Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556533/Gau-17011.inp" -scrdir="/scratch/webmo-13362/556533/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17012. 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 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Connectivi ty ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; --------------------------------------- C16H14O2 cis aldol condensation product --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 C 11 B11 6 A10 7 D9 0 C 12 B12 11 A11 6 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 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 16 A22 17 D21 0 O 13 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.41556 B2 1.37471 B3 1.34642 B4 1.34242 B5 1.34804 B6 1.34643 B7 1.34607 B8 1.10428 B9 1.10146 B10 1.35139 B11 1.3459 B12 1.3648 B13 1.36757 B14 1.3493 B15 1.34235 B16 1.34006 B17 1.34023 B18 1.34727 B19 1.09984 B20 1.10475 B21 1.10343 B22 1.10418 B23 1.10354 B24 1.21425 B25 1.10163 B26 1.09845 B27 1.10493 B28 1.10159 B29 1.11506 B30 1.11635 B31 1.11667 A1 118.53421 A2 125.39168 A3 122.11097 A4 122.11048 A5 116.02088 A6 115.4638 A7 118.47533 A8 122.37467 A9 124.96279 A10 132. A11 132. A12 125.76067 A13 117.63336 A14 121.35535 A15 120.14831 A16 119.24897 A17 117.68667 A18 123.43686 A19 120.1792 A20 120.31059 A21 119.76089 A22 116.4789 A23 119.07611 A24 110.04549 A25 117.69078 A26 120.92612 A27 116.99906 A28 107.68787 A29 110.39702 A30 110.25859 D1 -0.31453 D2 -179.908 D3 -0.21335 D4 0.5017 D5 -0.23366 D6 -179.32962 D7 178.83206 D8 -179.32199 D9 -4.15904 D10 9.88021 D11 171.51825 D12 164.15511 D13 179.24074 D14 -0.9273 D15 -0.93554 D16 2.90708 D17 172.34599 D18 179.188 D19 -179.21187 D20 178.73898 D21 -179.76752 D22 -18.05309 D23 -2.28574 D24 -173.42488 D25 -179.35031 D26 -179.95085 D27 -179.30998 D28 -61.34104 D29 62.63184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 estimate D2E/DX2 ! ! R2 R(1,30) 1.1151 estimate D2E/DX2 ! ! R3 R(1,31) 1.1164 estimate D2E/DX2 ! ! R4 R(1,32) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.3747 estimate D2E/DX2 ! ! R6 R(3,4) 1.3464 estimate D2E/DX2 ! ! R7 R(3,8) 1.3461 estimate D2E/DX2 ! ! R8 R(4,5) 1.3424 estimate D2E/DX2 ! ! R9 R(4,29) 1.1016 estimate D2E/DX2 ! ! R10 R(5,6) 1.348 estimate D2E/DX2 ! ! R11 R(5,28) 1.1049 estimate D2E/DX2 ! ! R12 R(6,7) 1.3464 estimate D2E/DX2 ! ! R13 R(6,11) 1.3514 estimate D2E/DX2 ! ! R14 R(7,8) 1.3421 estimate D2E/DX2 ! ! R15 R(7,10) 1.1015 estimate D2E/DX2 ! ! R16 R(8,9) 1.1043 estimate D2E/DX2 ! ! R17 R(11,12) 1.3459 estimate D2E/DX2 ! ! R18 R(11,27) 1.0985 estimate D2E/DX2 ! ! R19 R(12,13) 1.3648 estimate D2E/DX2 ! ! R20 R(12,26) 1.1016 estimate D2E/DX2 ! ! R21 R(13,14) 1.3676 estimate D2E/DX2 ! ! R22 R(13,25) 1.2142 estimate D2E/DX2 ! ! R23 R(14,15) 1.3493 estimate D2E/DX2 ! ! R24 R(14,19) 1.3473 estimate D2E/DX2 ! ! R25 R(15,16) 1.3424 estimate D2E/DX2 ! ! R26 R(15,24) 1.1035 estimate D2E/DX2 ! ! R27 R(16,17) 1.3401 estimate D2E/DX2 ! ! R28 R(16,23) 1.1042 estimate D2E/DX2 ! ! R29 R(17,18) 1.3402 estimate D2E/DX2 ! ! R30 R(17,22) 1.1034 estimate D2E/DX2 ! ! R31 R(18,19) 1.3436 estimate D2E/DX2 ! ! R32 R(18,21) 1.1048 estimate D2E/DX2 ! ! R33 R(19,20) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,30) 107.6879 estimate D2E/DX2 ! ! A2 A(2,1,31) 110.397 estimate D2E/DX2 ! ! A3 A(2,1,32) 110.2586 estimate D2E/DX2 ! ! A4 A(30,1,31) 108.2349 estimate D2E/DX2 ! ! A5 A(30,1,32) 108.3732 estimate D2E/DX2 ! ! A6 A(31,1,32) 111.7578 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5342 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.3917 estimate D2E/DX2 ! ! A9 A(2,3,8) 119.1437 estimate D2E/DX2 ! ! A10 A(4,3,8) 115.4638 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.111 estimate D2E/DX2 ! ! A12 A(3,4,29) 120.8894 estimate D2E/DX2 ! ! A13 A(5,4,29) 116.9991 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.1105 estimate D2E/DX2 ! ! A15 A(4,5,28) 116.9632 estimate D2E/DX2 ! ! A16 A(6,5,28) 120.9261 estimate D2E/DX2 ! ! A17 A(5,6,7) 116.0209 estimate D2E/DX2 ! ! A18 A(5,6,11) 119.0085 estimate D2E/DX2 ! ! A19 A(7,6,11) 124.9628 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4982 estimate D2E/DX2 ! ! A21 A(6,7,10) 122.3747 estimate D2E/DX2 ! ! A22 A(8,7,10) 116.1225 estimate D2E/DX2 ! ! A23 A(3,8,7) 122.7933 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.4753 estimate D2E/DX2 ! ! A25 A(7,8,9) 118.7308 estimate D2E/DX2 ! ! A26 A(6,11,12) 132.0 estimate D2E/DX2 ! ! A27 A(6,11,27) 110.2424 estimate D2E/DX2 ! ! A28 A(12,11,27) 117.6908 estimate D2E/DX2 ! ! A29 A(11,12,13) 132.0 estimate D2E/DX2 ! ! A30 A(11,12,26) 117.6903 estimate D2E/DX2 ! ! A31 A(13,12,26) 110.0455 estimate D2E/DX2 ! ! A32 A(12,13,14) 125.7607 estimate D2E/DX2 ! ! A33 A(12,13,25) 115.1299 estimate D2E/DX2 ! ! A34 A(14,13,25) 119.0761 estimate D2E/DX2 ! ! A35 A(13,14,15) 117.6334 estimate D2E/DX2 ! ! A36 A(13,14,19) 124.5682 estimate D2E/DX2 ! ! A37 A(15,14,19) 117.6867 estimate D2E/DX2 ! ! A38 A(14,15,16) 121.3553 estimate D2E/DX2 ! ! A39 A(14,15,24) 122.1552 estimate D2E/DX2 ! ! A40 A(16,15,24) 116.4789 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.1483 estimate D2E/DX2 ! ! A42 A(15,16,23) 120.09 estimate D2E/DX2 ! ! A43 A(17,16,23) 119.7609 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.249 estimate D2E/DX2 ! ! A45 A(16,17,22) 120.3106 estimate D2E/DX2 ! ! A46 A(18,17,22) 120.4178 estimate D2E/DX2 ! ! A47 A(17,18,19) 120.3937 estimate D2E/DX2 ! ! A48 A(17,18,21) 119.3926 estimate D2E/DX2 ! ! A49 A(19,18,21) 120.1792 estimate D2E/DX2 ! ! A50 A(14,19,18) 121.0915 estimate D2E/DX2 ! ! A51 A(14,19,20) 123.4369 estimate D2E/DX2 ! ! A52 A(18,19,20) 115.3289 estimate D2E/DX2 ! ! D1 D(30,1,2,3) -179.31 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.341 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 62.6318 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.3145 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.9779 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.908 estimate D2E/DX2 ! ! D7 D(2,3,4,29) -0.1805 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.2337 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 179.4938 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.9218 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.3664 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.3822 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.3296 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.2134 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 179.6442 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -179.9509 estimate D2E/DX2 ! ! D17 D(29,4,5,28) -0.0933 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.5017 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 179.5344 estimate D2E/DX2 ! ! D20 D(28,5,6,7) -179.3503 estimate D2E/DX2 ! ! D21 D(28,5,6,11) -0.3176 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.3542 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 178.8321 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.322 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.1357 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 176.9016 estimate D2E/DX2 ! ! D27 D(5,6,11,27) 0.0206 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -4.159 estimate D2E/DX2 ! ! D29 D(7,6,11,27) 178.96 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -0.0888 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.6223 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -179.3234 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.3877 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 9.8802 estimate D2E/DX2 ! ! D35 D(6,11,12,26) -176.6949 estimate D2E/DX2 ! ! D36 D(27,11,12,13) -173.4249 estimate D2E/DX2 ! ! D37 D(27,11,12,26) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 171.5183 estimate D2E/DX2 ! ! D39 D(11,12,13,25) -6.3501 estimate D2E/DX2 ! ! D40 D(26,12,13,14) -2.2857 estimate D2E/DX2 ! ! D41 D(26,12,13,25) 179.8459 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 164.1551 estimate D2E/DX2 ! ! D43 D(12,13,14,19) -19.7879 estimate D2E/DX2 ! ! D44 D(25,13,14,15) -18.0531 estimate D2E/DX2 ! ! D45 D(25,13,14,19) 158.0039 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 179.2407 estimate D2E/DX2 ! ! D47 D(13,14,15,24) -1.9855 estimate D2E/DX2 ! ! D48 D(19,14,15,16) 2.9071 estimate D2E/DX2 ! ! D49 D(19,14,15,24) -178.3191 estimate D2E/DX2 ! ! D50 D(13,14,19,18) -179.1593 estimate D2E/DX2 ! ! D51 D(13,14,19,20) -3.709 estimate D2E/DX2 ! ! D52 D(15,14,19,18) -3.1043 estimate D2E/DX2 ! ! D53 D(15,14,19,20) 172.346 estimate D2E/DX2 ! ! D54 D(14,15,16,17) -0.9273 estimate D2E/DX2 ! ! D55 D(14,15,16,23) 179.3993 estimate D2E/DX2 ! ! D56 D(24,15,16,17) -179.7675 estimate D2E/DX2 ! ! D57 D(24,15,16,23) 0.559 estimate D2E/DX2 ! ! D58 D(15,16,17,18) -0.9355 estimate D2E/DX2 ! ! D59 D(15,16,17,22) -179.2119 estimate D2E/DX2 ! ! D60 D(23,16,17,18) 178.739 estimate D2E/DX2 ! ! D61 D(23,16,17,22) 0.4626 estimate D2E/DX2 ! ! D62 D(16,17,18,19) 0.7346 estimate D2E/DX2 ! ! D63 D(16,17,18,21) -177.133 estimate D2E/DX2 ! ! D64 D(22,17,18,19) 179.009 estimate D2E/DX2 ! ! D65 D(22,17,18,21) 1.1415 estimate D2E/DX2 ! ! D66 D(17,18,19,14) 1.3373 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -174.4628 estimate D2E/DX2 ! ! D68 D(21,18,19,14) 179.188 estimate D2E/DX2 ! ! D69 D(21,18,19,20) 3.3879 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= 164 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415559 3 6 0 1.207729 0.000000 2.072236 4 6 0 2.417113 -0.006025 1.480453 5 6 0 3.557837 -0.007429 2.188153 6 6 0 3.564812 0.001356 3.536146 7 6 0 2.357945 0.001054 4.133090 8 6 0 1.222049 -0.000454 3.418227 9 1 0 0.257038 -0.007022 3.955020 10 1 0 2.241696 -0.011192 5.228329 11 6 0 4.749939 -0.010269 4.185456 12 6 0 5.060688 0.048247 5.493681 13 6 0 4.293281 -0.035012 6.619218 14 6 0 4.761560 -0.121581 7.901194 15 6 0 3.893420 0.130361 8.902925 16 6 0 4.269310 0.052138 10.189197 17 6 0 5.523553 -0.299667 10.503649 18 6 0 6.388178 -0.589421 9.521461 19 6 0 6.006397 -0.513743 8.235461 20 1 0 6.750047 -0.859757 7.502726 21 1 0 7.408499 -0.925714 9.779008 22 1 0 5.831828 -0.377411 11.560284 23 1 0 3.544153 0.272356 10.992231 24 1 0 2.848257 0.429338 8.713051 25 8 0 3.095170 -0.069827 6.425027 26 1 0 6.127852 0.077221 5.765559 27 1 0 5.578310 -0.025763 3.464232 28 1 0 4.502702 -0.018625 1.615456 29 1 0 2.509572 -0.014541 0.382787 30 1 0 -1.062269 0.012794 -0.338790 31 1 0 0.501827 0.918166 -0.389074 32 1 0 0.481583 -0.930333 -0.386654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415559 0.000000 3 C 2.398493 1.374712 0.000000 4 C 2.834469 2.417992 1.346422 0.000000 5 C 4.176874 3.640764 2.352977 1.342421 0.000000 6 C 5.021177 4.147865 2.774685 2.354388 1.348040 7 C 4.758396 3.597899 2.360109 2.653306 2.285300 8 C 3.630107 2.346078 1.346067 2.276659 2.639894 9 H 3.963370 2.552447 2.109204 3.284724 3.743942 10 H 5.688651 4.422956 3.321165 3.751983 3.312841 11 C 6.330882 5.498578 4.124689 3.571994 2.326013 12 C 7.469499 6.499536 5.153048 4.805979 3.631553 13 C 7.889711 6.746226 5.495171 5.470627 4.491768 14 C 9.225839 8.046782 6.827976 6.836352 5.839591 15 C 9.717910 8.440164 7.340861 7.569093 6.724565 16 C 11.047600 9.757379 8.675313 8.903720 8.032836 17 C 11.871229 10.639211 9.476543 9.547474 8.549673 18 C 11.481047 10.337402 9.092602 8.987075 7.882065 19 C 10.206055 9.102297 7.827930 7.666217 6.543832 20 H 10.128831 9.129947 7.806837 7.467995 6.257904 21 H 12.303324 11.211159 9.934829 9.727578 8.561070 22 H 12.953486 11.707609 10.561618 10.649000 9.651153 23 H 11.552676 10.215079 9.224931 9.582361 8.808533 24 H 9.176827 7.845400 6.853910 7.258506 6.577885 25 O 7.132035 5.888949 4.744902 4.991257 4.262518 26 H 8.414167 7.515254 6.152577 5.669096 4.405676 27 H 6.566514 5.942665 4.586970 3.732148 2.389774 28 H 4.783761 4.507176 3.326536 2.089992 1.104933 29 H 2.538639 2.713813 2.132896 1.101586 2.087644 30 H 1.115060 2.050932 3.311511 3.926334 5.266046 31 H 1.116350 2.086039 2.720179 2.831534 4.103416 32 H 1.116666 2.084566 2.727444 2.843714 4.116397 6 7 8 9 10 6 C 0.000000 7 C 1.346429 0.000000 8 C 2.345730 1.342122 0.000000 9 H 3.334201 2.108455 1.104281 0.000000 10 H 2.148088 1.101460 2.077562 2.358007 0.000000 11 C 1.351393 2.392594 3.610367 4.498808 2.716408 12 C 2.464099 3.026261 4.364061 5.044361 2.832077 13 C 3.168174 3.150820 4.436216 4.836320 2.478738 14 C 4.527799 4.471132 5.713126 5.989669 3.675066 15 C 5.378377 5.012557 6.102069 6.141979 4.031239 16 C 6.690439 6.350776 7.425268 7.413959 5.359612 17 C 7.243851 7.120079 8.294316 8.408707 6.219550 18 C 6.644126 6.754701 8.017807 8.301525 5.996553 19 C 5.320736 5.514134 6.808759 7.185685 4.844417 20 H 5.159554 5.602322 6.926782 7.447989 5.120369 21 H 7.389635 7.631735 8.921200 9.268561 6.945566 22 H 8.346832 8.208185 9.364040 9.436922 7.288128 23 H 7.461037 6.966241 7.926672 7.772098 5.916025 24 H 5.243755 4.626000 5.555577 5.435410 3.564445 25 O 2.927672 2.408631 3.543197 3.762960 1.471034 26 H 3.397824 4.108888 5.439017 6.144233 3.924111 27 H 2.014963 3.289200 4.356577 5.343889 3.774287 28 H 2.137542 3.307393 3.743394 4.847614 4.262049 29 H 3.325275 3.753399 3.297243 4.223129 4.852942 30 H 6.035325 5.629895 4.396983 4.491968 6.473761 31 H 5.062586 4.973553 3.982226 4.448264 5.953660 32 H 5.075698 4.981596 3.986237 4.444442 5.955741 11 12 13 14 15 11 C 0.000000 12 C 1.345898 0.000000 13 C 2.476358 1.364800 0.000000 14 C 3.717423 2.431962 1.367568 0.000000 15 C 4.796657 3.604470 2.324339 1.349299 0.000000 16 C 6.023271 4.761739 3.571122 2.346794 1.342351 17 C 6.371953 5.043319 4.083186 2.717557 2.324774 18 C 5.611790 4.288573 3.622012 2.343080 2.669174 19 C 4.270213 2.954244 2.403371 1.347273 2.307607 20 H 3.965646 2.777529 2.737972 2.158185 3.331848 21 H 6.260495 4.982453 4.525726 3.343516 3.773406 22 H 7.462798 6.130213 5.186375 3.820976 3.328185 23 H 6.918524 5.708253 4.447348 3.345411 2.123052 24 H 4.930392 3.924847 2.586088 2.150198 1.103542 25 O 2.785226 2.178212 1.214246 2.226793 2.610988 26 H 2.098338 1.101634 2.026569 2.543071 3.852087 27 H 1.098454 2.095727 3.406659 4.512526 5.695841 28 H 2.581878 3.918730 5.008170 6.291908 7.314412 29 H 4.413565 5.712563 6.486533 7.849163 8.633005 30 H 7.365535 8.456334 8.780552 10.091204 10.487229 31 H 6.311480 7.493116 8.024951 9.378430 9.922942 32 H 6.322149 7.516925 8.025764 9.362730 9.952989 16 17 18 19 20 16 C 0.000000 17 C 1.340064 0.000000 18 C 2.312373 1.340233 0.000000 19 C 2.674841 2.328871 1.343607 0.000000 20 H 3.768651 3.289912 2.068652 1.099837 0.000000 21 H 3.313451 2.114252 1.104753 2.125593 2.370520 22 H 2.122700 1.103429 2.123975 3.332192 4.188025 23 H 1.104180 2.117534 3.315766 3.778939 4.871969 24 H 2.083429 3.300742 3.771264 3.330367 4.283763 25 O 3.944928 4.752371 4.549921 3.456874 3.891472 26 H 4.798268 4.791316 3.823477 2.542520 2.069494 27 H 6.851620 7.044956 6.137069 4.815186 4.286951 28 H 8.577208 8.951038 8.147744 6.806666 6.357516 29 H 9.963272 10.563958 9.944316 8.610545 8.330039 30 H 11.801093 12.689727 12.373212 11.124796 11.103289 31 H 11.262493 12.056213 11.625001 10.331179 10.221633 32 H 11.276557 12.017400 11.540140 10.248804 10.076753 21 22 23 24 25 21 H 0.000000 22 H 2.441203 0.000000 23 H 4.223796 2.445064 0.000000 24 H 4.875268 4.202294 2.388216 0.000000 25 O 5.530510 5.827072 4.601959 2.354822 0.000000 26 H 4.330555 5.820065 5.833668 4.423510 3.107037 27 H 6.635955 8.107649 7.803681 5.933836 3.864483 28 H 8.712637 10.039666 9.430132 7.301624 5.011561 29 H 10.635727 11.666426 10.663628 8.348954 6.070803 30 H 13.228928 13.757500 12.234318 9.869223 7.939795 31 H 12.429477 13.148178 11.798598 9.412405 7.357549 32 H 12.301336 13.101915 11.845033 9.500236 7.346449 26 27 28 29 30 26 H 0.000000 27 H 2.368271 0.000000 28 H 4.457987 2.138914 0.000000 29 H 6.486494 4.348859 2.343514 0.000000 30 H 9.432130 7.652565 5.898218 3.644101 0.000000 31 H 8.380863 6.442798 4.571950 2.344515 1.807934 32 H 8.411019 6.451681 4.583564 2.354454 1.809768 31 32 31 H 0.000000 32 H 1.848612 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.220837 -0.579354 0.122155 2 8 0 4.966207 -1.234852 0.127730 3 6 0 3.825850 -0.470956 0.051027 4 6 0 3.791095 0.872887 -0.024691 5 6 0 2.636455 1.553989 -0.095394 6 6 0 1.438721 0.935419 -0.099309 7 6 0 1.467568 -0.408208 -0.017422 8 6 0 2.626247 -1.081549 0.055841 9 1 0 2.596427 -2.183075 0.127864 10 1 0 0.550254 -1.017440 0.006744 11 6 0 0.315030 1.683438 -0.162958 12 6 0 -0.986553 1.348923 -0.236595 13 6 0 -1.631602 0.154110 -0.098701 14 6 0 -2.986651 -0.020241 -0.038014 15 6 0 -3.466377 -1.266915 -0.228469 16 6 0 -4.782298 -1.525455 -0.170028 17 6 0 -5.650309 -0.540842 0.099910 18 6 0 -5.187297 0.695943 0.328403 19 6 0 -3.868962 0.949301 0.272889 20 1 0 -3.572633 1.966972 0.566445 21 1 0 -5.896312 1.499122 0.597996 22 1 0 -6.731428 -0.752865 0.161409 23 1 0 -5.152870 -2.551778 -0.338998 24 1 0 -2.806861 -2.121159 -0.458930 25 8 0 -0.906537 -0.813354 0.013932 26 1 0 -1.720093 2.164968 -0.334497 27 1 0 0.570889 2.750862 -0.204722 28 1 0 2.706932 2.655392 -0.148510 29 1 0 4.720999 1.463451 -0.026588 30 1 0 7.012544 -1.362593 0.177795 31 1 0 6.358400 -0.010526 -0.828502 32 1 0 6.315855 0.081380 1.017334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7728631 0.1579209 0.1456854 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1178.9237423286 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 2.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18317523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1595 1023. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 9.52D-13 for 1191 1176. Error on total polarization charges = 0.01059 SCF Done: E(RB3LYP) = -768.453568376 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18339 -19.10914 -10.24574 -10.24339 -10.24225 Alpha occ. eigenvalues -- -10.20239 -10.18999 -10.18735 -10.18617 -10.18431 Alpha occ. eigenvalues -- -10.18375 -10.18243 -10.18089 -10.17904 -10.17436 Alpha occ. eigenvalues -- -10.17266 -10.16965 -10.15120 -1.06651 -1.04771 Alpha occ. eigenvalues -- -0.89125 -0.88795 -0.81798 -0.79373 -0.76480 Alpha occ. eigenvalues -- -0.75860 -0.74881 -0.70751 -0.66945 -0.63620 Alpha occ. eigenvalues -- -0.61662 -0.60935 -0.58870 -0.55343 -0.54260 Alpha occ. eigenvalues -- -0.51908 -0.50542 -0.49805 -0.47105 -0.46939 Alpha occ. eigenvalues -- -0.46299 -0.44610 -0.43234 -0.43110 -0.42771 Alpha occ. eigenvalues -- -0.42226 -0.41607 -0.40338 -0.39827 -0.37684 Alpha occ. eigenvalues -- -0.37602 -0.36655 -0.35524 -0.34710 -0.34295 Alpha occ. eigenvalues -- -0.33468 -0.31129 -0.28424 -0.26928 -0.26435 Alpha occ. eigenvalues -- -0.25568 -0.22417 -0.21894 Alpha virt. eigenvalues -- -0.07806 -0.01432 0.00437 0.01206 0.05528 Alpha virt. eigenvalues -- 0.08552 0.09184 0.10921 0.11342 0.12037 Alpha virt. eigenvalues -- 0.13766 0.14603 0.15028 0.15412 0.16516 Alpha virt. eigenvalues -- 0.16977 0.18554 0.19678 0.19827 0.20807 Alpha virt. eigenvalues -- 0.22238 0.23341 0.25522 0.26917 0.28429 Alpha virt. eigenvalues -- 0.29797 0.30867 0.32954 0.33419 0.34674 Alpha virt. eigenvalues -- 0.35591 0.37802 0.38120 0.41594 0.42232 Alpha virt. eigenvalues -- 0.46480 0.48116 0.49862 0.50606 0.51179 Alpha virt. eigenvalues -- 0.51679 0.52617 0.53910 0.54637 0.55487 Alpha virt. eigenvalues -- 0.56142 0.56516 0.56967 0.57479 0.57982 Alpha virt. eigenvalues -- 0.58521 0.58933 0.59514 0.60431 0.61566 Alpha virt. eigenvalues -- 0.62054 0.62144 0.62388 0.62866 0.63604 Alpha virt. eigenvalues -- 0.64262 0.65005 0.65608 0.66183 0.66860 Alpha virt. eigenvalues -- 0.67554 0.70057 0.71161 0.73465 0.73875 Alpha virt. eigenvalues -- 0.75044 0.76028 0.77907 0.78704 0.79343 Alpha virt. eigenvalues -- 0.80834 0.82179 0.82514 0.82635 0.83447 Alpha virt. eigenvalues -- 0.84120 0.84777 0.85121 0.85891 0.88280 Alpha virt. eigenvalues -- 0.88415 0.89653 0.92376 0.93559 0.94456 Alpha virt. eigenvalues -- 0.96137 0.96530 0.98321 0.99896 1.00236 Alpha virt. eigenvalues -- 1.01384 1.03236 1.03557 1.04842 1.06473 Alpha virt. eigenvalues -- 1.07643 1.09534 1.10308 1.12888 1.14598 Alpha virt. eigenvalues -- 1.16537 1.18268 1.20377 1.22019 1.23159 Alpha virt. eigenvalues -- 1.23651 1.24358 1.24926 1.26054 1.28680 Alpha virt. eigenvalues -- 1.29587 1.32804 1.35606 1.37209 1.39071 Alpha virt. eigenvalues -- 1.41605 1.42353 1.42545 1.43705 1.45393 Alpha virt. eigenvalues -- 1.46142 1.47038 1.48858 1.49657 1.50860 Alpha virt. eigenvalues -- 1.51930 1.52521 1.53766 1.54105 1.54723 Alpha virt. eigenvalues -- 1.57104 1.59710 1.70175 1.71612 1.74283 Alpha virt. eigenvalues -- 1.78507 1.79338 1.82699 1.84251 1.84818 Alpha virt. eigenvalues -- 1.86268 1.87745 1.88058 1.89230 1.90361 Alpha virt. eigenvalues -- 1.91726 1.93405 1.94321 1.95395 1.98333 Alpha virt. eigenvalues -- 1.98948 2.01319 2.02269 2.04840 2.05619 Alpha virt. eigenvalues -- 2.08421 2.11080 2.11665 2.12115 2.12953 Alpha virt. eigenvalues -- 2.13555 2.15597 2.17127 2.17493 2.18782 Alpha virt. eigenvalues -- 2.21102 2.21769 2.23707 2.24157 2.25630 Alpha virt. eigenvalues -- 2.27277 2.28106 2.31267 2.33429 2.34577 Alpha virt. eigenvalues -- 2.36016 2.37251 2.39731 2.40713 2.41335 Alpha virt. eigenvalues -- 2.45165 2.48470 2.52286 2.54481 2.57285 Alpha virt. eigenvalues -- 2.58849 2.61868 2.65199 2.68833 2.69832 Alpha virt. eigenvalues -- 2.71539 2.73612 2.76021 2.77190 2.78851 Alpha virt. eigenvalues -- 2.80897 2.82536 2.83100 2.84123 2.86785 Alpha virt. eigenvalues -- 2.91903 2.97299 2.98098 3.03746 3.05760 Alpha virt. eigenvalues -- 3.08172 3.13591 3.24808 3.38913 3.43916 Alpha virt. eigenvalues -- 3.60304 3.61846 4.06862 4.07598 4.12320 Alpha virt. eigenvalues -- 4.12553 4.13550 4.14170 4.17358 4.18589 Alpha virt. eigenvalues -- 4.23784 4.33136 4.33887 4.35178 4.39299 Alpha virt. eigenvalues -- 4.48320 4.62249 4.62677 4.81909 4.89194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914575 0.236704 -0.042913 -0.004135 0.000434 -0.000025 2 O 0.236704 8.230945 0.286697 -0.069790 0.005152 0.000155 3 C -0.042913 0.286697 4.522863 0.438315 0.010475 -0.042326 4 C -0.004135 -0.069790 0.438315 5.190530 0.441762 0.005500 5 C 0.000434 0.005152 0.010475 0.441762 5.170547 0.468889 6 C -0.000025 0.000155 -0.042326 0.005500 0.468889 4.546297 7 C -0.000095 0.003354 -0.001270 -0.067230 -0.064710 0.558885 8 C 0.003604 -0.053689 0.500863 -0.054873 -0.083152 -0.003857 9 H -0.000252 -0.000072 -0.053237 0.010501 0.000408 0.003995 10 H 0.000004 -0.000065 0.006881 -0.000497 0.009690 -0.025307 11 C -0.000000 0.000001 0.000177 0.011670 -0.062474 0.403664 12 C 0.000000 -0.000000 0.000088 -0.000639 0.016370 -0.009016 13 C -0.000000 0.000000 -0.000017 0.000018 -0.000587 -0.014963 14 C -0.000000 0.000000 -0.000000 0.000000 -0.000018 -0.000570 15 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000086 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000036 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000006 21 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000007 25 O -0.000000 0.000000 -0.000166 0.000012 -0.000477 -0.017995 26 H -0.000000 0.000000 -0.000001 0.000006 -0.000316 0.002680 27 H 0.000000 -0.000000 -0.000025 0.001018 -0.016545 -0.046894 28 H -0.000012 -0.000055 0.003626 -0.041467 0.350973 -0.045704 29 H 0.006539 -0.008979 -0.046677 0.348148 -0.032767 0.003375 30 H 0.381137 -0.030705 0.002539 0.000100 0.000007 -0.000000 31 H 0.364869 -0.035954 -0.005248 0.004632 -0.000231 0.000010 32 H 0.365283 -0.036257 -0.005038 0.004446 -0.000184 0.000002 7 8 9 10 11 12 1 C -0.000095 0.003604 -0.000252 0.000004 -0.000000 0.000000 2 O 0.003354 -0.053689 -0.000072 -0.000065 0.000001 -0.000000 3 C -0.001270 0.500863 -0.053237 0.006881 0.000177 0.000088 4 C -0.067230 -0.054873 0.010501 -0.000497 0.011670 -0.000639 5 C -0.064710 -0.083152 0.000408 0.009690 -0.062474 0.016370 6 C 0.558885 -0.003857 0.003995 -0.025307 0.403664 -0.009016 7 C 5.198668 0.428784 -0.047637 0.340123 -0.079432 -0.034480 8 C 0.428784 5.174074 0.351304 -0.051530 0.018683 -0.000907 9 H -0.047637 0.351304 0.618534 -0.009403 -0.000261 -0.000027 10 H 0.340123 -0.051530 -0.009403 0.508816 -0.019642 0.017756 11 C -0.079432 0.018683 -0.000261 -0.019642 5.181721 0.414996 12 C -0.034480 -0.000907 -0.000027 0.017756 0.414996 5.527319 13 C 0.008518 0.000174 0.000016 -0.014661 -0.000550 0.324944 14 C 0.000439 0.000025 0.000002 -0.002109 0.011204 -0.141548 15 C -0.000157 -0.000003 -0.000000 0.000574 -0.000565 0.024558 16 C -0.000000 -0.000000 -0.000000 0.000015 0.000004 -0.000385 17 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000038 18 C -0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000014 19 C 0.000029 0.000000 -0.000000 -0.000067 0.000885 -0.020617 20 H -0.000001 -0.000000 -0.000000 -0.000000 0.000142 0.005405 21 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000025 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000004 24 H -0.000050 -0.000002 -0.000001 0.000418 -0.000008 0.001535 25 O -0.088335 0.005763 0.000443 0.000852 0.003627 -0.149219 26 H 0.000534 0.000022 0.000000 -0.000467 -0.027848 0.315472 27 H 0.009643 -0.000342 0.000006 -0.000075 0.346592 -0.045464 28 H 0.007606 0.000796 0.000028 -0.000177 -0.011958 0.000309 29 H 0.001313 0.005758 -0.000234 0.000012 -0.000286 0.000005 30 H 0.000005 -0.000093 -0.000031 -0.000000 -0.000000 0.000000 31 H -0.000012 0.000096 0.000034 -0.000000 0.000000 -0.000000 32 H -0.000008 0.000077 0.000033 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 C -0.000017 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000018 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000587 -0.000018 0.000000 0.000000 -0.000000 -0.000000 6 C -0.014963 -0.000570 0.000086 0.000000 -0.000000 -0.000000 7 C 0.008518 0.000439 -0.000157 -0.000000 0.000000 -0.000000 8 C 0.000174 0.000025 -0.000003 -0.000000 0.000000 0.000000 9 H 0.000016 0.000002 -0.000000 -0.000000 0.000000 0.000000 10 H -0.014661 -0.002109 0.000574 0.000015 -0.000000 0.000000 11 C -0.000550 0.011204 -0.000565 0.000004 0.000000 -0.000009 12 C 0.324944 -0.141548 0.024558 -0.000385 -0.000038 -0.000014 13 C 4.598353 0.291298 -0.013827 0.007702 0.001370 0.009227 14 C 0.291298 5.022484 0.423885 -0.009227 -0.040683 -0.007187 15 C -0.013827 0.423885 5.087142 0.490440 -0.036344 -0.055584 16 C 0.007702 -0.009227 0.490440 4.903402 0.556210 -0.027557 17 C 0.001370 -0.040683 -0.036344 0.556210 4.824768 0.574585 18 C 0.009227 -0.007187 -0.055584 -0.027557 0.574585 4.859932 19 C -0.070333 0.538969 -0.094662 -0.055190 -0.043159 0.517979 20 H -0.011436 -0.041376 0.006568 0.000540 0.005594 -0.043596 21 H -0.000294 0.003464 0.001486 0.005284 -0.044006 0.356557 22 H 0.000008 0.000847 0.005266 -0.043987 0.359151 -0.043975 23 H -0.000249 0.003772 -0.038317 0.359514 -0.045572 0.005480 24 H -0.011547 -0.054816 0.362083 -0.049742 0.006170 0.000327 25 O 0.537080 -0.112937 0.001974 0.001947 -0.000018 -0.000128 26 H -0.035991 -0.009851 -0.000998 -0.000020 -0.000001 0.000718 27 H 0.004168 -0.000121 0.000002 -0.000000 0.000000 -0.000000 28 H 0.000013 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 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 0.000000 0.000000 2 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 C -0.000036 0.000006 0.000000 -0.000000 0.000000 0.000007 7 C 0.000029 -0.000001 -0.000000 0.000000 0.000000 -0.000050 8 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 10 H -0.000067 -0.000000 -0.000000 0.000000 -0.000000 0.000418 11 C 0.000885 0.000142 0.000000 0.000000 -0.000000 -0.000008 12 C -0.020617 0.005405 0.000025 -0.000000 0.000004 0.001535 13 C -0.070333 -0.011436 -0.000294 0.000008 -0.000249 -0.011547 14 C 0.538969 -0.041376 0.003464 0.000847 0.003772 -0.054816 15 C -0.094662 0.006568 0.001486 0.005266 -0.038317 0.362083 16 C -0.055190 0.000540 0.005284 -0.043987 0.359514 -0.049742 17 C -0.043159 0.005594 -0.044006 0.359151 -0.045572 0.006170 18 C 0.517979 -0.043596 0.356557 -0.043975 0.005480 0.000327 19 C 5.067848 0.352000 -0.036597 0.005998 0.001233 0.006977 20 H 0.352000 0.571411 -0.006946 -0.000232 0.000024 -0.000148 21 H -0.036597 -0.006946 0.581764 -0.006790 -0.000228 0.000025 22 H 0.005998 -0.000232 -0.006790 0.582835 -0.006749 -0.000218 23 H 0.001233 0.000024 -0.000228 -0.006749 0.583278 -0.007249 24 H 0.006977 -0.000148 0.000025 -0.000218 -0.007249 0.580170 25 O 0.003983 -0.000042 0.000001 0.000000 -0.000003 0.017714 26 H 0.008352 0.003901 -0.000013 -0.000000 0.000000 -0.000071 27 H -0.000014 0.000004 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 -0.000012 0.006539 0.381137 2 O 0.000000 0.000000 -0.000000 -0.000055 -0.008979 -0.030705 3 C -0.000166 -0.000001 -0.000025 0.003626 -0.046677 0.002539 4 C 0.000012 0.000006 0.001018 -0.041467 0.348148 0.000100 5 C -0.000477 -0.000316 -0.016545 0.350973 -0.032767 0.000007 6 C -0.017995 0.002680 -0.046894 -0.045704 0.003375 -0.000000 7 C -0.088335 0.000534 0.009643 0.007606 0.001313 0.000005 8 C 0.005763 0.000022 -0.000342 0.000796 0.005758 -0.000093 9 H 0.000443 0.000000 0.000006 0.000028 -0.000234 -0.000031 10 H 0.000852 -0.000467 -0.000075 -0.000177 0.000012 -0.000000 11 C 0.003627 -0.027848 0.346592 -0.011958 -0.000286 -0.000000 12 C -0.149219 0.315472 -0.045464 0.000309 0.000005 0.000000 13 C 0.537080 -0.035991 0.004168 0.000013 -0.000000 -0.000000 14 C -0.112937 -0.009851 -0.000121 0.000000 -0.000000 -0.000000 15 C 0.001974 -0.000998 0.000002 0.000000 -0.000000 -0.000000 16 C 0.001947 -0.000020 -0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000018 -0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.000128 0.000718 -0.000000 0.000000 0.000000 0.000000 19 C 0.003983 0.008352 -0.000014 -0.000000 0.000000 -0.000000 20 H -0.000042 0.003901 0.000004 0.000000 -0.000000 -0.000000 21 H 0.000001 -0.000013 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 H -0.000003 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H 0.017714 -0.000071 0.000000 0.000000 -0.000000 -0.000000 25 O 8.341118 0.007045 0.000113 0.000002 0.000000 0.000000 26 H 0.007045 0.621013 -0.008533 -0.000037 -0.000000 -0.000000 27 H 0.000113 -0.008533 0.592939 0.011285 -0.000043 -0.000000 28 H 0.000002 -0.000037 0.011285 0.585308 -0.007768 -0.000000 29 H 0.000000 -0.000000 -0.000043 -0.007768 0.579178 -0.000135 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000135 0.531799 31 H -0.000000 -0.000000 0.000000 0.000001 0.002020 -0.031007 32 H -0.000000 0.000000 0.000000 0.000002 0.001940 -0.031098 31 32 1 C 0.364869 0.365283 2 O -0.035954 -0.036257 3 C -0.005248 -0.005038 4 C 0.004632 0.004446 5 C -0.000231 -0.000184 6 C 0.000010 0.000002 7 C -0.000012 -0.000008 8 C 0.000096 0.000077 9 H 0.000034 0.000033 10 H -0.000000 -0.000000 11 C 0.000000 -0.000000 12 C -0.000000 0.000000 13 C 0.000000 -0.000000 14 C 0.000000 -0.000000 15 C -0.000000 0.000000 16 C -0.000000 0.000000 17 C 0.000000 0.000000 18 C -0.000000 0.000000 19 C -0.000000 0.000000 20 H -0.000000 0.000000 21 H 0.000000 -0.000000 22 H 0.000000 0.000000 23 H -0.000000 0.000000 24 H -0.000000 0.000000 25 O -0.000000 -0.000000 26 H -0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000001 0.000002 29 H 0.002020 0.001940 30 H -0.031007 -0.031098 31 H 0.577148 -0.039867 32 H -0.039867 0.577303 Mulliken charges: 1 1 C -0.225715 2 O -0.527440 3 C 0.424395 4 C -0.218027 5 C -0.213247 6 C 0.213145 7 C -0.174483 8 C -0.241574 9 H 0.125849 10 H 0.238859 11 C -0.190334 12 C -0.246431 13 C 0.391567 14 C 0.124055 15 C -0.163609 16 C -0.138952 17 C -0.118026 18 C -0.146757 19 C -0.183580 20 H 0.158181 21 H 0.146268 22 H 0.147845 23 H 0.145063 24 H 0.148426 25 O -0.552356 26 H 0.124403 27 H 0.152287 28 H 0.147228 29 H 0.148601 30 H 0.177482 31 H 0.163508 32 H 0.163368 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278643 2 O -0.527440 3 C 0.424395 4 C -0.069426 5 C -0.066019 6 C 0.213145 7 C 0.064376 8 C -0.115725 11 C -0.038047 12 C -0.122028 13 C 0.391567 14 C 0.124055 15 C -0.015183 16 C 0.006111 17 C 0.029819 18 C -0.000489 19 C -0.025399 25 O -0.552356 Electronic spatial extent (au): = 7020.2326 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2712 Y= 3.1591 Z= 0.0030 Tot= 3.1707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2373 YY= -96.0054 ZZ= -106.2699 XY= 5.3589 XZ= -0.8256 YZ= 1.4614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.2669 YY= -7.5012 ZZ= -17.7657 XY= 5.3589 XZ= -0.8256 YZ= 1.4614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.5983 YYY= 2.5493 ZZZ= 1.3005 XYY= -10.1809 XXY= 13.7501 XXZ= 9.8372 XZZ= 11.8046 YZZ= -3.5116 YYZ= -0.9894 XYZ= -6.8139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6483.0958 YYYY= -804.2326 ZZZZ= -131.6582 XXXY= 59.1723 XXXZ= -32.7592 YYYX= 22.8098 YYYZ= 5.3788 ZZZX= 4.4038 ZZZY= 0.8186 XXYY= -1472.2601 XXZZ= -1486.1651 YYZZ= -175.1772 XXYZ= 30.2381 YYXZ= -0.6612 ZZXY= -11.5792 N-N= 1.178923742329D+03 E-N=-4.146674575359D+03 KE= 7.639995107363D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001550830 -0.000153107 -0.015263777 2 8 0.003278002 0.000308349 0.013192742 3 6 -0.045184734 -0.000138928 -0.030195167 4 6 0.013338190 -0.000197496 -0.081924861 5 6 0.046784298 -0.000773068 -0.051352477 6 6 -0.015639825 -0.003417737 -0.002158631 7 6 -0.056324434 0.001001360 0.047088105 8 6 -0.064529062 -0.000043633 0.033797139 9 1 0.007084802 0.000316587 -0.005477331 10 1 0.000736111 0.002118833 -0.037730539 11 6 0.068853481 0.005134739 0.012974877 12 6 0.097194634 -0.000323006 -0.018546984 13 6 -0.036977561 0.000372827 -0.049385892 14 6 0.017802502 -0.001076868 0.031924485 15 6 -0.067942535 0.023182921 0.006598924 16 6 -0.047756954 0.014607965 0.047369966 17 6 0.021781316 -0.004543130 0.068939913 18 6 0.064982785 -0.021818794 0.015900959 19 6 0.056830686 -0.020452822 -0.037692843 20 1 -0.009084280 0.007170440 -0.000439151 21 1 -0.009499807 0.003492637 -0.004222411 22 1 -0.002228550 0.001313212 -0.009414961 23 1 0.006050782 -0.001665307 -0.008331902 24 1 0.013108255 -0.003812980 -0.006192392 25 8 -0.059926884 -0.003330787 0.057735163 26 1 -0.002051724 0.001010320 -0.015137778 27 1 0.004453699 0.001233492 0.011477754 28 1 -0.006971589 0.000290179 0.007602999 29 1 -0.002576275 0.000245167 0.009292384 30 1 0.012874541 -0.000306207 0.007778405 31 1 -0.003496726 -0.012571864 0.001010496 32 1 -0.003412313 0.012826705 0.000782786 ------------------------------------------------------------------- Cartesian Forces: Max 0.097194634 RMS 0.029120903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.205977132 RMS 0.041361300 Search for a local minimum. Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01486 0.02026 0.02518 0.02539 0.02554 Eigenvalues --- 0.02647 0.02704 0.02704 0.02732 0.02772 Eigenvalues --- 0.02775 0.02785 0.02791 0.02804 0.02804 Eigenvalues --- 0.02809 0.02811 0.02819 0.02822 0.02824 Eigenvalues --- 0.02831 0.02835 0.02840 0.02858 0.02866 Eigenvalues --- 0.02872 0.02882 0.10181 0.10632 0.15958 Eigenvalues --- 0.15967 0.15990 0.15992 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21995 0.22000 Eigenvalues --- 0.22000 0.22004 0.22017 0.22943 0.23453 Eigenvalues --- 0.23999 0.24941 0.24992 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.31904 0.31937 0.32070 Eigenvalues --- 0.33142 0.33162 0.33213 0.33224 0.33293 Eigenvalues --- 0.33306 0.33502 0.33507 0.33521 0.33700 Eigenvalues --- 0.33854 0.43136 0.49381 0.49719 0.50080 Eigenvalues --- 0.50082 0.50169 0.51447 0.51989 0.54726 Eigenvalues --- 0.55609 0.55630 0.55789 0.55903 0.56128 Eigenvalues --- 0.56395 0.56544 0.56700 0.57065 0.97979 RFO step: Lambda=-3.73003320D-01 EMin= 1.48597002D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.28758461 RMS(Int)= 0.00972060 Iteration 2 RMS(Cart)= 0.15122476 RMS(Int)= 0.00232966 Iteration 3 RMS(Cart)= 0.00689061 RMS(Int)= 0.00001773 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00001772 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 0.00569 0.00000 0.00286 0.00286 2.67788 R2 2.10716 -0.01463 0.00000 -0.00854 -0.00854 2.09862 R3 2.10960 -0.01226 0.00000 -0.00717 -0.00717 2.10243 R4 2.11019 -0.01243 0.00000 -0.00727 -0.00727 2.10293 R5 2.59783 -0.01034 0.00000 -0.00479 -0.00479 2.59304 R6 2.54437 0.05234 0.00000 0.02230 0.02227 2.56664 R7 2.54370 0.05380 0.00000 0.02305 0.02302 2.56672 R8 2.53681 0.04927 0.00000 0.02109 0.02109 2.55790 R9 2.08170 -0.00948 0.00000 -0.00542 -0.00542 2.07628 R10 2.54743 0.08517 0.00000 0.03748 0.03751 2.58494 R11 2.08802 -0.00991 0.00000 -0.00569 -0.00569 2.08233 R12 2.54438 0.08918 0.00000 0.03922 0.03925 2.58363 R13 2.55376 0.15112 0.00000 0.06645 0.06645 2.62021 R14 2.53624 0.05754 0.00000 0.02488 0.02488 2.56113 R15 2.08146 -0.03762 0.00000 -0.02149 -0.02149 2.05996 R16 2.08679 -0.00886 0.00000 -0.00508 -0.00508 2.08171 R17 2.54338 0.08640 0.00000 0.03751 0.03751 2.58089 R18 2.07578 -0.00419 0.00000 -0.00239 -0.00239 2.07339 R19 2.57910 0.12314 0.00000 0.05581 0.05581 2.63490 R20 2.08179 -0.00570 0.00000 -0.00326 -0.00326 2.07853 R21 2.58433 0.11321 0.00000 0.05162 0.05162 2.63595 R22 2.29459 0.04999 0.00000 0.01495 0.01495 2.30955 R23 2.54980 0.06578 0.00000 0.02877 0.02877 2.57858 R24 2.54598 0.06657 0.00000 0.02898 0.02898 2.57496 R25 2.53668 0.05721 0.00000 0.02463 0.02463 2.56131 R26 2.08539 -0.01238 0.00000 -0.00710 -0.00710 2.07829 R27 2.53235 0.06525 0.00000 0.02795 0.02795 2.56031 R28 2.08660 -0.01037 0.00000 -0.00595 -0.00595 2.08065 R29 2.53267 0.06274 0.00000 0.02689 0.02689 2.55956 R30 2.08518 -0.00973 0.00000 -0.00558 -0.00558 2.07960 R31 2.53905 0.05825 0.00000 0.02516 0.02516 2.56420 R32 2.08768 -0.01082 0.00000 -0.00621 -0.00621 2.08147 R33 2.07839 -0.00811 0.00000 -0.00462 -0.00462 2.07377 A1 1.87951 -0.00633 0.00000 -0.00479 -0.00479 1.87472 A2 1.92679 0.00471 0.00000 0.00357 0.00357 1.93036 A3 1.92438 0.00515 0.00000 0.00390 0.00390 1.92827 A4 1.88906 0.00120 0.00000 0.00093 0.00094 1.88999 A5 1.89147 0.00092 0.00000 0.00071 0.00072 1.89219 A6 1.95054 -0.00585 0.00000 -0.00447 -0.00448 1.94607 A7 2.06881 -0.00105 0.00000 -0.00068 -0.00068 2.06813 A8 2.18850 -0.00157 0.00000 -0.00037 -0.00034 2.18816 A9 2.07945 -0.00810 0.00000 -0.00461 -0.00457 2.07488 A10 2.01522 0.00967 0.00000 0.00497 0.00491 2.02013 A11 2.13124 -0.00916 0.00000 -0.00727 -0.00730 2.12394 A12 2.10992 0.00272 0.00000 0.00222 0.00224 2.11216 A13 2.04202 0.00644 0.00000 0.00504 0.00506 2.04708 A14 2.13123 0.02243 0.00000 0.01551 0.01554 2.14677 A15 2.04139 -0.00820 0.00000 -0.00546 -0.00548 2.03592 A16 2.11056 -0.01423 0.00000 -0.01004 -0.01006 2.10050 A17 2.02495 -0.03106 0.00000 -0.01909 -0.01903 2.00592 A18 2.07709 -0.08812 0.00000 -0.05777 -0.05781 2.01928 A19 2.18101 0.11920 0.00000 0.07689 0.07686 2.25787 A20 2.12054 0.00757 0.00000 0.00594 0.00597 2.12651 A21 2.13584 -0.00039 0.00000 -0.00039 -0.00041 2.13543 A22 2.02672 -0.00717 0.00000 -0.00554 -0.00555 2.02117 A23 2.14315 0.00056 0.00000 -0.00006 -0.00009 2.14306 A24 2.06778 -0.00168 0.00000 -0.00103 -0.00102 2.06677 A25 2.07224 0.00112 0.00000 0.00109 0.00111 2.07335 A26 2.30383 0.20598 0.00000 0.14054 0.14054 2.44438 A27 1.92409 -0.09105 0.00000 -0.06122 -0.06122 1.86288 A28 2.05409 -0.11478 0.00000 -0.07924 -0.07924 1.97485 A29 2.30383 0.16591 0.00000 0.11317 0.11319 2.41702 A30 2.05408 -0.09707 0.00000 -0.06736 -0.06735 1.98673 A31 1.92066 -0.06817 0.00000 -0.04539 -0.04537 1.87528 A32 2.19494 -0.07106 0.00000 -0.04614 -0.04614 2.14880 A33 2.00940 0.11188 0.00000 0.07268 0.07268 2.08208 A34 2.07827 -0.04077 0.00000 -0.02648 -0.02648 2.05179 A35 2.05309 0.00891 0.00000 0.00582 0.00582 2.05891 A36 2.17412 -0.00701 0.00000 -0.00452 -0.00453 2.16960 A37 2.05402 -0.00180 0.00000 -0.00120 -0.00120 2.05282 A38 2.11805 0.00051 0.00000 0.00032 0.00032 2.11837 A39 2.13201 -0.00906 0.00000 -0.00685 -0.00685 2.12516 A40 2.03294 0.00856 0.00000 0.00654 0.00654 2.03948 A41 2.09698 0.00015 0.00000 0.00011 0.00011 2.09709 A42 2.09597 -0.00128 0.00000 -0.00097 -0.00097 2.09500 A43 2.09022 0.00113 0.00000 0.00086 0.00086 2.09108 A44 2.08129 0.00063 0.00000 0.00046 0.00046 2.08174 A45 2.09982 0.00001 0.00000 0.00002 0.00002 2.09984 A46 2.10169 -0.00062 0.00000 -0.00046 -0.00046 2.10123 A47 2.10127 -0.00083 0.00000 -0.00056 -0.00056 2.10071 A48 2.08379 0.00227 0.00000 0.00169 0.00169 2.08548 A49 2.09752 -0.00140 0.00000 -0.00110 -0.00110 2.09642 A50 2.11344 0.00142 0.00000 0.00095 0.00095 2.11439 A51 2.15438 -0.00841 0.00000 -0.00631 -0.00631 2.14807 A52 2.01287 0.00705 0.00000 0.00543 0.00543 2.01830 D1 -3.12955 -0.00007 0.00000 -0.00007 -0.00007 -3.12962 D2 -1.07060 0.00027 0.00000 0.00022 0.00021 -1.07039 D3 1.09313 -0.00032 0.00000 -0.00028 -0.00027 1.09286 D4 -0.00549 0.00020 0.00000 0.00020 0.00020 -0.00529 D5 -3.14121 -0.00022 0.00000 -0.00022 -0.00022 -3.14142 D6 -3.13999 -0.00023 0.00000 -0.00020 -0.00020 -3.14018 D7 -0.00315 0.00012 0.00000 0.00009 0.00008 -0.00307 D8 -0.00408 0.00013 0.00000 0.00017 0.00018 -0.00390 D9 3.13276 0.00047 0.00000 0.00046 0.00046 3.13322 D10 -3.14023 -0.00004 0.00000 -0.00001 -0.00001 -3.14024 D11 0.00640 -0.00016 0.00000 -0.00020 -0.00020 0.00619 D12 0.00667 -0.00039 0.00000 -0.00037 -0.00037 0.00630 D13 -3.12989 -0.00051 0.00000 -0.00056 -0.00057 -3.13046 D14 -0.00372 0.00036 0.00000 0.00031 0.00031 -0.00341 D15 3.13538 0.00062 0.00000 0.00050 0.00049 3.13587 D16 -3.14073 0.00003 0.00000 0.00004 0.00005 -3.14069 D17 -0.00163 0.00030 0.00000 0.00023 0.00023 -0.00140 D18 0.00876 -0.00079 0.00000 -0.00072 -0.00071 0.00804 D19 3.13347 0.00190 0.00000 0.00149 0.00144 3.13491 D20 -3.13025 -0.00107 0.00000 -0.00092 -0.00091 -3.13116 D21 -0.00554 0.00161 0.00000 0.00128 0.00125 -0.00430 D22 -0.00618 0.00059 0.00000 0.00057 0.00057 -0.00562 D23 3.12121 0.00129 0.00000 0.00136 0.00136 3.12257 D24 -3.12976 0.00011 0.00000 -0.00024 -0.00028 -3.13004 D25 -0.00237 0.00081 0.00000 0.00055 0.00052 -0.00185 D26 3.08752 0.00016 0.00000 0.00011 0.00013 3.08765 D27 0.00036 0.00253 0.00000 0.00249 0.00248 0.00284 D28 -0.07259 0.00127 0.00000 0.00136 0.00137 -0.07122 D29 3.12344 0.00365 0.00000 0.00374 0.00371 3.12715 D30 -0.00155 0.00015 0.00000 0.00007 0.00006 -0.00149 D31 3.13500 0.00026 0.00000 0.00025 0.00025 3.13525 D32 -3.12978 -0.00055 0.00000 -0.00070 -0.00072 -3.13051 D33 0.00677 -0.00044 0.00000 -0.00052 -0.00053 0.00624 D34 0.17244 0.00444 0.00000 0.00509 0.00515 0.17759 D35 -3.08391 0.00574 0.00000 0.00563 0.00560 -3.07831 D36 -3.02684 0.00347 0.00000 0.00366 0.00369 -3.02314 D37 -0.00000 0.00477 0.00000 0.00420 0.00414 0.00414 D38 2.99356 0.00001 0.00000 0.00033 0.00038 2.99394 D39 -0.11083 -0.00112 0.00000 -0.00135 -0.00132 -0.11215 D40 -0.03989 0.00162 0.00000 0.00186 0.00182 -0.03807 D41 3.13890 0.00049 0.00000 0.00018 0.00013 3.13903 D42 2.86505 -0.00289 0.00000 -0.00268 -0.00267 2.86238 D43 -0.34536 -0.00123 0.00000 -0.00099 -0.00099 -0.34635 D44 -0.31509 0.00118 0.00000 0.00095 0.00094 -0.31415 D45 2.75769 0.00284 0.00000 0.00263 0.00262 2.76031 D46 3.12834 0.00001 0.00000 0.00010 0.00010 3.12844 D47 -0.03465 0.00048 0.00000 0.00054 0.00054 -0.03411 D48 0.05074 -0.00129 0.00000 -0.00131 -0.00131 0.04943 D49 -3.11226 -0.00082 0.00000 -0.00087 -0.00087 -3.11313 D50 -3.12692 -0.00035 0.00000 -0.00023 -0.00023 -3.12714 D51 -0.06474 0.00103 0.00000 0.00106 0.00106 -0.06368 D52 -0.05418 0.00170 0.00000 0.00171 0.00171 -0.05247 D53 3.00800 0.00308 0.00000 0.00300 0.00299 3.01100 D54 -0.01618 0.00015 0.00000 0.00019 0.00020 -0.01599 D55 3.13111 0.00006 0.00000 0.00009 0.00009 3.13120 D56 -3.13754 -0.00009 0.00000 -0.00007 -0.00007 -3.13761 D57 0.00976 -0.00018 0.00000 -0.00018 -0.00018 0.00958 D58 -0.01633 0.00047 0.00000 0.00047 0.00047 -0.01585 D59 -3.12784 -0.00038 0.00000 -0.00041 -0.00041 -3.12825 D60 3.11958 0.00055 0.00000 0.00057 0.00057 3.12016 D61 0.00807 -0.00031 0.00000 -0.00031 -0.00031 0.00777 D62 0.01282 -0.00004 0.00000 -0.00006 -0.00006 0.01276 D63 -3.09155 -0.00104 0.00000 -0.00108 -0.00109 -3.09264 D64 3.12430 0.00083 0.00000 0.00083 0.00083 3.12513 D65 0.01992 -0.00018 0.00000 -0.00019 -0.00019 0.01973 D66 0.02334 -0.00105 0.00000 -0.00104 -0.00104 0.02230 D67 -3.04495 -0.00167 0.00000 -0.00173 -0.00173 -3.04668 D68 3.12742 0.00004 0.00000 0.00005 0.00005 3.12747 D69 0.05913 -0.00058 0.00000 -0.00064 -0.00064 0.05849 Item Value Threshold Converged? Maximum Force 0.205977 0.000450 NO RMS Force 0.041361 0.000300 NO Maximum Displacement 1.361464 0.001800 NO RMS Displacement 0.432068 0.001200 NO Predicted change in Energy=-1.372126D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259086 0.002952 -0.507790 2 8 0 0.012728 0.010425 0.887685 3 6 0 1.086452 0.004029 1.742056 4 6 0 2.391141 -0.014944 1.365028 5 6 0 3.394031 -0.021663 2.274066 6 6 0 3.175761 -0.006127 3.624341 7 6 0 1.859914 0.006931 3.995307 8 6 0 0.859344 0.010916 3.081165 9 1 0 -0.183525 0.015444 3.435999 10 1 0 1.548283 0.002434 5.039890 11 6 0 4.312956 -0.024259 4.417435 12 6 0 4.672064 0.025868 5.734172 13 6 0 4.061694 -0.040242 6.986065 14 6 0 4.778373 -0.121151 8.180019 15 6 0 4.117944 0.151515 9.342522 16 6 0 4.743110 0.079075 10.542935 17 6 0 6.045617 -0.287649 10.610921 18 6 0 6.706846 -0.597610 9.470188 19 6 0 6.075895 -0.527195 8.270950 20 1 0 6.653867 -0.883137 7.408672 21 1 0 7.752000 -0.940857 9.525484 22 1 0 6.552284 -0.359471 11.585180 23 1 0 4.191493 0.313295 11.466587 24 1 0 3.061896 0.458491 9.350111 25 8 0 2.841799 -0.065541 7.055996 26 1 0 5.759606 0.041181 5.897944 27 1 0 5.172862 -0.045267 3.736297 28 1 0 4.421457 -0.042899 1.876352 29 1 0 2.673510 -0.029696 0.303315 30 1 0 -0.726414 0.022542 -1.019369 31 1 0 0.827351 0.910485 -0.809855 32 1 0 0.790652 -0.928631 -0.804371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417074 0.000000 3 C 2.397152 1.372178 0.000000 4 C 2.837856 2.425974 1.358206 0.000000 5 C 4.191326 3.654627 2.368252 1.353582 0.000000 6 C 5.057824 4.182623 2.812172 2.391694 1.367892 7 C 4.779179 3.615166 2.382309 2.683477 2.305863 8 C 3.638815 2.351194 1.358249 2.300477 2.660284 9 H 3.968568 2.555864 2.117171 3.304353 3.761698 10 H 5.695505 4.427053 3.330015 3.770321 3.325229 11 C 6.379063 5.563479 4.191513 3.607028 2.332051 12 C 7.644409 6.722952 5.366012 4.928863 3.688897 13 C 8.403544 7.320309 6.029400 5.864081 4.759102 14 C 9.793742 8.712452 7.422488 7.221791 6.066843 15 C 10.580241 9.399839 8.184057 8.163943 7.107540 16 C 11.926055 10.751980 9.530596 9.474944 8.378804 17 C 12.537708 11.446655 10.165390 9.945657 8.752417 18 C 11.895139 10.901389 9.574697 9.201001 7.942961 19 C 10.544316 9.568889 8.234270 7.844206 6.588670 20 H 10.215123 9.350211 7.993354 7.446490 6.142706 21 H 12.557911 11.636703 10.290972 9.807608 8.509987 22 H 13.637287 12.543485 11.264748 11.040168 9.837963 23 H 12.607372 11.378355 10.212905 10.265987 9.233124 24 H 10.258727 9.006156 7.873464 8.027179 7.100090 25 O 7.992869 6.786566 5.596789 5.709008 4.813911 26 H 8.443377 7.624320 6.253892 5.647746 4.328092 27 H 6.493057 5.894462 4.547326 3.655381 2.302806 28 H 4.797037 4.518540 3.338038 2.093900 1.101922 29 H 2.547233 2.724492 2.142397 1.098720 2.098351 30 H 1.110543 2.045320 3.303376 3.925035 5.275105 31 H 1.112557 2.086950 2.720486 2.834074 4.119140 32 H 1.112821 2.085677 2.727937 2.846521 4.132427 6 7 8 9 10 6 C 0.000000 7 C 1.367201 0.000000 8 C 2.379310 1.355290 0.000000 9 H 3.364630 2.118618 1.101592 0.000000 10 H 2.156973 1.090086 2.076370 2.360465 0.000000 11 C 1.386557 2.489293 3.703280 4.602514 2.834004 12 C 2.586761 3.306387 4.644943 5.372007 3.200091 13 C 3.476669 3.714120 5.050337 5.534253 3.179096 14 C 4.830714 5.103491 6.432304 6.866208 4.506569 15 C 5.797427 5.806230 7.059946 7.308090 5.013784 16 C 7.094419 7.154680 8.412270 8.647793 6.363670 17 C 7.558282 7.834106 9.147884 9.506502 7.165650 18 C 6.855096 7.337066 8.682349 9.179569 6.826299 19 C 5.502115 6.028342 7.378064 7.927897 5.587444 20 H 5.214166 5.951912 7.287190 7.958612 5.697574 21 H 7.525900 8.136205 9.483872 10.048329 7.713395 22 H 8.654520 8.930775 10.240362 10.579264 8.246928 23 H 7.914199 7.832632 9.028285 9.149854 6.955977 24 H 5.745718 5.506595 6.659673 6.760605 4.590972 25 O 3.448379 3.215146 4.442438 4.718424 2.396349 26 H 3.442058 4.339216 5.652232 6.432935 4.298023 27 H 2.000620 3.323467 4.363346 5.365142 3.852169 28 H 2.146760 3.324749 3.760734 4.862280 4.273775 29 H 3.358873 3.780752 3.318026 4.240094 4.868502 30 H 6.065627 5.642368 4.396492 4.488327 6.472192 31 H 5.100716 4.997218 3.993781 4.455361 5.963541 32 H 5.114025 5.005548 3.998107 4.452082 5.966261 11 12 13 14 15 11 C 0.000000 12 C 1.365748 0.000000 13 C 2.580939 1.394331 0.000000 14 C 3.792498 2.452567 1.394884 0.000000 15 C 4.932080 3.652812 2.364916 1.364524 0.000000 16 C 6.141454 4.809582 3.623519 2.371646 1.355385 17 C 6.436672 5.076182 4.139654 2.746436 2.348962 18 C 5.620476 4.299637 3.671288 2.368662 2.698129 19 C 4.267374 2.951587 2.438250 1.362610 2.332914 20 H 3.894231 2.749142 2.758338 2.166352 3.352789 21 H 6.225700 4.979419 4.569258 3.365212 3.799094 22 H 7.516882 6.157760 5.239924 3.846905 3.349124 23 H 7.058274 5.759700 4.496322 3.366704 2.131486 24 H 5.111702 3.981812 2.614775 2.156709 1.099786 25 O 3.021260 2.259524 1.222159 2.239830 2.627520 26 H 2.070987 1.099911 2.018303 2.489386 3.817375 27 H 1.097192 2.060913 3.434489 4.461844 5.708007 28 H 2.543467 3.866563 5.122363 6.314249 7.474866 29 H 4.428747 5.787185 6.825417 8.153606 9.155682 30 H 7.413250 8.646033 9.328284 10.721570 11.439110 31 H 6.351988 7.641247 8.493599 9.873839 10.699290 32 H 6.363315 7.663483 8.495872 9.862718 10.732988 16 17 18 19 20 16 C 0.000000 17 C 1.354855 0.000000 18 C 2.337723 1.354463 0.000000 19 C 2.702923 2.352395 1.356919 0.000000 20 H 3.794793 3.313454 2.081870 1.097393 0.000000 21 H 3.335999 2.125229 1.101464 2.134080 2.385398 22 H 2.133473 1.100478 2.133961 3.352491 4.210435 23 H 1.101033 2.128632 3.338017 3.803878 4.895040 24 H 2.096012 3.323997 3.796766 3.349681 4.297838 25 O 3.974247 4.790748 4.588028 3.485486 3.914678 26 H 4.755065 4.733084 3.750500 2.460539 1.984028 27 H 6.821325 6.934040 5.961183 4.648742 4.047436 28 H 8.673408 8.887660 7.949658 6.622884 6.024634 29 H 10.447243 10.848243 10.031046 8.677957 8.188877 30 H 12.790846 13.461807 12.871237 11.527517 11.239247 31 H 12.037867 12.613483 11.938262 10.586556 10.232769 32 H 12.058140 12.583100 11.860754 10.509824 10.091255 21 22 23 24 25 21 H 0.000000 22 H 2.453502 0.000000 23 H 4.244760 2.457644 0.000000 24 H 4.897551 4.224619 2.403443 0.000000 25 O 5.565485 5.862388 4.628012 2.363476 0.000000 26 H 4.253596 5.756172 5.791616 4.401051 3.141031 27 H 6.400682 7.975368 7.800579 6.018710 4.056436 28 H 8.390952 9.944948 9.599602 7.612942 5.415215 29 H 10.567388 11.934577 11.271227 9.068280 6.754873 30 H 13.564865 14.560221 13.422721 11.048415 8.829010 31 H 12.577658 13.712204 12.743042 10.412608 8.178157 32 H 12.456582 13.675574 12.793924 10.497436 8.169303 26 27 28 29 30 26 H 0.000000 27 H 2.241531 0.000000 28 H 4.239212 2.005994 0.000000 29 H 6.389749 4.246454 2.351582 0.000000 30 H 9.482511 7.577758 5.906780 3.648520 0.000000 31 H 8.371224 6.361165 4.587183 2.351891 1.801811 32 H 8.399528 6.371951 4.599298 2.362246 1.803453 31 32 31 H 0.000000 32 H 1.839490 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.563184 -0.067111 0.077033 2 8 0 5.439336 -0.928650 0.130082 3 6 0 4.186082 -0.375440 0.051424 4 6 0 3.918136 0.950575 -0.069448 5 6 0 2.649066 1.416157 -0.139318 6 6 0 1.552536 0.599418 -0.098252 7 6 0 1.830868 -0.733045 0.029460 8 6 0 3.103330 -1.193952 0.101687 9 1 0 3.269838 -2.277461 0.210260 10 1 0 1.048067 -1.489096 0.091888 11 6 0 0.324075 1.238022 -0.173140 12 6 0 -1.008269 0.942307 -0.224891 13 6 0 -1.838553 -0.166550 -0.066065 14 6 0 -3.230007 -0.077261 -0.026278 15 6 0 -3.950033 -1.222993 -0.201740 16 6 0 -5.304800 -1.218210 -0.161088 17 6 0 -5.974523 -0.064488 0.075617 18 6 0 -5.275044 1.075649 0.288658 19 6 0 -3.918696 1.065428 0.250627 20 1 0 -3.428844 2.008352 0.524872 21 1 0 -5.814240 2.005985 0.527335 22 1 0 -7.074028 -0.059934 0.121643 23 1 0 -5.864076 -2.153999 -0.315305 24 1 0 -3.462429 -2.188298 -0.401635 25 8 0 -1.338386 -1.271737 0.082486 26 1 0 -1.654886 1.824027 -0.344301 27 1 0 0.530998 2.312374 -0.255487 28 1 0 2.527326 2.507502 -0.230837 29 1 0 4.729182 1.690659 -0.110253 30 1 0 7.472016 -0.701960 0.142599 31 1 0 6.590050 0.482186 -0.890094 32 1 0 6.559321 0.631723 0.943050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0332841 0.1376794 0.1294448 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1143.3409805253 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 3.06D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999749 0.022304 -0.001359 0.001634 Ang= 2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18810048. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 986 984. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1089 725. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -768.512879546 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0073 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000981983 -0.000181973 -0.014037488 2 8 0.001988901 0.000319303 0.015025524 3 6 -0.026187854 0.000019815 -0.030992056 4 6 0.019726409 -0.000604726 -0.060536806 5 6 0.039223925 -0.000759726 -0.028847081 6 6 -0.012195976 -0.002891358 0.001442602 7 6 -0.028457200 0.000135391 0.044074079 8 6 -0.056151670 0.000654268 0.026437223 9 1 0.007950642 0.000175519 -0.003276521 10 1 0.008701457 0.000526047 -0.000635870 11 6 0.047135300 0.004436035 0.025042227 12 6 0.062743595 -0.002633128 -0.031754021 13 6 -0.052853218 -0.001025072 -0.035503345 14 6 0.021900843 -0.001336452 0.022803396 15 6 -0.047939091 0.018537847 0.015079201 16 6 -0.026834911 0.011064315 0.040449036 17 6 0.025593831 -0.003313235 0.046354901 18 6 0.048581658 -0.016845219 0.003556919 19 6 0.036067858 -0.016251847 -0.034026845 20 1 -0.007449553 0.006354169 0.001540230 21 1 -0.008478448 0.003028011 -0.001988517 22 1 -0.003364581 0.001168701 -0.007461043 23 1 0.003608375 -0.001476643 -0.007894730 24 1 0.009632104 -0.003292250 -0.007552579 25 8 -0.056432227 0.001011006 0.002812625 26 1 -0.003808169 0.001528769 -0.014277088 27 1 0.003817202 0.001077809 0.011424281 28 1 -0.007668303 0.000361477 0.005485384 29 1 -0.003607702 0.000244154 0.007657568 30 1 0.009241892 -0.000315024 0.008542820 31 1 -0.002900776 -0.010456702 0.000637869 32 1 -0.002566297 0.010740718 0.000418103 ------------------------------------------------------------------- Cartesian Forces: Max 0.062743595 RMS 0.021994959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087156962 RMS 0.017944840 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.93D-02 DEPred=-1.37D-01 R= 4.32D-01 Trust test= 4.32D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02518 0.02540 0.02554 Eigenvalues --- 0.02648 0.02699 0.02704 0.02732 0.02772 Eigenvalues --- 0.02773 0.02785 0.02791 0.02804 0.02807 Eigenvalues --- 0.02809 0.02811 0.02818 0.02822 0.02824 Eigenvalues --- 0.02831 0.02835 0.02840 0.02858 0.02866 Eigenvalues --- 0.02872 0.02881 0.10149 0.10641 0.15867 Eigenvalues --- 0.15961 0.15985 0.15990 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21991 0.21996 Eigenvalues --- 0.22000 0.22001 0.22873 0.23452 0.23920 Eigenvalues --- 0.24079 0.24838 0.24946 0.24994 0.25000 Eigenvalues --- 0.25000 0.31759 0.31922 0.32029 0.32931 Eigenvalues --- 0.33151 0.33187 0.33218 0.33263 0.33302 Eigenvalues --- 0.33401 0.33494 0.33504 0.33689 0.33850 Eigenvalues --- 0.39477 0.43148 0.49441 0.49834 0.50044 Eigenvalues --- 0.50158 0.50234 0.51464 0.52930 0.54359 Eigenvalues --- 0.55319 0.55612 0.55706 0.56049 0.56155 Eigenvalues --- 0.56494 0.56667 0.57065 0.96902 1.68678 RFO step: Lambda=-1.91743775D-01 EMin= 1.48596988D-02 Quartic linear search produced a step of 0.96012. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.29119832 RMS(Int)= 0.00754501 Iteration 2 RMS(Cart)= 0.05587967 RMS(Int)= 0.00039897 Iteration 3 RMS(Cart)= 0.00114266 RMS(Int)= 0.00008416 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67788 0.00520 0.00275 0.00797 0.01071 2.68860 R2 2.09862 -0.01214 -0.00819 -0.02359 -0.03178 2.06684 R3 2.10243 -0.01018 -0.00688 -0.01985 -0.02673 2.07570 R4 2.10293 -0.01033 -0.00698 -0.02014 -0.02712 2.07581 R5 2.59304 -0.01187 -0.00460 -0.01613 -0.02073 2.57232 R6 2.56664 0.04742 0.02138 0.05828 0.07962 2.64626 R7 2.56672 0.04806 0.02210 0.05875 0.08080 2.64752 R8 2.55790 0.03848 0.02025 0.04658 0.06685 2.62475 R9 2.07628 -0.00833 -0.00520 -0.01562 -0.02082 2.05546 R10 2.58494 0.05197 0.03602 0.06340 0.09947 2.68441 R11 2.08233 -0.00914 -0.00546 -0.01725 -0.02271 2.05962 R12 2.58363 0.04932 0.03769 0.05924 0.09697 2.68060 R13 2.62021 0.05892 0.06380 0.07009 0.13388 2.75410 R14 2.56113 0.03336 0.02389 0.03930 0.06318 2.62431 R15 2.05996 -0.00310 -0.02064 -0.00739 -0.02803 2.03194 R16 2.08171 -0.00858 -0.00488 -0.01615 -0.02103 2.06067 R17 2.58089 -0.00745 0.03601 -0.01342 0.02259 2.60348 R18 2.07339 -0.00412 -0.00229 -0.00764 -0.00993 2.06346 R19 2.63490 0.05976 0.05358 0.07614 0.12972 2.76462 R20 2.07853 -0.00587 -0.00313 -0.01096 -0.01409 2.06444 R21 2.63595 0.08716 0.04956 0.11451 0.16408 2.80002 R22 2.30955 0.05647 0.01436 0.04237 0.05673 2.36627 R23 2.57858 0.04643 0.02762 0.05705 0.08468 2.66326 R24 2.57496 0.04814 0.02783 0.05884 0.08668 2.66164 R25 2.56131 0.04087 0.02365 0.04901 0.07265 2.63396 R26 2.07829 -0.01022 -0.00681 -0.01929 -0.02611 2.05219 R27 2.56031 0.04671 0.02684 0.05560 0.08242 2.64272 R28 2.08065 -0.00875 -0.00571 -0.01652 -0.02223 2.05842 R29 2.55956 0.04447 0.02582 0.05296 0.07877 2.63833 R30 2.07960 -0.00823 -0.00535 -0.01552 -0.02087 2.05873 R31 2.56420 0.04217 0.02415 0.05090 0.07506 2.63926 R32 2.08147 -0.00909 -0.00597 -0.01720 -0.02316 2.05830 R33 2.07377 -0.00719 -0.00444 -0.01343 -0.01786 2.05591 A1 1.87472 -0.00565 -0.00460 -0.01711 -0.02164 1.85309 A2 1.93036 0.00365 0.00342 0.01127 0.01469 1.94505 A3 1.92827 0.00398 0.00374 0.01228 0.01602 1.94429 A4 1.88999 0.00145 0.00090 0.00452 0.00549 1.89548 A5 1.89219 0.00124 0.00069 0.00383 0.00459 1.89678 A6 1.94607 -0.00482 -0.00430 -0.01521 -0.01956 1.92651 A7 2.06813 -0.00151 -0.00065 -0.00342 -0.00407 2.06406 A8 2.18816 -0.00289 -0.00032 -0.00618 -0.00645 2.18171 A9 2.07488 -0.01198 -0.00439 -0.02678 -0.03112 2.04376 A10 2.02013 0.01488 0.00471 0.03296 0.03758 2.05771 A11 2.12394 -0.00933 -0.00701 -0.02308 -0.03011 2.09383 A12 2.11216 0.00309 0.00215 0.00668 0.00884 2.12100 A13 2.04708 0.00624 0.00486 0.01640 0.02127 2.06835 A14 2.14677 -0.00282 0.01492 -0.00130 0.01369 2.16045 A15 2.03592 0.00386 -0.00526 0.00822 0.00292 2.03884 A16 2.10050 -0.00103 -0.00966 -0.00691 -0.01661 2.08390 A17 2.00592 0.00657 -0.01827 0.01164 -0.00653 1.99938 A18 2.01928 0.01599 -0.05550 0.02255 -0.03301 1.98627 A19 2.25787 -0.02256 0.07379 -0.03414 0.03960 2.29747 A20 2.12651 -0.00112 0.00573 -0.00070 0.00505 2.13157 A21 2.13543 -0.00784 -0.00039 -0.02155 -0.02195 2.11348 A22 2.02117 0.00896 -0.00533 0.02227 0.01693 2.03810 A23 2.14306 -0.00818 -0.00008 -0.01950 -0.01966 2.12340 A24 2.06677 0.00353 -0.00098 0.00781 0.00686 2.07363 A25 2.07335 0.00465 0.00106 0.01170 0.01280 2.08615 A26 2.44438 -0.02843 0.13494 -0.03043 0.10452 2.54890 A27 1.86288 0.02599 -0.05877 0.05089 -0.00788 1.85500 A28 1.97485 0.00243 -0.07608 -0.02045 -0.09652 1.87834 A29 2.41702 -0.03493 0.10867 -0.05249 0.05618 2.47319 A30 1.98673 0.00331 -0.06467 -0.01650 -0.08119 1.90554 A31 1.87528 0.03162 -0.04356 0.06942 0.02586 1.90115 A32 2.14880 -0.01743 -0.04430 -0.04708 -0.09141 2.05739 A33 2.08208 0.00813 0.06978 0.03234 0.10211 2.18419 A34 2.05179 0.00937 -0.02542 0.01510 -0.01035 2.04144 A35 2.05891 0.00431 0.00559 0.01066 0.01623 2.07514 A36 2.16960 -0.00266 -0.00435 -0.00657 -0.01094 2.15866 A37 2.05282 -0.00157 -0.00115 -0.00367 -0.00481 2.04801 A38 2.11837 0.00056 0.00030 0.00122 0.00153 2.11990 A39 2.12516 -0.00807 -0.00657 -0.02447 -0.03105 2.09411 A40 2.03948 0.00752 0.00628 0.02328 0.02955 2.06903 A41 2.09709 0.00036 0.00010 0.00074 0.00082 2.09791 A42 2.09500 -0.00123 -0.00093 -0.00358 -0.00450 2.09050 A43 2.09108 0.00087 0.00082 0.00285 0.00368 2.09476 A44 2.08174 0.00026 0.00044 0.00072 0.00113 2.08287 A45 2.09984 0.00015 0.00002 0.00051 0.00055 2.10039 A46 2.10123 -0.00038 -0.00044 -0.00112 -0.00155 2.09968 A47 2.10071 -0.00063 -0.00053 -0.00152 -0.00207 2.09864 A48 2.08548 0.00192 0.00162 0.00571 0.00734 2.09282 A49 2.09642 -0.00125 -0.00106 -0.00403 -0.00508 2.09134 A50 2.11439 0.00109 0.00091 0.00286 0.00378 2.11817 A51 2.14807 -0.00674 -0.00606 -0.02058 -0.02666 2.12141 A52 2.01830 0.00570 0.00521 0.01802 0.02322 2.04152 D1 -3.12962 -0.00010 -0.00006 -0.00049 -0.00055 -3.13017 D2 -1.07039 0.00033 0.00021 0.00108 0.00119 -1.06920 D3 1.09286 -0.00046 -0.00026 -0.00180 -0.00196 1.09090 D4 -0.00529 0.00006 0.00019 0.00042 0.00060 -0.00470 D5 -3.14142 -0.00015 -0.00021 -0.00085 -0.00104 3.14072 D6 -3.14018 -0.00005 -0.00019 -0.00048 -0.00068 -3.14086 D7 -0.00307 0.00002 0.00008 0.00008 0.00014 -0.00293 D8 -0.00390 0.00008 0.00017 0.00058 0.00078 -0.00312 D9 3.13322 0.00015 0.00044 0.00115 0.00160 3.13481 D10 -3.14024 0.00006 -0.00001 0.00026 0.00026 -3.13998 D11 0.00619 -0.00010 -0.00020 -0.00068 -0.00091 0.00528 D12 0.00630 -0.00008 -0.00036 -0.00078 -0.00114 0.00516 D13 -3.13046 -0.00025 -0.00054 -0.00173 -0.00231 -3.13277 D14 -0.00341 0.00000 0.00030 0.00034 0.00062 -0.00280 D15 3.13587 0.00009 0.00047 0.00085 0.00127 3.13715 D16 -3.14069 -0.00006 0.00004 -0.00019 -0.00015 -3.14084 D17 -0.00140 0.00003 0.00022 0.00032 0.00051 -0.00089 D18 0.00804 -0.00008 -0.00068 -0.00104 -0.00171 0.00634 D19 3.13491 0.00008 0.00138 0.00155 0.00277 3.13768 D20 -3.13116 -0.00018 -0.00087 -0.00159 -0.00240 -3.13357 D21 -0.00430 -0.00002 0.00120 0.00100 0.00207 -0.00223 D22 -0.00562 0.00008 0.00054 0.00087 0.00140 -0.00421 D23 3.12257 0.00058 0.00131 0.00375 0.00504 3.12761 D24 -3.13004 -0.00055 -0.00027 -0.00282 -0.00321 -3.13326 D25 -0.00185 -0.00005 0.00049 0.00006 0.00043 -0.00143 D26 3.08765 0.00029 0.00013 0.00165 0.00187 3.08952 D27 0.00284 -0.00026 0.00238 0.00097 0.00326 0.00610 D28 -0.07122 0.00085 0.00131 0.00527 0.00667 -0.06455 D29 3.12715 0.00029 0.00357 0.00459 0.00806 3.13521 D30 -0.00149 0.00003 0.00006 0.00011 0.00013 -0.00136 D31 3.13525 0.00019 0.00024 0.00104 0.00129 3.13654 D32 -3.13051 -0.00033 -0.00069 -0.00229 -0.00309 -3.13359 D33 0.00624 -0.00016 -0.00051 -0.00136 -0.00193 0.00431 D34 0.17759 -0.00342 0.00494 -0.00897 -0.00370 0.17389 D35 -3.07831 -0.00068 0.00538 0.00203 0.00727 -3.07104 D36 -3.02314 -0.00244 0.00354 -0.00683 -0.00315 -3.02629 D37 0.00414 0.00030 0.00398 0.00416 0.00782 0.01197 D38 2.99394 0.00180 0.00037 0.00932 0.01011 3.00405 D39 -0.11215 -0.00052 -0.00126 -0.00334 -0.00458 -0.11673 D40 -0.03807 0.00010 0.00175 0.00198 0.00371 -0.03436 D41 3.13903 -0.00222 0.00012 -0.01068 -0.01099 3.12804 D42 2.86238 -0.00226 -0.00256 -0.01220 -0.01455 2.84783 D43 -0.34635 -0.00092 -0.00095 -0.00469 -0.00541 -0.35176 D44 -0.31415 0.00001 0.00090 0.00061 0.00129 -0.31286 D45 2.76031 0.00135 0.00252 0.00812 0.01042 2.77074 D46 3.12844 0.00006 0.00010 0.00065 0.00080 3.12924 D47 -0.03411 0.00042 0.00052 0.00247 0.00301 -0.03110 D48 0.04943 -0.00112 -0.00126 -0.00619 -0.00745 0.04197 D49 -3.11313 -0.00077 -0.00083 -0.00437 -0.00524 -3.11837 D50 -3.12714 -0.00004 -0.00022 0.00013 0.00000 -3.12714 D51 -0.06368 0.00109 0.00101 0.00563 0.00663 -0.05705 D52 -0.05247 0.00150 0.00164 0.00813 0.00976 -0.04271 D53 3.01100 0.00263 0.00287 0.01362 0.01638 3.02738 D54 -0.01599 0.00013 0.00019 0.00101 0.00124 -0.01475 D55 3.13120 0.00001 0.00009 0.00029 0.00040 3.13160 D56 -3.13761 -0.00003 -0.00007 -0.00018 -0.00025 -3.13786 D57 0.00958 -0.00015 -0.00017 -0.00090 -0.00109 0.00849 D58 -0.01585 0.00039 0.00046 0.00217 0.00263 -0.01323 D59 -3.12825 -0.00040 -0.00039 -0.00223 -0.00265 -3.13090 D60 3.12016 0.00051 0.00055 0.00287 0.00344 3.12360 D61 0.00777 -0.00028 -0.00030 -0.00154 -0.00184 0.00593 D62 0.01276 -0.00001 -0.00006 -0.00021 -0.00030 0.01246 D63 -3.09264 -0.00094 -0.00104 -0.00538 -0.00647 -3.09911 D64 3.12513 0.00079 0.00080 0.00422 0.00501 3.13014 D65 0.01973 -0.00014 -0.00019 -0.00094 -0.00116 0.01857 D66 0.02230 -0.00095 -0.00100 -0.00502 -0.00600 0.01630 D67 -3.04668 -0.00148 -0.00166 -0.00852 -0.01024 -3.05693 D68 3.12747 0.00006 0.00005 0.00037 0.00042 3.12789 D69 0.05849 -0.00047 -0.00062 -0.00313 -0.00382 0.05467 Item Value Threshold Converged? Maximum Force 0.087157 0.000450 NO RMS Force 0.017945 0.000300 NO Maximum Displacement 1.084308 0.001800 NO RMS Displacement 0.339463 0.001200 NO Predicted change in Energy=-5.287159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474282 0.000285 -0.857173 2 8 0 0.057556 0.012168 0.503120 3 6 0 1.015006 0.003134 1.470644 4 6 0 2.395100 -0.022553 1.234786 5 6 0 3.281658 -0.030453 2.303973 6 6 0 2.877293 -0.010518 3.665588 7 6 0 1.472767 0.010525 3.863193 8 6 0 0.577553 0.016264 2.801538 9 1 0 -0.494200 0.027846 3.002336 10 1 0 1.051153 0.013859 4.852335 11 6 0 3.987716 -0.029129 4.609328 12 6 0 4.361868 0.012440 5.934600 13 6 0 3.806838 -0.048925 7.286810 14 6 0 4.755588 -0.124390 8.422434 15 6 0 4.290758 0.173437 9.719146 16 6 0 5.133223 0.105213 10.827463 17 6 0 6.468203 -0.281917 10.673594 18 6 0 6.942130 -0.613831 9.402983 19 6 0 6.093857 -0.544826 8.295615 20 1 0 6.493766 -0.892163 7.345328 21 1 0 7.969085 -0.954692 9.278295 22 1 0 7.126075 -0.345636 11.539621 23 1 0 4.747363 0.350330 11.816166 24 1 0 3.259963 0.480612 9.868944 25 8 0 2.586019 -0.064168 7.564870 26 1 0 5.452313 0.026163 5.999417 27 1 0 4.899537 -0.048631 4.008891 28 1 0 4.344000 -0.054980 2.061661 29 1 0 2.799280 -0.040099 0.225118 30 1 0 -0.440508 0.022367 -1.456263 31 1 0 1.074374 0.887367 -1.101077 32 1 0 1.030456 -0.915855 -1.097990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422744 0.000000 3 C 2.389796 1.361211 0.000000 4 C 2.840133 2.449623 1.400338 0.000000 5 C 4.227901 3.693199 2.415218 1.388960 0.000000 6 C 5.121518 4.237055 2.878554 2.478195 1.420530 7 C 4.824825 3.645945 2.435957 2.785734 2.388501 8 C 3.660204 2.356510 1.401005 2.399937 2.749899 9 H 3.979263 2.559446 2.150440 3.387451 3.840340 10 H 5.738593 4.461267 3.381901 3.859297 3.386926 11 C 6.498286 5.684083 4.323121 3.731488 2.411054 12 C 7.825704 6.930229 5.579289 5.094865 3.788158 13 C 8.799592 7.751084 6.451730 6.214555 5.010471 14 C 10.220383 9.209000 7.895289 7.566013 6.294192 15 C 11.245177 10.143034 8.876786 8.695763 7.486298 16 C 12.579645 11.504917 10.223512 9.976628 8.723336 17 C 12.998666 12.025864 10.701069 10.283410 8.959233 18 C 12.144176 11.269286 9.921363 9.367206 8.008454 19 C 10.754083 9.872697 8.524976 7.988046 6.638736 20 H 10.213309 9.437077 8.082715 7.409049 6.039491 21 H 12.641669 11.854569 10.499336 9.830373 8.453837 22 H 14.072900 13.110924 11.783510 11.343550 10.008800 23 H 13.378912 12.251272 11.003675 10.846096 9.631984 24 H 11.092355 9.909264 8.706277 8.691942 7.582246 25 O 8.682995 7.501151 6.293822 6.333099 5.306797 26 H 8.473151 7.701485 6.340347 5.661328 4.286170 27 H 6.577527 5.978203 4.640578 3.737452 2.350449 28 H 4.847408 4.561487 3.381550 2.117307 1.089902 29 H 2.564879 2.756278 2.176428 1.087703 2.134108 30 H 1.093726 2.021720 3.268896 3.909531 5.291189 31 H 1.098414 2.091253 2.720137 2.833466 4.160392 32 H 1.098469 2.090769 2.728124 2.846416 4.174350 6 7 8 9 10 6 C 0.000000 7 C 1.418515 0.000000 8 C 2.456849 1.388723 0.000000 9 H 3.436326 2.147168 1.090462 0.000000 10 H 2.178015 1.075254 2.104773 2.410561 0.000000 11 C 1.457405 2.623597 3.859971 4.761642 2.946914 12 C 2.711624 3.554945 4.912955 5.672724 3.483121 13 C 3.738821 4.143981 5.527224 6.071370 3.677555 14 C 5.115519 5.619768 7.005014 7.547244 5.146606 15 C 6.219107 6.500754 7.852764 8.248184 5.848620 16 C 7.509665 7.868225 9.229167 9.638801 7.236975 17 C 7.879114 8.451122 9.836561 10.364322 7.957321 18 C 7.057237 7.809804 9.191515 9.832550 7.470342 19 C 5.662943 6.427228 7.805723 8.470492 6.131653 20 H 5.234183 6.176613 7.514842 8.278868 6.054579 21 H 7.636773 8.512176 9.875520 10.582071 8.269523 22 H 8.953483 9.540141 10.925576 11.449598 9.041776 23 H 8.370144 8.607452 9.937930 10.259706 7.891143 24 H 6.234523 6.283638 7.573584 7.838944 5.501188 25 O 3.910514 3.866177 5.170081 5.505718 3.117651 26 H 3.475462 4.516690 5.830079 6.659092 4.548204 27 H 2.051532 3.430377 4.487924 5.487385 3.940224 28 H 2.173888 3.390249 3.839091 4.929494 4.316878 29 H 3.441481 3.872698 3.402527 4.308662 4.946715 30 H 6.102642 5.653085 4.377825 4.458926 6.482556 31 H 5.174728 5.056832 4.029399 4.476293 6.017198 32 H 5.188652 5.066276 4.034883 4.475245 6.022554 11 12 13 14 15 11 C 0.000000 12 C 1.377702 0.000000 13 C 2.683658 1.462975 0.000000 14 C 3.890820 2.522510 1.481709 0.000000 15 C 5.122803 3.788637 2.489956 1.409337 0.000000 16 C 6.324195 4.954161 3.784083 2.445301 1.393833 17 C 6.556831 5.194358 4.313635 2.832947 2.420657 18 C 5.661235 4.368027 3.824574 2.445813 2.783797 19 C 4.276738 2.980726 2.548345 1.408479 2.406971 20 H 3.809306 2.711725 2.816746 2.184238 3.409364 21 H 6.205419 5.012750 4.702205 3.427604 3.872611 22 H 7.614358 6.259819 5.402941 3.922374 3.409192 23 H 7.256692 5.903863 4.643174 3.426784 2.153433 24 H 5.334138 4.112474 2.692006 2.166867 1.085971 25 O 3.271271 2.411906 1.252178 2.333681 2.757444 26 H 2.020012 1.092456 2.090600 2.525689 3.899652 27 H 1.091935 2.000293 3.455248 4.416539 5.746907 28 H 2.572588 3.873566 5.252691 6.374453 7.661076 29 H 4.542443 5.919680 7.133214 8.427943 9.612839 30 H 7.510207 8.814066 9.720409 11.162867 12.136617 31 H 6.475820 7.814977 8.871283 10.260226 11.310705 32 H 6.488847 7.836922 8.874950 10.253852 11.350178 16 17 18 19 20 16 C 0.000000 17 C 1.398469 0.000000 18 C 2.412118 1.396146 0.000000 19 C 2.784892 2.421578 1.396637 0.000000 20 H 3.869251 3.383845 2.124251 1.087941 0.000000 21 H 3.400799 2.156880 1.089206 2.156417 2.432455 22 H 2.163768 1.089431 2.161246 3.410092 4.276751 23 H 1.089268 2.160208 3.401479 3.874097 4.958035 24 H 2.137472 3.394364 3.869532 3.399682 4.325579 25 O 4.142638 4.978245 4.759884 3.615238 4.000533 26 H 4.839225 4.793211 3.770068 2.451557 1.933759 27 H 6.824309 6.850795 5.795504 4.477567 3.792746 28 H 8.802717 8.872943 7.807535 6.493391 5.765371 29 H 10.857169 11.076556 10.085910 8.731661 8.066761 30 H 13.489376 13.962675 13.146533 11.752394 11.242266 31 H 12.624425 13.003979 12.125158 10.749149 10.192071 32 H 12.652735 12.982339 12.054441 10.677804 10.056736 21 22 23 24 25 21 H 0.000000 22 H 2.489018 0.000000 23 H 4.303878 2.493815 0.000000 24 H 4.958306 4.291931 2.453774 0.000000 25 O 5.718939 6.040693 4.787143 2.461654 0.000000 26 H 4.248207 5.799446 5.868272 4.470589 3.267177 27 H 6.165200 7.858599 7.818943 6.108070 4.242357 28 H 8.125917 9.882112 9.771251 7.900358 5.777187 29 H 10.465342 12.117445 11.760096 9.668854 7.342889 30 H 13.671381 15.042660 14.254085 11.923246 9.515682 31 H 12.596095 14.068782 13.440031 11.193016 8.848115 32 H 12.482523 14.042469 13.497927 11.278052 8.842527 26 27 28 29 30 26 H 0.000000 27 H 2.067208 0.000000 28 H 4.091560 2.024936 0.000000 29 H 6.354958 4.327596 2.399848 0.000000 30 H 9.503290 7.641272 5.939132 3.650640 0.000000 31 H 8.386003 6.451337 4.645577 2.365225 1.780239 32 H 8.415069 6.465454 4.658763 2.376195 1.781111 31 32 31 H 0.000000 32 H 1.803759 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.783330 0.298285 0.022867 2 8 0 5.765080 -0.691767 0.107506 3 6 0 4.466708 -0.288255 0.041896 4 6 0 4.044300 1.039436 -0.098658 5 6 0 2.688023 1.333878 -0.153648 6 6 0 1.663107 0.353172 -0.078367 7 6 0 2.130604 -0.978047 0.068214 8 6 0 3.484103 -1.283306 0.126609 9 1 0 3.796289 -2.321430 0.244699 10 1 0 1.444340 -1.801913 0.148569 11 6 0 0.315680 0.903565 -0.152791 12 6 0 -1.032743 0.623394 -0.189188 13 6 0 -1.982018 -0.476284 -0.016326 14 6 0 -3.427195 -0.149372 -0.008951 15 6 0 -4.361059 -1.186531 -0.204991 16 6 0 -5.733178 -0.941724 -0.193651 17 6 0 -6.215224 0.351371 0.032735 18 6 0 -5.309424 1.388653 0.262516 19 6 0 -3.935474 1.138199 0.251097 20 1 0 -3.280860 1.965753 0.516145 21 1 0 -5.675508 2.391352 0.479185 22 1 0 -7.287404 0.543517 0.051979 23 1 0 -6.430463 -1.762377 -0.357438 24 1 0 -4.016229 -2.200110 -0.386876 25 8 0 -1.670847 -1.677972 0.148193 26 1 0 -1.589075 1.553723 -0.324997 27 1 0 0.431763 1.984094 -0.259108 28 1 0 2.416780 2.384188 -0.259303 29 1 0 4.756497 1.858978 -0.163651 30 1 0 7.734939 -0.237397 0.083883 31 1 0 6.743697 0.834203 -0.935118 32 1 0 6.724128 1.006731 0.860265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9575991 0.1245301 0.1174802 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1104.3576309089 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999941 0.010606 -0.000954 0.002078 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19938252. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2290 1279. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 5.98D-15 for 2217 2196. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -768.542634614 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000739967 0.000002869 -0.006801130 2 8 0.002717307 0.000147662 0.008642521 3 6 0.000511210 -0.000217201 -0.003693941 4 6 0.003330411 -0.000090141 -0.005202041 5 6 0.002131252 -0.000003570 -0.000252443 6 6 -0.007374988 -0.002637560 -0.007187002 7 6 0.002304279 -0.000372209 0.001389235 8 6 -0.006295238 0.000253805 0.006720404 9 1 0.002933478 0.000139894 -0.001043899 10 1 0.001198661 0.000322222 0.009639403 11 6 0.008053884 0.004126638 0.005340410 12 6 0.015118186 -0.004526344 -0.007088683 13 6 -0.040780880 -0.001807795 -0.001633905 14 6 0.014335548 -0.002780120 0.010614588 15 6 -0.001444703 0.003314788 0.002655293 16 6 0.000181155 -0.000064964 -0.000144507 17 6 0.000564935 -0.000478694 0.000805051 18 6 -0.000100028 -0.001574604 0.001552521 19 6 0.004381668 -0.002787852 -0.000550268 20 1 -0.002070374 0.003209554 0.000539832 21 1 -0.001935767 0.000826345 -0.000544595 22 1 -0.001080573 0.000629230 -0.001666041 23 1 0.000384440 -0.000199953 -0.001989722 24 1 0.000136023 -0.000673080 -0.003746455 25 8 0.010981675 0.002438965 -0.013662118 26 1 -0.004929122 0.001664049 -0.002164403 27 1 -0.000623265 0.000859537 0.001566569 28 1 -0.001707079 0.000207173 0.001911279 29 1 -0.001832481 0.000144630 0.002220581 30 1 0.000654781 -0.000106832 0.002103909 31 1 0.000444037 -0.002086644 0.000863811 32 1 0.000551532 0.002120202 0.000805747 ------------------------------------------------------------------- Cartesian Forces: Max 0.040780880 RMS 0.005929168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048001244 RMS 0.008025583 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.98D-02 DEPred=-5.29D-03 R= 5.63D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 5.0454D-01 1.3986D+00 Trust test= 5.63D+00 RLast= 4.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02518 0.02539 0.02554 Eigenvalues --- 0.02654 0.02691 0.02702 0.02732 0.02771 Eigenvalues --- 0.02772 0.02785 0.02791 0.02806 0.02807 Eigenvalues --- 0.02809 0.02811 0.02818 0.02822 0.02824 Eigenvalues --- 0.02831 0.02835 0.02839 0.02857 0.02866 Eigenvalues --- 0.02872 0.02881 0.10019 0.10684 0.15935 Eigenvalues --- 0.15976 0.15989 0.15993 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16277 0.21971 0.21999 Eigenvalues --- 0.22000 0.22002 0.22966 0.23434 0.23787 Eigenvalues --- 0.24286 0.24804 0.24997 0.24998 0.25000 Eigenvalues --- 0.25289 0.31871 0.31926 0.32054 0.32915 Eigenvalues --- 0.33150 0.33183 0.33221 0.33277 0.33302 Eigenvalues --- 0.33437 0.33490 0.33536 0.33690 0.33849 Eigenvalues --- 0.41956 0.43425 0.49893 0.50061 0.50146 Eigenvalues --- 0.50381 0.50593 0.51429 0.52676 0.54140 Eigenvalues --- 0.55606 0.55681 0.55871 0.56098 0.56392 Eigenvalues --- 0.56579 0.56942 0.57077 0.83292 1.09284 RFO step: Lambda=-1.36512820D-02 EMin= 1.48597027D-02 Quartic linear search produced a step of -0.17805. Iteration 1 RMS(Cart)= 0.22187115 RMS(Int)= 0.00606979 Iteration 2 RMS(Cart)= 0.02751169 RMS(Int)= 0.00009271 Iteration 3 RMS(Cart)= 0.00013762 RMS(Int)= 0.00008420 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68860 0.00316 -0.00191 0.00569 0.00378 2.69238 R2 2.06684 -0.00170 0.00566 -0.00439 0.00127 2.06811 R3 2.07570 -0.00163 0.00476 -0.00421 0.00055 2.07625 R4 2.07581 -0.00166 0.00483 -0.00428 0.00054 2.07635 R5 2.57232 -0.00654 0.00369 -0.00946 -0.00577 2.56655 R6 2.64626 0.00372 -0.01418 0.00441 -0.00978 2.63648 R7 2.64752 0.00450 -0.01439 0.00550 -0.00890 2.63862 R8 2.62475 -0.00003 -0.01190 0.00053 -0.01137 2.61338 R9 2.05546 -0.00274 0.00371 -0.00640 -0.00269 2.05277 R10 2.68441 -0.00317 -0.01771 -0.00011 -0.01781 2.66660 R11 2.05962 -0.00209 0.00404 -0.00475 -0.00071 2.05891 R12 2.68060 -0.00525 -0.01727 -0.00171 -0.01896 2.66165 R13 2.75410 -0.00569 -0.02384 0.00917 -0.01467 2.73943 R14 2.62431 -0.00498 -0.01125 -0.00367 -0.01491 2.60939 R15 2.03194 0.00840 0.00499 0.00862 0.01361 2.04555 R16 2.06067 -0.00307 0.00374 -0.00694 -0.00319 2.05748 R17 2.60348 -0.01816 -0.00402 -0.00515 -0.00917 2.59431 R18 2.06346 -0.00140 0.00177 -0.00306 -0.00129 2.06217 R19 2.76462 -0.00094 -0.02310 0.01012 -0.01297 2.75165 R20 2.06444 -0.00503 0.00251 -0.01148 -0.00897 2.05547 R21 2.80002 0.01434 -0.02921 0.02384 -0.00537 2.79465 R22 2.36627 -0.01377 -0.01010 -0.01422 -0.02432 2.34196 R23 2.66326 -0.00266 -0.01508 -0.00205 -0.01713 2.64613 R24 2.66164 -0.00021 -0.01543 0.00131 -0.01413 2.64751 R25 2.63396 -0.00177 -0.01294 -0.00112 -0.01406 2.61990 R26 2.05219 -0.00084 0.00465 -0.00214 0.00250 2.05469 R27 2.64272 0.00001 -0.01467 0.00166 -0.01301 2.62972 R28 2.05842 -0.00199 0.00396 -0.00479 -0.00083 2.05759 R29 2.63833 -0.00012 -0.01402 0.00163 -0.01239 2.62595 R30 2.05873 -0.00201 0.00372 -0.00483 -0.00111 2.05762 R31 2.63926 -0.00098 -0.01336 0.00008 -0.01328 2.62598 R32 2.05830 -0.00202 0.00412 -0.00490 -0.00078 2.05753 R33 2.05591 -0.00226 0.00318 -0.00520 -0.00202 2.05389 A1 1.85309 -0.00138 0.00385 -0.00561 -0.00177 1.85131 A2 1.94505 -0.00018 -0.00262 -0.00088 -0.00351 1.94154 A3 1.94429 -0.00010 -0.00285 -0.00045 -0.00332 1.94098 A4 1.89548 0.00157 -0.00098 0.00892 0.00792 1.90341 A5 1.89678 0.00146 -0.00082 0.00824 0.00741 1.90419 A6 1.92651 -0.00126 0.00348 -0.00938 -0.00591 1.92060 A7 2.06406 0.00065 0.00072 0.00226 0.00299 2.06705 A8 2.18171 -0.00061 0.00115 -0.00230 -0.00114 2.18057 A9 2.04376 -0.00478 0.00554 -0.01387 -0.00831 2.03544 A10 2.05771 0.00539 -0.00669 0.01618 0.00946 2.06717 A11 2.09383 -0.00317 0.00536 -0.00848 -0.00313 2.09070 A12 2.12100 0.00068 -0.00157 -0.00025 -0.00181 2.11919 A13 2.06835 0.00248 -0.00379 0.00873 0.00495 2.07330 A14 2.16045 -0.00629 -0.00244 -0.00956 -0.01198 2.14847 A15 2.03884 0.00467 -0.00052 0.01245 0.01192 2.05076 A16 2.08390 0.00162 0.00296 -0.00289 0.00006 2.08396 A17 1.99938 0.01105 0.00116 0.01795 0.01914 2.01853 A18 1.98627 0.01956 0.00588 0.01742 0.02328 2.00955 A19 2.29747 -0.03061 -0.00705 -0.03529 -0.04237 2.25510 A20 2.13157 -0.00270 -0.00090 -0.00609 -0.00698 2.12459 A21 2.11348 -0.00361 0.00391 -0.01359 -0.00970 2.10378 A22 2.03810 0.00631 -0.00301 0.01975 0.01671 2.05482 A23 2.12340 -0.00429 0.00350 -0.00999 -0.00649 2.11691 A24 2.07363 0.00164 -0.00122 0.00211 0.00089 2.07452 A25 2.08615 0.00264 -0.00228 0.00789 0.00561 2.09176 A26 2.54890 -0.04800 -0.01861 -0.05989 -0.07850 2.47040 A27 1.85500 0.02501 0.00140 0.03536 0.03677 1.89177 A28 1.87834 0.02294 0.01718 0.02466 0.04185 1.92019 A29 2.47319 -0.04601 -0.01000 -0.06771 -0.07781 2.39538 A30 1.90554 0.02097 0.01446 0.02486 0.03921 1.94476 A31 1.90115 0.02499 -0.00460 0.04528 0.04058 1.94172 A32 2.05739 0.00584 0.01628 -0.00319 0.01285 2.07023 A33 2.18419 -0.01589 -0.01818 -0.00650 -0.02491 2.15928 A34 2.04144 0.01008 0.00184 0.01045 0.01204 2.05348 A35 2.07514 -0.00685 -0.00289 -0.01942 -0.02233 2.05281 A36 2.15866 0.00437 0.00195 0.01218 0.01411 2.17277 A37 2.04801 0.00251 0.00086 0.00795 0.00877 2.05678 A38 2.11990 -0.00088 -0.00027 -0.00343 -0.00371 2.11618 A39 2.09411 -0.00337 0.00553 -0.01720 -0.01167 2.08244 A40 2.06903 0.00425 -0.00526 0.02069 0.01543 2.08446 A41 2.09791 -0.00015 -0.00015 -0.00073 -0.00088 2.09703 A42 2.09050 -0.00034 0.00080 -0.00175 -0.00095 2.08955 A43 2.09476 0.00050 -0.00066 0.00249 0.00183 2.09659 A44 2.08287 0.00045 -0.00020 0.00220 0.00199 2.08486 A45 2.10039 -0.00023 -0.00010 -0.00100 -0.00112 2.09927 A46 2.09968 -0.00021 0.00028 -0.00095 -0.00070 2.09898 A47 2.09864 -0.00010 0.00037 0.00030 0.00064 2.09928 A48 2.09282 0.00084 -0.00131 0.00394 0.00260 2.09542 A49 2.09134 -0.00072 0.00091 -0.00382 -0.00295 2.08839 A50 2.11817 -0.00180 -0.00067 -0.00566 -0.00635 2.11182 A51 2.12141 -0.00130 0.00475 -0.00845 -0.00373 2.11768 A52 2.04152 0.00314 -0.00413 0.01491 0.01076 2.05227 D1 -3.13017 -0.00010 0.00010 -0.00235 -0.00225 -3.13242 D2 -1.06920 0.00086 -0.00021 0.00453 0.00432 -1.06489 D3 1.09090 -0.00098 0.00035 -0.00865 -0.00830 1.08260 D4 -0.00470 0.00003 -0.00011 0.00088 0.00078 -0.00392 D5 3.14072 -0.00008 0.00019 -0.00215 -0.00197 3.13875 D6 -3.14086 -0.00005 0.00012 -0.00170 -0.00160 3.14073 D7 -0.00293 0.00001 -0.00002 0.00038 0.00036 -0.00257 D8 -0.00312 0.00005 -0.00014 0.00130 0.00116 -0.00196 D9 3.13481 0.00011 -0.00028 0.00337 0.00311 3.13793 D10 -3.13998 0.00003 -0.00005 0.00031 0.00025 -3.13973 D11 0.00528 -0.00009 0.00016 -0.00213 -0.00196 0.00332 D12 0.00516 -0.00007 0.00020 -0.00246 -0.00229 0.00287 D13 -3.13277 -0.00018 0.00041 -0.00491 -0.00450 -3.13727 D14 -0.00280 0.00001 -0.00011 0.00119 0.00112 -0.00168 D15 3.13715 0.00007 -0.00023 0.00307 0.00291 3.14005 D16 -3.14084 -0.00004 0.00003 -0.00080 -0.00077 3.14158 D17 -0.00089 0.00002 -0.00009 0.00108 0.00102 0.00012 D18 0.00634 -0.00001 0.00030 -0.00236 -0.00211 0.00422 D19 3.13768 -0.00004 -0.00049 0.00438 0.00407 -3.14144 D20 -3.13357 -0.00007 0.00043 -0.00430 -0.00394 -3.13751 D21 -0.00223 -0.00010 -0.00037 0.00244 0.00224 0.00002 D22 -0.00421 -0.00002 -0.00025 0.00116 0.00094 -0.00328 D23 3.12761 0.00033 -0.00090 0.00895 0.00799 3.13561 D24 -3.13326 -0.00043 0.00057 -0.00758 -0.00686 -3.14012 D25 -0.00143 -0.00008 -0.00008 0.00021 0.00019 -0.00123 D26 3.08952 0.00020 -0.00033 0.00577 0.00547 3.09499 D27 0.00610 -0.00033 -0.00058 -0.00071 -0.00123 0.00487 D28 -0.06455 0.00056 -0.00119 0.01446 0.01321 -0.05133 D29 3.13521 0.00003 -0.00143 0.00799 0.00652 -3.14145 D30 -0.00136 0.00005 -0.00002 0.00121 0.00121 -0.00015 D31 3.13654 0.00016 -0.00023 0.00366 0.00343 3.13997 D32 -3.13359 -0.00024 0.00055 -0.00609 -0.00552 -3.13911 D33 0.00431 -0.00012 0.00034 -0.00364 -0.00330 0.00101 D34 0.17389 -0.00296 0.00066 -0.04366 -0.04305 0.13084 D35 -3.07104 -0.00079 -0.00129 -0.00097 -0.00225 -3.07329 D36 -3.02629 -0.00243 0.00056 -0.03699 -0.03645 -3.06274 D37 0.01197 -0.00027 -0.00139 0.00569 0.00435 0.01631 D38 3.00405 0.00159 -0.00180 0.03495 0.03285 3.03690 D39 -0.11673 -0.00048 0.00082 -0.01050 -0.00944 -0.12617 D40 -0.03436 -0.00043 -0.00066 -0.00696 -0.00786 -0.04223 D41 3.12804 -0.00251 0.00196 -0.05241 -0.05015 3.07789 D42 2.84783 -0.00173 0.00259 -0.04094 -0.03861 2.80922 D43 -0.35176 -0.00108 0.00096 -0.02578 -0.02513 -0.37690 D44 -0.31286 -0.00014 -0.00023 0.00057 0.00066 -0.31220 D45 2.77074 0.00051 -0.00186 0.01573 0.01413 2.78487 D46 3.12924 0.00020 -0.00014 0.00161 0.00133 3.13056 D47 -0.03110 0.00036 -0.00054 0.00561 0.00494 -0.02616 D48 0.04197 -0.00050 0.00133 -0.01280 -0.01150 0.03047 D49 -3.11837 -0.00034 0.00093 -0.00880 -0.00788 -3.12625 D50 -3.12714 0.00043 -0.00000 0.00500 0.00483 -3.12232 D51 -0.05705 0.00108 -0.00118 0.01925 0.01792 -0.03914 D52 -0.04271 0.00079 -0.00174 0.01909 0.01737 -0.02534 D53 3.02738 0.00144 -0.00292 0.03334 0.03046 3.05784 D54 -0.01475 0.00005 -0.00022 0.00097 0.00070 -0.01405 D55 3.13160 -0.00006 -0.00007 -0.00061 -0.00069 3.13091 D56 -3.13786 -0.00003 0.00004 -0.00258 -0.00264 -3.14050 D57 0.00849 -0.00014 0.00019 -0.00417 -0.00403 0.00446 D58 -0.01323 0.00022 -0.00047 0.00538 0.00491 -0.00831 D59 -3.13090 -0.00031 0.00047 -0.00647 -0.00597 -3.13687 D60 3.12360 0.00033 -0.00061 0.00695 0.00630 3.12990 D61 0.00593 -0.00020 0.00033 -0.00489 -0.00458 0.00134 D62 0.01246 0.00003 0.00005 0.00078 0.00088 0.01333 D63 -3.09911 -0.00065 0.00115 -0.01523 -0.01408 -3.11319 D64 3.13014 0.00056 -0.00089 0.01262 0.01175 -3.14129 D65 0.01857 -0.00012 0.00021 -0.00339 -0.00320 0.01537 D66 0.01630 -0.00061 0.00107 -0.01354 -0.01245 0.00385 D67 -3.05693 -0.00107 0.00182 -0.02629 -0.02453 -3.08145 D68 3.12789 0.00010 -0.00007 0.00259 0.00254 3.13043 D69 0.05467 -0.00036 0.00068 -0.01016 -0.00954 0.04513 Item Value Threshold Converged? Maximum Force 0.048001 0.000450 NO RMS Force 0.008026 0.000300 NO Maximum Displacement 0.722932 0.001800 NO RMS Displacement 0.242660 0.001200 NO Predicted change in Energy=-8.111725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267020 0.031153 -0.641391 2 8 0 -0.001698 0.010953 0.757639 3 6 0 1.049225 -0.002732 1.617850 4 6 0 2.391945 -0.003064 1.238927 5 6 0 3.379110 -0.016740 2.207351 6 6 0 3.101285 -0.028746 3.590784 7 6 0 1.736431 -0.031352 3.938624 8 6 0 0.742676 -0.018805 2.979985 9 1 0 -0.302977 -0.022776 3.283328 10 1 0 1.433713 -0.045920 4.977790 11 6 0 4.266676 -0.041993 4.452848 12 6 0 4.623865 -0.016402 5.778168 13 6 0 3.952141 -0.087919 7.068101 14 6 0 4.777233 -0.153726 8.293635 15 6 0 4.165479 0.184471 9.506951 16 6 0 4.864922 0.136421 10.703010 17 6 0 6.196016 -0.269115 10.718506 18 6 0 6.813024 -0.634095 9.528107 19 6 0 6.111522 -0.579370 8.329813 20 1 0 6.617817 -0.928781 7.433785 21 1 0 7.845999 -0.978218 9.532403 22 1 0 6.746032 -0.311835 11.657249 23 1 0 4.367466 0.414330 11.630832 24 1 0 3.126212 0.504055 9.508255 25 8 0 2.720366 -0.074977 7.203943 26 1 0 5.704307 0.021492 5.897840 27 1 0 5.159314 -0.034802 3.825175 28 1 0 4.415028 -0.017996 1.869792 29 1 0 2.685195 0.005657 0.193014 30 1 0 -0.708526 0.049072 -1.137066 31 1 0 0.830384 0.930603 -0.925582 32 1 0 0.812872 -0.869600 -0.954370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424746 0.000000 3 C 2.391059 1.358157 0.000000 4 C 2.837618 2.441591 1.395163 0.000000 5 C 4.219329 3.678627 2.403346 1.382942 0.000000 6 C 5.093913 4.201999 2.846769 2.456634 1.411104 7 C 4.810365 3.625128 2.420550 2.778284 2.386611 8 C 3.652822 2.343886 1.396295 2.398253 2.747317 9 H 3.966261 2.543819 2.145383 3.382687 3.836082 10 H 5.739539 4.457950 3.382143 3.859941 3.385373 11 C 6.477181 5.645919 4.288443 3.720944 2.414677 12 C 7.758550 6.826588 5.485115 5.058296 3.781553 13 C 8.545792 7.447452 6.175711 6.034954 4.894927 14 C 10.010539 8.925052 7.647676 7.448570 6.246308 15 C 10.872458 9.692572 8.484338 8.458181 7.344591 16 C 12.241210 11.072947 9.854899 9.782839 8.625967 17 C 12.817583 11.734947 10.458602 10.217835 8.968746 18 C 12.112449 11.125540 9.807760 9.415659 8.109645 19 C 10.724432 9.749757 8.426731 8.027953 6.728087 20 H 10.318070 9.448387 8.105053 7.555872 6.215838 21 H 12.726580 11.813607 10.477970 9.973934 8.633303 22 H 13.905100 12.823321 11.547237 11.295789 10.036125 23 H 12.944804 11.725129 10.556727 10.586246 9.484970 24 H 10.555280 9.305926 8.174913 8.317338 7.323823 25 O 8.220671 6.997989 5.831154 5.974483 5.040165 26 H 8.504453 7.679862 6.323661 5.716451 4.362076 27 H 6.624885 6.003992 4.665420 3.787877 2.405578 28 H 4.849167 4.554689 3.375253 2.119216 1.089529 29 H 2.558213 2.745583 2.169476 1.086281 2.130628 30 H 1.094397 2.022613 3.268323 3.906531 5.281877 31 H 1.098706 2.090777 2.718097 2.827597 4.148341 32 H 1.098757 2.090424 2.724636 2.838117 4.160461 6 7 8 9 10 6 C 0.000000 7 C 1.408484 0.000000 8 C 2.436434 1.380831 0.000000 9 H 3.418123 2.142119 1.088772 0.000000 10 H 2.169074 1.082458 2.114118 2.426485 0.000000 11 C 1.449644 2.581991 3.819481 4.716978 2.881191 12 C 2.665155 3.423656 4.784711 5.522503 3.289156 13 C 3.580390 3.834865 5.197897 5.695153 3.273170 14 C 4.994120 5.312963 6.673135 7.136446 4.710157 15 C 6.014899 6.078908 7.372801 7.664433 5.294235 16 C 7.329492 7.454698 8.755691 9.043462 6.677169 17 C 7.774289 8.118573 9.470284 9.878232 7.462250 18 C 7.028176 7.574788 8.950173 9.487278 7.070242 19 C 5.641197 6.222883 7.599960 8.180623 5.779491 20 H 5.286276 6.070375 7.428437 8.120624 5.803989 21 H 7.662679 8.337490 9.711429 10.313565 7.920296 22 H 8.856195 9.206082 10.555618 10.949641 8.538538 23 H 8.151191 8.141931 9.389562 9.575225 7.285720 24 H 5.941462 5.765322 6.969429 7.126472 4.867457 25 O 3.633477 3.410621 4.664358 4.951217 2.571396 26 H 3.478614 4.425535 5.756151 6.551724 4.369097 27 H 2.071342 3.424764 4.496809 5.489113 3.899840 28 H 2.165144 3.384542 3.836495 4.925208 4.306817 29 H 3.423325 3.864081 3.397231 4.298840 4.946003 30 H 6.072337 5.634440 4.365857 4.439540 6.479944 31 H 5.145377 5.040514 4.020264 4.461879 6.013934 32 H 5.157741 5.049457 4.025907 4.463219 6.021164 11 12 13 14 15 11 C 0.000000 12 C 1.372848 0.000000 13 C 2.634499 1.456109 0.000000 14 C 3.876183 2.523877 1.478865 0.000000 15 C 5.060186 3.762219 2.463271 1.400270 0.000000 16 C 6.281262 4.933105 3.754473 2.428366 1.386393 17 C 6.559909 5.190613 4.288738 2.811807 2.407631 18 C 5.709004 4.385887 3.812426 2.428810 2.771280 19 C 4.327018 3.006816 2.548797 1.401002 2.399206 20 H 3.898749 2.747607 2.818972 2.174351 3.398722 21 H 6.284103 5.039992 4.693352 3.410521 3.859886 22 H 7.623872 6.257353 5.377384 3.900650 3.395490 23 H 7.193180 5.874091 4.609042 3.409910 2.145811 24 H 5.211139 4.053072 2.643284 2.152638 1.087296 25 O 3.156055 2.378986 1.239310 2.329020 2.731211 26 H 2.039317 1.087709 2.109874 2.574879 3.926861 27 H 1.091251 2.025149 3.460731 4.486342 5.772207 28 H 2.587424 3.913952 5.219346 6.435478 7.643918 29 H 4.544177 5.912096 6.991475 8.367920 9.432531 30 H 7.483854 8.732648 9.437444 10.912049 11.707663 31 H 6.456126 7.760643 8.641858 10.086989 10.978038 32 H 6.469290 7.783231 8.650206 10.087331 11.035864 16 17 18 19 20 16 C 0.000000 17 C 1.391585 0.000000 18 C 2.401915 1.389590 0.000000 19 C 2.774605 2.410240 1.389608 0.000000 20 H 3.859421 3.376755 2.123942 1.086871 0.000000 21 H 3.391100 2.152234 1.088796 2.147956 2.432092 22 H 2.156404 1.088844 2.154435 3.397943 4.270213 23 H 1.088830 2.154769 3.391372 3.863405 4.948054 24 H 2.141426 3.389129 3.858545 3.387420 4.306711 25 O 4.109414 4.946715 4.739641 3.608591 3.996490 26 H 4.879286 4.854385 3.851998 2.537982 2.024017 27 H 6.886262 6.974789 5.968027 4.636272 3.993557 28 H 8.846016 9.029658 8.048587 6.702619 6.053084 29 H 10.734446 11.098980 10.227033 8.848133 8.292614 30 H 13.086572 13.723285 13.068525 11.684596 11.317729 31 H 12.334195 12.876883 12.145776 10.762563 10.335894 32 H 12.382476 12.868367 12.080547 10.693735 10.201080 21 22 23 24 25 21 H 0.000000 22 H 2.483741 0.000000 23 H 4.294506 2.487084 0.000000 24 H 4.947131 4.288001 2.460507 0.000000 25 O 5.701726 6.007830 4.748654 2.410362 0.000000 26 H 4.335472 5.862346 5.899887 4.462571 3.258698 27 H 6.378147 7.995988 7.858564 6.059809 4.167272 28 H 8.450397 10.065498 9.770726 7.764001 5.597168 29 H 10.715694 12.166343 11.568091 9.338984 7.011481 30 H 13.713963 14.811995 13.744757 11.324094 9.019153 31 H 12.737029 13.959448 13.055307 10.691947 8.406688 32 H 12.627315 13.948708 13.140432 10.803009 8.415939 26 27 28 29 30 26 H 0.000000 27 H 2.143858 0.000000 28 H 4.229536 2.092311 0.000000 29 H 6.454481 4.394939 2.409245 0.000000 30 H 9.519196 7.685207 5.941085 3.645317 0.000000 31 H 8.434494 6.499333 4.643665 2.355229 1.786076 32 H 8.465989 6.514023 4.655818 2.363929 1.786613 31 32 31 H 0.000000 32 H 1.800518 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.680803 -0.004834 0.034317 2 8 0 5.561252 -0.881359 0.124935 3 6 0 4.314509 -0.347628 0.051770 4 6 0 4.034564 1.010380 -0.102902 5 6 0 2.720990 1.438243 -0.166022 6 6 0 1.619658 0.559951 -0.083038 7 6 0 1.937302 -0.803001 0.075994 8 6 0 3.245186 -1.241041 0.141233 9 1 0 3.455768 -2.301927 0.266135 10 1 0 1.153080 -1.545053 0.153905 11 6 0 0.318725 1.193734 -0.168834 12 6 0 -1.021683 0.898035 -0.192903 13 6 0 -1.860490 -0.278282 -0.011418 14 6 0 -3.329177 -0.105620 0.002294 15 6 0 -4.118156 -1.238460 -0.232105 16 6 0 -5.502576 -1.165020 -0.223475 17 6 0 -6.136678 0.045880 0.037573 18 6 0 -5.371073 1.175754 0.298711 19 6 0 -3.983570 1.100797 0.283601 20 1 0 -3.428210 1.996311 0.549907 21 1 0 -5.856963 2.122198 0.530293 22 1 0 -7.223854 0.104989 0.049210 23 1 0 -6.091857 -2.059547 -0.418718 24 1 0 -3.634909 -2.190354 -0.438460 25 8 0 -1.415317 -1.428316 0.111590 26 1 0 -1.623141 1.791875 -0.342606 27 1 0 0.466501 2.268093 -0.290249 28 1 0 2.545145 2.506806 -0.285710 29 1 0 4.828992 1.747813 -0.174191 30 1 0 7.569296 -0.639761 0.106097 31 1 0 6.695002 0.524549 -0.928339 32 1 0 6.687665 0.718078 0.861734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9435506 0.1306317 0.1229064 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.1698221687 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.00D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006412 0.000789 -0.001476 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19799283. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1241. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2565 11. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1993 849. Error on total polarization charges = 0.01029 SCF Done: E(RB3LYP) = -768.555734414 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000756940 0.000060528 -0.004629050 2 8 0.000829132 0.000030913 0.004042282 3 6 -0.003298549 -0.000005572 -0.005685311 4 6 0.003271827 0.000128065 -0.010081709 5 6 0.006794069 -0.000081745 -0.001264908 6 6 -0.002370162 -0.002440619 -0.002050701 7 6 -0.002751311 -0.000178863 0.010326465 8 6 -0.009311508 -0.000043615 0.006733770 9 1 0.001594767 0.000115205 -0.001211357 10 1 0.003321714 0.000144007 0.003779351 11 6 0.007667961 0.004129712 0.006685986 12 6 0.013410079 -0.004524563 -0.008103496 13 6 -0.021624250 0.002208947 -0.009373843 14 6 0.008269247 -0.002000468 0.007925404 15 6 -0.007497619 0.004370012 0.002972513 16 6 -0.003332802 0.001845154 0.006055922 17 6 0.003741466 -0.000390252 0.006367804 18 6 0.006621346 -0.002770021 0.000699593 19 6 0.004742856 -0.003544852 -0.006102137 20 1 -0.001610559 0.002224034 -0.000588823 21 1 -0.001495075 0.000531991 -0.000333215 22 1 -0.000661586 0.000220204 -0.001319823 23 1 0.000699041 -0.000208612 -0.001293266 24 1 0.001587409 -0.000972324 -0.002097269 25 8 -0.006401808 0.000074779 -0.006622262 26 1 -0.000751472 0.000287739 -0.001954394 27 1 0.000335040 0.000788001 0.001476608 28 1 -0.001211087 0.000021313 0.001623801 29 1 -0.001171256 0.000055292 0.001420101 30 1 0.001744551 -0.000108306 0.001828505 31 1 -0.000225145 -0.001953244 0.000366521 32 1 -0.000159378 0.001987160 0.000406939 ------------------------------------------------------------------- Cartesian Forces: Max 0.021624250 RMS 0.004640484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035017672 RMS 0.006083528 Search for a local minimum. Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.31D-02 DEPred=-8.11D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1127D-01 Trust test= 1.61D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02516 0.02552 0.02586 Eigenvalues --- 0.02656 0.02698 0.02703 0.02727 0.02756 Eigenvalues --- 0.02773 0.02779 0.02791 0.02793 0.02808 Eigenvalues --- 0.02809 0.02811 0.02818 0.02822 0.02826 Eigenvalues --- 0.02832 0.02835 0.02840 0.02861 0.02866 Eigenvalues --- 0.02872 0.02884 0.10066 0.10690 0.14675 Eigenvalues --- 0.15983 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16033 0.16301 0.18690 0.21999 Eigenvalues --- 0.22000 0.22003 0.22074 0.22988 0.23534 Eigenvalues --- 0.23860 0.24844 0.24968 0.24998 0.24999 Eigenvalues --- 0.25244 0.27486 0.31910 0.31944 0.32076 Eigenvalues --- 0.33144 0.33156 0.33193 0.33227 0.33300 Eigenvalues --- 0.33310 0.33462 0.33509 0.33688 0.33838 Eigenvalues --- 0.34060 0.43033 0.48244 0.49980 0.50124 Eigenvalues --- 0.50223 0.50433 0.50560 0.51757 0.53799 Eigenvalues --- 0.55504 0.55670 0.55805 0.56015 0.56128 Eigenvalues --- 0.56498 0.56727 0.57074 0.64467 1.08380 RFO step: Lambda=-1.13037215D-02 EMin= 1.48589262D-02 Quartic linear search produced a step of 1.01376. Iteration 1 RMS(Cart)= 0.29656868 RMS(Int)= 0.01084858 Iteration 2 RMS(Cart)= 0.11189487 RMS(Int)= 0.00092165 Iteration 3 RMS(Cart)= 0.00236913 RMS(Int)= 0.00025076 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00025076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69238 0.00210 0.00384 0.00523 0.00907 2.70145 R2 2.06811 -0.00238 0.00128 -0.00824 -0.00696 2.06115 R3 2.07625 -0.00181 0.00056 -0.00528 -0.00472 2.07153 R4 2.07635 -0.00182 0.00055 -0.00527 -0.00472 2.07163 R5 2.56655 -0.00238 -0.00585 0.00035 -0.00550 2.56104 R6 2.63648 0.00877 -0.00991 0.01820 0.00823 2.64470 R7 2.63862 0.00959 -0.00902 0.02089 0.01181 2.65043 R8 2.61338 0.00671 -0.01153 0.01701 0.00548 2.61886 R9 2.05277 -0.00168 -0.00273 -0.00301 -0.00574 2.04704 R10 2.66660 0.00339 -0.01806 0.00831 -0.00970 2.65690 R11 2.05891 -0.00165 -0.00072 -0.00333 -0.00404 2.05487 R12 2.66165 0.00397 -0.01922 0.01514 -0.00402 2.65763 R13 2.73943 -0.00038 -0.01487 0.01015 -0.00472 2.73471 R14 2.60939 0.00339 -0.01512 0.01351 -0.00160 2.60779 R15 2.04555 0.00270 0.01380 -0.00814 0.00566 2.05121 R16 2.05748 -0.00187 -0.00324 -0.00325 -0.00648 2.05100 R17 2.59431 -0.01446 -0.00930 -0.01378 -0.02308 2.57123 R18 2.06217 -0.00057 -0.00131 0.00049 -0.00082 2.06134 R19 2.75165 0.00446 -0.01315 0.01808 0.00493 2.75658 R20 2.05547 -0.00095 -0.00909 0.00472 -0.00437 2.05110 R21 2.79465 0.01639 -0.00545 0.03504 0.02959 2.82424 R22 2.34196 0.00564 -0.02465 0.00669 -0.01796 2.32400 R23 2.64613 0.00623 -0.01737 0.01758 0.00021 2.64634 R24 2.64751 0.00518 -0.01432 0.01023 -0.00408 2.64343 R25 2.61990 0.00571 -0.01425 0.01548 0.00123 2.62113 R26 2.05469 -0.00181 0.00254 -0.00635 -0.00381 2.05088 R27 2.62972 0.00672 -0.01319 0.01665 0.00346 2.63317 R28 2.05759 -0.00147 -0.00084 -0.00285 -0.00369 2.05390 R29 2.62595 0.00661 -0.01256 0.01685 0.00428 2.63023 R30 2.05762 -0.00148 -0.00113 -0.00305 -0.00417 2.05345 R31 2.62598 0.00591 -0.01347 0.01492 0.00146 2.62743 R32 2.05753 -0.00159 -0.00079 -0.00342 -0.00420 2.05332 R33 2.05389 -0.00098 -0.00205 0.00036 -0.00169 2.05220 A1 1.85131 -0.00107 -0.00180 -0.00457 -0.00637 1.84494 A2 1.94154 0.00031 -0.00356 0.00283 -0.00076 1.94078 A3 1.94098 0.00036 -0.00336 0.00289 -0.00049 1.94048 A4 1.90341 0.00070 0.00803 0.00005 0.00808 1.91149 A5 1.90419 0.00065 0.00751 0.00001 0.00752 1.91171 A6 1.92060 -0.00091 -0.00599 -0.00138 -0.00741 1.91318 A7 2.06705 0.00058 0.00303 0.00474 0.00777 2.07483 A8 2.18057 -0.00068 -0.00116 -0.00282 -0.00392 2.17665 A9 2.03544 -0.00294 -0.00843 -0.00576 -0.01413 2.02131 A10 2.06717 0.00362 0.00959 0.00857 0.01805 2.08523 A11 2.09070 -0.00213 -0.00318 -0.00486 -0.00810 2.08260 A12 2.11919 0.00030 -0.00184 -0.00260 -0.00440 2.11478 A13 2.07330 0.00183 0.00502 0.00745 0.01250 2.08580 A14 2.14847 -0.00397 -0.01215 -0.00666 -0.01876 2.12971 A15 2.05076 0.00319 0.01209 0.01086 0.02293 2.07368 A16 2.08396 0.00078 0.00006 -0.00420 -0.00416 2.07979 A17 2.01853 0.00746 0.01941 0.01519 0.03470 2.05322 A18 2.00955 0.01420 0.02360 0.01653 0.04007 2.04962 A19 2.25510 -0.02166 -0.04295 -0.03175 -0.07477 2.18033 A20 2.12459 -0.00205 -0.00708 -0.00716 -0.01417 2.11041 A21 2.10378 -0.00332 -0.00983 -0.01750 -0.02738 2.07640 A22 2.05482 0.00537 0.01694 0.02464 0.04155 2.09636 A23 2.11691 -0.00293 -0.00658 -0.00509 -0.01171 2.10519 A24 2.07452 0.00073 0.00090 -0.00516 -0.00424 2.07027 A25 2.09176 0.00221 0.00569 0.01024 0.01595 2.10772 A26 2.47040 -0.03502 -0.07958 -0.06453 -0.14410 2.32630 A27 1.89177 0.01897 0.03728 0.03701 0.07429 1.96606 A28 1.92019 0.01603 0.04243 0.02769 0.07012 1.99031 A29 2.39538 -0.03422 -0.07888 -0.07642 -0.15543 2.23995 A30 1.94476 0.01516 0.03975 0.03237 0.07200 2.01675 A31 1.94172 0.01907 0.04113 0.04208 0.08309 2.02481 A32 2.07023 -0.00056 0.01302 -0.03332 -0.02191 2.04832 A33 2.15928 -0.00824 -0.02525 0.01278 -0.01405 2.14523 A34 2.05348 0.00880 0.01221 0.02306 0.03361 2.08710 A35 2.05281 0.00077 -0.02264 0.02241 -0.00027 2.05254 A36 2.17277 -0.00229 0.01431 -0.03058 -0.01630 2.15648 A37 2.05678 0.00154 0.00890 0.00779 0.01667 2.07346 A38 2.11618 -0.00071 -0.00376 -0.00450 -0.00826 2.10792 A39 2.08244 -0.00184 -0.01183 -0.00410 -0.01594 2.06651 A40 2.08446 0.00255 0.01564 0.00860 0.02424 2.10870 A41 2.09703 -0.00036 -0.00089 -0.00241 -0.00332 2.09371 A42 2.08955 0.00015 -0.00096 0.00347 0.00251 2.09207 A43 2.09659 0.00021 0.00186 -0.00106 0.00081 2.09740 A44 2.08486 0.00044 0.00202 0.00384 0.00582 2.09068 A45 2.09927 -0.00018 -0.00113 -0.00160 -0.00274 2.09652 A46 2.09898 -0.00026 -0.00071 -0.00239 -0.00311 2.09587 A47 2.09928 -0.00016 0.00065 -0.00121 -0.00061 2.09867 A48 2.09542 0.00041 0.00264 0.00029 0.00289 2.09832 A49 2.08839 -0.00025 -0.00299 0.00066 -0.00236 2.08602 A50 2.11182 -0.00074 -0.00644 -0.00384 -0.01030 2.10152 A51 2.11768 -0.00172 -0.00378 -0.01189 -0.01571 2.10197 A52 2.05227 0.00249 0.01091 0.01551 0.02639 2.07867 D1 -3.13242 -0.00008 -0.00228 0.00238 0.00010 -3.13232 D2 -1.06489 0.00029 0.00438 0.00123 0.00558 -1.05931 D3 1.08260 -0.00041 -0.00841 0.00354 -0.00485 1.07775 D4 -0.00392 0.00000 0.00079 -0.00134 -0.00055 -0.00447 D5 3.13875 -0.00004 -0.00200 0.00331 0.00131 3.14006 D6 3.14073 0.00000 -0.00162 0.00410 0.00247 -3.13999 D7 -0.00257 0.00003 0.00036 0.00070 0.00108 -0.00149 D8 -0.00196 0.00004 0.00117 -0.00064 0.00053 -0.00143 D9 3.13793 0.00006 0.00316 -0.00404 -0.00086 3.13706 D10 -3.13973 -0.00000 0.00025 -0.00123 -0.00099 -3.14072 D11 0.00332 -0.00007 -0.00199 0.00079 -0.00119 0.00214 D12 0.00287 -0.00004 -0.00232 0.00311 0.00077 0.00364 D13 -3.13727 -0.00011 -0.00456 0.00514 0.00058 -3.13669 D14 -0.00168 -0.00000 0.00114 -0.00232 -0.00115 -0.00283 D15 3.14005 0.00003 0.00295 -0.00549 -0.00250 3.13755 D16 3.14158 -0.00002 -0.00078 0.00100 0.00023 -3.14137 D17 0.00012 0.00000 0.00103 -0.00217 -0.00112 -0.00099 D18 0.00422 -0.00001 -0.00214 0.00272 0.00054 0.00477 D19 -3.14144 0.00004 0.00413 -0.00483 -0.00056 3.14119 D20 -3.13751 -0.00004 -0.00400 0.00595 0.00190 -3.13561 D21 0.00002 0.00002 0.00227 -0.00160 0.00080 0.00081 D22 -0.00328 0.00001 0.00095 -0.00019 0.00078 -0.00250 D23 3.13561 0.00017 0.00810 -0.00859 -0.00051 3.13510 D24 -3.14012 -0.00018 -0.00696 0.00847 0.00162 -3.13850 D25 -0.00123 -0.00002 0.00020 0.00007 0.00033 -0.00090 D26 3.09499 0.00040 0.00554 0.00923 0.01480 3.10979 D27 0.00487 -0.00021 -0.00124 0.00204 0.00085 0.00572 D28 -0.05133 0.00057 0.01340 0.00060 0.01395 -0.03738 D29 -3.14145 -0.00004 0.00661 -0.00658 -0.00000 -3.14146 D30 -0.00015 0.00001 0.00123 -0.00272 -0.00147 -0.00162 D31 3.13997 0.00007 0.00348 -0.00478 -0.00129 3.13868 D32 -3.13911 -0.00013 -0.00560 0.00551 -0.00006 -3.13918 D33 0.00101 -0.00007 -0.00334 0.00345 0.00012 0.00113 D34 0.13084 -0.00248 -0.04364 0.01503 -0.02864 0.10220 D35 -3.07329 -0.00112 -0.00228 -0.02902 -0.03129 -3.10458 D36 -3.06274 -0.00184 -0.03695 0.02240 -0.01456 -3.07730 D37 0.01631 -0.00048 0.00441 -0.02165 -0.01721 -0.00090 D38 3.03690 0.00033 0.03330 -0.07232 -0.03860 2.99830 D39 -0.12617 0.00076 -0.00957 0.06989 0.05986 -0.06631 D40 -0.04223 -0.00093 -0.00797 -0.02810 -0.03562 -0.07785 D41 3.07789 -0.00050 -0.05084 0.11411 0.06284 3.14073 D42 2.80922 -0.00031 -0.03914 0.09897 0.06028 2.86950 D43 -0.37690 0.00020 -0.02548 0.08872 0.06360 -0.31330 D44 -0.31220 -0.00051 0.00066 -0.03451 -0.03420 -0.34640 D45 2.78487 -0.00000 0.01432 -0.04476 -0.03088 2.75399 D46 3.13056 0.00004 0.00135 0.00149 0.00271 3.13328 D47 -0.02616 0.00022 0.00501 0.00145 0.00631 -0.01985 D48 0.03047 -0.00034 -0.01166 0.01209 0.00039 0.03086 D49 -3.12625 -0.00015 -0.00799 0.01204 0.00399 -3.12226 D50 -3.12232 0.00000 0.00490 -0.01027 -0.00551 -3.12782 D51 -0.03914 0.00061 0.01816 -0.01412 0.00382 -0.03532 D52 -0.02534 0.00050 0.01761 -0.02020 -0.00256 -0.02790 D53 3.05784 0.00110 0.03088 -0.02405 0.00676 3.06460 D54 -0.01405 0.00003 0.00071 -0.00029 0.00039 -0.01366 D55 3.13091 -0.00001 -0.00070 0.00146 0.00078 3.13169 D56 -3.14050 -0.00012 -0.00267 -0.00014 -0.00294 3.13975 D57 0.00446 -0.00016 -0.00408 0.00161 -0.00256 0.00191 D58 -0.00831 0.00018 0.00498 -0.00358 0.00141 -0.00691 D59 -3.13687 -0.00010 -0.00605 0.01002 0.00397 -3.13290 D60 3.12990 0.00022 0.00639 -0.00533 0.00102 3.13092 D61 0.00134 -0.00007 -0.00465 0.00827 0.00359 0.00493 D62 0.01333 -0.00003 0.00089 -0.00446 -0.00356 0.00977 D63 -3.11319 -0.00040 -0.01427 0.01587 0.00155 -3.11164 D64 -3.14129 0.00026 0.01191 -0.01805 -0.00612 3.13577 D65 0.01537 -0.00011 -0.00325 0.00228 -0.00101 0.01436 D66 0.00385 -0.00033 -0.01262 0.01665 0.00404 0.00789 D67 -3.08145 -0.00078 -0.02486 0.02122 -0.00381 -3.08526 D68 3.13043 0.00004 0.00257 -0.00360 -0.00099 3.12944 D69 0.04513 -0.00041 -0.00967 0.00097 -0.00884 0.03629 Item Value Threshold Converged? Maximum Force 0.035018 0.000450 NO RMS Force 0.006084 0.000300 NO Maximum Displacement 1.299308 0.001800 NO RMS Displacement 0.402182 0.001200 NO Predicted change in Energy=-1.210126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004456 -0.015183 -0.192075 2 8 0 -0.022265 -0.003964 1.237314 3 6 0 1.156197 -0.001678 1.906575 4 6 0 2.417303 -0.014713 1.299870 5 6 0 3.552767 -0.012695 2.094397 6 6 0 3.480245 0.005469 3.498380 7 6 0 2.202399 0.015888 4.085616 8 6 0 1.063738 0.011429 3.306008 9 1 0 0.078793 0.016774 3.761883 10 1 0 2.121277 0.023779 5.168005 11 6 0 4.728507 0.005395 4.230550 12 6 0 5.032650 0.051269 5.555964 13 6 0 4.123125 0.001397 6.695321 14 6 0 4.731506 -0.119062 8.055089 15 6 0 3.916602 0.164916 9.157978 16 6 0 4.410804 0.064596 10.450103 17 6 0 5.727706 -0.338414 10.662135 18 6 0 6.539994 -0.646898 9.574804 19 6 0 6.045524 -0.543046 8.279479 20 1 0 6.677801 -0.838727 7.447527 21 1 0 7.559231 -0.988607 9.733007 22 1 0 6.115146 -0.425695 11.673595 23 1 0 3.768010 0.297426 11.295036 24 1 0 2.892692 0.475775 8.976854 25 8 0 2.899704 -0.025384 6.573045 26 1 0 6.091682 0.072103 5.792823 27 1 0 5.600119 -0.003549 3.574736 28 1 0 4.528348 -0.026737 1.614334 29 1 0 2.520603 -0.029203 0.221659 30 1 0 -1.050607 -0.005243 -0.500504 31 1 0 0.502927 0.871702 -0.589150 32 1 0 0.482002 -0.919876 -0.575062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429544 0.000000 3 C 2.398256 1.355245 0.000000 4 C 2.844437 2.440394 1.399517 0.000000 5 C 4.228688 3.676346 2.403944 1.385841 0.000000 6 C 5.075730 4.168943 2.816929 2.442068 1.405972 7 C 4.813503 3.614187 2.417243 2.794190 2.406089 8 C 3.657641 2.336480 1.402546 2.420209 2.768366 9 H 3.954964 2.526677 2.145532 3.395752 3.853553 10 H 5.766344 4.477262 3.401317 3.879637 3.390806 11 C 6.477730 5.615103 4.261725 3.732419 2.438410 12 C 7.643089 6.648756 5.324258 4.995871 3.765182 13 C 8.029535 6.853768 5.633361 5.658708 4.636163 14 C 9.510828 8.312258 7.113426 7.141386 6.077054 15 C 10.140544 8.847605 7.760826 8.001876 7.075175 16 C 11.522016 10.224103 9.142687 9.365206 8.400002 17 C 12.279089 11.045418 9.882910 9.935569 8.845484 18 C 11.773735 10.629692 9.391662 9.266648 8.079742 19 C 10.423442 9.311324 8.050621 7.884038 6.689570 20 H 10.183040 9.173573 7.867077 7.524926 6.253332 21 H 12.516556 11.429147 10.160015 9.925003 8.680583 22 H 13.357102 12.114521 10.962009 11.020758 9.924585 23 H 12.094749 10.752432 9.749576 10.090846 9.208380 24 H 9.628280 8.284179 7.296042 7.707312 6.931271 25 O 7.362140 6.083452 4.981598 5.295205 4.526030 26 H 8.543391 7.624880 6.282306 5.804758 4.486829 27 H 6.752797 6.088903 4.746705 3.912218 2.526487 28 H 4.879505 4.566261 3.384883 2.134371 1.087389 29 H 2.558769 2.738315 2.168249 1.083246 2.138407 30 H 1.090714 2.019282 3.265582 3.907408 5.284375 31 H 1.096208 2.092507 2.723637 2.831778 4.157536 32 H 1.096262 2.092340 2.730595 2.842548 4.168763 6 7 8 9 10 6 C 0.000000 7 C 1.406359 0.000000 8 C 2.424159 1.379984 0.000000 9 H 3.411662 2.148139 1.085342 0.000000 10 H 2.152854 1.085454 2.141395 2.479711 0.000000 11 C 1.447146 2.530284 3.779596 4.673287 2.770706 12 C 2.577928 3.189592 4.562472 5.268834 2.937237 13 C 3.260942 3.240365 4.565894 4.996190 2.518053 14 C 4.727024 4.708642 6.001942 6.332282 3.894733 15 C 5.678633 5.356264 6.512138 6.623334 4.377555 16 C 7.013978 6.736923 7.889472 7.968744 5.757096 17 C 7.515898 7.470202 8.717085 8.924676 6.582018 18 C 6.834514 7.027461 8.349885 8.716514 6.276523 19 C 5.453479 5.715812 7.061235 7.504928 5.040067 20 H 5.150999 5.662335 7.027990 7.606757 5.167402 21 H 7.516441 7.848420 9.192269 9.624035 7.171855 22 H 8.600159 8.548802 9.783880 9.961351 7.646941 23 H 7.807426 7.382828 8.439162 8.392704 6.350364 24 H 5.529927 4.961070 5.976553 5.943453 3.912379 25 O 3.129145 2.583650 3.747754 3.982706 1.607017 26 H 3.476854 4.247852 5.609648 6.346858 4.019558 27 H 2.121268 3.435969 4.544358 5.524534 3.826434 28 H 2.156197 3.393978 3.855741 4.940891 4.292450 29 H 3.414530 3.877299 3.411352 4.300900 4.962723 30 H 6.043162 5.622720 4.354339 4.409532 6.495667 31 H 5.130563 5.047182 4.028255 4.454467 6.040105 32 H 5.141853 5.055426 4.033417 4.455220 6.046530 11 12 13 14 15 11 C 0.000000 12 C 1.360636 0.000000 13 C 2.538031 1.458718 0.000000 14 C 3.826564 2.522959 1.494525 0.000000 15 C 4.996417 3.772662 2.476705 1.400384 0.000000 16 C 6.227944 4.933504 3.766317 2.423360 1.387043 17 C 6.517813 5.167972 4.292524 2.799503 2.407473 18 C 5.680495 4.348632 3.814835 2.420491 2.777584 19 C 4.292919 2.965916 2.549822 1.398841 2.409414 20 H 3.855026 2.660192 2.792488 2.162201 3.399582 21 H 6.267222 4.991256 4.691958 3.401110 3.863938 22 H 7.583371 6.230947 5.379011 3.886138 3.392749 23 H 7.135461 5.881909 4.622891 3.405737 2.146313 24 H 5.110663 4.057353 2.635222 2.141195 1.085279 25 O 2.971995 2.364273 1.229808 2.358119 2.784272 26 H 2.074462 1.085396 2.166730 2.646596 4.007974 27 H 1.090816 2.061624 3.452476 4.565238 5.833969 28 H 2.624058 3.974525 5.097198 6.444619 7.570834 29 H 4.576816 5.896751 6.669132 8.139950 9.046784 30 H 7.468677 8.584289 8.862699 10.326855 10.862246 31 H 6.468038 7.678146 8.180879 9.673952 10.351774 32 H 6.479416 7.696817 8.183213 9.652931 10.378117 16 17 18 19 20 16 C 0.000000 17 C 1.393414 0.000000 18 C 2.409527 1.391856 0.000000 19 C 2.784447 2.412453 1.390378 0.000000 20 H 3.869203 3.389203 2.140350 1.085977 0.000000 21 H 3.396477 2.154186 1.086571 2.145362 2.454140 22 H 2.154553 1.086637 2.152754 3.396857 4.283319 23 H 1.086879 2.155287 3.396298 3.871311 4.955911 24 H 2.155039 3.397112 3.862738 3.385952 4.288800 25 O 4.162102 4.981589 4.759049 3.616085 3.962355 26 H 4.951330 4.900123 3.875736 2.562030 1.977673 27 H 6.977807 7.096452 6.107216 4.756475 4.105780 28 H 8.837023 9.132267 8.234100 6.855112 6.269419 29 H 10.402054 10.926329 10.198940 8.810084 8.375607 30 H 12.237143 13.063729 12.630945 11.301876 11.117291 31 H 11.738314 12.464112 11.918820 10.553410 10.278268 32 H 11.745592 12.414914 11.823432 10.464113 10.136884 21 22 23 24 25 21 H 0.000000 22 H 2.483573 0.000000 23 H 4.297345 2.485007 0.000000 24 H 4.949016 4.297588 2.484342 0.000000 25 O 5.711773 6.042757 4.812002 2.455505 0.000000 26 H 4.336341 5.901850 5.977004 4.531506 3.287396 27 H 6.537030 8.126191 7.940419 6.061584 4.035168 28 H 8.719191 10.191458 9.715924 7.558743 5.219320 29 H 10.806201 12.009362 11.148202 8.777637 6.362692 30 H 13.409737 14.132709 12.745409 10.276250 8.101880 31 H 12.641166 13.548252 12.337927 9.867936 7.605678 32 H 12.503926 13.490964 12.376546 9.949792 7.598739 26 27 28 29 30 26 H 0.000000 27 H 2.273162 0.000000 28 H 4.462460 2.234369 0.000000 29 H 6.618213 4.552714 2.443480 0.000000 30 H 9.519676 7.799983 5.966384 3.643574 0.000000 31 H 8.520746 6.639682 4.676168 2.353732 1.786157 32 H 8.544149 6.652488 4.686584 2.363039 1.786338 31 32 31 H 0.000000 32 H 1.791756 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.390252 -0.504230 0.140376 2 8 0 5.128410 -1.176036 0.145672 3 6 0 3.994246 -0.439208 0.059377 4 6 0 3.955792 0.956825 -0.031515 5 6 0 2.729982 1.598168 -0.112897 6 6 0 1.515945 0.889037 -0.110564 7 6 0 1.579296 -0.512707 -0.015976 8 6 0 2.793247 -1.163541 0.068244 9 1 0 2.839126 -2.245273 0.143862 10 1 0 0.654725 -1.081286 -0.006135 11 6 0 0.293862 1.659023 -0.199237 12 6 0 -1.022053 1.317485 -0.254474 13 6 0 -1.619543 -0.006684 -0.122413 14 6 0 -3.109592 -0.082274 -0.034977 15 6 0 -3.709284 -1.330466 -0.243449 16 6 0 -5.086428 -1.477660 -0.167980 17 6 0 -5.888195 -0.378829 0.134253 18 6 0 -5.301772 0.861717 0.367523 19 6 0 -3.921569 1.009880 0.288519 20 1 0 -3.479362 1.972987 0.525637 21 1 0 -5.917843 1.717072 0.631080 22 1 0 -6.966703 -0.492888 0.202009 23 1 0 -5.536996 -2.451410 -0.341488 24 1 0 -3.071509 -2.177184 -0.476132 25 8 0 -0.951539 -1.032259 -0.002443 26 1 0 -1.716790 2.145374 -0.354599 27 1 0 0.477453 2.732289 -0.264621 28 1 0 2.709659 2.683333 -0.179377 29 1 0 4.866326 1.543617 -0.036448 30 1 0 7.143498 -1.290166 0.208068 31 1 0 6.533990 0.061965 -0.787220 32 1 0 6.484340 0.168705 1.000665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7054204 0.1466819 0.1357407 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1140.9884920942 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 3.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999821 -0.018838 0.001197 -0.001162 Ang= -2.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18810048. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1039. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1610 996. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1039. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 2497 998. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -768.551885818 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000279642 -0.000003366 0.000794220 2 8 -0.001755279 0.000129600 -0.002378225 3 6 -0.003909064 -0.000289919 -0.000476113 4 6 0.001177460 -0.000047423 -0.004957854 5 6 0.003673913 -0.000226287 -0.003240002 6 6 0.004242266 -0.001990881 0.000020898 7 6 -0.014900075 0.000576731 -0.003620576 8 6 -0.001370079 -0.000050411 -0.003484498 9 1 -0.000889943 0.000126733 -0.000088880 10 1 -0.002830257 0.000775031 -0.016542283 11 6 0.001559921 0.004047615 -0.003067731 12 6 0.004223059 -0.001474624 0.001043498 13 6 0.016856992 -0.009358581 -0.003558786 14 6 -0.003103317 0.001978819 0.001276678 15 6 -0.003729562 0.002647605 -0.000436765 16 6 -0.003509201 0.001204341 0.004021369 17 6 0.002012329 -0.000633178 0.004410332 18 6 0.004544145 -0.002878176 0.000730755 19 6 0.003770239 -0.001629337 -0.003461983 20 1 0.000403126 0.001271758 0.001502422 21 1 -0.000041603 0.000216447 0.000254561 22 1 0.000137388 0.000337342 -0.000033738 23 1 0.000257853 0.000013344 -0.000016037 24 1 -0.000050724 -0.000143565 0.000190354 25 8 -0.005769776 0.003576203 0.032901155 26 1 -0.001200565 0.001464216 -0.001070450 27 1 -0.000007605 0.000216237 0.000202835 28 1 0.000012304 0.000078346 -0.000397329 29 1 -0.000143886 0.000077957 -0.000414588 30 1 0.000125964 -0.000034760 -0.000015830 31 1 -0.000040165 -0.000194782 -0.000035996 32 1 -0.000025498 0.000216966 -0.000051411 ------------------------------------------------------------------- Cartesian Forces: Max 0.032901155 RMS 0.004947667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115080026 RMS 0.018186013 Search for a local minimum. Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 3.85D-03 DEPred=-1.21D-02 R=-3.18D-01 Trust test=-3.18D-01 RLast= 3.33D-01 DXMaxT set to 3.06D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02518 0.02554 0.02651 Eigenvalues --- 0.02660 0.02700 0.02721 0.02737 0.02766 Eigenvalues --- 0.02774 0.02779 0.02791 0.02801 0.02809 Eigenvalues --- 0.02811 0.02811 0.02821 0.02823 0.02830 Eigenvalues --- 0.02833 0.02835 0.02846 0.02866 0.02869 Eigenvalues --- 0.02872 0.02893 0.10116 0.10711 0.15556 Eigenvalues --- 0.15987 0.15992 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16049 0.16370 0.21734 0.22000 Eigenvalues --- 0.22000 0.22004 0.22909 0.23069 0.23761 Eigenvalues --- 0.24096 0.24800 0.24978 0.24999 0.25024 Eigenvalues --- 0.26565 0.31899 0.31932 0.32049 0.33133 Eigenvalues --- 0.33153 0.33191 0.33225 0.33289 0.33303 Eigenvalues --- 0.33411 0.33501 0.33677 0.33835 0.34139 Eigenvalues --- 0.42863 0.45756 0.49866 0.50130 0.50174 Eigenvalues --- 0.50324 0.50507 0.51422 0.53259 0.54894 Eigenvalues --- 0.55665 0.55715 0.55908 0.56118 0.56465 Eigenvalues --- 0.56653 0.57070 0.59107 0.99431 1.15754 RFO step: Lambda=-2.62828626D-02 EMin= 1.48587146D-02 Quartic linear search produced a step of -0.44317. Iteration 1 RMS(Cart)= 0.26997078 RMS(Int)= 0.00975975 Iteration 2 RMS(Cart)= 0.03385229 RMS(Int)= 0.00234197 Iteration 3 RMS(Cart)= 0.00059800 RMS(Int)= 0.00233846 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00233846 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00233846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70145 -0.00069 -0.00402 0.00901 0.00499 2.70644 R2 2.06115 -0.00012 0.00308 -0.01027 -0.00718 2.05397 R3 2.07153 -0.00016 0.00209 -0.00805 -0.00596 2.06557 R4 2.07163 -0.00017 0.00209 -0.00813 -0.00604 2.06559 R5 2.56104 0.00206 0.00244 -0.00829 -0.00585 2.55519 R6 2.64470 -0.00126 -0.00365 0.01426 0.01063 2.65534 R7 2.65043 -0.00040 -0.00523 0.01774 0.01253 2.66295 R8 2.61886 0.00322 -0.00243 0.01273 0.01031 2.62917 R9 2.04704 0.00040 0.00254 -0.00867 -0.00613 2.04091 R10 2.65690 0.01146 0.00430 0.01274 0.01702 2.67392 R11 2.05487 0.00019 0.00179 -0.00709 -0.00530 2.04957 R12 2.65763 0.01342 0.00178 0.01600 0.01776 2.67539 R13 2.73471 0.03175 0.00209 0.03541 0.03750 2.77221 R14 2.60779 0.00853 0.00071 0.00979 0.01049 2.61828 R15 2.05121 -0.01628 -0.00251 -0.01202 -0.01453 2.03668 R16 2.05100 0.00077 0.00287 -0.00915 -0.00628 2.04472 R17 2.57123 0.03997 0.01023 0.01199 0.02221 2.59344 R18 2.06134 -0.00013 0.00036 -0.00317 -0.00280 2.05854 R19 2.75658 0.02229 -0.00218 0.03623 0.03405 2.79063 R20 2.05110 -0.00138 0.00194 -0.01220 -0.01026 2.04084 R21 2.82424 0.00777 -0.01311 0.05198 0.03886 2.86311 R22 2.32400 0.00239 0.00796 -0.00440 0.00355 2.32755 R23 2.64634 0.00553 -0.00010 0.01192 0.01184 2.65818 R24 2.64343 0.00687 0.00181 0.01263 0.01447 2.65790 R25 2.62113 0.00499 -0.00054 0.01136 0.01078 2.63192 R26 2.05088 -0.00002 0.00169 -0.00605 -0.00436 2.04652 R27 2.63317 0.00484 -0.00153 0.01466 0.01310 2.64627 R28 2.05390 -0.00016 0.00163 -0.00715 -0.00552 2.04838 R29 2.63023 0.00442 -0.00190 0.01431 0.01241 2.64263 R30 2.05345 -0.00001 0.00185 -0.00723 -0.00538 2.04806 R31 2.62743 0.00508 -0.00065 0.01242 0.01180 2.63924 R32 2.05332 -0.00007 0.00186 -0.00755 -0.00569 2.04763 R33 2.05220 -0.00126 0.00075 -0.00708 -0.00633 2.04587 A1 1.84494 0.00006 0.00282 -0.00937 -0.00655 1.83839 A2 1.94078 0.00010 0.00034 -0.00227 -0.00195 1.93883 A3 1.94048 0.00012 0.00022 -0.00174 -0.00154 1.93894 A4 1.91149 -0.00003 -0.00358 0.01721 0.01363 1.92512 A5 1.91171 -0.00006 -0.00333 0.01588 0.01254 1.92425 A6 1.91318 -0.00018 0.00329 -0.01830 -0.01505 1.89814 A7 2.07483 -0.00092 -0.00345 0.00660 0.00316 2.07798 A8 2.17665 0.00047 0.00174 -0.00439 -0.00268 2.17397 A9 2.02131 0.00336 0.00626 -0.01643 -0.01019 2.01112 A10 2.08523 -0.00383 -0.00800 0.02081 0.01284 2.09807 A11 2.08260 0.00024 0.00359 -0.01469 -0.01108 2.07152 A12 2.11478 -0.00031 0.00195 -0.00685 -0.00491 2.10987 A13 2.08580 0.00006 -0.00554 0.02153 0.01597 2.10178 A14 2.12971 0.01208 0.00832 -0.00356 0.00474 2.13444 A15 2.07368 -0.00640 -0.01016 0.02285 0.01270 2.08638 A16 2.07979 -0.00568 0.00185 -0.01930 -0.01745 2.06235 A17 2.05322 -0.01783 -0.01538 0.01599 0.00058 2.05380 A18 2.04962 -0.04748 -0.01776 -0.02569 -0.04342 2.00619 A19 2.18033 0.06531 0.03313 0.00970 0.04286 2.22319 A20 2.11041 0.00447 0.00628 -0.00912 -0.00287 2.10755 A21 2.07640 0.00193 0.01213 -0.04155 -0.02940 2.04700 A22 2.09636 -0.00640 -0.01841 0.05067 0.03227 2.12864 A23 2.10519 0.00486 0.00519 -0.00943 -0.00423 2.10096 A24 2.07027 -0.00290 0.00188 -0.01159 -0.00972 2.06056 A25 2.10772 -0.00197 -0.00707 0.02102 0.01395 2.12166 A26 2.32630 0.11508 0.06386 0.02039 0.08385 2.41014 A27 1.96606 -0.05740 -0.03292 -0.00335 -0.03667 1.92939 A28 1.99031 -0.05763 -0.03108 -0.01530 -0.04678 1.94353 A29 2.23995 0.10451 0.06888 -0.01418 0.05467 2.29462 A30 2.01675 -0.05292 -0.03191 -0.00746 -0.03940 1.97736 A31 2.02481 -0.05141 -0.03682 0.02221 -0.01464 2.01017 A32 2.04832 -0.01760 0.00971 -0.05980 -0.06407 1.98425 A33 2.14523 0.04729 0.00623 0.05259 0.04169 2.18692 A34 2.08710 -0.02935 -0.01490 -0.01690 -0.04432 2.04277 A35 2.05254 -0.00125 0.00012 -0.01176 -0.01174 2.04080 A36 2.15648 0.00273 0.00722 -0.00493 0.00221 2.15869 A37 2.07346 -0.00146 -0.00739 0.01734 0.01000 2.08346 A38 2.10792 0.00077 0.00366 -0.00854 -0.00488 2.10303 A39 2.06651 -0.00020 0.00706 -0.03156 -0.02454 2.04196 A40 2.10870 -0.00057 -0.01074 0.04027 0.02948 2.13818 A41 2.09371 0.00007 0.00147 -0.00350 -0.00205 2.09166 A42 2.09207 0.00015 -0.00111 0.00243 0.00133 2.09340 A43 2.09740 -0.00022 -0.00036 0.00106 0.00072 2.09812 A44 2.09068 0.00004 -0.00258 0.00748 0.00489 2.09558 A45 2.09652 0.00002 0.00122 -0.00344 -0.00222 2.09431 A46 2.09587 -0.00005 0.00138 -0.00410 -0.00272 2.09315 A47 2.09867 0.00014 0.00027 -0.00026 0.00006 2.09873 A48 2.09832 -0.00035 -0.00128 0.00468 0.00336 2.10167 A49 2.08602 0.00021 0.00105 -0.00461 -0.00361 2.08242 A50 2.10152 0.00046 0.00457 -0.01235 -0.00790 2.09362 A51 2.10197 0.00079 0.00696 -0.02421 -0.01752 2.08446 A52 2.07867 -0.00124 -0.01170 0.03836 0.02640 2.10507 D1 -3.13232 -0.00004 -0.00004 -0.00018 -0.00022 -3.13255 D2 -1.05931 0.00001 -0.00247 0.01364 0.01114 -1.04817 D3 1.07775 -0.00007 0.00215 -0.01268 -0.01051 1.06724 D4 -0.00447 0.00009 0.00024 -0.00113 -0.00087 -0.00534 D5 3.14006 -0.00011 -0.00058 0.00425 0.00365 -3.13947 D6 -3.13999 -0.00013 -0.00109 0.00891 0.00782 -3.13217 D7 -0.00149 -0.00001 -0.00048 0.00468 0.00422 0.00272 D8 -0.00143 0.00008 -0.00024 0.00329 0.00305 0.00162 D9 3.13706 0.00020 0.00038 -0.00094 -0.00055 3.13651 D10 -3.14072 0.00003 0.00044 -0.00387 -0.00343 3.13904 D11 0.00214 -0.00010 0.00053 -0.00667 -0.00615 -0.00401 D12 0.00364 -0.00016 -0.00034 0.00125 0.00091 0.00455 D13 -3.13669 -0.00029 -0.00026 -0.00156 -0.00181 -3.13850 D14 -0.00283 0.00013 0.00051 -0.00334 -0.00284 -0.00566 D15 3.13755 0.00015 0.00111 -0.00841 -0.00735 3.13020 D16 -3.14137 0.00002 -0.00010 0.00086 0.00079 -3.14059 D17 -0.00099 0.00003 0.00049 -0.00421 -0.00373 -0.00472 D18 0.00477 -0.00033 -0.00024 -0.00107 -0.00129 0.00347 D19 3.14119 0.00038 0.00025 0.00147 0.00166 -3.14034 D20 -3.13561 -0.00035 -0.00084 0.00399 0.00314 -3.13247 D21 0.00081 0.00037 -0.00035 0.00652 0.00609 0.00691 D22 -0.00250 0.00027 -0.00034 0.00569 0.00535 0.00285 D23 3.13510 0.00064 0.00023 0.00594 0.00617 3.14126 D24 -3.13850 -0.00011 -0.00072 0.00306 0.00229 -3.13621 D25 -0.00090 0.00026 -0.00015 0.00331 0.00310 0.00220 D26 3.10979 0.00092 -0.00656 0.07373 0.06725 -3.10614 D27 0.00572 0.00100 -0.00038 0.01127 0.01082 0.01654 D28 -0.03738 0.00138 -0.00618 0.07647 0.07036 0.03298 D29 -3.14146 0.00147 0.00000 0.01401 0.01393 -3.12753 D30 -0.00162 -0.00001 0.00065 -0.00582 -0.00519 -0.00681 D31 3.13868 0.00012 0.00057 -0.00298 -0.00239 3.13629 D32 -3.13918 -0.00041 0.00003 -0.00587 -0.00589 3.13812 D33 0.00113 -0.00027 -0.00005 -0.00303 -0.00310 -0.00197 D34 0.10220 0.00149 0.01269 -0.13026 -0.11743 -0.01523 D35 -3.10458 0.00216 0.01387 -0.11840 -0.10452 3.07409 D36 -3.07730 0.00147 0.00645 -0.06694 -0.06050 -3.13781 D37 -0.00090 0.00214 0.00763 -0.05508 -0.04759 -0.04849 D38 2.99830 0.00197 0.01711 -0.13044 -0.11642 2.88189 D39 -0.06631 -0.00178 -0.02653 0.23519 0.21186 0.14556 D40 -0.07785 0.00131 0.01579 -0.14140 -0.12881 -0.20666 D41 3.14073 -0.00244 -0.02785 0.22423 0.19947 -2.94299 D42 2.86950 -0.00390 -0.02671 0.22342 0.19054 3.06004 D43 -0.31330 -0.00362 -0.02818 0.24238 0.20792 -0.10538 D44 -0.34640 0.00325 0.01516 -0.12621 -0.10477 -0.45118 D45 2.75399 0.00352 0.01369 -0.10725 -0.08740 2.66659 D46 3.13328 0.00001 -0.00120 0.01201 0.01068 -3.13923 D47 -0.01985 0.00016 -0.00280 0.02942 0.02633 0.00649 D48 0.03086 -0.00036 -0.00017 -0.00552 -0.00575 0.02511 D49 -3.12226 -0.00021 -0.00177 0.01189 0.00990 -3.11236 D50 -3.12782 0.00028 0.00244 -0.01835 -0.01596 3.13941 D51 -0.03532 0.00049 -0.00169 0.02592 0.02378 -0.01154 D52 -0.02790 0.00057 0.00113 0.00018 0.00133 -0.02656 D53 3.06460 0.00078 -0.00300 0.04444 0.04107 3.10567 D54 -0.01366 0.00001 -0.00017 0.00154 0.00140 -0.01225 D55 3.13169 -0.00002 -0.00035 0.00265 0.00239 3.13409 D56 3.13975 -0.00015 0.00130 -0.01580 -0.01476 3.12498 D57 0.00191 -0.00018 0.00113 -0.01469 -0.01377 -0.01186 D58 -0.00691 0.00011 -0.00062 0.00827 0.00765 0.00074 D59 -3.13290 -0.00019 -0.00176 0.01259 0.01079 -3.12211 D60 3.13092 0.00013 -0.00045 0.00715 0.00666 3.13758 D61 0.00493 -0.00016 -0.00159 0.01147 0.00980 0.01473 D62 0.00977 0.00010 0.00158 -0.01363 -0.01211 -0.00234 D63 -3.11164 -0.00039 -0.00069 -0.00229 -0.00311 -3.11475 D64 3.13577 0.00039 0.00271 -0.01794 -0.01525 3.12052 D65 0.01436 -0.00009 0.00045 -0.00660 -0.00625 0.00811 D66 0.00789 -0.00042 -0.00179 0.00924 0.00748 0.01537 D67 -3.08526 -0.00069 0.00169 -0.03272 -0.03149 -3.11675 D68 3.12944 0.00005 0.00044 -0.00191 -0.00134 3.12810 D69 0.03629 -0.00021 0.00392 -0.04387 -0.04031 -0.00402 Item Value Threshold Converged? Maximum Force 0.115080 0.000450 NO RMS Force 0.018186 0.000300 NO Maximum Displacement 0.736425 0.001800 NO RMS Displacement 0.277327 0.001200 NO Predicted change in Energy=-1.116925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157832 -0.157345 -0.455738 2 8 0 0.005665 -0.017841 0.961490 3 6 0 1.110237 0.012643 1.740782 4 6 0 2.427063 -0.089985 1.261336 5 6 0 3.475302 -0.055395 2.175501 6 6 0 3.260575 0.085999 3.566925 7 6 0 1.922815 0.189686 4.018608 8 6 0 0.867202 0.149581 3.122069 9 1 0 -0.160267 0.222774 3.453305 10 1 0 1.766486 0.296844 5.079576 11 6 0 4.479880 0.104600 4.382407 12 6 0 4.819713 0.180800 5.709872 13 6 0 3.990889 0.299350 6.926319 14 6 0 4.742379 -0.002698 8.206761 15 6 0 4.046149 0.187711 9.414099 16 6 0 4.666616 -0.064801 10.635168 17 6 0 5.988638 -0.525728 10.662915 18 6 0 6.684291 -0.731066 9.467305 19 6 0 6.064709 -0.480739 8.240924 20 1 0 6.589942 -0.659474 7.311266 21 1 0 7.698906 -1.111152 9.481269 22 1 0 6.467846 -0.740277 11.611031 23 1 0 4.123950 0.091625 11.560376 24 1 0 3.021389 0.530449 9.341844 25 8 0 2.763130 0.208032 6.962745 26 1 0 5.882062 0.095332 5.884346 27 1 0 5.363466 0.019837 3.750951 28 1 0 4.496657 -0.144190 1.821560 29 1 0 2.625648 -0.199968 0.205462 30 1 0 -0.852728 -0.146206 -0.855768 31 1 0 0.739623 0.669083 -0.872029 32 1 0 0.654009 -1.098235 -0.707381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432184 0.000000 3 C 2.400140 1.352148 0.000000 4 C 2.846452 2.440959 1.405145 0.000000 5 C 4.235495 3.676087 2.405648 1.391294 0.000000 6 C 5.086064 4.170553 2.822079 2.457937 1.414977 7 C 4.822382 3.614485 2.424896 2.816919 2.422256 8 C 3.660344 2.332033 1.409175 2.439854 2.782120 9 H 3.940342 2.508898 2.142678 3.405411 3.863616 10 H 5.782193 4.489783 3.414524 3.894221 3.387886 11 C 6.492793 5.633495 4.282655 3.740723 2.430064 12 C 7.737068 6.764735 5.435270 5.058416 3.788800 13 C 8.330406 7.180655 5.938867 5.889751 4.791862 14 C 9.802085 8.656248 7.416304 7.321696 6.163145 15 C 10.613753 9.370931 8.217665 8.316616 7.265140 16 C 11.972714 10.738096 9.579349 9.637684 8.543142 17 C 12.560193 11.409275 10.182981 10.063020 8.864213 18 C 11.890778 10.837971 9.556272 9.266763 7.995282 19 C 10.517970 9.482428 8.187921 7.880343 6.608729 20 H 10.097055 9.169736 7.842780 7.365836 6.036719 21 H 12.510862 11.531172 10.226858 9.818473 8.504570 22 H 13.629490 12.477756 11.255784 11.129555 9.922379 23 H 12.656187 11.371396 10.271958 10.439475 9.408413 24 H 10.230623 8.923315 7.854730 8.126056 7.204563 25 O 7.871148 6.608305 5.480796 5.719075 4.847090 26 H 8.545602 7.666770 6.320306 5.774390 4.423883 27 H 6.695241 6.040575 4.704337 3.851325 2.460257 28 H 4.900169 4.574351 3.391011 2.144763 1.084585 29 H 2.555214 2.732958 2.167690 1.080001 2.150318 30 H 1.086913 2.013887 3.258917 3.904141 5.284760 31 H 1.093052 2.091017 2.719384 2.823984 4.158876 32 H 1.093065 2.091108 2.726847 2.834807 4.166319 6 7 8 9 10 6 C 0.000000 7 C 1.415758 0.000000 8 C 2.435195 1.385536 0.000000 9 H 3.425460 2.158679 1.082020 0.000000 10 H 2.136555 1.077763 2.159220 2.522424 0.000000 11 C 1.466990 2.584215 3.826476 4.733726 2.808114 12 C 2.651814 3.354470 4.724409 5.467546 3.119765 13 C 3.444474 3.569837 4.924649 5.412928 2.891095 14 C 4.871518 5.052482 6.394863 6.832432 4.327233 15 C 5.900586 5.798264 7.049595 7.295631 4.898659 16 C 7.208311 7.167431 8.421886 8.657983 6.277431 17 C 7.626900 7.822375 9.140542 9.505144 7.048182 18 C 6.870510 7.294363 8.653096 9.161112 6.670350 19 C 5.480020 5.952537 7.322161 7.884577 5.391982 20 H 5.065620 5.774491 7.138186 7.824804 5.400066 21 H 7.490756 8.055810 9.418124 9.994115 7.520038 22 H 8.699250 8.897585 10.208894 10.554991 8.114080 23 H 8.039944 7.857027 9.045153 9.170405 6.899313 24 H 5.796933 5.446084 6.593268 6.700187 4.449302 25 O 3.434229 3.061765 4.283544 4.567564 2.132490 26 H 3.498960 4.377844 5.725551 6.514288 4.198360 27 H 2.111964 3.455223 4.541885 5.535468 3.844508 28 H 2.151089 3.400464 3.866596 4.948151 4.273524 29 H 3.432834 3.896907 3.423582 4.299828 4.974130 30 H 6.044286 5.619253 4.343828 4.379926 6.502683 31 H 5.138045 5.054513 4.029762 4.440440 6.051001 32 H 5.144539 5.059998 4.033260 4.440655 6.055800 11 12 13 14 15 11 C 0.000000 12 C 1.372390 0.000000 13 C 2.597793 1.476736 0.000000 14 C 3.834853 2.504817 1.515091 0.000000 15 C 5.051034 3.784144 2.490896 1.406648 0.000000 16 C 6.257842 4.933792 3.787450 2.430382 1.392750 17 C 6.489872 5.137918 4.316701 2.803465 2.416982 18 C 5.604815 4.292604 3.843537 2.427038 2.794060 19 C 4.212179 2.897218 2.576325 1.406501 2.428528 20 H 3.689768 2.530659 2.796893 2.155634 3.407420 21 H 6.151307 4.917554 4.718759 3.405011 3.877395 22 H 7.544456 6.195837 5.400247 3.887198 3.398865 23 H 7.186800 5.892405 4.640619 3.411464 2.149835 24 H 5.186960 4.067856 2.613063 2.129429 1.082969 25 O 3.100978 2.408312 1.231688 2.347213 2.766891 26 H 2.054755 1.079968 2.168840 2.588841 3.979732 27 H 1.089333 2.039350 3.470600 4.498944 5.816765 28 H 2.572959 3.915221 5.148892 6.391493 7.613131 29 H 4.580154 5.937797 6.876272 8.278904 9.325616 30 H 7.479177 8.682808 9.177147 10.651537 11.383350 31 H 6.474355 7.759316 8.457048 9.944736 10.815233 32 H 6.479972 7.756942 8.447566 9.867973 10.751959 16 17 18 19 20 16 C 0.000000 17 C 1.400345 0.000000 18 C 2.424629 1.398421 0.000000 19 C 2.803582 2.423603 1.396623 0.000000 20 H 3.886019 3.407786 2.159289 1.082627 0.000000 21 H 3.408976 2.159636 1.083561 2.146271 2.478453 22 H 2.157082 1.083787 2.154645 3.404042 4.302257 23 H 1.083959 2.159542 3.407802 3.887533 4.969930 24 H 2.175725 3.415450 3.876081 3.390622 4.274779 25 O 4.145406 4.963221 4.746601 3.606739 3.939356 26 H 4.906451 4.819938 3.763522 2.432833 1.762648 27 H 6.919914 6.961590 5.914823 4.571890 3.826428 28 H 8.815604 8.974471 7.974182 6.616667 5.897816 29 H 10.628386 10.989729 10.126025 8.744977 8.149799 30 H 12.747996 13.402551 12.795098 11.432963 11.061520 31 H 12.180946 12.729284 12.008385 10.617181 10.146804 32 H 12.075695 12.572575 11.833145 10.475167 9.986316 21 22 23 24 25 21 H 0.000000 22 H 2.487759 0.000000 23 H 4.306933 2.487664 0.000000 24 H 4.959179 4.317639 2.515967 0.000000 25 O 5.696060 6.019200 4.796206 2.414698 0.000000 26 H 4.206470 5.816899 5.942078 4.508556 3.302027 27 H 6.290467 7.973599 7.907508 6.083103 4.136760 28 H 8.358263 10.003731 9.748798 7.693259 5.436998 29 H 10.611730 12.047465 11.457051 9.174073 6.770985 30 H 13.450498 14.469443 13.378510 10.929682 8.621430 31 H 12.601256 13.806724 12.897745 10.466561 8.104988 32 H 12.387063 13.626154 12.804457 10.451987 8.061361 26 27 28 29 30 26 H 0.000000 27 H 2.196819 0.000000 28 H 4.299180 2.121511 0.000000 29 H 6.552950 4.484914 2.472966 0.000000 30 H 9.531257 7.738895 5.981974 3.637059 0.000000 31 H 8.510139 6.570646 4.693841 2.339515 1.789006 32 H 8.497529 6.580713 4.698051 2.351068 1.788473 31 32 31 H 0.000000 32 H 1.777035 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.555901 -0.193985 0.291058 2 8 0 5.368338 -0.990801 0.214063 3 6 0 4.171644 -0.375081 0.083222 4 6 0 3.994280 1.017443 0.021191 5 6 0 2.703460 1.521454 -0.103136 6 6 0 1.567457 0.680986 -0.175739 7 6 0 1.779097 -0.717468 -0.113260 8 6 0 3.057475 -1.235393 0.017930 9 1 0 3.233816 -2.301586 0.071826 10 1 0 0.909493 -1.351722 -0.168805 11 6 0 0.285904 1.382807 -0.306624 12 6 0 -1.048007 1.068372 -0.379213 13 6 0 -1.748535 -0.231555 -0.365140 14 6 0 -3.237674 -0.117822 -0.110130 15 6 0 -3.988922 -1.304842 -0.182703 16 6 0 -5.364243 -1.285336 0.036076 17 6 0 -6.003644 -0.078436 0.345145 18 6 0 -5.262921 1.104440 0.432976 19 6 0 -3.883332 1.088389 0.216100 20 1 0 -3.300675 1.996502 0.305108 21 1 0 -5.747756 2.037073 0.696104 22 1 0 -7.070804 -0.063428 0.533664 23 1 0 -5.935518 -2.204239 -0.028944 24 1 0 -3.448512 -2.215545 -0.409417 25 8 0 -1.222500 -1.321105 -0.134435 26 1 0 -1.690315 1.936059 -0.409046 27 1 0 0.441983 2.460315 -0.342146 28 1 0 2.549730 2.594401 -0.141556 29 1 0 4.839991 1.686987 0.074923 30 1 0 7.373373 -0.904538 0.381792 31 1 0 6.680298 0.414374 -0.608491 32 1 0 6.530552 0.466747 1.161449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7805890 0.1376419 0.1287611 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1124.6742053830 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999939 -0.011014 0.000184 0.000216 Ang= -1.26 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999688 0.024925 -0.001015 0.001376 Ang= 2.86 deg. 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. Inv3: Mode=1 IEnd= 19233072. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1046. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 2503 989. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2486 207. Error on total polarization charges = 0.01031 SCF Done: E(RB3LYP) = -768.552518179 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002332214 0.000352896 0.004411809 2 8 -0.002520813 0.000095043 -0.003463974 3 6 0.000892004 -0.000704289 0.000841793 4 6 -0.001659505 0.000248112 0.005226372 5 6 -0.003302526 0.000415017 0.002294273 6 6 0.007414605 0.001250364 0.000257375 7 6 0.004108359 -0.000022289 -0.001835978 8 6 0.005621360 -0.000017186 -0.000420030 9 1 -0.002124678 0.000317254 0.001546352 10 1 -0.003775259 0.000428182 0.003811976 11 6 -0.001978759 0.000465307 0.004386692 12 6 -0.013688575 0.012915992 -0.012133435 13 6 0.018047921 -0.054098117 -0.001873267 14 6 -0.000634519 0.014271098 0.003680832 15 6 0.005339679 -0.001023929 -0.002486609 16 6 -0.000214880 -0.000659501 -0.002322913 17 6 -0.000819204 0.000058470 -0.002524801 18 6 -0.003223630 -0.002331659 -0.001243176 19 6 -0.003551988 0.004540397 0.004292969 20 1 0.004079200 -0.002015385 0.004541893 21 1 0.001968451 -0.000381576 0.000922721 22 1 0.001156445 0.000499874 0.001675198 23 1 -0.000590391 0.000026653 0.001790345 24 1 -0.001365103 0.001004238 0.003231733 25 8 -0.011383257 0.020357647 -0.004797571 26 1 -0.000107969 0.006426421 -0.001326535 27 1 0.000143458 -0.002099732 -0.000833598 28 1 0.000679118 0.000079067 -0.002605791 29 1 0.001365326 -0.000257984 -0.002045957 30 1 -0.001414100 -0.000064237 -0.001797170 31 1 -0.000357331 0.002298255 -0.000872359 32 1 -0.000435654 -0.002374402 -0.000329169 ------------------------------------------------------------------- Cartesian Forces: Max 0.054098117 RMS 0.007264234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031539650 RMS 0.004963099 Search for a local minimum. Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 4 DE= 3.22D-03 DEPred=-1.12D-02 R=-2.88D-01 Trust test=-2.88D-01 RLast= 7.14D-01 DXMaxT set to 1.53D-01 ITU= -1 -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57593. Iteration 1 RMS(Cart)= 0.14394791 RMS(Int)= 0.00360540 Iteration 2 RMS(Cart)= 0.00941708 RMS(Int)= 0.00090584 Iteration 3 RMS(Cart)= 0.00001986 RMS(Int)= 0.00090580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70644 -0.00141 -0.00810 0.00000 -0.00810 2.69834 R2 2.05397 0.00198 0.00815 0.00000 0.00815 2.06211 R3 2.06557 0.00188 0.00615 0.00000 0.00615 2.07172 R4 2.06559 0.00192 0.00620 0.00000 0.00620 2.07179 R5 2.55519 0.00313 0.00654 0.00000 0.00654 2.56173 R6 2.65534 -0.00112 -0.01086 0.00000 -0.01086 2.64448 R7 2.66295 -0.00086 -0.01402 0.00000 -0.01402 2.64894 R8 2.62917 -0.00112 -0.00909 0.00000 -0.00909 2.62008 R9 2.04091 0.00228 0.00683 0.00000 0.00683 2.04774 R10 2.67392 -0.00149 -0.00422 0.00000 -0.00422 2.66970 R11 2.04957 0.00148 0.00538 0.00000 0.00538 2.05495 R12 2.67539 -0.00048 -0.00792 0.00000 -0.00792 2.66747 R13 2.77221 -0.00848 -0.01888 0.00000 -0.01888 2.75333 R14 2.61828 -0.00218 -0.00512 0.00000 -0.00512 2.61316 R15 2.03668 0.00434 0.00511 0.00000 0.00511 2.04179 R16 2.04472 0.00251 0.00735 0.00000 0.00735 2.05207 R17 2.59344 -0.00955 0.00050 0.00000 0.00050 2.59394 R18 2.05854 0.00076 0.00209 0.00000 0.00209 2.06063 R19 2.79063 -0.00251 -0.02245 0.00000 -0.02245 2.76818 R20 2.04084 -0.00083 0.00843 0.00000 0.00843 2.04927 R21 2.86311 0.00804 -0.03943 0.00000 -0.03943 2.82368 R22 2.32755 0.00970 0.00829 0.00000 0.00829 2.33585 R23 2.65818 0.00094 -0.00694 0.00000 -0.00695 2.65123 R24 2.65790 0.00263 -0.00598 0.00000 -0.00600 2.65190 R25 2.63192 -0.00121 -0.00692 0.00000 -0.00691 2.62501 R26 2.04652 0.00139 0.00471 0.00000 0.00471 2.05122 R27 2.64627 -0.00294 -0.00953 0.00000 -0.00951 2.63675 R28 2.04838 0.00183 0.00530 0.00000 0.00530 2.05369 R29 2.64263 -0.00325 -0.00961 0.00000 -0.00960 2.63303 R30 2.04806 0.00188 0.00550 0.00000 0.00550 2.05356 R31 2.63924 -0.00056 -0.00764 0.00000 -0.00765 2.63159 R32 2.04763 0.00199 0.00570 0.00000 0.00570 2.05333 R33 2.04587 -0.00159 0.00462 0.00000 0.00462 2.05049 A1 1.83839 0.00113 0.00744 0.00000 0.00744 1.84584 A2 1.93883 0.00001 0.00156 0.00000 0.00157 1.94040 A3 1.93894 -0.00016 0.00117 0.00000 0.00118 1.94013 A4 1.92512 -0.00131 -0.01250 0.00000 -0.01250 1.91262 A5 1.92425 -0.00117 -0.01155 0.00000 -0.01155 1.91269 A6 1.89814 0.00141 0.01294 0.00000 0.01295 1.91109 A7 2.07798 -0.00136 -0.00630 0.00000 -0.00630 2.07169 A8 2.17397 0.00006 0.00380 0.00000 0.00380 2.17777 A9 2.01112 0.00206 0.01401 0.00000 0.01401 2.02513 A10 2.09807 -0.00212 -0.01779 0.00000 -0.01779 2.08028 A11 2.07152 0.00179 0.01105 0.00000 0.01105 2.08257 A12 2.10987 0.00009 0.00537 0.00000 0.00536 2.11523 A13 2.10178 -0.00188 -0.01640 0.00000 -0.01640 2.08537 A14 2.13444 -0.00063 0.00808 0.00000 0.00808 2.14252 A15 2.08638 -0.00196 -0.02052 0.00000 -0.02052 2.06587 A16 2.06235 0.00259 0.01245 0.00000 0.01245 2.07479 A17 2.05380 -0.00040 -0.02031 0.00000 -0.02032 2.03348 A18 2.00619 0.00866 0.00193 0.00000 0.00194 2.00813 A19 2.22319 -0.00826 0.01838 0.00000 0.01838 2.24157 A20 2.10755 0.00017 0.00981 0.00000 0.00981 2.11736 A21 2.04700 0.00315 0.03270 0.00000 0.03270 2.07970 A22 2.12864 -0.00332 -0.04251 0.00000 -0.04251 2.08612 A23 2.10096 0.00118 0.00918 0.00000 0.00918 2.11015 A24 2.06056 0.00026 0.00804 0.00000 0.00804 2.06860 A25 2.12166 -0.00144 -0.01722 0.00000 -0.01722 2.10444 A26 2.41014 -0.01268 0.03470 0.00000 0.03483 2.44497 A27 1.92939 0.00567 -0.02167 0.00000 -0.02154 1.90785 A28 1.94353 0.00701 -0.01345 0.00000 -0.01332 1.93021 A29 2.29462 -0.00912 0.05803 0.00000 0.05803 2.35265 A30 1.97736 0.00379 -0.01878 0.00000 -0.01878 1.95858 A31 2.01017 0.00543 -0.03942 0.00000 -0.03942 1.97075 A32 1.98425 0.03154 0.04952 0.00000 0.05584 2.04009 A33 2.18692 -0.01734 -0.01592 0.00000 -0.00941 2.17751 A34 2.04277 -0.00519 0.00617 0.00000 0.01241 2.05518 A35 2.04080 -0.00668 0.00691 0.00000 0.00695 2.04776 A36 2.15869 0.01332 0.00811 0.00000 0.00814 2.16683 A37 2.08346 -0.00665 -0.01536 0.00000 -0.01539 2.06807 A38 2.10303 0.00377 0.00757 0.00000 0.00757 2.11060 A39 2.04196 0.00151 0.02331 0.00000 0.02333 2.06530 A40 2.13818 -0.00527 -0.03094 0.00000 -0.03092 2.10726 A41 2.09166 0.00046 0.00309 0.00000 0.00311 2.09477 A42 2.09340 0.00023 -0.00221 0.00000 -0.00222 2.09118 A43 2.09812 -0.00069 -0.00088 0.00000 -0.00088 2.09723 A44 2.09558 -0.00119 -0.00617 0.00000 -0.00616 2.08942 A45 2.09431 0.00061 0.00286 0.00000 0.00285 2.09716 A46 2.09315 0.00058 0.00336 0.00000 0.00335 2.09650 A47 2.09873 0.00115 0.00031 0.00000 0.00030 2.09903 A48 2.10167 -0.00148 -0.00360 0.00000 -0.00359 2.09809 A49 2.08242 0.00035 0.00344 0.00000 0.00346 2.08587 A50 2.09362 0.00249 0.01048 0.00000 0.01052 2.10414 A51 2.08446 0.00511 0.01913 0.00000 0.01924 2.10370 A52 2.10507 -0.00761 -0.03041 0.00000 -0.03032 2.07475 D1 -3.13255 -0.00004 0.00007 0.00000 0.00007 -3.13247 D2 -1.04817 -0.00092 -0.00963 0.00000 -0.00962 -1.05778 D3 1.06724 0.00077 0.00885 0.00000 0.00883 1.07608 D4 -0.00534 0.00004 0.00082 0.00000 0.00080 -0.00454 D5 -3.13947 -0.00020 -0.00286 0.00000 -0.00284 3.14087 D6 -3.13217 -0.00028 -0.00593 0.00000 -0.00594 -3.13811 D7 0.00272 -0.00012 -0.00305 0.00000 -0.00307 -0.00035 D8 0.00162 -0.00001 -0.00206 0.00000 -0.00206 -0.00044 D9 3.13651 0.00016 0.00081 0.00000 0.00081 3.13732 D10 3.13904 0.00012 0.00255 0.00000 0.00254 3.14157 D11 -0.00401 0.00013 0.00422 0.00000 0.00420 0.00019 D12 0.00455 -0.00012 -0.00097 0.00000 -0.00098 0.00357 D13 -3.13850 -0.00011 0.00071 0.00000 0.00068 -3.13781 D14 -0.00566 0.00017 0.00230 0.00000 0.00229 -0.00337 D15 3.13020 0.00022 0.00568 0.00000 0.00569 3.13589 D16 -3.14059 -0.00001 -0.00059 0.00000 -0.00061 -3.14120 D17 -0.00472 0.00004 0.00279 0.00000 0.00279 -0.00194 D18 0.00347 -0.00018 0.00043 0.00000 0.00043 0.00390 D19 -3.14034 -0.00014 -0.00063 0.00000 -0.00065 -3.14099 D20 -3.13247 -0.00022 -0.00290 0.00000 -0.00289 -3.13535 D21 0.00691 -0.00018 -0.00397 0.00000 -0.00397 0.00294 D22 0.00285 0.00004 -0.00353 0.00000 -0.00354 -0.00069 D23 3.14126 0.00004 -0.00326 0.00000 -0.00327 3.13799 D24 -3.13621 -0.00003 -0.00225 0.00000 -0.00225 -3.13846 D25 0.00220 -0.00004 -0.00198 0.00000 -0.00199 0.00021 D26 -3.10614 0.00011 -0.04726 0.00000 -0.04728 3.12977 D27 0.01654 0.00003 -0.00672 0.00000 -0.00670 0.00984 D28 0.03298 0.00017 -0.04856 0.00000 -0.04858 -0.01560 D29 -3.12753 0.00010 -0.00802 0.00000 -0.00800 -3.13553 D30 -0.00681 0.00010 0.00383 0.00000 0.00382 -0.00299 D31 3.13629 0.00009 0.00212 0.00000 0.00210 3.13839 D32 3.13812 0.00009 0.00343 0.00000 0.00342 3.14153 D33 -0.00197 0.00008 0.00172 0.00000 0.00170 -0.00028 D34 -0.01523 0.00061 0.08413 0.00000 0.08411 0.06887 D35 3.07409 0.00331 0.07821 0.00000 0.07820 -3.13090 D36 -3.13781 0.00069 0.04323 0.00000 0.04325 -3.09456 D37 -0.04849 0.00340 0.03732 0.00000 0.03734 -0.01115 D38 2.88189 0.01278 0.08928 0.00000 0.08976 2.97164 D39 0.14556 -0.01252 -0.15649 0.00000 -0.15698 -0.01142 D40 -0.20666 0.01008 0.09470 0.00000 0.09518 -0.11147 D41 -2.94299 -0.01522 -0.15107 0.00000 -0.15155 -3.09454 D42 3.06004 -0.00986 -0.14445 0.00000 -0.14353 2.91651 D43 -0.10538 -0.01031 -0.15637 0.00000 -0.15535 -0.26073 D44 -0.45118 0.00926 0.08004 0.00000 0.07902 -0.37216 D45 2.66659 0.00881 0.06812 0.00000 0.06720 2.73378 D46 -3.13923 -0.00065 -0.00771 0.00000 -0.00768 3.13628 D47 0.00649 -0.00066 -0.01880 0.00000 -0.01868 -0.01220 D48 0.02511 -0.00050 0.00309 0.00000 0.00314 0.02825 D49 -3.11236 -0.00051 -0.00800 0.00000 -0.00787 -3.12022 D50 3.13941 0.00140 0.01236 0.00000 0.01235 -3.13143 D51 -0.01154 0.00033 -0.01589 0.00000 -0.01564 -0.02719 D52 -0.02656 0.00094 0.00071 0.00000 0.00069 -0.02587 D53 3.10567 -0.00013 -0.02755 0.00000 -0.02730 3.07837 D54 -0.01225 0.00001 -0.00103 0.00000 -0.00108 -0.01333 D55 3.13409 -0.00007 -0.00183 0.00000 -0.00188 3.13220 D56 3.12498 0.00004 0.01020 0.00000 0.01033 3.13531 D57 -0.01186 -0.00005 0.00940 0.00000 0.00952 -0.00234 D58 0.00074 -0.00010 -0.00522 0.00000 -0.00522 -0.00447 D59 -3.12211 -0.00040 -0.00850 0.00000 -0.00847 -3.13057 D60 3.13758 -0.00001 -0.00442 0.00000 -0.00441 3.13317 D61 0.01473 -0.00031 -0.00771 0.00000 -0.00766 0.00706 D62 -0.00234 0.00053 0.00903 0.00000 0.00909 0.00674 D63 -3.11475 -0.00018 0.00090 0.00000 0.00099 -3.11376 D64 3.12052 0.00082 0.01231 0.00000 0.01233 3.13285 D65 0.00811 0.00012 0.00418 0.00000 0.00424 0.01235 D66 0.01537 -0.00088 -0.00663 0.00000 -0.00665 0.00871 D67 -3.11675 0.00014 0.02033 0.00000 0.02061 -3.09614 D68 3.12810 -0.00021 0.00134 0.00000 0.00127 3.12937 D69 -0.00402 0.00080 0.02831 0.00000 0.02853 0.02451 Item Value Threshold Converged? Maximum Force 0.031540 0.000450 NO RMS Force 0.004963 0.000300 NO Maximum Displacement 0.462521 0.001800 NO RMS Displacement 0.143546 0.001200 NO Predicted change in Energy=-3.668808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217705 -0.042907 -0.571491 2 8 0 -0.001555 0.014679 0.838299 3 6 0 1.072935 0.012746 1.664825 4 6 0 2.405435 -0.047344 1.241567 5 6 0 3.419042 -0.046758 2.187579 6 6 0 3.168357 0.016359 3.576472 7 6 0 1.814104 0.075263 3.970236 8 6 0 0.793510 0.071673 3.037186 9 1 0 -0.244384 0.114389 3.353648 10 1 0 1.573368 0.121301 5.022536 11 6 0 4.356959 0.007442 4.419084 12 6 0 4.707826 0.057354 5.745199 13 6 0 3.967033 0.078461 7.008759 14 6 0 4.763514 -0.088512 8.261937 15 6 0 4.123380 0.203682 9.475682 16 6 0 4.791570 0.068241 10.685954 17 6 0 6.113095 -0.378968 10.707547 18 6 0 6.755484 -0.693285 9.511748 19 6 0 6.086553 -0.554960 8.298213 20 1 0 6.593524 -0.846538 7.384242 21 1 0 7.775789 -1.066835 9.520969 22 1 0 6.634623 -0.495521 11.653771 23 1 0 4.280974 0.307957 11.614869 24 1 0 3.093422 0.545027 9.445770 25 8 0 2.734698 0.062704 7.103584 26 1 0 5.782679 0.029766 5.886304 27 1 0 5.245542 -0.038351 3.788706 28 1 0 4.448636 -0.099337 1.841630 29 1 0 2.658262 -0.097796 0.189065 30 1 0 -0.773747 -0.020398 -1.026775 31 1 0 0.800480 0.818931 -0.917182 32 1 0 0.731265 -0.969219 -0.854635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427900 0.000000 3 C 2.394916 1.355609 0.000000 4 C 2.841365 2.441325 1.399398 0.000000 5 C 4.226232 3.677609 2.404378 1.386485 0.000000 6 C 5.090722 4.188787 2.836406 2.457212 1.412746 7 C 4.815572 3.620679 2.422428 2.794699 2.401787 8 C 3.656122 2.338906 1.401758 2.415929 2.762114 9 H 3.955375 2.529010 2.144245 3.392431 3.847906 10 H 5.758292 4.472090 3.396534 3.875114 3.386996 11 C 6.483964 5.640808 4.286115 3.729352 2.421207 12 C 7.750600 6.801305 5.464785 5.059117 3.785296 13 C 8.457682 7.336779 6.077644 5.976196 4.853839 14 C 9.934581 8.821957 7.559928 7.405932 6.221509 15 C 10.782429 9.573672 8.387560 8.415165 7.326340 16 C 12.151653 10.952316 9.757669 9.741841 8.609265 17 C 12.731270 11.616624 10.359897 10.171603 8.941932 18 C 12.034835 11.017600 9.714116 9.366754 8.074237 19 C 10.647874 9.645717 8.334296 7.975247 6.686833 20 H 10.226953 9.331994 7.995436 7.477383 6.141847 21 H 12.650328 11.706644 10.383292 9.921118 8.590717 22 H 13.814439 12.699354 11.444202 11.247261 10.007504 23 H 12.850706 11.600023 10.458587 10.547478 9.473255 24 H 10.438435 9.162352 8.056600 8.254283 7.289553 25 O 8.077944 6.836899 5.687183 5.872289 4.964616 26 H 8.525100 7.677235 6.324782 5.743284 4.390126 27 H 6.655109 6.019945 4.682321 3.814998 2.428947 28 H 4.871048 4.563318 3.382186 2.130130 1.087432 29 H 2.556907 2.740215 2.168721 1.083617 2.139030 30 H 1.091223 2.018914 3.264359 3.905547 5.283204 31 H 1.096308 2.090884 2.718625 2.826040 4.152809 32 H 1.096343 2.090719 2.725559 2.836681 4.162949 6 7 8 9 10 6 C 0.000000 7 C 1.411567 0.000000 8 C 2.435936 1.382826 0.000000 9 H 3.421412 2.149206 1.085909 0.000000 10 H 2.155483 1.080467 2.133602 2.467682 0.000000 11 C 1.457000 2.583055 3.822556 4.724293 2.850526 12 C 2.659891 3.394767 4.759769 5.499741 3.217322 13 C 3.524533 3.723941 5.083767 5.576483 3.110715 14 C 4.950667 5.210042 6.563887 7.015092 4.551348 15 C 5.978949 5.971531 7.249806 7.520946 5.132237 16 C 7.292616 7.346171 8.630652 8.895262 6.514135 17 C 7.725283 8.004936 9.345346 9.733487 7.292375 18 C 6.971268 7.464333 8.834605 9.358028 6.904412 19 C 5.580063 6.114113 7.489150 8.060863 5.617493 20 H 5.193792 5.945419 7.306173 7.995377 5.631726 21 H 7.598604 8.225370 9.596242 10.185986 7.753554 22 H 8.804531 9.088449 10.425250 10.797442 8.364810 23 H 8.120270 8.036169 9.262553 9.421470 7.129153 24 H 5.893536 5.642589 6.825218 6.959910 4.696286 25 O 3.553973 3.265811 4.505983 4.789532 2.383880 26 H 3.488579 4.407150 5.745523 6.538118 4.297996 27 H 2.088716 3.438114 4.516357 5.509255 3.877202 28 H 2.159207 3.391490 3.849486 4.935212 4.293485 29 H 3.427500 3.878119 3.408491 4.299415 4.958573 30 H 6.060645 5.628165 4.356668 4.414352 6.490238 31 H 5.142362 5.046516 4.024359 4.452877 6.030281 32 H 5.152231 5.053994 4.029094 4.453734 6.036515 11 12 13 14 15 11 C 0.000000 12 C 1.372654 0.000000 13 C 2.619829 1.464856 0.000000 14 C 3.865490 2.521577 1.494228 0.000000 15 C 5.065792 3.778822 2.475042 1.402970 0.000000 16 C 6.282217 4.941477 3.768519 2.429242 1.389094 17 C 6.540496 5.175911 4.300681 2.808334 2.411625 18 C 5.672669 4.352386 3.825704 2.428111 2.780975 19 C 4.284324 2.965417 2.560523 1.403325 2.411642 20 H 3.810993 2.656942 2.809816 2.166538 3.402748 21 H 6.234717 4.993260 4.704203 3.408237 3.867345 22 H 7.601409 6.239346 5.387172 3.895028 3.396954 23 H 7.202459 5.890504 4.622497 3.410599 2.147518 24 H 5.210863 4.066737 2.630571 2.142905 1.085461 25 O 3.137088 2.395511 1.236078 2.341098 2.752301 26 H 2.045950 1.084426 2.135145 2.587725 3.958175 27 H 1.090438 2.031296 3.466551 4.499407 5.801683 28 H 2.581293 3.915300 5.192569 6.428032 7.646983 29 H 4.559573 5.924138 6.946379 8.342867 9.406312 30 H 7.482132 8.712825 9.330304 10.814161 11.590240 31 H 6.463961 7.761099 8.567140 10.039189 10.928486 32 H 6.473919 7.773332 8.567426 10.007325 10.936068 16 17 18 19 20 16 C 0.000000 17 C 1.395310 0.000000 18 C 2.411564 1.393339 0.000000 19 C 2.786875 2.415899 1.392578 0.000000 20 H 3.871067 3.390249 2.139159 1.085071 0.000000 21 H 3.398699 2.155385 1.086576 2.147247 2.451914 22 H 2.156696 1.086699 2.154525 3.400542 4.284131 23 H 1.086764 2.156796 3.398354 3.873623 4.957717 24 H 2.156175 3.400628 3.866326 3.389055 4.293840 25 O 4.130875 4.959555 4.747367 3.611589 3.974421 26 H 4.901063 4.849806 3.822696 2.500310 1.915515 27 H 6.912994 6.981334 5.955005 4.616258 3.924041 28 H 8.852556 9.025137 8.031502 6.676662 5.989941 29 H 10.712762 11.074899 10.200699 8.815921 8.235136 30 H 12.967985 13.610712 12.969294 11.588998 11.211797 31 H 12.293295 12.837178 12.104192 10.712312 10.258985 32 H 12.277931 12.767010 11.992884 10.612508 10.112379 21 22 23 24 25 21 H 0.000000 22 H 2.485459 0.000000 23 H 4.299792 2.487319 0.000000 24 H 4.952608 4.300943 2.484245 0.000000 25 O 5.703701 6.018740 4.775229 2.418089 0.000000 26 H 4.287868 5.853666 5.928657 4.490812 3.282231 27 H 6.349706 7.999862 7.892982 6.080652 4.159683 28 H 8.424858 10.060497 9.783159 7.750790 5.536424 29 H 10.687027 12.141215 11.547590 9.289197 6.916804 30 H 13.617801 14.693738 13.618708 11.178054 8.855441 31 H 12.695119 13.920986 13.016422 10.617126 8.285274 32 H 12.541451 13.839589 13.027668 10.675723 8.271146 26 27 28 29 30 26 H 0.000000 27 H 2.166350 0.000000 28 H 4.260953 2.104728 0.000000 29 H 6.498983 4.433392 2.436476 0.000000 30 H 9.527848 7.708503 5.958797 3.641832 0.000000 31 H 8.469504 6.529846 4.665115 2.348515 1.787365 32 H 8.482630 6.542616 4.673905 2.358390 1.787443 31 32 31 H 0.000000 32 H 1.790581 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.637321 -0.084126 0.144128 2 8 0 5.486050 -0.928486 0.167168 3 6 0 4.259598 -0.359848 0.066466 4 6 0 4.024455 1.014248 -0.055529 5 6 0 2.719731 1.474386 -0.146678 6 6 0 1.601548 0.611200 -0.125998 7 6 0 1.872833 -0.768423 -0.001229 8 6 0 3.169163 -1.240249 0.094253 9 1 0 3.363967 -2.303983 0.192834 10 1 0 1.048849 -1.466917 0.022525 11 6 0 0.308402 1.273841 -0.233363 12 6 0 -1.029635 0.970602 -0.276750 13 6 0 -1.813096 -0.261441 -0.158170 14 6 0 -3.295429 -0.111369 -0.044659 15 6 0 -4.074239 -1.266655 -0.209254 16 6 0 -5.458968 -1.213952 -0.112663 17 6 0 -6.093672 -0.003291 0.167230 18 6 0 -5.332370 1.148609 0.354154 19 6 0 -3.944333 1.096375 0.254673 20 1 0 -3.370992 1.997418 0.446460 21 1 0 -5.816454 2.090334 0.598007 22 1 0 -7.176141 0.038499 0.253429 23 1 0 -6.045166 -2.118391 -0.252016 24 1 0 -3.568113 -2.203315 -0.420750 25 8 0 -1.333698 -1.387646 0.014255 26 1 0 -1.647674 1.855929 -0.377767 27 1 0 0.460869 2.349915 -0.322098 28 1 0 2.554699 2.545541 -0.235552 29 1 0 4.842980 1.724043 -0.076418 30 1 0 7.496303 -0.751868 0.228026 31 1 0 6.698324 0.476788 -0.795844 32 1 0 6.631879 0.615611 0.988111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8854153 0.1331718 0.1249659 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.6695058990 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003063 0.000076 0.000221 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999968 0.007957 -0.000097 0.000015 Ang= 0.91 deg. 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. Inv3: Mode=1 IEnd= 19446348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2516 202. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1731 621. Error on total polarization charges = 0.01032 SCF Done: E(RB3LYP) = -768.558840995 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000360115 -0.000037662 -0.000715442 2 8 -0.000420684 0.000231360 0.000858744 3 6 -0.001503573 -0.000397845 -0.002788398 4 6 0.000846648 -0.000270585 -0.003643758 5 6 0.002426757 -0.000107009 0.000190523 6 6 0.001773640 -0.000876716 -0.000816720 7 6 0.000677950 0.000195944 0.005597262 8 6 -0.002941925 0.000353928 0.003947396 9 1 0.000034599 0.000089262 -0.000061532 10 1 0.000372834 0.000181224 0.003883976 11 6 0.003488121 0.002639594 0.005702297 12 6 0.001444937 0.001917388 -0.008113931 13 6 -0.004879951 -0.020710854 -0.006564829 14 6 0.003507858 0.004571922 0.004825257 15 6 -0.002117607 0.002018960 0.000432374 16 6 -0.002082076 0.000583418 0.002558700 17 6 0.001588361 -0.000572598 0.002573138 18 6 0.002362858 -0.002774595 -0.000003591 19 6 0.001154864 0.000174107 -0.002156402 20 1 0.000748057 0.000606692 0.001321391 21 1 -0.000013711 0.000234282 0.000166919 22 1 0.000152314 0.000473480 -0.000111487 23 1 0.000196051 -0.000015977 0.000004960 24 1 0.000447337 0.000008103 0.000209628 25 8 -0.007013049 0.008888646 -0.006527186 26 1 -0.000447738 0.002761221 -0.001280164 27 1 0.000285660 -0.000388227 0.000491315 28 1 -0.000407427 0.000178012 -0.000159758 29 1 -0.000022351 0.000037150 0.000016060 30 1 0.000517267 -0.000031132 0.000233565 31 1 -0.000318119 -0.000139636 -0.000045531 32 1 -0.000218017 0.000178140 -0.000024777 ------------------------------------------------------------------- Cartesian Forces: Max 0.020710854 RMS 0.003254743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028460688 RMS 0.004937030 Search for a local minimum. Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 4 7 ITU= 0 -1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02305 0.02527 0.02550 Eigenvalues --- 0.02658 0.02689 0.02698 0.02745 0.02766 Eigenvalues --- 0.02774 0.02783 0.02791 0.02807 0.02809 Eigenvalues --- 0.02811 0.02812 0.02822 0.02824 0.02831 Eigenvalues --- 0.02835 0.02836 0.02854 0.02866 0.02872 Eigenvalues --- 0.02879 0.04718 0.10123 0.10703 0.14832 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16054 0.16127 0.16440 0.21344 0.22000 Eigenvalues --- 0.22002 0.22004 0.22938 0.23035 0.23713 Eigenvalues --- 0.24094 0.24885 0.24999 0.25007 0.25393 Eigenvalues --- 0.28420 0.31914 0.31955 0.32064 0.33148 Eigenvalues --- 0.33171 0.33203 0.33233 0.33295 0.33305 Eigenvalues --- 0.33394 0.33527 0.33683 0.33847 0.34626 Eigenvalues --- 0.42928 0.47135 0.49877 0.50103 0.50178 Eigenvalues --- 0.50441 0.50884 0.51276 0.52981 0.55042 Eigenvalues --- 0.55677 0.55783 0.55952 0.56122 0.56493 Eigenvalues --- 0.56715 0.57078 0.62212 0.93435 1.13395 RFO step: Lambda=-6.03936288D-03 EMin= 1.48574666D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.09548111 RMS(Int)= 0.00124347 Iteration 2 RMS(Cart)= 0.00416135 RMS(Int)= 0.00021535 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00021535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69834 0.00060 0.00000 0.00452 0.00452 2.70286 R2 2.06211 -0.00057 -0.00000 -0.00453 -0.00453 2.05758 R3 2.07172 -0.00026 -0.00000 -0.00299 -0.00299 2.06873 R4 2.07179 -0.00025 -0.00000 -0.00297 -0.00297 2.06882 R5 2.56173 -0.00012 -0.00000 -0.00196 -0.00196 2.55977 R6 2.64448 0.00462 0.00000 0.00953 0.00953 2.65401 R7 2.64894 0.00516 0.00000 0.01190 0.01190 2.66084 R8 2.62008 0.00335 0.00000 0.00850 0.00850 2.62858 R9 2.04774 -0.00002 -0.00000 -0.00260 -0.00260 2.04514 R10 2.66970 0.00109 0.00000 0.00250 0.00250 2.67220 R11 2.05495 -0.00034 -0.00000 -0.00246 -0.00247 2.05248 R12 2.66747 0.00177 0.00000 0.00622 0.00623 2.67370 R13 2.75333 -0.00471 0.00001 0.00542 0.00543 2.75876 R14 2.61316 0.00084 0.00000 0.00474 0.00474 2.61790 R15 2.04179 0.00371 -0.00000 -0.00197 -0.00198 2.03981 R16 2.05207 -0.00005 -0.00000 -0.00280 -0.00281 2.04926 R17 2.59394 -0.01357 -0.00000 -0.01023 -0.01023 2.58371 R18 2.06063 -0.00003 -0.00000 -0.00055 -0.00055 2.06008 R19 2.76818 0.00009 0.00001 0.01122 0.01123 2.77940 R20 2.04927 -0.00068 -0.00000 -0.00284 -0.00284 2.04643 R21 2.82368 0.01081 0.00001 0.02727 0.02728 2.85096 R22 2.33585 0.00638 -0.00000 -0.00143 -0.00144 2.33441 R23 2.65123 0.00375 0.00000 0.00751 0.00751 2.65873 R24 2.65190 0.00363 0.00000 0.00530 0.00530 2.65720 R25 2.62501 0.00273 0.00000 0.00671 0.00671 2.63172 R26 2.05122 -0.00043 -0.00000 -0.00279 -0.00279 2.04843 R27 2.63675 0.00268 0.00000 0.00775 0.00776 2.64451 R28 2.05369 -0.00009 -0.00000 -0.00214 -0.00215 2.05154 R29 2.63303 0.00250 0.00000 0.00778 0.00779 2.64082 R30 2.05356 -0.00007 -0.00000 -0.00224 -0.00225 2.05132 R31 2.63159 0.00306 0.00000 0.00703 0.00704 2.63863 R32 2.05333 -0.00009 -0.00000 -0.00236 -0.00236 2.05097 R33 2.05049 -0.00093 -0.00000 -0.00226 -0.00226 2.04823 A1 1.84584 -0.00013 -0.00000 -0.00255 -0.00255 1.84329 A2 1.94040 0.00018 -0.00000 -0.00022 -0.00022 1.94018 A3 1.94013 0.00014 -0.00000 -0.00018 -0.00019 1.93994 A4 1.91262 -0.00015 0.00000 0.00319 0.00319 1.91581 A5 1.91269 -0.00012 0.00000 0.00302 0.00302 1.91571 A6 1.91109 0.00006 -0.00000 -0.00304 -0.00304 1.90805 A7 2.07169 -0.00030 0.00000 0.00232 0.00233 2.07401 A8 2.17777 -0.00041 -0.00000 -0.00202 -0.00202 2.17575 A9 2.02513 -0.00088 -0.00000 -0.00511 -0.00511 2.02002 A10 2.08028 0.00129 0.00001 0.00714 0.00714 2.08742 A11 2.08257 -0.00047 -0.00000 -0.00464 -0.00465 2.07793 A12 2.11523 0.00022 -0.00000 -0.00173 -0.00173 2.11350 A13 2.08537 0.00025 0.00000 0.00637 0.00638 2.09175 A14 2.14252 -0.00285 -0.00000 -0.00483 -0.00483 2.13770 A15 2.06587 0.00114 0.00001 0.00734 0.00734 2.07321 A16 2.07479 0.00171 -0.00000 -0.00251 -0.00251 2.07228 A17 2.03348 0.00452 0.00001 0.01158 0.01159 2.04507 A18 2.00813 0.01308 -0.00000 0.00867 0.00867 2.01680 A19 2.24157 -0.01761 -0.00001 -0.02024 -0.02025 2.22132 A20 2.11736 -0.00117 -0.00000 -0.00512 -0.00512 2.11223 A21 2.07970 -0.00067 -0.00001 -0.01227 -0.01229 2.06741 A22 2.08612 0.00184 0.00001 0.01741 0.01741 2.10354 A23 2.11015 -0.00132 -0.00000 -0.00412 -0.00412 2.10602 A24 2.06860 0.00061 -0.00000 -0.00322 -0.00322 2.06538 A25 2.10444 0.00071 0.00000 0.00734 0.00734 2.11178 A26 2.44497 -0.02846 -0.00001 -0.03178 -0.03181 2.41316 A27 1.90785 0.01481 0.00001 0.01753 0.01752 1.92537 A28 1.93021 0.01365 0.00000 0.01444 0.01442 1.94464 A29 2.35265 -0.02620 -0.00002 -0.03913 -0.03930 2.31335 A30 1.95858 0.01194 0.00001 0.01595 0.01580 1.97438 A31 1.97075 0.01430 0.00001 0.02470 0.02456 1.99531 A32 2.04009 0.01037 -0.00001 -0.00503 -0.00657 2.03352 A33 2.17751 -0.01314 0.00001 0.01019 0.00867 2.18618 A34 2.05518 0.00400 0.00000 0.00867 0.00714 2.06231 A35 2.04776 -0.00155 -0.00000 -0.00084 -0.00084 2.04691 A36 2.16683 0.00300 -0.00000 -0.00417 -0.00417 2.16266 A37 2.06807 -0.00145 0.00000 0.00521 0.00519 2.07326 A38 2.11060 0.00092 -0.00000 -0.00200 -0.00201 2.10859 A39 2.06530 -0.00025 -0.00001 -0.00657 -0.00658 2.05872 A40 2.10726 -0.00067 0.00001 0.00860 0.00861 2.11587 A41 2.09477 -0.00007 -0.00000 -0.00186 -0.00186 2.09291 A42 2.09118 0.00021 0.00000 0.00211 0.00211 2.09328 A43 2.09723 -0.00014 0.00000 -0.00025 -0.00025 2.09699 A44 2.08942 -0.00017 0.00000 0.00236 0.00236 2.09178 A45 2.09716 0.00012 -0.00000 -0.00096 -0.00097 2.09619 A46 2.09650 0.00006 -0.00000 -0.00131 -0.00132 2.09519 A47 2.09903 0.00028 -0.00000 0.00006 0.00004 2.09908 A48 2.09809 -0.00032 0.00000 0.00031 0.00030 2.09839 A49 2.08587 0.00005 -0.00000 -0.00018 -0.00020 2.08568 A50 2.10414 0.00049 -0.00000 -0.00353 -0.00355 2.10059 A51 2.10370 0.00094 -0.00001 -0.00397 -0.00397 2.09973 A52 2.07475 -0.00144 0.00001 0.00771 0.00772 2.08247 D1 -3.13247 -0.00006 -0.00000 -0.00302 -0.00302 -3.13550 D2 -1.05778 -0.00022 0.00000 -0.00084 -0.00084 -1.05862 D3 1.07608 0.00008 -0.00000 -0.00502 -0.00502 1.07106 D4 -0.00454 0.00002 -0.00000 0.00047 0.00046 -0.00407 D5 3.14087 -0.00010 0.00000 -0.00200 -0.00200 3.13887 D6 -3.13811 -0.00011 0.00000 -0.00134 -0.00135 -3.13946 D7 -0.00035 -0.00003 0.00000 0.00010 0.00009 -0.00025 D8 -0.00044 0.00001 0.00000 0.00117 0.00118 0.00074 D9 3.13732 0.00009 -0.00000 0.00261 0.00262 3.13994 D10 3.14157 0.00004 -0.00000 0.00042 0.00041 -3.14120 D11 0.00019 0.00002 -0.00000 -0.00137 -0.00137 -0.00117 D12 0.00357 -0.00006 0.00000 -0.00189 -0.00190 0.00167 D13 -3.13781 -0.00009 -0.00000 -0.00367 -0.00368 -3.14149 D14 -0.00337 0.00006 -0.00000 0.00108 0.00108 -0.00229 D15 3.13589 0.00010 -0.00000 0.00156 0.00157 3.13746 D16 -3.14120 -0.00002 0.00000 -0.00032 -0.00032 -3.14152 D17 -0.00194 0.00002 -0.00000 0.00016 0.00016 -0.00177 D18 0.00390 -0.00006 -0.00000 -0.00249 -0.00251 0.00138 D19 -3.14099 -0.00003 0.00000 0.00190 0.00195 -3.13905 D20 -3.13535 -0.00010 0.00000 -0.00299 -0.00301 -3.13836 D21 0.00294 -0.00007 0.00000 0.00141 0.00145 0.00439 D22 -0.00069 0.00000 0.00000 0.00175 0.00176 0.00108 D23 3.13799 0.00009 0.00000 0.00627 0.00624 -3.13896 D24 -3.13846 -0.00010 0.00000 -0.00341 -0.00337 3.14135 D25 0.00021 -0.00002 0.00000 0.00111 0.00111 0.00132 D26 3.12977 0.00025 0.00001 0.01538 0.01541 -3.13801 D27 0.00984 -0.00019 0.00000 0.00189 0.00191 0.01175 D28 -0.01560 0.00034 0.00001 0.02048 0.02048 0.00488 D29 -3.13553 -0.00010 0.00000 0.00700 0.00698 -3.12855 D30 -0.00299 0.00006 -0.00000 0.00038 0.00039 -0.00260 D31 3.13839 0.00009 -0.00000 0.00220 0.00222 3.14060 D32 3.14153 -0.00002 -0.00000 -0.00411 -0.00413 3.13741 D33 -0.00028 0.00000 -0.00000 -0.00229 -0.00230 -0.00258 D34 0.06887 -0.00124 -0.00002 -0.03589 -0.03588 0.03300 D35 -3.13090 0.00063 -0.00002 0.00194 0.00188 -3.12902 D36 -3.09456 -0.00080 -0.00001 -0.02228 -0.02226 -3.11682 D37 -0.01115 0.00107 -0.00001 0.01555 0.01550 0.00435 D38 2.97164 0.00520 -0.00003 0.06330 0.06337 3.03501 D39 -0.01142 -0.00459 0.00004 -0.04193 -0.04191 -0.05334 D40 -0.11147 0.00339 -0.00003 0.02551 0.02551 -0.08596 D41 -3.09454 -0.00640 0.00004 -0.07972 -0.07977 3.10887 D42 2.91651 -0.00414 0.00004 -0.05894 -0.05886 2.85765 D43 -0.26073 -0.00409 0.00005 -0.05232 -0.05226 -0.31299 D44 -0.37216 0.00327 -0.00002 0.03895 0.03891 -0.33325 D45 2.73378 0.00333 -0.00002 0.04557 0.04551 2.77929 D46 3.13628 -0.00024 0.00000 -0.00216 -0.00215 3.13413 D47 -0.01220 -0.00015 0.00001 0.00216 0.00215 -0.01005 D48 0.02825 -0.00039 -0.00000 -0.00819 -0.00821 0.02004 D49 -3.12022 -0.00030 0.00000 -0.00388 -0.00391 -3.12413 D50 -3.13143 0.00061 -0.00000 0.00685 0.00684 -3.12459 D51 -0.02719 0.00042 0.00000 0.01377 0.01376 -0.01342 D52 -0.02587 0.00066 -0.00000 0.01342 0.01342 -0.01245 D53 3.07837 0.00047 0.00001 0.02034 0.02034 3.09871 D54 -0.01333 0.00002 0.00000 0.00007 0.00006 -0.01327 D55 3.13220 -0.00003 0.00000 -0.00050 -0.00050 3.13170 D56 3.13531 -0.00008 -0.00000 -0.00428 -0.00431 3.13099 D57 -0.00234 -0.00013 -0.00000 -0.00486 -0.00488 -0.00723 D58 -0.00447 0.00006 0.00000 0.00314 0.00314 -0.00133 D59 -3.13057 -0.00023 0.00000 -0.00343 -0.00342 -3.13400 D60 3.13317 0.00011 0.00000 0.00373 0.00372 3.13688 D61 0.00706 -0.00018 0.00000 -0.00285 -0.00285 0.00422 D62 0.00674 0.00021 -0.00000 0.00208 0.00208 0.00883 D63 -3.11376 -0.00031 -0.00000 -0.00872 -0.00871 -3.12247 D64 3.13285 0.00050 -0.00000 0.00865 0.00865 3.14150 D65 0.01235 -0.00002 -0.00000 -0.00214 -0.00215 0.01020 D66 0.00871 -0.00056 0.00000 -0.01054 -0.01052 -0.00181 D67 -3.09614 -0.00042 -0.00001 -0.01711 -0.01713 -3.11327 D68 3.12937 -0.00005 -0.00000 0.00018 0.00020 3.12957 D69 0.02451 0.00008 -0.00001 -0.00639 -0.00641 0.01810 Item Value Threshold Converged? Maximum Force 0.028461 0.000450 NO RMS Force 0.004937 0.000300 NO Maximum Displacement 0.300625 0.001800 NO RMS Displacement 0.096788 0.001200 NO Predicted change in Energy=-3.132921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143963 -0.008432 -0.484674 2 8 0 -0.016561 0.012322 0.936430 3 6 0 1.089155 0.006443 1.718874 4 6 0 2.408165 -0.023619 1.237458 5 6 0 3.459688 -0.029093 2.148008 6 6 0 3.253204 -0.002754 3.546673 7 6 0 1.913844 0.028335 4.001630 8 6 0 0.855904 0.031279 3.107256 9 1 0 -0.170508 0.054193 3.456436 10 1 0 1.732451 0.051302 5.065454 11 6 0 4.464018 -0.009434 4.362217 12 6 0 4.801919 0.003417 5.686985 13 6 0 3.997880 -0.004125 6.918532 14 6 0 4.756003 -0.127722 8.217010 15 6 0 4.070927 0.210541 9.398422 16 6 0 4.697348 0.115073 10.638559 17 6 0 6.019209 -0.337088 10.719781 18 6 0 6.705432 -0.692814 9.555542 19 6 0 6.081033 -0.588881 8.310962 20 1 0 6.618410 -0.893950 7.420488 21 1 0 7.724753 -1.061076 9.613000 22 1 0 6.508101 -0.419397 11.685465 23 1 0 4.158244 0.388542 11.540319 24 1 0 3.044725 0.548780 9.311676 25 8 0 2.763853 0.028393 6.964718 26 1 0 5.872046 0.002596 5.852956 27 1 0 5.348976 -0.022501 3.725746 28 1 0 4.477905 -0.056309 1.770957 29 1 0 2.615188 -0.044644 0.175410 30 1 0 -0.864952 0.007280 -0.893798 31 1 0 0.698314 0.869076 -0.832668 32 1 0 0.661441 -0.916487 -0.810527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430293 0.000000 3 C 2.397757 1.354570 0.000000 4 C 2.844747 2.443605 1.404440 0.000000 5 C 4.233849 3.681568 2.409325 1.390982 0.000000 6 C 5.091088 4.183892 2.832674 2.459065 1.414070 7 C 4.822941 3.622453 2.427254 2.808504 2.414300 8 C 3.662021 2.339666 1.408057 2.430775 2.775517 9 H 3.954133 2.525051 2.146661 3.402863 3.859695 10 H 5.773282 4.484350 3.408142 3.887898 3.391357 11 C 6.492706 5.640219 4.286865 3.740434 2.431416 12 C 7.732145 6.766505 5.434199 5.052630 3.785102 13 C 8.346266 7.204273 5.957955 5.899336 4.800851 14 C 9.849084 8.706538 7.462542 7.364599 6.206685 15 C 10.636944 9.399582 8.240635 8.331922 7.280078 16 C 12.019771 10.787159 9.622455 9.676791 8.581494 17 C 12.655685 11.500720 10.268387 10.151470 8.951050 18 C 12.013625 10.953150 9.666689 9.386418 8.114612 19 C 10.627744 9.587795 8.290288 7.990240 6.720626 20 H 10.256423 9.321329 7.993233 7.530836 6.206815 21 H 12.670417 11.677456 10.367641 9.974574 8.659208 22 H 13.739848 12.581706 11.352499 11.230626 10.020391 23 H 12.683552 11.402324 10.296896 10.458565 9.427507 24 H 10.231978 8.933308 7.859326 8.119472 7.198907 25 O 7.896748 6.638615 5.506720 5.738529 4.867050 26 H 8.542635 7.671246 6.321921 5.770786 4.421212 27 H 6.694774 6.047353 4.708975 3.852265 2.461444 28 H 4.886023 4.571801 3.389731 2.137642 1.086128 29 H 2.558120 2.740164 2.171099 1.082242 2.145825 30 H 1.088824 2.017307 3.262605 3.905957 5.287383 31 H 1.094727 2.091599 2.721629 2.829473 4.161289 32 H 1.094773 2.091467 2.726282 2.835931 4.167804 6 7 8 9 10 6 C 0.000000 7 C 1.414863 0.000000 8 C 2.437477 1.385334 0.000000 9 H 3.425375 2.154630 1.084424 0.000000 10 H 2.149955 1.079422 2.145525 2.492027 0.000000 11 C 1.459872 2.575818 3.820350 4.722639 2.821292 12 C 2.641872 3.343953 4.714532 5.450042 3.132128 13 C 3.453111 3.585049 4.939544 5.418945 2.927309 14 C 4.907756 5.086418 6.430057 6.853223 4.371066 15 C 5.912455 5.814772 7.067339 7.302151 4.926300 16 C 7.238390 7.197517 8.454836 8.676556 6.313017 17 C 7.695196 7.881695 9.205757 9.551015 7.106234 18 C 6.964235 7.370571 8.736228 9.221478 6.741301 19 C 5.571231 6.026339 7.400347 7.941142 5.463819 20 H 5.208194 5.888306 7.257169 7.918465 5.505659 21 H 7.610199 8.151132 9.523604 10.073840 7.604291 22 H 8.775413 8.963759 10.282807 10.608724 8.176364 23 H 8.054227 7.873939 9.063644 9.176003 6.922577 24 H 5.795076 5.454020 6.599513 6.698221 4.472130 25 O 3.453036 3.082597 4.303521 4.573749 2.161370 26 H 3.489599 4.369832 5.718512 6.500649 4.214116 27 H 2.103501 3.446567 4.535760 5.526583 3.857397 28 H 2.157760 3.399629 3.861639 4.945786 4.289849 29 H 3.431360 3.890651 3.420024 4.305230 4.970006 30 H 6.056162 5.629153 4.355497 4.405564 6.500856 31 H 5.144529 5.055175 4.031096 4.451439 6.043677 32 H 5.151440 5.061428 4.035480 4.454361 6.050688 11 12 13 14 15 11 C 0.000000 12 C 1.367243 0.000000 13 C 2.598473 1.470797 0.000000 14 C 3.867645 2.533838 1.508665 0.000000 15 C 5.056310 3.788405 2.490235 1.406942 0.000000 16 C 6.281912 4.953937 3.787092 2.434398 1.392645 17 C 6.553213 5.189102 4.318117 2.811297 2.416959 18 C 5.697506 4.367360 3.841738 2.431311 2.789508 19 C 4.306168 2.978625 2.573000 1.406130 2.421193 20 H 3.844060 2.666447 2.812637 2.165667 3.409075 21 H 6.269695 5.008962 4.718780 3.410779 3.874726 22 H 7.614218 6.250728 5.403454 3.896807 3.401060 23 H 7.195626 5.901200 4.641209 3.415879 2.151054 24 H 5.179106 4.064915 2.634643 2.141126 1.083984 25 O 3.108858 2.405605 1.235318 2.358234 2.768490 26 H 2.050607 1.082922 2.155922 2.617496 3.982160 27 H 1.090145 2.036271 3.466941 4.531461 5.819533 28 H 2.591721 3.929863 5.170172 6.452444 7.642974 29 H 4.576982 5.929718 6.883544 8.322098 9.340677 30 H 7.484911 8.684477 9.202161 10.706081 11.416392 31 H 6.476043 7.752084 8.469399 9.967703 10.792747 32 H 6.483797 7.759345 8.467738 9.944044 10.822080 16 17 18 19 20 16 C 0.000000 17 C 1.399415 0.000000 18 C 2.420332 1.397461 0.000000 19 C 2.797829 2.422733 1.396301 0.000000 20 H 3.881313 3.399187 2.146272 1.083874 0.000000 21 H 3.405918 2.158240 1.085326 2.149439 2.461511 22 H 2.158818 1.085511 2.156448 3.405640 4.292714 23 H 1.085628 2.159401 3.405413 3.883455 4.966911 24 H 2.163305 3.408091 3.873216 3.393357 4.292934 25 O 4.152473 4.983113 4.771640 3.632779 3.989492 26 H 4.928952 4.880884 3.858403 2.536792 1.953973 27 H 6.944821 7.033115 6.022941 4.677702 4.002750 28 H 8.871973 9.084928 8.121993 6.754651 6.099230 29 H 10.669508 11.084072 10.253638 8.859768 8.320953 30 H 12.804143 13.505017 12.922444 11.546849 11.222312 31 H 12.171682 12.775987 12.101234 10.710055 10.308753 32 H 12.183359 12.727505 12.001468 10.615125 10.160492 21 22 23 24 25 21 H 0.000000 22 H 2.487389 0.000000 23 H 4.305338 2.489108 0.000000 24 H 4.958336 4.308969 2.496488 0.000000 25 O 5.728077 6.041967 4.796890 2.420311 0.000000 26 H 4.324564 5.882245 5.952493 4.500534 3.301142 27 H 6.432940 8.053461 7.915450 6.069477 4.144440 28 H 8.546884 10.126747 9.784708 7.699518 5.469945 29 H 10.780023 12.156339 11.477361 9.165588 6.791328 30 H 13.613127 14.587043 13.415853 10.942143 8.655920 31 H 12.736103 13.860644 12.856626 10.417098 8.110020 32 H 12.592109 13.805084 12.902485 10.501716 8.109708 26 27 28 29 30 26 H 0.000000 27 H 2.190720 0.000000 28 H 4.313909 2.140352 0.000000 29 H 6.545524 4.480956 2.452676 0.000000 30 H 9.534456 7.742995 5.970853 3.641054 0.000000 31 H 8.497991 6.572876 4.681934 2.350641 1.786122 32 H 8.508650 6.584069 4.687149 2.355698 1.786100 31 32 31 H 0.000000 32 H 1.786082 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.591283 -0.204892 0.118655 2 8 0 5.402199 -0.998577 0.162023 3 6 0 4.200591 -0.380841 0.065058 4 6 0 4.024075 1.005611 -0.072945 5 6 0 2.733420 1.516954 -0.159953 6 6 0 1.585452 0.692355 -0.117534 7 6 0 1.794824 -0.700061 0.020954 8 6 0 3.073976 -1.224159 0.111733 9 1 0 3.233936 -2.291364 0.218786 10 1 0 0.932892 -1.349053 0.053119 11 6 0 0.306308 1.387705 -0.224794 12 6 0 -1.025454 1.078397 -0.234271 13 6 0 -1.752253 -0.192614 -0.094486 14 6 0 -3.256331 -0.103428 -0.017913 15 6 0 -3.984482 -1.287225 -0.236791 16 6 0 -5.375741 -1.290772 -0.174785 17 6 0 -6.064042 -0.109509 0.123918 18 6 0 -5.352110 1.069497 0.360549 19 6 0 -3.957619 1.075865 0.289763 20 1 0 -3.419637 1.992538 0.502057 21 1 0 -5.878761 1.985063 0.610168 22 1 0 -7.148104 -0.110364 0.179985 23 1 0 -5.923743 -2.210420 -0.355147 24 1 0 -3.429392 -2.191944 -0.456745 25 8 0 -1.227742 -1.305446 0.017345 26 1 0 -1.662736 1.946019 -0.351845 27 1 0 0.466668 2.460401 -0.334453 28 1 0 2.601876 2.590182 -0.262677 29 1 0 4.872747 1.676159 -0.109943 30 1 0 7.417029 -0.909127 0.206599 31 1 0 6.668524 0.339936 -0.827719 32 1 0 6.621667 0.506858 0.949928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8370013 0.1357589 0.1270208 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1122.1623696312 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 -0.006385 0.000345 -0.000449 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19507500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1045 1024. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2542 1059. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -768.563061461 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001073501 -0.000036592 0.001745710 2 8 -0.000829769 0.000131050 -0.000926970 3 6 0.000898438 -0.000214718 0.000213503 4 6 -0.000777542 -0.000083475 0.002189622 5 6 -0.001652667 -0.000008372 0.000659803 6 6 0.002563561 -0.000525074 -0.000356732 7 6 0.000915839 0.000038014 -0.000131750 8 6 0.002248304 0.000038977 0.000044846 9 1 -0.000803785 0.000067239 0.000525839 10 1 -0.000947937 0.000084623 0.003120355 11 6 -0.000005267 0.001304447 0.000456350 12 6 -0.004131486 0.000362402 -0.002310612 13 6 0.004896639 -0.009065440 -0.000343986 14 6 -0.000401380 0.002288036 0.001444080 15 6 0.002065900 -0.000502107 -0.001045087 16 6 0.000227580 -0.000346654 -0.001226295 17 6 -0.000378125 -0.000115548 -0.001274739 18 6 -0.001208054 -0.000458120 -0.000291754 19 6 -0.001820825 0.001122629 0.001381474 20 1 0.001243807 -0.000331590 0.000807700 21 1 0.000701170 -0.000113020 0.000350581 22 1 0.000408088 0.000169886 0.000573144 23 1 -0.000197023 0.000169791 0.000559744 24 1 -0.000598363 0.000431709 0.000982482 25 8 -0.003701509 0.003970121 -0.004446990 26 1 0.000237266 0.001441706 0.000287482 27 1 0.000125825 0.000060036 -0.000277100 28 1 0.000257323 0.000101973 -0.000937699 29 1 0.000453903 -0.000002376 -0.000709663 30 1 -0.000767212 0.000001862 -0.000618767 31 1 -0.000053270 0.000877683 -0.000229759 32 1 -0.000042930 -0.000859097 -0.000214812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009065440 RMS 0.001634163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014587162 RMS 0.002508678 Search for a local minimum. Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 7 8 DE= -4.22D-03 DEPred=-3.13D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.5701D-01 5.5892D-01 Trust test= 1.35D+00 RLast= 1.86D-01 DXMaxT set to 2.57D-01 ITU= 1 0 -1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02225 0.02383 0.02546 Eigenvalues --- 0.02659 0.02687 0.02699 0.02746 0.02766 Eigenvalues --- 0.02774 0.02781 0.02791 0.02808 0.02809 Eigenvalues --- 0.02811 0.02814 0.02823 0.02824 0.02831 Eigenvalues --- 0.02835 0.02835 0.02853 0.02866 0.02872 Eigenvalues --- 0.02879 0.04484 0.10158 0.10711 0.15312 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16058 0.16173 0.16608 0.21757 0.22000 Eigenvalues --- 0.22003 0.22014 0.23012 0.23379 0.23770 Eigenvalues --- 0.24132 0.24952 0.25004 0.25014 0.26101 Eigenvalues --- 0.29736 0.31918 0.31988 0.32204 0.33149 Eigenvalues --- 0.33178 0.33222 0.33270 0.33299 0.33361 Eigenvalues --- 0.33458 0.33680 0.33739 0.33886 0.34701 Eigenvalues --- 0.40821 0.43447 0.49867 0.50149 0.50233 Eigenvalues --- 0.50597 0.50726 0.50836 0.52653 0.55254 Eigenvalues --- 0.55661 0.55844 0.55943 0.56145 0.56526 Eigenvalues --- 0.56708 0.57069 0.60534 0.66858 1.10475 RFO step: Lambda=-9.36523954D-04 EMin= 1.48551025D-02 Quartic linear search produced a step of 0.51491. Iteration 1 RMS(Cart)= 0.08800552 RMS(Int)= 0.00092158 Iteration 2 RMS(Cart)= 0.00330566 RMS(Int)= 0.00014541 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00014541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70286 -0.00066 0.00233 -0.00266 -0.00033 2.70253 R2 2.05758 0.00094 -0.00233 0.00419 0.00186 2.05944 R3 2.06873 0.00075 -0.00154 0.00295 0.00141 2.07014 R4 2.06882 0.00076 -0.00153 0.00294 0.00141 2.07023 R5 2.55977 0.00065 -0.00101 0.00152 0.00051 2.56028 R6 2.65401 -0.00043 0.00491 -0.00463 0.00028 2.65428 R7 2.66084 -0.00029 0.00613 -0.00478 0.00135 2.66219 R8 2.62858 -0.00078 0.00438 -0.00415 0.00022 2.62880 R9 2.04514 0.00078 -0.00134 0.00270 0.00136 2.04650 R10 2.67220 -0.00108 0.00129 -0.00266 -0.00137 2.67083 R11 2.05248 0.00056 -0.00127 0.00233 0.00106 2.05355 R12 2.67370 -0.00004 0.00321 -0.00094 0.00227 2.67598 R13 2.75876 -0.00455 0.00279 -0.00586 -0.00307 2.75569 R14 2.61790 -0.00160 0.00244 -0.00375 -0.00131 2.61659 R15 2.03981 0.00324 -0.00102 0.00621 0.00520 2.04501 R16 2.04926 0.00093 -0.00145 0.00332 0.00188 2.05114 R17 2.58371 -0.00508 -0.00527 0.00045 -0.00482 2.57889 R18 2.06008 0.00026 -0.00028 0.00086 0.00058 2.06065 R19 2.77940 -0.00278 0.00578 -0.00649 -0.00071 2.77869 R20 2.04643 0.00028 -0.00146 0.00235 0.00089 2.04731 R21 2.85096 0.00178 0.01405 -0.00593 0.00811 2.85908 R22 2.33441 0.00364 -0.00074 0.00159 0.00085 2.33527 R23 2.65873 -0.00059 0.00386 -0.00420 -0.00033 2.65840 R24 2.65720 0.00002 0.00273 -0.00279 -0.00006 2.65714 R25 2.63172 -0.00074 0.00345 -0.00348 -0.00002 2.63169 R26 2.04843 0.00062 -0.00144 0.00258 0.00114 2.04958 R27 2.64451 -0.00100 0.00400 -0.00388 0.00012 2.64463 R28 2.05154 0.00061 -0.00111 0.00207 0.00097 2.05251 R29 2.64082 -0.00141 0.00401 -0.00464 -0.00063 2.64019 R30 2.05132 0.00068 -0.00116 0.00237 0.00122 2.05254 R31 2.63863 -0.00057 0.00362 -0.00342 0.00021 2.63883 R32 2.05097 0.00072 -0.00122 0.00249 0.00128 2.05224 R33 2.04823 0.00005 -0.00116 0.00161 0.00045 2.04867 A1 1.84329 0.00024 -0.00131 0.00106 -0.00026 1.84303 A2 1.94018 -0.00004 -0.00011 0.00023 0.00011 1.94029 A3 1.93994 -0.00001 -0.00010 0.00069 0.00060 1.94054 A4 1.91581 -0.00035 0.00164 -0.00359 -0.00194 1.91387 A5 1.91571 -0.00034 0.00156 -0.00350 -0.00195 1.91377 A6 1.90805 0.00047 -0.00157 0.00476 0.00319 1.91124 A7 2.07401 -0.00084 0.00120 -0.00414 -0.00294 2.07107 A8 2.17575 -0.00019 -0.00104 0.00036 -0.00068 2.17507 A9 2.02002 0.00024 -0.00263 0.00324 0.00061 2.02062 A10 2.08742 -0.00005 0.00367 -0.00360 0.00007 2.08749 A11 2.07793 0.00061 -0.00239 0.00328 0.00089 2.07881 A12 2.11350 0.00001 -0.00089 0.00142 0.00053 2.11403 A13 2.09175 -0.00062 0.00328 -0.00470 -0.00141 2.09034 A14 2.13770 -0.00125 -0.00249 0.00038 -0.00210 2.13559 A15 2.07321 -0.00019 0.00378 -0.00635 -0.00257 2.07064 A16 2.07228 0.00143 -0.00129 0.00596 0.00467 2.07695 A17 2.04507 0.00123 0.00597 -0.00323 0.00273 2.04780 A18 2.01680 0.00720 0.00446 0.00906 0.01352 2.03031 A19 2.22132 -0.00843 -0.01043 -0.00582 -0.01625 2.20507 A20 2.11223 -0.00053 -0.00264 0.00083 -0.00181 2.11042 A21 2.06741 0.00069 -0.00633 0.00830 0.00197 2.06938 A22 2.10354 -0.00015 0.00897 -0.00913 -0.00016 2.10337 A23 2.10602 -0.00000 -0.00212 0.00235 0.00022 2.10625 A24 2.06538 0.00025 -0.00166 0.00178 0.00012 2.06550 A25 2.11178 -0.00024 0.00378 -0.00412 -0.00034 2.11144 A26 2.41316 -0.01459 -0.01638 -0.01254 -0.02893 2.38423 A27 1.92537 0.00714 0.00902 0.00510 0.01411 1.93948 A28 1.94464 0.00745 0.00743 0.00740 0.01481 1.95945 A29 2.31335 -0.01203 -0.02024 -0.00230 -0.02269 2.29066 A30 1.97438 0.00627 0.00813 0.00547 0.01345 1.98782 A31 1.99531 0.00577 0.01265 -0.00310 0.00939 2.00470 A32 2.03352 0.00808 -0.00338 0.01673 0.01233 2.04585 A33 2.18618 -0.00949 0.00446 -0.01814 -0.01469 2.17148 A34 2.06231 0.00158 0.00367 0.00081 0.00347 2.06578 A35 2.04691 -0.00080 -0.00043 0.00088 0.00045 2.04736 A36 2.16266 0.00222 -0.00215 0.00346 0.00131 2.16397 A37 2.07326 -0.00142 0.00267 -0.00446 -0.00179 2.07147 A38 2.10859 0.00065 -0.00104 0.00149 0.00044 2.10904 A39 2.05872 0.00075 -0.00339 0.00746 0.00408 2.06280 A40 2.11587 -0.00140 0.00443 -0.00897 -0.00453 2.11134 A41 2.09291 0.00027 -0.00096 0.00169 0.00073 2.09364 A42 2.09328 -0.00002 0.00108 -0.00085 0.00024 2.09352 A43 2.09699 -0.00025 -0.00013 -0.00084 -0.00096 2.09602 A44 2.09178 -0.00029 0.00121 -0.00181 -0.00060 2.09118 A45 2.09619 0.00017 -0.00050 0.00104 0.00053 2.09672 A46 2.09519 0.00012 -0.00068 0.00077 0.00008 2.09527 A47 2.09908 0.00005 0.00002 -0.00075 -0.00074 2.09834 A48 2.09839 -0.00035 0.00015 -0.00154 -0.00140 2.09699 A49 2.08568 0.00031 -0.00010 0.00229 0.00217 2.08785 A50 2.10059 0.00075 -0.00183 0.00376 0.00192 2.10251 A51 2.09973 0.00118 -0.00205 0.00640 0.00435 2.10408 A52 2.08247 -0.00193 0.00397 -0.01032 -0.00635 2.07612 D1 -3.13550 -0.00003 -0.00156 0.00068 -0.00088 -3.13637 D2 -1.05862 -0.00032 -0.00043 -0.00286 -0.00330 -1.06191 D3 1.07106 0.00024 -0.00258 0.00387 0.00129 1.07235 D4 -0.00407 0.00002 0.00024 0.00083 0.00107 -0.00301 D5 3.13887 -0.00005 -0.00103 -0.00012 -0.00115 3.13773 D6 -3.13946 -0.00007 -0.00069 -0.00156 -0.00226 3.14146 D7 -0.00025 -0.00001 0.00005 -0.00035 -0.00030 -0.00055 D8 0.00074 -0.00000 0.00061 -0.00058 0.00003 0.00076 D9 3.13994 0.00006 0.00135 0.00064 0.00199 -3.14125 D10 -3.14120 0.00001 0.00021 0.00010 0.00030 -3.14090 D11 -0.00117 0.00002 -0.00070 0.00091 0.00020 -0.00097 D12 0.00167 -0.00005 -0.00098 -0.00080 -0.00179 -0.00012 D13 -3.14149 -0.00004 -0.00189 0.00001 -0.00189 3.13981 D14 -0.00229 0.00006 0.00056 0.00157 0.00214 -0.00015 D15 3.13746 0.00007 0.00081 0.00164 0.00246 3.13992 D16 -3.14152 0.00000 -0.00017 0.00036 0.00020 -3.14132 D17 -0.00177 0.00001 0.00008 0.00043 0.00052 -0.00126 D18 0.00138 -0.00006 -0.00129 -0.00115 -0.00246 -0.00107 D19 -3.13905 -0.00006 0.00100 -0.00244 -0.00141 -3.14045 D20 -3.13836 -0.00007 -0.00155 -0.00121 -0.00277 -3.14114 D21 0.00439 -0.00007 0.00075 -0.00250 -0.00172 0.00267 D22 0.00108 0.00001 0.00091 -0.00028 0.00064 0.00172 D23 -3.13896 0.00003 0.00321 -0.00037 0.00283 -3.13613 D24 3.14135 0.00001 -0.00173 0.00120 -0.00051 3.14085 D25 0.00132 0.00003 0.00057 0.00111 0.00168 0.00300 D26 -3.13801 0.00018 0.00794 -0.00537 0.00258 -3.13542 D27 0.01175 0.00000 0.00098 0.00308 0.00407 0.01582 D28 0.00488 0.00018 0.01055 -0.00681 0.00372 0.00861 D29 -3.12855 0.00000 0.00359 0.00164 0.00522 -3.12333 D30 -0.00260 0.00005 0.00020 0.00123 0.00144 -0.00116 D31 3.14060 0.00004 0.00114 0.00040 0.00154 -3.14104 D32 3.13741 0.00003 -0.00213 0.00134 -0.00079 3.13662 D33 -0.00258 0.00002 -0.00119 0.00051 -0.00069 -0.00327 D34 0.03300 -0.00077 -0.01847 0.00314 -0.01532 0.01768 D35 -3.12902 0.00027 0.00097 0.00780 0.00876 -3.12026 D36 -3.11682 -0.00060 -0.01146 -0.00537 -0.01683 -3.13364 D37 0.00435 0.00044 0.00798 -0.00071 0.00725 0.01161 D38 3.03501 0.00207 0.03263 -0.01438 0.01817 3.05318 D39 -0.05334 -0.00187 -0.02158 -0.00096 -0.02244 -0.07578 D40 -0.08596 0.00102 0.01313 -0.01916 -0.00613 -0.09209 D41 3.10887 -0.00292 -0.04108 -0.00574 -0.04674 3.06213 D42 2.85765 -0.00197 -0.03031 -0.00637 -0.03677 2.82088 D43 -0.31299 -0.00207 -0.02691 -0.01128 -0.03830 -0.35129 D44 -0.33325 0.00130 0.02003 -0.01945 0.00070 -0.33256 D45 2.77929 0.00120 0.02343 -0.02436 -0.00083 2.77846 D46 3.13413 -0.00010 -0.00111 0.00051 -0.00059 3.13354 D47 -0.01005 -0.00015 0.00111 -0.00531 -0.00421 -0.01426 D48 0.02004 -0.00007 -0.00423 0.00504 0.00080 0.02084 D49 -3.12413 -0.00012 -0.00201 -0.00078 -0.00283 -3.12696 D50 -3.12459 0.00029 0.00352 0.00045 0.00397 -3.12061 D51 -0.01342 0.00010 0.00709 -0.00614 0.00093 -0.01249 D52 -0.01245 0.00020 0.00691 -0.00445 0.00247 -0.00998 D53 3.09871 0.00001 0.01047 -0.01104 -0.00057 3.09814 D54 -0.01327 -0.00004 0.00003 -0.00215 -0.00212 -0.01538 D55 3.13170 -0.00008 -0.00026 -0.00301 -0.00327 3.12843 D56 3.13099 0.00000 -0.00222 0.00384 0.00160 3.13259 D57 -0.00723 -0.00003 -0.00251 0.00298 0.00045 -0.00678 D58 -0.00133 0.00000 0.00162 -0.00149 0.00013 -0.00120 D59 -3.13400 -0.00011 -0.00176 -0.00143 -0.00319 -3.13719 D60 3.13688 0.00004 0.00191 -0.00062 0.00128 3.13817 D61 0.00422 -0.00007 -0.00147 -0.00056 -0.00204 0.00218 D62 0.00883 0.00012 0.00107 0.00206 0.00313 0.01196 D63 -3.12247 -0.00009 -0.00449 0.00180 -0.00268 -3.12515 D64 3.14150 0.00023 0.00445 0.00200 0.00645 -3.13523 D65 0.01020 0.00002 -0.00111 0.00174 0.00064 0.01084 D66 -0.00181 -0.00022 -0.00542 0.00096 -0.00445 -0.00626 D67 -3.11327 -0.00009 -0.00882 0.00720 -0.00164 -3.11491 D68 3.12957 -0.00001 0.00010 0.00119 0.00131 3.13088 D69 0.01810 0.00012 -0.00330 0.00743 0.00412 0.02223 Item Value Threshold Converged? Maximum Force 0.014587 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.261166 0.001800 NO RMS Displacement 0.089730 0.001200 NO Predicted change in Energy=-1.103928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082169 -0.003883 -0.393012 2 8 0 -0.030656 -0.004803 1.032648 3 6 0 1.103176 -0.004031 1.774282 4 6 0 2.403742 -0.005844 1.243822 5 6 0 3.489343 -0.004636 2.113668 6 6 0 3.333190 -0.001462 3.518356 7 6 0 2.011068 0.001846 4.025527 8 6 0 0.921362 -0.000101 3.171264 9 1 0 -0.092440 0.002947 3.558981 10 1 0 1.868328 0.009505 5.098216 11 6 0 4.560714 0.000963 4.305550 12 6 0 4.889366 -0.001593 5.630074 13 6 0 4.050008 -0.027823 6.837108 14 6 0 4.757494 -0.141310 8.169636 15 6 0 4.032777 0.225141 9.318327 16 6 0 4.609093 0.140324 10.583275 17 6 0 5.919028 -0.331645 10.724179 18 6 0 6.643686 -0.717682 9.593778 19 6 0 6.070338 -0.620535 8.324213 20 1 0 6.641939 -0.949248 7.463679 21 1 0 7.655123 -1.099091 9.698287 22 1 0 6.369898 -0.402842 11.709765 23 1 0 4.040517 0.438637 11.459305 24 1 0 3.016061 0.580653 9.190917 25 8 0 2.815322 0.023509 6.830517 26 1 0 5.956126 0.023076 5.817558 27 1 0 5.440536 0.015997 3.661523 28 1 0 4.492167 -0.007648 1.695062 29 1 0 2.571962 -0.008545 0.174008 30 1 0 -0.941106 0.000736 -0.767936 31 1 0 0.608589 0.888968 -0.747640 32 1 0 0.601156 -0.900334 -0.749646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430118 0.000000 3 C 2.395750 1.354842 0.000000 4 C 2.840587 2.443541 1.404586 0.000000 5 C 4.229926 3.682254 2.410181 1.391100 0.000000 6 C 5.086055 4.182610 2.831036 2.457112 1.413345 7 C 4.821221 3.622983 2.427428 2.809294 2.416722 8 C 3.661738 2.340949 1.408770 2.431567 2.777239 9 H 3.955855 2.527101 2.148185 3.404550 3.862403 10 H 5.774438 4.487225 3.410891 3.891434 3.396383 11 C 6.491061 5.638493 4.285080 3.745230 2.439716 12 C 7.706278 6.733718 5.403922 5.041582 3.784863 13 C 8.247361 7.095358 5.858036 5.830567 4.756655 14 C 9.756869 8.595442 7.367051 7.316105 6.188832 15 C 10.486652 9.231297 8.096154 8.240433 7.228778 16 C 11.874035 10.618983 9.482122 9.597411 8.544536 17 C 12.560585 11.376790 10.168599 10.116350 8.952721 18 C 11.970756 10.878786 9.609946 9.391783 8.149255 19 C 10.593793 9.527234 8.243444 7.997106 6.753646 20 H 10.278711 9.315239 7.996285 7.585443 6.281224 21 H 12.664258 11.634516 10.340068 10.012500 8.722270 22 H 13.644483 12.454973 11.252165 11.199283 10.027026 23 H 12.503670 11.202065 10.130330 10.355321 9.372364 24 H 10.039976 8.728265 7.681632 7.992198 7.117164 25 O 7.723357 6.458768 5.338325 5.601912 4.764846 26 H 8.548408 7.664052 6.316640 5.791314 4.450235 27 H 6.719505 6.070038 4.730198 3.881735 2.490670 28 H 4.879360 4.571075 3.389918 2.136618 1.086691 29 H 2.553547 2.740602 2.172149 1.082963 2.145666 30 H 1.089808 2.017684 3.262205 3.903233 5.285125 31 H 1.095473 2.092100 2.720690 2.826515 4.157445 32 H 1.095518 2.092303 2.724995 2.832551 4.164428 6 7 8 9 10 6 C 0.000000 7 C 1.416065 0.000000 8 C 2.436676 1.384640 0.000000 9 H 3.425874 2.154626 1.085416 0.000000 10 H 2.154507 1.082172 2.147086 2.492769 0.000000 11 C 1.458250 2.564978 3.812019 4.712665 2.806659 12 C 2.623173 3.295327 4.668062 5.395168 3.067518 13 C 3.395384 3.473204 4.819502 5.282702 2.790137 14 C 4.866477 4.973629 6.302346 6.693340 4.219437 15 C 5.846403 5.670177 6.893332 7.087796 4.747702 16 C 7.180606 7.054996 8.279914 8.453637 6.133088 17 C 7.662862 7.762429 9.062732 9.358940 6.940894 18 C 6.955796 7.279031 8.631836 9.072677 6.598706 19 C 5.565203 5.945060 7.310935 7.815113 5.334876 20 H 5.235617 5.845549 7.214618 7.842525 5.413131 21 H 7.620723 8.077600 9.442104 9.946370 7.475067 22 H 8.745391 8.843680 10.136801 10.409695 8.009166 23 H 7.984526 7.718193 8.866410 8.926717 6.735429 24 H 5.711162 5.293986 6.400099 6.458733 4.288788 25 O 3.352494 2.918092 4.120409 4.377037 1.974300 26 H 3.488082 4.333048 5.687904 6.456525 4.150630 27 H 2.112275 3.448761 4.545718 5.533942 3.850299 28 H 2.160479 3.403970 3.863920 4.949033 4.297242 29 H 3.429896 3.892160 3.421710 4.307809 4.974259 30 H 6.053257 5.629620 4.357302 4.409359 6.504209 31 H 5.139556 5.053420 4.030643 4.452354 6.044371 32 H 5.146633 5.060045 4.035652 4.456597 6.052357 11 12 13 14 15 11 C 0.000000 12 C 1.364692 0.000000 13 C 2.582719 1.470422 0.000000 14 C 3.871709 2.546819 1.512960 0.000000 15 C 5.045484 3.793200 2.494141 1.406766 0.000000 16 C 6.279458 4.963153 3.791387 2.434541 1.392632 17 C 6.569204 5.207594 4.323756 2.812664 2.417513 18 C 5.728925 4.393332 3.847376 2.432716 2.789558 19 C 4.337612 3.006022 2.577697 1.406098 2.419729 20 H 3.899767 2.707706 2.821298 2.168473 3.409785 21 H 6.314040 5.040264 4.725549 3.413264 3.875480 22 H 7.632733 6.270216 5.409742 3.898815 3.402274 23 H 7.185985 5.907138 4.645684 3.416477 2.151610 24 H 5.156434 4.065450 2.641914 2.144022 1.084589 25 O 3.069587 2.396529 1.235770 2.364833 2.777058 26 H 2.057628 1.083390 2.162257 2.644998 3.999435 27 H 1.090451 2.044332 3.466963 4.562278 5.833092 28 H 2.611402 3.955013 5.161061 6.481387 7.640642 29 H 4.585288 5.927822 6.825093 8.290009 9.263216 30 H 7.484002 8.656150 9.096632 10.600680 11.248225 31 H 6.476308 7.732618 8.379276 9.889019 10.653141 32 H 6.484246 7.739335 8.379421 9.869390 10.696112 16 17 18 19 20 16 C 0.000000 17 C 1.399478 0.000000 18 C 2.419680 1.397126 0.000000 19 C 2.795980 2.422022 1.396410 0.000000 20 H 3.879627 3.396306 2.142649 1.084112 0.000000 21 H 3.405533 2.157650 1.086001 2.151427 2.458142 22 H 2.159732 1.086155 2.156730 3.405744 4.289733 23 H 1.086139 2.159294 3.404961 3.882116 4.965748 24 H 2.161087 3.407403 3.873969 3.394501 4.297783 25 O 4.161063 4.991966 4.779262 3.638825 3.998769 26 H 4.953817 4.919566 3.909130 2.590482 2.031125 27 H 6.972618 7.087378 6.097336 4.747895 4.102616 28 H 8.890214 9.146904 8.217232 6.841922 6.227767 29 H 10.607775 11.073091 10.286587 8.890389 8.401723 30 H 12.636224 13.388077 12.861194 11.498413 11.232298 31 H 12.039689 12.700129 12.080920 10.696159 10.354038 32 H 12.065721 12.659061 11.980482 10.598356 10.195694 21 22 23 24 25 21 H 0.000000 22 H 2.486486 0.000000 23 H 4.304785 2.489344 0.000000 24 H 4.959824 4.308141 2.493042 0.000000 25 O 5.736550 6.051764 4.806153 2.433556 0.000000 26 H 4.382454 5.922053 5.972567 4.509370 3.300111 27 H 6.526127 8.112542 7.933731 6.063919 4.115134 28 H 8.674511 10.196878 9.784866 7.662430 5.402377 29 H 10.850793 12.151275 11.389230 9.047046 6.661033 30 H 13.588472 14.467435 13.210365 10.731926 8.476305 31 H 12.756308 13.785804 12.688200 10.230635 7.940223 32 H 12.607825 13.739097 12.754628 10.336338 7.950779 26 27 28 29 30 26 H 0.000000 27 H 2.216838 0.000000 28 H 4.374825 2.183331 0.000000 29 H 6.580518 4.515759 2.449651 0.000000 30 H 9.536301 7.768249 5.965474 3.637168 0.000000 31 H 8.511624 6.599281 4.674707 2.347296 1.786315 32 H 8.523882 6.611934 4.681181 2.352127 1.786291 31 32 31 H 0.000000 32 H 1.789319 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.535143 -0.313906 0.123407 2 8 0 5.319665 -1.065728 0.174532 3 6 0 4.141651 -0.404370 0.072135 4 6 0 4.017869 0.986502 -0.079574 5 6 0 2.747988 1.546576 -0.173810 6 6 0 1.571081 0.765667 -0.122673 7 6 0 1.725464 -0.633736 0.029237 8 6 0 2.983356 -1.204484 0.125064 9 1 0 3.102799 -2.277060 0.241008 10 1 0 0.837605 -1.251377 0.065601 11 6 0 0.309739 1.488699 -0.235532 12 6 0 -1.017932 1.173003 -0.232779 13 6 0 -1.707253 -0.117344 -0.084514 14 6 0 -3.218227 -0.090401 -0.011877 15 6 0 -3.898180 -1.295056 -0.267733 16 6 0 -5.288333 -1.356050 -0.211346 17 6 0 -6.025041 -0.213584 0.121177 18 6 0 -5.361815 0.984756 0.396994 19 6 0 -3.968603 1.049157 0.327912 20 1 0 -3.473726 1.982757 0.570369 21 1 0 -5.927269 1.870672 0.670514 22 1 0 -7.109149 -0.258940 0.169995 23 1 0 -5.799139 -2.290805 -0.423499 24 1 0 -3.310614 -2.172371 -0.515561 25 8 0 -1.135046 -1.209651 -0.003440 26 1 0 -1.672130 2.026151 -0.366562 27 1 0 0.479872 2.558352 -0.361949 28 1 0 2.661022 2.623592 -0.289439 29 1 0 4.891638 1.624785 -0.123519 30 1 0 7.336776 -1.046053 0.218410 31 1 0 6.632105 0.217073 -0.829862 32 1 0 6.591817 0.403689 0.949243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7899805 0.1384630 0.1292471 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0203037557 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.005720 0.000381 -0.000295 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19263468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2530 12. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2509 1059. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -768.563899849 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000180562 -0.000004810 0.001110679 2 8 -0.000547037 0.000036102 -0.001225034 3 6 0.000723689 -0.000036208 0.000963409 4 6 -0.000564607 -0.000024870 0.001679489 5 6 -0.000972852 -0.000100208 0.000524109 6 6 0.001607652 -0.000546488 0.000304142 7 6 -0.001119592 -0.000031868 -0.000800379 8 6 0.001644531 -0.000057353 -0.001632924 9 1 -0.000291775 0.000020761 0.000229883 10 1 -0.000423148 0.000055272 -0.001215862 11 6 -0.001069947 0.001413192 -0.001611558 12 6 -0.002299421 -0.000185808 0.001216737 13 6 0.006013161 -0.004563933 0.000778226 14 6 -0.001515807 0.001161168 -0.000687159 15 6 0.001323309 -0.000136263 -0.000820292 16 6 0.000444409 -0.000309328 -0.000666452 17 6 -0.000358593 0.000020482 -0.000801828 18 6 -0.000931106 0.000071471 -0.000144751 19 6 -0.001282316 0.000497427 0.000425951 20 1 0.000535044 0.000044523 -0.000231532 21 1 0.000202766 -0.000072328 0.000060718 22 1 0.000089388 0.000058189 0.000225994 23 1 -0.000132253 0.000078769 0.000195936 24 1 -0.000283507 0.000146194 0.000536458 25 8 -0.001556073 0.002043369 0.002256799 26 1 0.000553802 0.000367277 0.000669563 27 1 -0.000064617 0.000018863 -0.000204949 28 1 0.000217582 0.000023276 -0.000358921 29 1 0.000260753 0.000004879 -0.000231042 30 1 -0.000262253 -0.000007605 -0.000376347 31 1 -0.000067517 0.000300942 -0.000099176 32 1 -0.000054228 -0.000285083 -0.000069885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006013161 RMS 0.001100859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007420789 RMS 0.001297438 Search for a local minimum. Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 7 8 9 DE= -8.38D-04 DEPred=-1.10D-03 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 4.3224D-01 3.0103D-01 Trust test= 7.59D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 1 0 -1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01485 0.01907 0.02026 0.02282 0.02545 Eigenvalues --- 0.02660 0.02688 0.02699 0.02753 0.02767 Eigenvalues --- 0.02774 0.02779 0.02792 0.02804 0.02808 Eigenvalues --- 0.02811 0.02813 0.02823 0.02825 0.02831 Eigenvalues --- 0.02835 0.02836 0.02853 0.02866 0.02871 Eigenvalues --- 0.02879 0.04535 0.10129 0.10718 0.15065 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16062 0.16136 0.16526 0.21743 0.21993 Eigenvalues --- 0.22000 0.22009 0.23005 0.23325 0.23794 Eigenvalues --- 0.24117 0.24876 0.25003 0.25005 0.25916 Eigenvalues --- 0.30127 0.31917 0.31983 0.32161 0.33149 Eigenvalues --- 0.33178 0.33220 0.33269 0.33301 0.33390 Eigenvalues --- 0.33463 0.33662 0.33693 0.33875 0.34794 Eigenvalues --- 0.42311 0.43530 0.49914 0.50148 0.50207 Eigenvalues --- 0.50428 0.50662 0.51353 0.53070 0.55063 Eigenvalues --- 0.55630 0.55767 0.55936 0.56129 0.56499 Eigenvalues --- 0.56638 0.57062 0.63052 0.84551 1.08974 RFO step: Lambda=-5.86261115D-04 EMin= 1.48493310D-02 Quartic linear search produced a step of -0.18744. Iteration 1 RMS(Cart)= 0.04676874 RMS(Int)= 0.00048888 Iteration 2 RMS(Cart)= 0.00101606 RMS(Int)= 0.00005575 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00005575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70253 -0.00058 0.00006 -0.00166 -0.00160 2.70094 R2 2.05944 0.00038 -0.00035 0.00164 0.00129 2.06073 R3 2.07014 0.00025 -0.00026 0.00104 0.00077 2.07092 R4 2.07023 0.00023 -0.00026 0.00099 0.00072 2.07095 R5 2.56028 0.00099 -0.00010 0.00166 0.00157 2.56185 R6 2.65428 -0.00143 -0.00005 -0.00174 -0.00179 2.65249 R7 2.66219 -0.00156 -0.00025 -0.00186 -0.00211 2.66008 R8 2.62880 -0.00081 -0.00004 -0.00106 -0.00110 2.62770 R9 2.04650 0.00027 -0.00026 0.00109 0.00083 2.04733 R10 2.67083 -0.00048 0.00026 -0.00064 -0.00038 2.67046 R11 2.05355 0.00034 -0.00020 0.00112 0.00092 2.05447 R12 2.67598 0.00050 -0.00043 0.00151 0.00109 2.67706 R13 2.75569 0.00037 0.00057 -0.00208 -0.00150 2.75419 R14 2.61659 -0.00021 0.00025 -0.00069 -0.00045 2.61614 R15 2.04501 -0.00115 -0.00097 0.00047 -0.00051 2.04450 R16 2.05114 0.00035 -0.00035 0.00145 0.00110 2.05224 R17 2.57889 0.00312 0.00090 0.00116 0.00206 2.58095 R18 2.06065 0.00007 -0.00011 0.00025 0.00015 2.06080 R19 2.77869 -0.00051 0.00013 -0.00292 -0.00279 2.77590 R20 2.04731 0.00067 -0.00017 0.00262 0.00246 2.04977 R21 2.85908 -0.00269 -0.00152 -0.00414 -0.00566 2.85342 R22 2.33527 0.00163 -0.00016 0.00325 0.00309 2.33836 R23 2.65840 -0.00092 0.00006 -0.00140 -0.00134 2.65706 R24 2.65714 -0.00108 0.00001 -0.00155 -0.00154 2.65560 R25 2.63169 -0.00063 0.00000 -0.00067 -0.00066 2.63103 R26 2.04958 0.00025 -0.00021 0.00093 0.00071 2.05029 R27 2.64463 -0.00081 -0.00002 -0.00078 -0.00080 2.64383 R28 2.05251 0.00025 -0.00018 0.00084 0.00066 2.05317 R29 2.64019 -0.00076 0.00012 -0.00104 -0.00092 2.63926 R30 2.05254 0.00024 -0.00023 0.00093 0.00071 2.05324 R31 2.63883 -0.00067 -0.00004 -0.00074 -0.00078 2.63805 R32 2.05224 0.00022 -0.00024 0.00088 0.00064 2.05289 R33 2.04867 0.00045 -0.00008 0.00175 0.00167 2.05034 A1 1.84303 0.00033 0.00005 0.00145 0.00150 1.84453 A2 1.94029 -0.00000 -0.00002 0.00024 0.00022 1.94052 A3 1.94054 -0.00005 -0.00011 0.00023 0.00012 1.94065 A4 1.91387 -0.00022 0.00036 -0.00215 -0.00179 1.91208 A5 1.91377 -0.00021 0.00036 -0.00212 -0.00175 1.91202 A6 1.91124 0.00016 -0.00060 0.00218 0.00159 1.91282 A7 2.07107 0.00013 0.00055 -0.00103 -0.00048 2.07059 A8 2.17507 0.00029 0.00013 0.00095 0.00107 2.17615 A9 2.02062 0.00053 -0.00011 0.00188 0.00176 2.02239 A10 2.08749 -0.00082 -0.00001 -0.00283 -0.00284 2.08465 A11 2.07881 0.00054 -0.00017 0.00191 0.00175 2.08056 A12 2.11403 -0.00004 -0.00010 0.00099 0.00089 2.11493 A13 2.09034 -0.00050 0.00027 -0.00290 -0.00264 2.08770 A14 2.13559 0.00094 0.00039 0.00131 0.00171 2.13730 A15 2.07064 -0.00072 0.00048 -0.00371 -0.00323 2.06741 A16 2.07695 -0.00022 -0.00088 0.00240 0.00152 2.07847 A17 2.04780 -0.00169 -0.00051 -0.00302 -0.00353 2.04427 A18 2.03031 -0.00306 -0.00253 0.00106 -0.00147 2.02884 A19 2.20507 0.00475 0.00305 0.00195 0.00500 2.21007 A20 2.11042 0.00024 0.00034 0.00039 0.00073 2.11115 A21 2.06938 0.00047 -0.00037 0.00310 0.00273 2.07211 A22 2.10337 -0.00071 0.00003 -0.00350 -0.00347 2.09990 A23 2.10625 0.00079 -0.00004 0.00223 0.00218 2.10843 A24 2.06550 -0.00028 -0.00002 0.00025 0.00023 2.06573 A25 2.11144 -0.00051 0.00006 -0.00248 -0.00242 2.10902 A26 2.38423 0.00725 0.00542 0.00144 0.00685 2.39108 A27 1.93948 -0.00383 -0.00264 -0.00125 -0.00391 1.93556 A28 1.95945 -0.00342 -0.00278 -0.00011 -0.00291 1.95654 A29 2.29066 0.00742 0.00425 0.00738 0.01157 2.30223 A30 1.98782 -0.00314 -0.00252 0.00041 -0.00218 1.98565 A31 2.00470 -0.00429 -0.00176 -0.00787 -0.00970 1.99500 A32 2.04585 -0.00084 -0.00231 0.00081 -0.00189 2.04396 A33 2.17148 0.00295 0.00275 -0.00022 0.00215 2.17363 A34 2.06578 -0.00208 -0.00065 0.00008 -0.00095 2.06483 A35 2.04736 0.00064 -0.00008 0.00442 0.00434 2.05170 A36 2.16397 -0.00066 -0.00025 -0.00395 -0.00419 2.15977 A37 2.07147 0.00003 0.00034 -0.00041 -0.00007 2.07139 A38 2.10904 -0.00000 -0.00008 -0.00027 -0.00035 2.10868 A39 2.06280 0.00059 -0.00076 0.00515 0.00439 2.06719 A40 2.11134 -0.00058 0.00085 -0.00489 -0.00403 2.10730 A41 2.09364 0.00003 -0.00014 0.00073 0.00059 2.09423 A42 2.09352 -0.00002 -0.00004 -0.00046 -0.00051 2.09301 A43 2.09602 -0.00001 0.00018 -0.00026 -0.00008 2.09594 A44 2.09118 -0.00011 0.00011 -0.00060 -0.00049 2.09069 A45 2.09672 0.00002 -0.00010 0.00018 0.00007 2.09679 A46 2.09527 0.00010 -0.00002 0.00045 0.00043 2.09570 A47 2.09834 0.00002 0.00014 -0.00043 -0.00030 2.09804 A48 2.09699 -0.00005 0.00026 -0.00050 -0.00025 2.09674 A49 2.08785 0.00003 -0.00041 0.00097 0.00055 2.08840 A50 2.10251 0.00005 -0.00036 0.00100 0.00063 2.10315 A51 2.10408 0.00025 -0.00082 0.00225 0.00143 2.10551 A52 2.07612 -0.00029 0.00119 -0.00320 -0.00201 2.07411 D1 -3.13637 -0.00003 0.00016 -0.00279 -0.00262 -3.13899 D2 -1.06191 -0.00010 0.00062 -0.00437 -0.00375 -1.06567 D3 1.07235 0.00006 -0.00024 -0.00124 -0.00148 1.07087 D4 -0.00301 0.00000 -0.00020 0.00069 0.00049 -0.00252 D5 3.13773 -0.00001 0.00021 -0.00123 -0.00102 3.13671 D6 3.14146 -0.00002 0.00042 -0.00204 -0.00162 3.13984 D7 -0.00055 -0.00001 0.00006 -0.00029 -0.00023 -0.00078 D8 0.00076 -0.00000 -0.00001 -0.00006 -0.00007 0.00070 D9 -3.14125 0.00000 -0.00037 0.00170 0.00132 -3.13993 D10 -3.14090 0.00002 -0.00006 0.00055 0.00050 -3.14040 D11 -0.00097 -0.00000 -0.00004 -0.00028 -0.00032 -0.00129 D12 -0.00012 0.00000 0.00034 -0.00126 -0.00092 -0.00105 D13 3.13981 -0.00001 0.00035 -0.00209 -0.00174 3.13807 D14 -0.00015 -0.00000 -0.00040 0.00134 0.00094 0.00079 D15 3.13992 0.00000 -0.00046 0.00220 0.00174 -3.14152 D16 -3.14132 -0.00001 -0.00004 -0.00040 -0.00043 3.14143 D17 -0.00126 -0.00000 -0.00010 0.00047 0.00037 -0.00088 D18 -0.00107 0.00001 0.00046 -0.00126 -0.00080 -0.00187 D19 -3.14045 -0.00005 0.00026 -0.00134 -0.00108 -3.14153 D20 -3.14114 0.00000 0.00052 -0.00212 -0.00160 3.14045 D21 0.00267 -0.00005 0.00032 -0.00221 -0.00188 0.00079 D22 0.00172 -0.00001 -0.00012 -0.00010 -0.00022 0.00150 D23 -3.13613 0.00002 -0.00053 0.00298 0.00246 -3.13367 D24 3.14085 0.00004 0.00010 -0.00001 0.00009 3.14093 D25 0.00300 0.00006 -0.00032 0.00307 0.00276 0.00576 D26 -3.13542 0.00030 -0.00048 0.00943 0.00894 -3.12648 D27 0.01582 -0.00009 -0.00076 -0.00226 -0.00302 0.01280 D28 0.00861 0.00025 -0.00070 0.00934 0.00864 0.01725 D29 -3.12333 -0.00013 -0.00098 -0.00234 -0.00332 -3.12665 D30 -0.00116 -0.00000 -0.00027 0.00134 0.00107 -0.00009 D31 -3.14104 0.00002 -0.00029 0.00219 0.00190 -3.13914 D32 3.13662 -0.00002 0.00015 -0.00179 -0.00163 3.13498 D33 -0.00327 -0.00000 0.00013 -0.00094 -0.00080 -0.00407 D34 0.01768 -0.00065 0.00287 -0.04102 -0.03817 -0.02049 D35 -3.12026 -0.00037 -0.00164 -0.01151 -0.01314 -3.13339 D36 -3.13364 -0.00026 0.00315 -0.02925 -0.02611 3.12343 D37 0.01161 0.00002 -0.00136 0.00026 -0.00108 0.01053 D38 3.05318 0.00069 -0.00341 0.02329 0.01991 3.07309 D39 -0.07578 -0.00113 0.00421 -0.03966 -0.03552 -0.11130 D40 -0.09209 0.00041 0.00115 -0.00643 -0.00522 -0.09731 D41 3.06213 -0.00141 0.00876 -0.06938 -0.06064 3.00149 D42 2.82088 -0.00096 0.00689 -0.05019 -0.04324 2.77763 D43 -0.35129 -0.00092 0.00718 -0.04757 -0.04034 -0.39162 D44 -0.33256 0.00079 -0.00013 0.00882 0.00864 -0.32392 D45 2.77846 0.00082 0.00016 0.01145 0.01155 2.79001 D46 3.13354 -0.00009 0.00011 -0.00160 -0.00148 3.13206 D47 -0.01426 -0.00003 0.00079 -0.00207 -0.00127 -0.01553 D48 0.02084 -0.00011 -0.00015 -0.00401 -0.00416 0.01669 D49 -3.12696 -0.00005 0.00053 -0.00447 -0.00394 -3.13090 D50 -3.12061 0.00010 -0.00074 0.00506 0.00433 -3.11629 D51 -0.01249 0.00012 -0.00018 0.00656 0.00639 -0.00610 D52 -0.00998 0.00014 -0.00046 0.00780 0.00734 -0.00265 D53 3.09814 0.00016 0.00011 0.00929 0.00940 3.10754 D54 -0.01538 0.00002 0.00040 -0.00065 -0.00025 -0.01563 D55 3.12843 0.00002 0.00061 -0.00161 -0.00100 3.12743 D56 3.13259 -0.00004 -0.00030 -0.00021 -0.00050 3.13209 D57 -0.00678 -0.00004 -0.00008 -0.00117 -0.00125 -0.00803 D58 -0.00120 0.00002 -0.00002 0.00157 0.00155 0.00035 D59 -3.13719 -0.00003 0.00060 -0.00381 -0.00321 -3.14040 D60 3.13817 0.00002 -0.00024 0.00254 0.00230 3.14047 D61 0.00218 -0.00003 0.00038 -0.00284 -0.00246 -0.00028 D62 0.01196 0.00001 -0.00059 0.00222 0.00163 0.01359 D63 -3.12515 -0.00006 0.00050 -0.00583 -0.00533 -3.13048 D64 -3.13523 0.00007 -0.00121 0.00760 0.00639 -3.12884 D65 0.01084 -0.00001 -0.00012 -0.00045 -0.00057 0.01027 D66 -0.00626 -0.00010 0.00083 -0.00698 -0.00615 -0.01241 D67 -3.11491 -0.00013 0.00031 -0.00856 -0.00825 -3.12316 D68 3.13088 -0.00002 -0.00025 0.00102 0.00077 3.13165 D69 0.02223 -0.00005 -0.00077 -0.00055 -0.00132 0.02090 Item Value Threshold Converged? Maximum Force 0.007421 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.145372 0.001800 NO RMS Displacement 0.047191 0.001200 NO Predicted change in Energy=-2.758626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104439 -0.009539 -0.424680 2 8 0 -0.026522 -0.034445 0.998363 3 6 0 1.098499 -0.021375 1.754673 4 6 0 2.404920 0.012416 1.242497 5 6 0 3.479546 0.024884 2.124860 6 6 0 3.309402 0.003833 3.527566 7 6 0 1.980257 -0.028777 4.016630 8 6 0 0.902014 -0.041083 3.148405 9 1 0 -0.116154 -0.063804 3.525516 10 1 0 1.819999 -0.037922 5.086559 11 6 0 4.529202 0.020591 4.325052 12 6 0 4.856148 -0.002742 5.650918 13 6 0 4.029648 -0.035575 6.864845 14 6 0 4.751867 -0.146811 8.186217 15 6 0 4.061961 0.262469 9.340997 16 6 0 4.659044 0.178592 10.595950 17 6 0 5.954272 -0.335265 10.721216 18 6 0 6.644231 -0.762340 9.584482 19 6 0 6.051710 -0.662689 8.324404 20 1 0 6.600872 -1.017121 7.458370 21 1 0 7.646220 -1.171847 9.676439 22 1 0 6.422098 -0.402833 11.699539 23 1 0 4.117444 0.511267 11.477117 24 1 0 3.054858 0.650753 9.230858 25 8 0 2.796383 0.064857 6.876864 26 1 0 5.923885 0.032842 5.838602 27 1 0 5.411595 0.060796 3.685508 28 1 0 4.486117 0.051167 1.714889 29 1 0 2.588514 0.029768 0.174905 30 1 0 -0.913826 -0.023197 -0.814705 31 1 0 0.613325 0.901391 -0.759640 32 1 0 0.648109 -0.889015 -0.787922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429273 0.000000 3 C 2.395386 1.355672 0.000000 4 C 2.841158 2.444117 1.403639 0.000000 5 C 4.229975 3.683073 2.410096 1.390518 0.000000 6 C 5.088440 4.186493 2.834057 2.457581 1.413144 7 C 4.821235 3.624518 2.427757 2.806751 2.414444 8 C 3.661155 2.341987 1.407652 2.427771 2.774106 9 H 3.956723 2.528913 2.147806 3.402029 3.859891 10 H 5.772149 4.485866 3.409149 3.888634 3.395541 11 C 6.491486 5.641321 4.286996 3.743633 2.437753 12 C 7.713085 6.744460 5.413040 5.044098 3.785351 13 C 8.279199 7.132190 5.891154 5.852593 4.772183 14 C 9.785959 8.631968 7.397810 7.331355 6.195832 15 C 10.540609 9.295343 8.149540 8.270068 7.243500 16 C 11.926195 10.682397 9.533397 9.622670 8.554193 17 C 12.591967 11.419030 10.201762 10.127432 8.952726 18 C 11.979938 10.897257 9.623414 9.389394 8.141309 19 C 10.599204 9.539942 8.252694 7.994264 6.747084 20 H 10.264568 9.306970 7.987477 7.569877 6.266960 21 H 12.659464 11.639315 10.341693 10.000254 8.707450 22 H 13.677142 12.499424 11.286567 11.209812 10.025769 23 H 12.570928 11.281602 10.194296 10.388890 9.386597 24 H 10.117825 8.816937 7.757090 8.040137 7.146137 25 O 7.782329 6.521919 5.396952 5.648193 4.801026 26 H 8.549646 7.670709 6.321848 5.788584 4.445980 27 H 6.713010 6.066542 4.726275 3.874369 2.483893 28 H 4.876530 4.569972 3.388628 2.134487 1.087176 29 H 2.555714 2.742374 2.172193 1.083402 2.143895 30 H 1.090490 2.018576 3.263611 3.904795 5.286310 31 H 1.095882 2.091833 2.721885 2.829955 4.159787 32 H 1.095901 2.091944 2.724048 2.832236 4.163718 6 7 8 9 10 6 C 0.000000 7 C 1.416641 0.000000 8 C 2.437478 1.384404 0.000000 9 H 3.426224 2.153453 1.086000 0.000000 10 H 2.156507 1.081903 2.144562 2.487209 0.000000 11 C 1.457455 2.568011 3.813763 4.714415 2.814799 12 C 2.626992 3.307918 4.679660 5.407850 3.088355 13 C 3.414343 3.508900 4.857371 5.323494 2.836346 14 C 4.879183 5.008114 6.341301 6.739929 4.267973 15 C 5.867641 5.724264 6.958851 7.168188 4.818390 16 C 7.198203 7.106782 8.344427 8.535356 6.201649 17 C 7.671956 7.799884 9.108200 9.418166 6.994997 18 C 6.956604 7.300119 8.655424 9.105044 6.635459 19 C 5.565444 5.961166 7.327806 7.837764 5.364826 20 H 5.227556 5.845723 7.211479 7.841849 5.425962 21 H 7.615697 8.089696 9.454003 9.965744 7.503175 22 H 8.754164 8.882396 10.184503 10.472742 8.064986 23 H 8.006609 7.779337 8.944917 9.026739 6.813157 24 H 5.745505 5.367001 6.489192 6.566341 4.378855 25 O 3.388909 2.975864 4.183451 4.441954 2.041833 26 H 3.489591 4.344603 5.697527 6.468522 4.172824 27 H 2.108888 3.448441 4.542596 5.531468 3.856456 28 H 2.161642 3.403489 3.861252 4.946967 4.299335 29 H 3.429386 3.890020 3.419210 4.307038 4.971874 30 H 6.057368 5.631833 4.359339 4.413100 6.503762 31 H 5.143402 5.054352 4.030436 4.452674 6.042881 32 H 5.148116 5.059481 4.034616 4.457670 6.050389 11 12 13 14 15 11 C 0.000000 12 C 1.365781 0.000000 13 C 2.589065 1.468945 0.000000 14 C 3.871201 2.541529 1.509966 0.000000 15 C 5.043464 3.783881 2.494234 1.406058 0.000000 16 C 6.274232 4.952280 3.789875 2.433376 1.392282 17 C 6.562649 5.198496 4.320368 2.812029 2.417257 18 C 5.722581 4.387158 3.841960 2.432090 2.788841 19 C 4.333558 3.002071 2.571443 1.405283 2.418364 20 H 3.896966 2.709227 2.815474 2.169336 3.409942 21 H 6.306746 5.035487 4.719721 3.413025 3.875139 22 H 7.625313 6.260838 5.406752 3.898545 3.402293 23 H 7.180692 5.895293 4.645406 3.415492 2.151276 24 H 5.161175 4.060501 2.649392 2.146444 1.084966 25 O 3.084860 2.397946 1.237406 2.362864 2.777173 26 H 2.058185 1.084691 2.155456 2.630057 3.973194 27 H 1.090529 2.043379 3.468033 4.553540 5.817796 28 H 2.610698 3.953752 5.170874 6.479808 7.640817 29 H 4.581493 5.927051 6.843715 8.300144 9.286681 30 H 7.486359 8.665870 9.133104 10.636351 11.312751 31 H 6.477962 7.740430 8.407256 9.912347 10.692249 32 H 6.483268 7.742850 8.409995 9.895800 10.750595 16 17 18 19 20 16 C 0.000000 17 C 1.399055 0.000000 18 C 2.418551 1.396638 0.000000 19 C 2.794136 2.421034 1.395997 0.000000 20 H 3.878767 3.395464 2.141762 1.084995 0.000000 21 H 3.404763 2.157341 1.086341 2.151674 2.456933 22 H 2.159705 1.086529 2.156862 3.405326 4.289152 23 H 1.086489 2.159153 3.404232 3.880613 4.965250 24 H 2.158663 3.405877 3.873690 3.395278 4.300899 25 O 4.161015 4.991132 4.777173 3.636186 3.997870 26 H 4.924777 4.896565 3.896516 2.584438 2.045577 27 H 6.952297 7.067712 6.082339 4.738411 4.100095 28 H 8.883659 9.133386 8.200595 6.829815 6.212971 29 H 10.625790 11.076382 10.276985 8.881867 8.381161 30 H 12.700419 13.429282 12.876865 11.508734 11.220621 31 H 12.076411 12.722621 12.088867 10.702441 10.347324 32 H 12.116927 12.685513 11.981498 10.596444 10.171191 21 22 23 24 25 21 H 0.000000 22 H 2.486523 0.000000 23 H 4.304368 2.489274 0.000000 24 H 4.959942 4.306128 2.488820 0.000000 25 O 5.734804 6.051673 4.806955 2.439543 0.000000 26 H 4.375695 5.898188 5.940116 4.485592 3.295494 27 H 6.511851 8.090783 7.911190 6.054186 4.126028 28 H 8.652647 10.180736 9.780016 7.674490 5.431517 29 H 10.830670 12.153218 11.415317 9.089190 6.705274 30 H 13.588888 14.510900 13.292412 10.822107 8.540119 31 H 12.754281 13.808476 12.734570 10.287563 7.986346 32 H 12.591918 13.766336 12.822958 10.418218 8.017100 26 27 28 29 30 26 H 0.000000 27 H 2.213377 0.000000 28 H 4.367210 2.177141 0.000000 29 H 6.572836 4.505006 2.443952 0.000000 30 H 9.540646 7.763371 5.963535 3.639851 0.000000 31 H 8.514295 6.594645 4.673830 2.352546 1.786081 32 H 8.520238 6.603372 4.677425 2.352949 1.786056 31 32 31 H 0.000000 32 H 1.790968 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.553692 -0.277604 0.118375 2 8 0 5.347992 -1.040813 0.199767 3 6 0 4.161430 -0.395266 0.084934 4 6 0 4.020004 0.987821 -0.108123 5 6 0 2.744424 1.531353 -0.213055 6 6 0 1.574819 0.742434 -0.131767 7 6 0 1.747213 -0.650272 0.061942 8 6 0 3.011883 -1.203475 0.167531 9 1 0 3.141799 -2.271716 0.313748 10 1 0 0.869194 -1.279694 0.120445 11 6 0 0.308393 1.452380 -0.259512 12 6 0 -1.020324 1.137460 -0.233143 13 6 0 -1.722195 -0.143012 -0.073247 14 6 0 -3.229848 -0.097273 -0.003346 15 6 0 -3.930861 -1.279589 -0.299503 16 6 0 -5.321571 -1.316966 -0.244928 17 6 0 -6.037846 -0.173914 0.126201 18 6 0 -5.353334 1.002188 0.440565 19 6 0 -3.959771 1.044172 0.369665 20 1 0 -3.449726 1.964190 0.635439 21 1 0 -5.903337 1.890056 0.739434 22 1 0 -7.123134 -0.200728 0.170652 23 1 0 -5.849056 -2.234797 -0.489475 24 1 0 -3.362871 -2.161285 -0.577260 25 8 0 -1.166356 -1.247938 -0.036439 26 1 0 -1.674665 1.989850 -0.380871 27 1 0 0.474290 2.518813 -0.415880 28 1 0 2.649109 2.603981 -0.362503 29 1 0 4.885472 1.635849 -0.177288 30 1 0 7.365806 -0.996306 0.232858 31 1 0 6.640855 0.222733 -0.852719 32 1 0 6.606523 0.466428 0.921259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8061049 0.1374549 0.1286096 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1124.7398781066 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001715 -0.000181 0.000203 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19584075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2551 12. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2294 1386. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -768.564177759 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000049793 -0.000020870 0.000262571 2 8 -0.000044318 -0.000003830 -0.000233195 3 6 0.000371649 0.000090958 0.000256007 4 6 -0.000340751 0.000004175 0.000389447 5 6 -0.000222345 -0.000041933 0.000298161 6 6 0.000386291 -0.000170445 0.000205089 7 6 0.000189749 -0.000143774 -0.000086530 8 6 0.000275300 -0.000141190 -0.000252315 9 1 0.000044214 -0.000027650 0.000041528 10 1 -0.000044080 0.000197576 0.000039611 11 6 -0.000263358 0.000598565 -0.000318235 12 6 -0.000640562 -0.000837317 -0.000230454 13 6 0.001870095 0.001566335 0.000945467 14 6 -0.000825876 -0.000181364 -0.000557462 15 6 0.000321980 -0.000209270 -0.000322981 16 6 0.000243831 -0.000128690 -0.000123318 17 6 -0.000132628 0.000119602 -0.000238331 18 6 -0.000116801 0.000402472 -0.000031555 19 6 -0.000256415 -0.000267487 0.000189983 20 1 -0.000104784 -0.000016313 -0.000014539 21 1 -0.000042231 -0.000088535 0.000003383 22 1 -0.000069510 -0.000101947 0.000014160 23 1 -0.000007031 0.000021632 0.000006355 24 1 -0.000008267 -0.000036084 0.000098822 25 8 -0.000514945 -0.000537837 -0.000349611 26 1 -0.000061176 -0.000019106 0.000084009 27 1 -0.000034228 0.000027770 -0.000026483 28 1 0.000013317 -0.000048117 0.000021943 29 1 0.000040670 -0.000019736 0.000010277 30 1 0.000050317 -0.000003600 -0.000038218 31 1 -0.000015301 -0.000002998 -0.000020729 32 1 -0.000013015 0.000019008 -0.000022857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870095 RMS 0.000358439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418482 RMS 0.000292815 Search for a local minimum. Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 7 8 9 10 DE= -2.78D-04 DEPred=-2.76D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0626D-01 3.3775D-01 Trust test= 1.01D+00 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 -1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01444 0.01512 0.02026 0.02176 0.02542 Eigenvalues --- 0.02659 0.02692 0.02700 0.02761 0.02769 Eigenvalues --- 0.02779 0.02787 0.02800 0.02800 0.02810 Eigenvalues --- 0.02812 0.02817 0.02824 0.02826 0.02832 Eigenvalues --- 0.02836 0.02840 0.02860 0.02866 0.02871 Eigenvalues --- 0.02881 0.05416 0.10122 0.10712 0.15143 Eigenvalues --- 0.15982 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16055 0.16179 0.16518 0.21734 0.21978 Eigenvalues --- 0.22000 0.22009 0.23015 0.23466 0.23820 Eigenvalues --- 0.24119 0.24849 0.24999 0.25007 0.25895 Eigenvalues --- 0.29665 0.31918 0.31986 0.32178 0.33149 Eigenvalues --- 0.33178 0.33220 0.33269 0.33302 0.33381 Eigenvalues --- 0.33478 0.33687 0.33736 0.33881 0.34653 Eigenvalues --- 0.42840 0.44038 0.49920 0.50143 0.50204 Eigenvalues --- 0.50430 0.50682 0.51428 0.53062 0.55118 Eigenvalues --- 0.55618 0.55760 0.55926 0.56103 0.56497 Eigenvalues --- 0.56647 0.57065 0.63788 0.92381 1.09287 RFO step: Lambda=-4.71355250D-05 EMin= 1.44404800D-02 Quartic linear search produced a step of -0.08483. Iteration 1 RMS(Cart)= 0.02067718 RMS(Int)= 0.00007268 Iteration 2 RMS(Cart)= 0.00018600 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 -0.00018 0.00014 -0.00060 -0.00047 2.70047 R2 2.06073 -0.00003 -0.00011 0.00002 -0.00009 2.06064 R3 2.07092 -0.00000 -0.00007 0.00005 -0.00002 2.07090 R4 2.07095 -0.00001 -0.00006 0.00001 -0.00005 2.07090 R5 2.56185 0.00009 -0.00013 0.00043 0.00030 2.56215 R6 2.65249 -0.00040 0.00015 -0.00093 -0.00078 2.65171 R7 2.66008 -0.00039 0.00018 -0.00095 -0.00077 2.65931 R8 2.62770 -0.00018 0.00009 -0.00042 -0.00032 2.62738 R9 2.04733 -0.00000 -0.00007 0.00007 0.00000 2.04734 R10 2.67046 -0.00055 0.00003 -0.00086 -0.00082 2.66963 R11 2.05447 0.00000 -0.00008 0.00010 0.00003 2.05449 R12 2.67706 -0.00033 -0.00009 -0.00024 -0.00033 2.67673 R13 2.75419 -0.00101 0.00013 -0.00153 -0.00140 2.75279 R14 2.61614 -0.00031 0.00004 -0.00050 -0.00046 2.61568 R15 2.04450 0.00004 0.00004 -0.00031 -0.00026 2.04424 R16 2.05224 -0.00003 -0.00009 0.00005 -0.00004 2.05220 R17 2.58095 -0.00059 -0.00017 -0.00029 -0.00047 2.58048 R18 2.06080 -0.00001 -0.00001 -0.00004 -0.00006 2.06074 R19 2.77590 -0.00053 0.00024 -0.00096 -0.00072 2.77518 R20 2.04977 -0.00005 -0.00021 0.00008 -0.00013 2.04964 R21 2.85342 -0.00129 0.00048 -0.00273 -0.00225 2.85117 R22 2.33836 0.00047 -0.00026 0.00083 0.00056 2.33892 R23 2.65706 -0.00047 0.00011 -0.00091 -0.00080 2.65626 R24 2.65560 -0.00034 0.00013 -0.00069 -0.00056 2.65504 R25 2.63103 -0.00016 0.00006 -0.00033 -0.00027 2.63076 R26 2.05029 -0.00002 -0.00006 0.00002 -0.00004 2.05025 R27 2.64383 -0.00035 0.00007 -0.00065 -0.00058 2.64325 R28 2.05317 0.00002 -0.00006 0.00010 0.00005 2.05321 R29 2.63926 -0.00026 0.00008 -0.00051 -0.00044 2.63883 R30 2.05324 -0.00001 -0.00006 0.00003 -0.00003 2.05322 R31 2.63805 -0.00024 0.00007 -0.00044 -0.00038 2.63767 R32 2.05289 -0.00001 -0.00005 0.00003 -0.00002 2.05287 R33 2.05034 -0.00004 -0.00014 0.00002 -0.00012 2.05022 A1 1.84453 0.00007 -0.00013 0.00056 0.00043 1.84496 A2 1.94052 0.00001 -0.00002 0.00020 0.00018 1.94070 A3 1.94065 0.00003 -0.00001 0.00025 0.00024 1.94089 A4 1.91208 -0.00004 0.00015 -0.00052 -0.00037 1.91171 A5 1.91202 -0.00004 0.00015 -0.00052 -0.00037 1.91165 A6 1.91282 -0.00002 -0.00013 0.00002 -0.00012 1.91270 A7 2.07059 -0.00002 0.00004 -0.00009 -0.00005 2.07054 A8 2.17615 0.00001 -0.00009 0.00023 0.00014 2.17629 A9 2.02239 0.00003 -0.00015 0.00038 0.00023 2.02262 A10 2.08465 -0.00004 0.00024 -0.00061 -0.00037 2.08428 A11 2.08056 0.00007 -0.00015 0.00046 0.00031 2.08087 A12 2.11493 0.00001 -0.00008 0.00027 0.00020 2.11513 A13 2.08770 -0.00008 0.00022 -0.00073 -0.00051 2.08719 A14 2.13730 -0.00011 -0.00014 0.00019 0.00005 2.13735 A15 2.06741 0.00008 0.00027 -0.00030 -0.00003 2.06738 A16 2.07847 0.00003 -0.00013 0.00011 -0.00002 2.07845 A17 2.04427 0.00009 0.00030 -0.00060 -0.00030 2.04397 A18 2.02884 0.00046 0.00012 0.00025 0.00037 2.02921 A19 2.21007 -0.00054 -0.00042 0.00036 -0.00007 2.21000 A20 2.11115 -0.00002 -0.00006 0.00015 0.00009 2.11125 A21 2.07211 0.00005 -0.00023 0.00067 0.00044 2.07255 A22 2.09990 -0.00002 0.00029 -0.00084 -0.00054 2.09936 A23 2.10843 -0.00000 -0.00019 0.00040 0.00022 2.10865 A24 2.06573 0.00006 -0.00002 0.00031 0.00029 2.06602 A25 2.10902 -0.00006 0.00021 -0.00071 -0.00051 2.10851 A26 2.39108 -0.00142 -0.00058 -0.00140 -0.00199 2.38909 A27 1.93556 0.00067 0.00033 0.00061 0.00093 1.93650 A28 1.95654 0.00075 0.00025 0.00077 0.00101 1.95755 A29 2.30223 -0.00100 -0.00098 0.00061 -0.00036 2.30186 A30 1.98565 0.00060 0.00018 0.00035 0.00054 1.98619 A31 1.99500 0.00040 0.00082 -0.00105 -0.00022 1.99478 A32 2.04396 0.00078 0.00016 0.00274 0.00293 2.04690 A33 2.17363 -0.00075 -0.00018 -0.00128 -0.00143 2.17220 A34 2.06483 0.00000 0.00008 -0.00139 -0.00128 2.06355 A35 2.05170 0.00021 -0.00037 0.00102 0.00065 2.05235 A36 2.15977 -0.00024 0.00036 -0.00091 -0.00056 2.15921 A37 2.07139 0.00002 0.00001 -0.00016 -0.00016 2.07124 A38 2.10868 -0.00000 0.00003 0.00007 0.00010 2.10878 A39 2.06719 0.00010 -0.00037 0.00106 0.00068 2.06787 A40 2.10730 -0.00009 0.00034 -0.00112 -0.00078 2.10653 A41 2.09423 0.00001 -0.00005 0.00013 0.00008 2.09431 A42 2.09301 -0.00001 0.00004 -0.00015 -0.00010 2.09291 A43 2.09594 0.00000 0.00001 0.00002 0.00002 2.09596 A44 2.09069 -0.00003 0.00004 -0.00020 -0.00016 2.09053 A45 2.09679 -0.00001 -0.00001 -0.00007 -0.00007 2.09672 A46 2.09570 0.00004 -0.00004 0.00027 0.00023 2.09593 A47 2.09804 -0.00002 0.00003 -0.00004 -0.00002 2.09802 A48 2.09674 0.00002 0.00002 0.00003 0.00005 2.09679 A49 2.08840 0.00000 -0.00005 0.00001 -0.00003 2.08837 A50 2.10315 0.00002 -0.00005 0.00021 0.00016 2.10331 A51 2.10551 -0.00010 -0.00012 -0.00018 -0.00030 2.10521 A52 2.07411 0.00008 0.00017 -0.00002 0.00015 2.07426 D1 -3.13899 -0.00001 0.00022 -0.00110 -0.00087 -3.13987 D2 -1.06567 -0.00001 0.00032 -0.00128 -0.00096 -1.06663 D3 1.07087 -0.00001 0.00013 -0.00094 -0.00082 1.07005 D4 -0.00252 -0.00002 -0.00004 -0.00072 -0.00076 -0.00328 D5 3.13671 0.00000 0.00009 -0.00029 -0.00021 3.13650 D6 3.13984 0.00003 0.00014 0.00055 0.00068 3.14053 D7 -0.00078 -0.00001 0.00002 -0.00038 -0.00036 -0.00114 D8 0.00070 0.00000 0.00001 0.00010 0.00011 0.00081 D9 -3.13993 -0.00003 -0.00011 -0.00082 -0.00094 -3.14086 D10 -3.14040 0.00001 -0.00004 0.00042 0.00037 -3.14003 D11 -0.00129 -0.00002 0.00003 -0.00073 -0.00070 -0.00199 D12 -0.00105 0.00003 0.00008 0.00082 0.00090 -0.00015 D13 3.13807 0.00000 0.00015 -0.00032 -0.00018 3.13789 D14 0.00079 -0.00002 -0.00008 -0.00053 -0.00061 0.00018 D15 -3.14152 -0.00006 -0.00015 -0.00160 -0.00175 3.13992 D16 3.14143 0.00001 0.00004 0.00038 0.00042 -3.14134 D17 -0.00088 -0.00002 -0.00003 -0.00069 -0.00072 -0.00160 D18 -0.00187 0.00001 0.00007 0.00005 0.00011 -0.00176 D19 -3.14153 -0.00008 0.00009 -0.00287 -0.00278 3.13888 D20 3.14045 0.00005 0.00014 0.00112 0.00126 -3.14148 D21 0.00079 -0.00005 0.00016 -0.00179 -0.00164 -0.00085 D22 0.00150 0.00003 0.00002 0.00089 0.00090 0.00240 D23 -3.13367 0.00006 -0.00021 0.00252 0.00231 -3.13136 D24 3.14093 0.00013 -0.00001 0.00415 0.00414 -3.13811 D25 0.00576 0.00016 -0.00023 0.00578 0.00555 0.01131 D26 -3.12648 0.00027 -0.00076 0.01070 0.00994 -3.11655 D27 0.01280 0.00001 0.00026 -0.00003 0.00023 0.01303 D28 0.01725 0.00016 -0.00073 0.00746 0.00673 0.02398 D29 -3.12665 -0.00009 0.00028 -0.00326 -0.00298 -3.12963 D30 -0.00009 -0.00005 -0.00009 -0.00133 -0.00142 -0.00151 D31 -3.13914 -0.00002 -0.00016 -0.00016 -0.00032 -3.13946 D32 3.13498 -0.00008 0.00014 -0.00299 -0.00285 3.13213 D33 -0.00407 -0.00005 0.00007 -0.00182 -0.00175 -0.00582 D34 -0.02049 -0.00031 0.00324 -0.01569 -0.01245 -0.03293 D35 -3.13339 -0.00033 0.00111 -0.01136 -0.01025 3.13954 D36 3.12343 -0.00005 0.00222 -0.00487 -0.00266 3.12078 D37 0.01053 -0.00008 0.00009 -0.00055 -0.00046 0.01007 D38 3.07309 -0.00060 -0.00169 -0.01021 -0.01190 3.06119 D39 -0.11130 0.00015 0.00301 -0.00807 -0.00505 -0.11635 D40 -0.09731 -0.00057 0.00044 -0.01453 -0.01409 -0.11140 D41 3.00149 0.00018 0.00514 -0.01239 -0.00725 2.99424 D42 2.77763 0.00028 0.00367 -0.00408 -0.00041 2.77722 D43 -0.39162 0.00019 0.00342 -0.00630 -0.00288 -0.39450 D44 -0.32392 -0.00040 -0.00073 -0.00608 -0.00681 -0.33073 D45 2.79001 -0.00049 -0.00098 -0.00830 -0.00927 2.78074 D46 3.13206 -0.00003 0.00013 -0.00161 -0.00148 3.13058 D47 -0.01553 -0.00002 0.00011 -0.00082 -0.00072 -0.01625 D48 0.01669 0.00006 0.00035 0.00051 0.00086 0.01755 D49 -3.13090 0.00007 0.00033 0.00129 0.00163 -3.12928 D50 -3.11629 -0.00001 -0.00037 0.00130 0.00094 -3.11535 D51 -0.00610 0.00001 -0.00054 0.00189 0.00135 -0.00475 D52 -0.00265 -0.00009 -0.00062 -0.00092 -0.00154 -0.00419 D53 3.10754 -0.00008 -0.00080 -0.00033 -0.00113 3.10641 D54 -0.01563 -0.00001 0.00002 -0.00012 -0.00009 -0.01573 D55 3.12743 0.00001 0.00008 0.00025 0.00033 3.12776 D56 3.13209 -0.00002 0.00004 -0.00093 -0.00088 3.13121 D57 -0.00803 -0.00001 0.00011 -0.00056 -0.00046 -0.00849 D58 0.00035 -0.00001 -0.00013 0.00012 -0.00001 0.00033 D59 -3.14040 0.00007 0.00027 0.00139 0.00167 -3.13874 D60 3.14047 -0.00002 -0.00020 -0.00024 -0.00044 3.14003 D61 -0.00028 0.00005 0.00021 0.00103 0.00124 0.00096 D62 0.01359 -0.00003 -0.00014 -0.00053 -0.00067 0.01292 D63 -3.13048 0.00008 0.00045 0.00147 0.00192 -3.12856 D64 -3.12884 -0.00011 -0.00054 -0.00181 -0.00235 -3.13119 D65 0.01027 0.00001 0.00005 0.00019 0.00024 0.01051 D66 -0.01241 0.00008 0.00052 0.00094 0.00146 -0.01095 D67 -3.12316 0.00007 0.00070 0.00037 0.00107 -3.12209 D68 3.13165 -0.00003 -0.00007 -0.00105 -0.00111 3.13054 D69 0.02090 -0.00005 0.00011 -0.00162 -0.00151 0.01940 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.084534 0.001800 NO RMS Displacement 0.020701 0.001200 NO Predicted change in Energy=-2.600857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102223 -0.033743 -0.418043 2 8 0 -0.025842 -0.052240 1.005114 3 6 0 1.100646 -0.026953 1.759210 4 6 0 2.405500 0.012927 1.244613 5 6 0 3.481753 0.037164 2.124476 6 6 0 3.314823 0.022976 3.527216 7 6 0 1.986990 -0.015397 4.018908 8 6 0 0.907380 -0.040616 3.153054 9 1 0 -0.109665 -0.068037 3.532815 10 1 0 1.828261 -0.017333 5.088961 11 6 0 4.535388 0.048289 4.321942 12 6 0 4.862484 0.023796 5.647495 13 6 0 4.035920 -0.006548 6.860979 14 6 0 4.752264 -0.135944 8.182532 15 6 0 4.065629 0.274853 9.338207 16 6 0 4.657885 0.172916 10.593951 17 6 0 5.944680 -0.360964 10.718933 18 6 0 6.631117 -0.789863 9.581038 19 6 0 6.043253 -0.672887 8.320490 20 1 0 6.588803 -1.029939 7.453332 21 1 0 7.625918 -1.216581 9.672662 22 1 0 6.408007 -0.444020 11.698190 23 1 0 4.118623 0.506843 11.476108 24 1 0 3.064384 0.678254 9.229192 25 8 0 2.803123 0.103065 6.871494 26 1 0 5.930124 0.058155 5.835575 27 1 0 5.417029 0.088466 3.681409 28 1 0 4.487299 0.066397 1.712162 29 1 0 2.587282 0.025023 0.176637 30 1 0 -0.916412 -0.057836 -0.806464 31 1 0 0.602846 0.879548 -0.758942 32 1 0 0.652361 -0.910528 -0.777949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429027 0.000000 3 C 2.395270 1.355830 0.000000 4 C 2.841071 2.443978 1.403226 0.000000 5 C 4.229734 3.682959 2.409813 1.390348 0.000000 6 C 5.088131 4.186490 2.833887 2.457081 1.412709 7 C 4.820706 3.624335 2.427339 2.805827 2.413700 8 C 3.660746 2.341941 1.407246 2.426804 2.773340 9 H 3.956684 2.529140 2.147607 3.401247 3.859115 10 H 5.771184 4.485167 3.408337 3.887562 3.394875 11 C 6.490542 5.640591 4.286107 3.742677 2.437032 12 C 7.710651 6.741899 5.410431 5.042049 3.783947 13 C 8.273987 7.126790 5.885940 5.848266 4.769011 14 C 9.777689 8.622797 7.389537 7.325584 6.192270 15 C 10.535095 9.289110 8.143919 8.266251 7.241224 16 C 11.918925 10.673977 9.526099 9.618158 8.551826 17 C 12.580683 11.406170 10.190823 10.120688 8.949257 18 C 11.965776 10.881437 9.609846 9.380634 8.136510 19 C 10.586137 9.525431 8.239963 7.985714 6.742110 20 H 10.248252 9.289184 7.971756 7.558822 6.260126 21 H 12.642286 11.620306 10.325556 9.989818 8.701787 22 H 13.665077 12.485583 11.274988 11.202952 10.022500 23 H 12.565608 11.275232 10.188780 10.385675 9.385053 24 H 10.116841 8.815814 7.755915 8.039297 7.145781 25 O 7.775019 6.514720 5.389878 5.641633 4.795733 26 H 8.548720 7.669359 6.320432 5.788088 4.446034 27 H 6.713240 6.066894 4.726451 3.874660 2.484344 28 H 4.876135 4.569731 3.388266 2.134327 1.087190 29 H 2.555897 2.742401 2.171940 1.083404 2.143433 30 H 1.090445 2.018653 3.263764 3.904743 5.286141 31 H 1.095873 2.091739 2.722249 2.831047 4.160747 32 H 1.095872 2.091874 2.723755 2.831434 4.162649 6 7 8 9 10 6 C 0.000000 7 C 1.416465 0.000000 8 C 2.437175 1.384159 0.000000 9 H 3.425701 2.152909 1.085979 0.000000 10 H 2.156511 1.081764 2.143898 2.485904 0.000000 11 C 1.456712 2.567142 3.812695 4.713043 2.814456 12 C 2.625041 3.304890 4.676455 5.403940 3.085475 13 C 3.410986 3.503649 4.851559 5.316608 2.830886 14 C 4.874778 4.999704 6.331497 6.727765 4.258408 15 C 5.864705 5.718385 6.951990 7.159136 4.811161 16 C 7.194793 7.099319 8.335396 8.523334 6.192566 17 C 7.667095 7.789292 9.095028 9.401127 6.982805 18 C 6.950344 7.287318 8.639532 9.085162 6.621403 19 C 5.559140 5.948880 7.312958 7.819595 5.351512 20 H 5.219384 5.831060 7.193728 7.820817 5.410950 21 H 7.608453 8.074979 9.435408 9.942641 7.487411 22 H 8.749325 8.871330 10.170495 10.454413 8.052207 23 H 8.004068 7.773444 8.937841 9.016917 6.805597 24 H 5.744967 5.365538 6.487595 6.563554 4.376454 25 O 3.384146 2.969403 4.176276 4.434003 2.035258 26 H 3.488490 4.342119 5.695053 6.465113 4.169941 27 H 2.108871 3.448168 4.542329 5.530906 3.856378 28 H 2.161252 3.402839 3.860498 4.946204 4.298869 29 H 3.428659 3.889091 3.418398 4.306520 4.970799 30 H 6.057281 5.631674 4.359392 4.413648 6.503146 31 H 5.143898 5.054170 4.030281 4.452502 6.041856 32 H 5.147288 5.058886 4.034176 4.457933 6.049891 11 12 13 14 15 11 C 0.000000 12 C 1.365534 0.000000 13 C 2.588278 1.468562 0.000000 14 C 3.871063 2.542455 1.508773 0.000000 15 C 5.043305 3.784094 2.493337 1.405634 0.000000 16 C 6.274443 4.952932 3.788685 2.432950 1.392139 17 C 6.563161 5.199872 4.318887 2.811729 2.416920 18 C 5.722995 4.388948 3.840229 2.431773 2.788246 19 C 4.333837 3.004078 2.569741 1.404989 2.417634 20 H 3.896755 2.711381 2.813437 2.168833 3.409053 21 H 6.307256 5.037566 4.717821 3.412646 3.874519 22 H 7.626146 6.262460 5.405256 3.898237 3.401916 23 H 7.180951 5.895710 4.644333 3.415014 2.151104 24 H 5.161571 4.060793 2.649768 2.146475 1.084946 25 O 3.082849 2.396962 1.237704 2.361164 2.776347 26 H 2.058269 1.084625 2.154913 2.633104 3.973881 27 H 1.090499 2.043819 3.467875 4.555478 5.818968 28 H 2.610286 3.953406 5.169079 6.478953 7.640538 29 H 4.580307 5.925102 6.839589 8.295023 9.283442 30 H 7.485581 8.663480 9.127863 10.627419 11.306890 31 H 6.478523 7.740753 8.404425 9.909533 10.691536 32 H 6.481213 7.738503 8.403503 9.884301 10.742073 16 17 18 19 20 16 C 0.000000 17 C 1.398746 0.000000 18 C 2.417970 1.396407 0.000000 19 C 2.793430 2.420648 1.395797 0.000000 20 H 3.877988 3.395080 2.141625 1.084931 0.000000 21 H 3.404217 2.157156 1.086330 2.151465 2.456800 22 H 2.159371 1.086515 2.156784 3.405038 4.288917 23 H 1.086513 2.158909 3.403727 3.879934 4.964495 24 H 2.158050 3.405203 3.873079 3.394846 4.300364 25 O 4.159532 4.988736 4.774147 3.633198 3.994197 26 H 4.926856 4.901332 3.903719 2.592687 2.057899 27 H 6.954615 7.071573 6.086961 4.742667 4.105032 28 H 8.884066 9.133921 8.200509 6.829168 6.211225 29 H 10.622133 11.070733 10.269343 8.874298 8.371106 30 H 12.692340 13.416454 12.860842 11.494195 11.202566 31 H 12.076045 12.720679 12.084791 10.697859 10.340178 32 H 12.105296 12.668424 11.961133 10.578270 10.149365 21 22 23 24 25 21 H 0.000000 22 H 2.486548 0.000000 23 H 4.303920 2.488924 0.000000 24 H 4.959300 4.305260 2.487857 0.000000 25 O 5.731261 6.049090 4.805834 2.440869 0.000000 26 H 4.384507 5.903457 5.941252 4.484822 3.294432 27 H 6.517473 8.095329 7.913168 6.054807 4.124241 28 H 8.652544 10.181866 9.780826 7.674946 5.427385 29 H 10.821457 12.147598 11.412940 9.088625 6.698790 30 H 13.569310 14.496987 13.286535 10.821412 8.532987 31 H 12.748948 13.806950 12.735621 10.288951 7.979205 32 H 12.567396 13.747696 12.813502 10.415612 8.010439 26 27 28 29 30 26 H 0.000000 27 H 2.214637 0.000000 28 H 4.368564 2.177801 0.000000 29 H 6.572616 4.504989 2.443280 0.000000 30 H 9.539664 7.763690 5.963137 3.639948 0.000000 31 H 8.517173 6.596885 4.675099 2.354465 1.785803 32 H 8.516562 6.601964 4.675659 2.351682 1.785762 31 32 31 H 0.000000 32 H 1.790862 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.548197 -0.282713 0.144964 2 8 0 5.340989 -1.043822 0.218987 3 6 0 4.156217 -0.396800 0.092682 4 6 0 4.018235 0.985598 -0.104753 5 6 0 2.744582 1.530942 -0.220841 6 6 0 1.573396 0.744380 -0.147445 7 6 0 1.742283 -0.648004 0.050337 8 6 0 3.004990 -1.202603 0.168177 9 1 0 3.131592 -2.270749 0.317801 10 1 0 0.863428 -1.276707 0.100931 11 6 0 0.309497 1.455876 -0.282881 12 6 0 -1.019139 1.141768 -0.255551 13 6 0 -1.720925 -0.138782 -0.099473 14 6 0 -3.226468 -0.095884 -0.010619 15 6 0 -3.930165 -1.275326 -0.309843 16 6 0 -5.319813 -1.314931 -0.236621 17 6 0 -6.032038 -0.177158 0.156700 18 6 0 -5.344495 0.995989 0.474451 19 6 0 -3.952221 1.040001 0.385666 20 1 0 -3.439249 1.957168 0.655367 21 1 0 -5.890999 1.879412 0.792269 22 1 0 -7.116475 -0.206349 0.217180 23 1 0 -5.849553 -2.230841 -0.483594 24 1 0 -3.365817 -2.153913 -0.604298 25 8 0 -1.164101 -1.243847 -0.073199 26 1 0 -1.673558 1.994406 -0.400993 27 1 0 0.476944 2.522219 -0.437993 28 1 0 2.652222 2.603610 -0.371959 29 1 0 4.884950 1.632576 -0.167903 30 1 0 7.358584 -1.001714 0.268983 31 1 0 6.644506 0.213843 -0.827195 32 1 0 6.595530 0.464289 0.945392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7987565 0.1376758 0.1288679 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1125.1591228152 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000497 -0.000005 0.000140 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19599408. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 5.56D-15 for 2450 421. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2531 373. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -768.564216480 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000018654 -0.000007543 0.000115893 2 8 -0.000005970 0.000005584 -0.000096536 3 6 0.000123314 0.000009949 0.000055397 4 6 -0.000137292 -0.000014882 0.000044884 5 6 -0.000028708 -0.000031204 0.000081263 6 6 0.000139380 -0.000079870 0.000131436 7 6 0.000080299 -0.000046172 -0.000014761 8 6 0.000022705 -0.000068103 -0.000076972 9 1 0.000006997 -0.000019695 0.000018515 10 1 -0.000016521 0.000133386 0.000037478 11 6 -0.000132515 0.000105352 -0.000170430 12 6 -0.000192506 -0.000365836 0.000045292 13 6 0.000830878 0.000607638 0.000675196 14 6 -0.000437784 -0.000054605 -0.000505135 15 6 0.000045539 -0.000040179 -0.000103102 16 6 0.000075223 -0.000046165 0.000012596 17 6 -0.000041108 0.000048911 -0.000051982 18 6 0.000016483 0.000125630 -0.000016528 19 6 -0.000028879 -0.000155735 -0.000005309 20 1 -0.000072598 0.000012752 -0.000137711 21 1 -0.000009294 -0.000040530 -0.000000850 22 1 -0.000020689 -0.000043540 0.000008228 23 1 -0.000002918 0.000015967 -0.000006685 24 1 -0.000007425 -0.000004090 0.000025651 25 8 -0.000317745 -0.000169067 -0.000197620 26 1 0.000111651 0.000034274 0.000159237 27 1 -0.000016220 0.000099282 -0.000004513 28 1 0.000008723 -0.000012416 0.000012690 29 1 0.000005711 -0.000000045 -0.000007779 30 1 -0.000007429 -0.000003945 -0.000006502 31 1 0.000017117 0.000009417 -0.000007002 32 1 0.000010234 -0.000004521 -0.000014337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830878 RMS 0.000166751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897610 RMS 0.000136740 Search for a local minimum. Step number 11 out of a maximum of 164 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 3 5 4 7 8 9 10 11 DE= -3.87D-05 DEPred=-2.60D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 5.6803D-01 1.0124D-01 Trust test= 1.49D+00 RLast= 3.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00895 0.01488 0.02026 0.02185 0.02333 Eigenvalues --- 0.02624 0.02661 0.02704 0.02762 0.02774 Eigenvalues --- 0.02782 0.02798 0.02802 0.02807 0.02810 Eigenvalues --- 0.02814 0.02820 0.02826 0.02827 0.02832 Eigenvalues --- 0.02834 0.02844 0.02865 0.02871 0.02872 Eigenvalues --- 0.02889 0.04730 0.10122 0.10709 0.15004 Eigenvalues --- 0.15969 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16023 0.16149 0.16515 0.21543 0.21972 Eigenvalues --- 0.22000 0.22017 0.23009 0.23511 0.23787 Eigenvalues --- 0.24134 0.24857 0.24984 0.25074 0.25585 Eigenvalues --- 0.30590 0.31917 0.31986 0.32167 0.33150 Eigenvalues --- 0.33178 0.33217 0.33269 0.33302 0.33391 Eigenvalues --- 0.33520 0.33642 0.33734 0.33809 0.34440 Eigenvalues --- 0.40942 0.43330 0.49748 0.50111 0.50216 Eigenvalues --- 0.50399 0.50742 0.51456 0.53165 0.55188 Eigenvalues --- 0.55586 0.55865 0.55948 0.56026 0.56533 Eigenvalues --- 0.56666 0.57071 0.66347 0.94266 1.08506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-4.88098831D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.78566 -1.78566 Iteration 1 RMS(Cart)= 0.03969465 RMS(Int)= 0.00026258 Iteration 2 RMS(Cart)= 0.00066642 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70047 -0.00009 -0.00083 0.00008 -0.00075 2.69972 R2 2.06064 0.00001 -0.00015 0.00032 0.00016 2.06080 R3 2.07090 0.00002 -0.00003 0.00021 0.00018 2.07108 R4 2.07090 0.00001 -0.00010 0.00022 0.00012 2.07102 R5 2.56215 0.00001 0.00053 -0.00027 0.00026 2.56241 R6 2.65171 -0.00012 -0.00139 0.00039 -0.00100 2.65071 R7 2.65931 -0.00007 -0.00137 0.00052 -0.00085 2.65846 R8 2.62738 0.00001 -0.00057 0.00026 -0.00031 2.62707 R9 2.04734 0.00001 0.00001 0.00010 0.00011 2.04744 R10 2.66963 -0.00011 -0.00147 0.00071 -0.00076 2.66887 R11 2.05449 0.00000 0.00005 0.00005 0.00009 2.05458 R12 2.67673 -0.00008 -0.00059 0.00029 -0.00030 2.67643 R13 2.75279 -0.00031 -0.00251 0.00078 -0.00173 2.75106 R14 2.61568 -0.00003 -0.00083 0.00034 -0.00049 2.61520 R15 2.04424 0.00004 -0.00047 0.00063 0.00016 2.04440 R16 2.05220 0.00000 -0.00007 0.00015 0.00008 2.05228 R17 2.58048 -0.00011 -0.00084 0.00055 -0.00028 2.58020 R18 2.06074 -0.00001 -0.00010 -0.00000 -0.00010 2.06064 R19 2.77518 -0.00027 -0.00129 -0.00015 -0.00144 2.77374 R20 2.04964 0.00014 -0.00022 0.00098 0.00076 2.05040 R21 2.85117 -0.00090 -0.00403 -0.00052 -0.00455 2.84662 R22 2.33892 0.00030 0.00101 -0.00002 0.00099 2.33991 R23 2.65626 -0.00013 -0.00143 0.00039 -0.00104 2.65522 R24 2.65504 -0.00011 -0.00099 0.00024 -0.00075 2.65430 R25 2.63076 0.00001 -0.00048 0.00025 -0.00023 2.63053 R26 2.05025 0.00000 -0.00007 0.00016 0.00009 2.05035 R27 2.64325 -0.00003 -0.00104 0.00054 -0.00051 2.64274 R28 2.05321 0.00000 0.00008 -0.00002 0.00006 2.05328 R29 2.63883 -0.00001 -0.00078 0.00039 -0.00039 2.63843 R30 2.05322 0.00000 -0.00005 0.00010 0.00005 2.05327 R31 2.63767 -0.00006 -0.00067 0.00016 -0.00051 2.63716 R32 2.05287 0.00001 -0.00004 0.00012 0.00008 2.05295 R33 2.05022 0.00007 -0.00022 0.00058 0.00036 2.05058 A1 1.84496 0.00001 0.00077 -0.00039 0.00038 1.84533 A2 1.94070 -0.00000 0.00033 -0.00019 0.00013 1.94083 A3 1.94089 0.00001 0.00043 -0.00010 0.00032 1.94122 A4 1.91171 0.00000 -0.00066 0.00035 -0.00031 1.91140 A5 1.91165 -0.00001 -0.00066 0.00024 -0.00042 1.91122 A6 1.91270 -0.00001 -0.00021 0.00010 -0.00011 1.91260 A7 2.07054 -0.00003 -0.00009 -0.00027 -0.00036 2.07019 A8 2.17629 -0.00003 0.00025 -0.00027 -0.00002 2.17626 A9 2.02262 0.00001 0.00041 -0.00010 0.00031 2.02292 A10 2.08428 0.00002 -0.00066 0.00037 -0.00029 2.08400 A11 2.08087 -0.00000 0.00056 -0.00034 0.00022 2.08109 A12 2.11513 0.00000 0.00035 -0.00002 0.00033 2.11546 A13 2.08719 -0.00000 -0.00091 0.00035 -0.00055 2.08664 A14 2.13735 -0.00002 0.00008 0.00009 0.00017 2.13752 A15 2.06738 0.00003 -0.00006 -0.00023 -0.00029 2.06710 A16 2.07845 -0.00001 -0.00003 0.00014 0.00011 2.07856 A17 2.04397 0.00003 -0.00054 0.00010 -0.00044 2.04353 A18 2.02921 0.00011 0.00066 -0.00006 0.00059 2.02981 A19 2.21000 -0.00013 -0.00013 -0.00003 -0.00017 2.20983 A20 2.11125 -0.00001 0.00016 -0.00007 0.00009 2.11134 A21 2.07255 0.00001 0.00079 0.00000 0.00079 2.07334 A22 2.09936 -0.00000 -0.00097 0.00007 -0.00090 2.09846 A23 2.10865 -0.00001 0.00039 -0.00015 0.00024 2.10889 A24 2.06602 0.00002 0.00052 0.00000 0.00052 2.06654 A25 2.10851 -0.00002 -0.00091 0.00014 -0.00077 2.10775 A26 2.38909 -0.00041 -0.00355 0.00101 -0.00257 2.38652 A27 1.93650 0.00019 0.00167 -0.00046 0.00117 1.93767 A28 1.95755 0.00022 0.00180 -0.00052 0.00123 1.95878 A29 2.30186 -0.00026 -0.00065 0.00054 -0.00011 2.30175 A30 1.98619 0.00028 0.00096 0.00102 0.00198 1.98816 A31 1.99478 -0.00001 -0.00040 -0.00154 -0.00194 1.99284 A32 2.04690 -0.00028 0.00524 -0.00532 -0.00009 2.04680 A33 2.17220 -0.00008 -0.00256 0.00147 -0.00110 2.17109 A34 2.06355 0.00037 -0.00228 0.00361 0.00132 2.06487 A35 2.05235 0.00038 0.00117 0.00185 0.00302 2.05537 A36 2.15921 -0.00051 -0.00100 -0.00267 -0.00367 2.15554 A37 2.07124 0.00012 -0.00028 0.00084 0.00056 2.07179 A38 2.10878 -0.00009 0.00017 -0.00078 -0.00060 2.10818 A39 2.06787 0.00007 0.00122 0.00015 0.00137 2.06924 A40 2.10653 0.00002 -0.00139 0.00062 -0.00077 2.10576 A41 2.09431 0.00001 0.00014 0.00012 0.00026 2.09457 A42 2.09291 -0.00001 -0.00018 -0.00015 -0.00034 2.09257 A43 2.09596 0.00001 0.00004 0.00003 0.00008 2.09604 A44 2.09053 0.00002 -0.00029 0.00037 0.00009 2.09062 A45 2.09672 -0.00001 -0.00013 -0.00003 -0.00016 2.09656 A46 2.09593 -0.00001 0.00041 -0.00034 0.00007 2.09600 A47 2.09802 -0.00005 -0.00003 -0.00035 -0.00038 2.09764 A48 2.09679 0.00003 0.00009 0.00015 0.00025 2.09704 A49 2.08837 0.00002 -0.00006 0.00020 0.00013 2.08850 A50 2.10331 -0.00001 0.00029 -0.00021 0.00008 2.10339 A51 2.10521 -0.00014 -0.00054 -0.00079 -0.00134 2.10387 A52 2.07426 0.00015 0.00028 0.00099 0.00127 2.07553 D1 -3.13987 -0.00000 -0.00156 0.00078 -0.00078 -3.14065 D2 -1.06663 0.00001 -0.00172 0.00086 -0.00086 -1.06749 D3 1.07005 -0.00000 -0.00146 0.00079 -0.00067 1.06938 D4 -0.00328 0.00000 -0.00136 0.00121 -0.00015 -0.00343 D5 3.13650 -0.00000 -0.00037 -0.00024 -0.00060 3.13590 D6 3.14053 0.00001 0.00122 -0.00087 0.00035 3.14088 D7 -0.00114 -0.00001 -0.00065 -0.00009 -0.00073 -0.00188 D8 0.00081 0.00001 0.00019 0.00062 0.00082 0.00162 D9 -3.14086 -0.00000 -0.00167 0.00140 -0.00027 -3.14113 D10 -3.14003 0.00001 0.00067 0.00025 0.00091 -3.13911 D11 -0.00199 -0.00000 -0.00125 0.00067 -0.00058 -0.00257 D12 -0.00015 0.00001 0.00160 -0.00112 0.00049 0.00034 D13 3.13789 -0.00001 -0.00031 -0.00070 -0.00101 3.13688 D14 0.00018 -0.00001 -0.00109 0.00069 -0.00041 -0.00023 D15 3.13992 -0.00003 -0.00312 0.00053 -0.00259 3.13733 D16 -3.14134 0.00001 0.00074 -0.00008 0.00066 -3.14068 D17 -0.00160 -0.00002 -0.00128 -0.00024 -0.00152 -0.00313 D18 -0.00176 -0.00001 0.00020 -0.00145 -0.00125 -0.00301 D19 3.13888 -0.00007 -0.00496 -0.00132 -0.00628 3.13259 D20 -3.14148 0.00001 0.00224 -0.00130 0.00095 -3.14053 D21 -0.00085 -0.00004 -0.00292 -0.00116 -0.00408 -0.00493 D22 0.00240 0.00003 0.00162 0.00094 0.00256 0.00496 D23 -3.13136 0.00005 0.00413 0.00093 0.00506 -3.12629 D24 -3.13811 0.00009 0.00739 0.00079 0.00817 -3.12994 D25 0.01131 0.00011 0.00991 0.00078 0.01068 0.02199 D26 -3.11655 0.00017 0.01775 0.00059 0.01833 -3.09821 D27 0.01303 0.00007 0.00041 0.00465 0.00506 0.01809 D28 0.02398 0.00011 0.01202 0.00074 0.01275 0.03674 D29 -3.12963 0.00001 -0.00532 0.00480 -0.00052 -3.13015 D30 -0.00151 -0.00003 -0.00254 0.00031 -0.00223 -0.00374 D31 -3.13946 -0.00001 -0.00058 -0.00012 -0.00070 -3.14016 D32 3.13213 -0.00005 -0.00509 0.00033 -0.00476 3.12736 D33 -0.00582 -0.00003 -0.00313 -0.00011 -0.00323 -0.00906 D34 -0.03293 -0.00014 -0.02223 0.00275 -0.01948 -0.05241 D35 3.13954 -0.00018 -0.01830 0.00194 -0.01636 3.12319 D36 3.12078 -0.00003 -0.00474 -0.00134 -0.00609 3.11469 D37 0.01007 -0.00008 -0.00082 -0.00215 -0.00297 0.00710 D38 3.06119 -0.00040 -0.02125 -0.00192 -0.02317 3.03803 D39 -0.11635 -0.00002 -0.00902 -0.00992 -0.01894 -0.13528 D40 -0.11140 -0.00035 -0.02517 -0.00107 -0.02624 -0.13764 D41 2.99424 0.00002 -0.01294 -0.00907 -0.02201 2.97223 D42 2.77722 0.00014 -0.00074 -0.00399 -0.00473 2.77249 D43 -0.39450 0.00011 -0.00514 -0.00300 -0.00814 -0.40264 D44 -0.33073 -0.00020 -0.01216 0.00352 -0.00864 -0.33937 D45 2.78074 -0.00023 -0.01656 0.00451 -0.01205 2.76868 D46 3.13058 -0.00003 -0.00265 -0.00028 -0.00294 3.12763 D47 -0.01625 -0.00002 -0.00128 -0.00086 -0.00215 -0.01839 D48 0.01755 0.00002 0.00154 -0.00116 0.00038 0.01792 D49 -3.12928 0.00002 0.00291 -0.00173 0.00117 -3.12810 D50 -3.11535 0.00000 0.00167 0.00108 0.00275 -3.11260 D51 -0.00475 0.00001 0.00240 0.00074 0.00314 -0.00161 D52 -0.00419 -0.00003 -0.00275 0.00210 -0.00066 -0.00485 D53 3.10641 -0.00002 -0.00202 0.00176 -0.00026 3.10615 D54 -0.01573 -0.00000 -0.00017 -0.00005 -0.00022 -0.01595 D55 3.12776 0.00000 0.00059 -0.00051 0.00008 3.12784 D56 3.13121 -0.00001 -0.00158 0.00054 -0.00104 3.13017 D57 -0.00849 -0.00001 -0.00081 0.00007 -0.00074 -0.00923 D58 0.00033 0.00000 -0.00002 0.00035 0.00033 0.00066 D59 -3.13874 0.00003 0.00298 -0.00120 0.00178 -3.13696 D60 3.14003 -0.00000 -0.00079 0.00082 0.00003 3.14006 D61 0.00096 0.00002 0.00221 -0.00073 0.00148 0.00244 D62 0.01292 -0.00001 -0.00120 0.00060 -0.00060 0.01232 D63 -3.12856 0.00003 0.00342 -0.00166 0.00176 -3.12681 D64 -3.13119 -0.00004 -0.00420 0.00214 -0.00205 -3.13325 D65 0.01051 0.00000 0.00043 -0.00012 0.00031 0.01082 D66 -0.01095 0.00003 0.00261 -0.00184 0.00077 -0.01017 D67 -3.12209 0.00002 0.00190 -0.00147 0.00043 -3.12166 D68 3.13054 -0.00002 -0.00199 0.00041 -0.00158 3.12896 D69 0.01940 -0.00002 -0.00270 0.00078 -0.00192 0.01748 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.161357 0.001800 NO RMS Displacement 0.039840 0.001200 NO Predicted change in Energy=-2.450384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106375 -0.081994 -0.411476 2 8 0 -0.021255 -0.086163 1.011435 3 6 0 1.105287 -0.038127 1.764592 4 6 0 2.408794 0.012327 1.248956 5 6 0 3.485164 0.059682 2.127475 6 6 0 3.319696 0.059384 3.530053 7 6 0 1.992733 0.011954 4.022846 8 6 0 0.913316 -0.037817 3.158226 9 1 0 -0.102885 -0.072767 3.539739 10 1 0 1.833458 0.025010 5.092825 11 6 0 4.539602 0.100382 4.323460 12 6 0 4.864719 0.074589 5.649320 13 6 0 4.036648 0.046463 6.860907 14 6 0 4.747341 -0.116057 8.179102 15 6 0 4.074571 0.298502 9.340902 16 6 0 4.665752 0.161968 10.593730 17 6 0 5.936324 -0.410849 10.708908 18 6 0 6.608334 -0.843616 9.564142 19 6 0 6.021852 -0.692401 8.306898 20 1 0 6.554176 -1.052960 7.432761 21 1 0 7.589705 -1.301967 9.647988 22 1 0 6.397693 -0.522258 11.686302 23 1 0 4.137645 0.499183 11.481409 24 1 0 3.084898 0.731733 9.240528 25 8 0 2.805583 0.179126 6.869975 26 1 0 5.932101 0.108719 5.841179 27 1 0 5.421263 0.144200 3.683285 28 1 0 4.489995 0.094421 1.713715 29 1 0 2.590287 0.013927 0.180805 30 1 0 -0.911815 -0.124170 -0.799761 31 1 0 0.594584 0.834117 -0.762951 32 1 0 0.668133 -0.955297 -0.761978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428629 0.000000 3 C 2.394790 1.355968 0.000000 4 C 2.840257 2.443615 1.402696 0.000000 5 C 4.228777 3.682633 2.409370 1.390183 0.000000 6 C 5.087344 4.186475 2.833719 2.456697 1.412305 7 C 4.819790 3.624137 2.426887 2.804920 2.412895 8 C 3.660038 2.341895 1.406794 2.425754 2.772428 9 H 3.956763 2.529657 2.147563 3.400509 3.858255 10 H 5.769887 4.484425 3.407544 3.886709 3.394501 11 C 6.488943 5.639656 4.285033 3.741747 2.436360 12 C 7.707113 6.738587 5.407138 5.039707 3.782432 13 C 8.267472 7.120428 5.879835 5.843379 4.765469 14 C 9.764105 8.609057 7.376759 7.315204 6.184349 15 C 10.535664 9.289983 8.144350 8.266578 7.241406 16 C 11.914780 10.670050 9.522112 9.614627 8.548785 17 C 12.560230 11.385919 10.172444 10.105110 8.937034 18 C 11.931827 10.847765 9.579422 9.354737 8.116291 19 C 10.553459 9.492652 8.209899 7.960237 6.722030 20 H 10.200439 9.241451 7.927699 7.520537 6.229195 21 H 12.596879 11.575618 10.285567 9.955548 8.675221 22 H 13.642974 12.463782 11.255411 11.186389 10.009629 23 H 12.570983 11.280932 10.193156 10.388891 9.386958 24 H 10.133850 8.833748 7.771818 8.052322 7.155934 25 O 7.770034 6.510290 5.385456 5.637475 4.792432 26 H 8.548167 7.668563 6.319673 5.788912 4.447641 27 H 6.713141 6.067360 4.726761 3.875348 2.485190 28 H 4.874801 4.569156 3.387684 2.134043 1.087239 29 H 2.555350 2.742283 2.171708 1.083461 2.142994 30 H 1.090530 2.018656 3.263742 3.904141 5.285446 31 H 1.095966 2.091559 2.722150 2.830983 4.160500 32 H 1.095938 2.091803 2.723207 2.830203 4.161103 6 7 8 9 10 6 C 0.000000 7 C 1.416307 0.000000 8 C 2.436876 1.383902 0.000000 9 H 3.425145 2.152251 1.086020 0.000000 10 H 2.156928 1.081848 2.143194 2.484163 0.000000 11 C 1.455798 2.566073 3.811406 4.711357 2.814395 12 C 2.622712 3.301158 4.672447 5.398994 3.082318 13 C 3.407165 3.497624 4.844807 5.308494 2.824999 14 C 4.866478 4.987857 6.317837 6.711949 4.246848 15 C 5.864553 5.718206 6.952131 7.158385 4.810773 16 C 7.191517 7.095354 8.331110 8.517851 6.188748 17 C 7.655313 7.773937 9.076483 9.379943 6.968778 18 C 6.931146 7.262351 8.609199 9.051415 6.598987 19 C 5.539411 5.923092 7.282474 7.786023 5.328000 20 H 5.189441 5.793818 7.149927 7.773858 5.377964 21 H 7.583889 8.043302 9.396235 9.899373 7.459541 22 H 8.737092 8.855373 10.150919 10.431973 8.037766 23 H 8.005406 7.776130 8.942037 9.021050 6.807945 24 H 5.754711 5.379137 6.504027 6.580895 4.389646 25 O 3.381379 2.965605 4.171908 4.428669 2.031512 26 H 3.488324 4.339853 5.692795 6.461473 4.167243 27 H 2.108853 3.447841 4.542070 5.530271 3.856599 28 H 2.160998 3.402235 3.859628 4.945388 4.298882 29 H 3.428056 3.888233 3.417593 4.306173 4.969995 30 H 6.056952 5.631382 4.359384 4.414552 6.502411 31 H 5.143571 5.053179 4.029577 4.452195 6.039832 32 H 5.146056 5.058130 4.033594 4.458485 6.049603 11 12 13 14 15 11 C 0.000000 12 C 1.365383 0.000000 13 C 2.587374 1.467799 0.000000 14 C 3.867296 2.539669 1.506365 0.000000 15 C 5.042839 3.781831 2.493058 1.405083 0.000000 16 C 6.271841 4.949183 3.787226 2.431950 1.392018 17 C 6.556381 5.194556 4.315670 2.810783 2.416763 18 C 5.712752 4.382822 3.835791 2.431250 2.788230 19 C 4.323580 2.998325 2.564731 1.404593 2.417221 20 H 3.880265 2.703016 2.806010 2.167825 3.408209 21 H 6.294466 5.030885 4.712780 3.412190 3.874528 22 H 7.619162 6.257107 5.402075 3.897322 3.401683 23 H 7.180309 5.892553 4.643726 3.414012 2.150819 24 H 5.166461 4.061573 2.652926 2.146879 1.084996 25 O 3.081843 2.396031 1.238226 2.360375 2.780299 26 H 2.059756 1.085025 2.153245 2.630601 3.966673 27 H 1.090445 2.044476 3.467563 4.553490 5.817733 28 H 2.610223 3.953453 5.167340 6.473929 7.641217 29 H 4.579181 5.922953 6.834968 8.285079 9.283935 30 H 7.484368 8.660167 9.121526 10.613487 11.308216 31 H 6.478666 7.741327 8.401870 9.904975 10.699768 32 H 6.477994 7.731541 8.393973 9.863426 10.735176 16 17 18 19 20 16 C 0.000000 17 C 1.398477 0.000000 18 C 2.417618 1.396199 0.000000 19 C 2.792589 2.419967 1.395526 0.000000 20 H 3.877360 3.395171 2.142322 1.085120 0.000000 21 H 3.403973 2.157153 1.086372 2.151338 2.457957 22 H 2.159051 1.086542 2.156665 3.404494 4.289376 23 H 1.086547 2.158741 3.403428 3.879127 4.963901 24 H 2.157519 3.404741 3.873119 3.394926 4.299888 25 O 4.162556 4.988688 4.771316 3.628869 3.985814 26 H 4.918659 4.895380 3.901882 2.594150 2.066302 27 H 6.951644 7.066310 6.080247 4.736919 4.095760 28 H 8.882010 9.124727 8.185138 6.814377 6.187472 29 H 10.618779 11.055195 10.243393 8.849176 8.333159 30 H 12.688687 13.395098 12.825005 11.459924 11.152493 31 H 12.083062 12.715646 12.067677 10.679309 10.307642 32 H 12.090547 12.634535 11.913321 10.534511 10.090034 21 22 23 24 25 21 H 0.000000 22 H 2.486677 0.000000 23 H 4.303753 2.488602 0.000000 24 H 4.959359 4.304523 2.486746 0.000000 25 O 5.727025 6.049149 4.810629 2.450084 0.000000 26 H 4.385142 5.897488 5.931671 4.477754 3.292186 27 H 6.509318 8.089862 7.911032 6.056958 4.122862 28 H 8.631963 10.172123 9.782424 7.683317 5.425074 29 H 10.786719 12.130965 11.416367 9.101564 6.694672 30 H 13.521039 14.473741 13.293335 10.840373 8.528534 31 H 12.723294 13.802164 12.751071 10.309303 7.973649 32 H 12.505827 13.710400 12.808339 10.427700 8.006392 26 27 28 29 30 26 H 0.000000 27 H 2.217819 0.000000 28 H 4.372166 2.179207 0.000000 29 H 6.573929 4.505415 2.442373 0.000000 30 H 9.539157 7.763866 5.961955 3.639409 0.000000 31 H 8.522314 6.598623 4.674960 2.355041 1.785751 32 H 8.511355 6.600113 4.673071 2.350087 1.785620 31 32 31 H 0.000000 32 H 1.790925 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.539140 -0.281865 0.196006 2 8 0 5.331693 -1.043112 0.255640 3 6 0 4.148754 -0.397048 0.107629 4 6 0 4.013624 0.983731 -0.099122 5 6 0 2.742067 1.528384 -0.237341 6 6 0 1.570066 0.742569 -0.178039 7 6 0 1.736292 -0.648837 0.027586 8 6 0 2.996820 -1.202255 0.168943 9 1 0 3.120480 -2.269841 0.325170 10 1 0 0.857610 -1.278951 0.063214 11 6 0 0.308547 1.453500 -0.328015 12 6 0 -1.019737 1.138721 -0.298892 13 6 0 -1.720090 -0.142075 -0.145584 14 6 0 -3.220781 -0.097821 -0.022690 15 6 0 -3.937251 -1.267424 -0.327578 16 6 0 -5.324638 -1.301756 -0.219441 17 6 0 -6.020571 -0.169264 0.215159 18 6 0 -5.319337 0.993901 0.538720 19 6 0 -3.929819 1.032782 0.415356 20 1 0 -3.403827 1.941215 0.690253 21 1 0 -5.852692 1.872703 0.890064 22 1 0 -7.103130 -0.195369 0.304366 23 1 0 -5.865152 -2.210076 -0.471203 24 1 0 -3.386000 -2.143259 -0.653543 25 8 0 -1.163122 -1.247961 -0.143476 26 1 0 -1.676759 1.990079 -0.443084 27 1 0 0.476571 2.519274 -0.486014 28 1 0 2.652274 2.600660 -0.393067 29 1 0 4.880886 1.631020 -0.151672 30 1 0 7.348229 -0.999306 0.337104 31 1 0 6.650622 0.208881 -0.777587 32 1 0 6.573809 0.470096 0.992519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7851392 0.1380162 0.1293283 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1125.7701826826 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000235 -0.000091 0.000330 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19507500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 7.23D-15 for 2180 1271. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2466 2445. Error on total polarization charges = 0.01032 SCF Done: E(RB3LYP) = -768.564245734 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000054616 0.000014418 -0.000166670 2 8 0.000025097 -0.000021008 0.000095565 3 6 -0.000189204 -0.000016158 -0.000156826 4 6 0.000146991 -0.000026999 -0.000315990 5 6 0.000224185 -0.000053316 -0.000130259 6 6 -0.000231599 -0.000008984 -0.000026124 7 6 -0.000028902 0.000079312 0.000197412 8 6 -0.000281414 0.000009945 0.000190697 9 1 -0.000000074 0.000007401 -0.000046378 10 1 0.000065189 0.000012993 -0.000074669 11 6 0.000213904 -0.000349147 0.000186038 12 6 0.000472692 0.000184240 -0.000152469 13 6 -0.000614951 -0.000021731 0.000109960 14 6 -0.000054074 -0.000050030 -0.000160153 15 6 -0.000231135 0.000078334 0.000136242 16 6 -0.000122963 0.000087150 0.000189379 17 6 0.000058505 -0.000024353 0.000181097 18 6 0.000181259 -0.000147709 -0.000020081 19 6 0.000327680 -0.000158492 -0.000147844 20 1 -0.000078040 0.000020220 0.000002572 21 1 -0.000008354 0.000030572 0.000008141 22 1 0.000006643 0.000013823 -0.000015434 23 1 0.000020949 -0.000007466 -0.000009023 24 1 0.000007183 -0.000001114 -0.000080471 25 8 0.000166093 0.000071160 0.000146856 26 1 -0.000036866 0.000138356 -0.000071610 27 1 0.000021676 0.000109504 0.000003260 28 1 -0.000006550 0.000025986 0.000040911 29 1 -0.000039319 0.000016754 0.000021116 30 1 0.000020009 0.000003677 0.000039187 31 1 0.000011540 -0.000036731 0.000013397 32 1 0.000008465 0.000019395 0.000012170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614951 RMS 0.000141658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475005 RMS 0.000111345 Search for a local minimum. Step number 12 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 DE= -2.93D-05 DEPred=-2.45D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 5.6803D-01 1.9120D-01 Trust test= 1.19D+00 RLast= 6.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00569 0.01487 0.02027 0.02195 0.02269 Eigenvalues --- 0.02629 0.02661 0.02705 0.02770 0.02776 Eigenvalues --- 0.02788 0.02798 0.02804 0.02810 0.02812 Eigenvalues --- 0.02819 0.02822 0.02827 0.02829 0.02833 Eigenvalues --- 0.02837 0.02852 0.02866 0.02871 0.02877 Eigenvalues --- 0.03031 0.04654 0.10123 0.10707 0.15395 Eigenvalues --- 0.15947 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16022 Eigenvalues --- 0.16050 0.16145 0.16560 0.21840 0.21974 Eigenvalues --- 0.22006 0.22023 0.23016 0.23521 0.23910 Eigenvalues --- 0.24119 0.24877 0.25003 0.25098 0.26202 Eigenvalues --- 0.30354 0.31918 0.31984 0.32160 0.33150 Eigenvalues --- 0.33178 0.33219 0.33268 0.33302 0.33412 Eigenvalues --- 0.33568 0.33645 0.33755 0.33869 0.34782 Eigenvalues --- 0.43047 0.43435 0.49731 0.50106 0.50217 Eigenvalues --- 0.50382 0.50707 0.51911 0.53252 0.55243 Eigenvalues --- 0.55569 0.55920 0.55964 0.56186 0.56607 Eigenvalues --- 0.56893 0.57087 0.68527 0.89689 1.09242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.47690126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55573 -0.44809 -0.10765 Iteration 1 RMS(Cart)= 0.02426565 RMS(Int)= 0.00008976 Iteration 2 RMS(Cart)= 0.00024497 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69972 0.00010 -0.00047 0.00041 -0.00006 2.69966 R2 2.06080 -0.00003 0.00008 -0.00010 -0.00001 2.06079 R3 2.07108 -0.00003 0.00010 -0.00010 -0.00000 2.07108 R4 2.07102 -0.00002 0.00006 -0.00004 0.00003 2.07105 R5 2.56241 -0.00000 0.00018 -0.00001 0.00017 2.56258 R6 2.65071 0.00028 -0.00064 0.00081 0.00017 2.65088 R7 2.65846 0.00029 -0.00056 0.00085 0.00030 2.65875 R8 2.62707 0.00022 -0.00021 0.00055 0.00034 2.62741 R9 2.04744 -0.00003 0.00006 -0.00007 -0.00001 2.04743 R10 2.66887 0.00027 -0.00051 0.00069 0.00018 2.66905 R11 2.05458 -0.00002 0.00005 -0.00005 0.00001 2.05459 R12 2.67643 0.00015 -0.00020 0.00058 0.00038 2.67681 R13 2.75106 0.00044 -0.00111 0.00131 0.00020 2.75126 R14 2.61520 0.00025 -0.00032 0.00058 0.00026 2.61546 R15 2.04440 -0.00008 0.00006 -0.00021 -0.00016 2.04424 R16 2.05228 -0.00002 0.00004 -0.00000 0.00003 2.05231 R17 2.58020 0.00013 -0.00021 0.00022 0.00001 2.58021 R18 2.06064 0.00002 -0.00006 0.00011 0.00004 2.06069 R19 2.77374 0.00048 -0.00088 0.00151 0.00063 2.77437 R20 2.05040 -0.00004 0.00041 -0.00040 0.00001 2.05041 R21 2.84662 0.00014 -0.00277 0.00189 -0.00089 2.84573 R22 2.33991 -0.00016 0.00061 -0.00022 0.00038 2.34029 R23 2.65522 0.00026 -0.00067 0.00078 0.00012 2.65534 R24 2.65430 0.00033 -0.00048 0.00090 0.00043 2.65473 R25 2.63053 0.00020 -0.00016 0.00047 0.00032 2.63085 R26 2.05035 0.00000 0.00005 0.00003 0.00008 2.05042 R27 2.64274 0.00023 -0.00035 0.00058 0.00023 2.64297 R28 2.05328 -0.00002 0.00004 -0.00004 0.00000 2.05328 R29 2.63843 0.00024 -0.00027 0.00056 0.00030 2.63873 R30 2.05327 -0.00001 0.00003 -0.00001 0.00002 2.05328 R31 2.63716 0.00017 -0.00033 0.00051 0.00019 2.63735 R32 2.05295 -0.00002 0.00004 -0.00004 0.00000 2.05295 R33 2.05058 -0.00005 0.00019 -0.00028 -0.00010 2.05048 A1 1.84533 -0.00003 0.00026 -0.00021 0.00004 1.84538 A2 1.94083 0.00000 0.00009 -0.00008 0.00001 1.94085 A3 1.94122 -0.00001 0.00021 -0.00019 0.00002 1.94123 A4 1.91140 0.00003 -0.00021 0.00027 0.00005 1.91145 A5 1.91122 0.00003 -0.00027 0.00028 0.00001 1.91123 A6 1.91260 -0.00001 -0.00007 -0.00005 -0.00012 1.91248 A7 2.07019 0.00009 -0.00020 0.00043 0.00022 2.07041 A8 2.17626 0.00002 0.00000 0.00005 0.00006 2.17632 A9 2.02292 -0.00005 0.00019 -0.00028 -0.00008 2.02284 A10 2.08400 0.00003 -0.00020 0.00022 0.00003 2.08402 A11 2.08109 -0.00005 0.00016 -0.00021 -0.00005 2.08104 A12 2.11546 -0.00001 0.00021 -0.00024 -0.00003 2.11543 A13 2.08664 0.00006 -0.00036 0.00044 0.00008 2.08672 A14 2.13752 0.00002 0.00010 -0.00003 0.00007 2.13759 A15 2.06710 0.00002 -0.00016 0.00025 0.00009 2.06719 A16 2.07856 -0.00005 0.00006 -0.00022 -0.00016 2.07840 A17 2.04353 0.00002 -0.00028 0.00025 -0.00003 2.04350 A18 2.02981 -0.00017 0.00037 -0.00048 -0.00011 2.02969 A19 2.20983 0.00015 -0.00010 0.00023 0.00013 2.20996 A20 2.11134 0.00001 0.00006 -0.00011 -0.00005 2.11129 A21 2.07334 -0.00006 0.00049 -0.00067 -0.00018 2.07316 A22 2.09846 0.00005 -0.00056 0.00078 0.00022 2.09868 A23 2.10889 -0.00003 0.00016 -0.00013 0.00002 2.10891 A24 2.06654 -0.00003 0.00032 -0.00047 -0.00014 2.06640 A25 2.10775 0.00006 -0.00048 0.00060 0.00012 2.10786 A26 2.38652 0.00036 -0.00164 0.00127 -0.00039 2.38613 A27 1.93767 -0.00016 0.00075 -0.00063 0.00011 1.93778 A28 1.95878 -0.00020 0.00079 -0.00059 0.00019 1.95896 A29 2.30175 0.00022 -0.00010 0.00018 0.00007 2.30182 A30 1.98816 -0.00017 0.00116 -0.00086 0.00029 1.98846 A31 1.99284 -0.00004 -0.00110 0.00071 -0.00039 1.99246 A32 2.04680 -0.00022 0.00026 0.00000 0.00026 2.04707 A33 2.17109 0.00027 -0.00077 0.00088 0.00011 2.17120 A34 2.06487 -0.00005 0.00059 -0.00091 -0.00032 2.06455 A35 2.05537 -0.00000 0.00175 -0.00097 0.00078 2.05615 A36 2.15554 -0.00002 -0.00210 0.00103 -0.00107 2.15447 A37 2.07179 0.00002 0.00029 -0.00007 0.00023 2.07202 A38 2.10818 -0.00001 -0.00032 0.00014 -0.00018 2.10800 A39 2.06924 -0.00008 0.00084 -0.00076 0.00008 2.06932 A40 2.10576 0.00009 -0.00051 0.00061 0.00010 2.10586 A41 2.09457 -0.00002 0.00015 -0.00019 -0.00004 2.09453 A42 2.09257 0.00002 -0.00020 0.00029 0.00010 2.09267 A43 2.09604 -0.00000 0.00004 -0.00010 -0.00006 2.09598 A44 2.09062 0.00005 0.00003 0.00019 0.00022 2.09084 A45 2.09656 -0.00002 -0.00010 -0.00003 -0.00013 2.09643 A46 2.09600 -0.00003 0.00007 -0.00016 -0.00009 2.09591 A47 2.09764 -0.00001 -0.00021 0.00004 -0.00017 2.09747 A48 2.09704 -0.00001 0.00014 -0.00019 -0.00005 2.09699 A49 2.08850 0.00002 0.00007 0.00015 0.00022 2.08872 A50 2.10339 -0.00003 0.00006 -0.00013 -0.00007 2.10332 A51 2.10387 -0.00005 -0.00078 0.00014 -0.00063 2.10324 A52 2.07553 0.00008 0.00072 -0.00002 0.00070 2.07623 D1 -3.14065 0.00001 -0.00053 0.00060 0.00007 -3.14058 D2 -1.06749 0.00002 -0.00058 0.00075 0.00016 -1.06732 D3 1.06938 -0.00000 -0.00046 0.00049 0.00003 1.06941 D4 -0.00343 0.00001 -0.00017 0.00049 0.00032 -0.00311 D5 3.13590 0.00000 -0.00036 0.00034 -0.00002 3.13588 D6 3.14088 0.00000 0.00027 0.00000 0.00027 3.14114 D7 -0.00188 0.00001 -0.00045 0.00068 0.00023 -0.00164 D8 0.00162 0.00001 0.00046 0.00015 0.00062 0.00224 D9 -3.14113 0.00002 -0.00025 0.00083 0.00058 -3.14055 D10 -3.13911 -0.00001 0.00055 -0.00065 -0.00010 -3.13921 D11 -0.00257 -0.00000 -0.00040 -0.00015 -0.00055 -0.00312 D12 0.00034 -0.00002 0.00037 -0.00079 -0.00042 -0.00008 D13 3.13688 -0.00001 -0.00058 -0.00028 -0.00087 3.13602 D14 -0.00023 0.00001 -0.00029 0.00053 0.00024 0.00002 D15 3.13733 0.00001 -0.00163 0.00097 -0.00065 3.13667 D16 -3.14068 0.00000 0.00041 -0.00014 0.00027 -3.14040 D17 -0.00313 -0.00000 -0.00092 0.00030 -0.00062 -0.00375 D18 -0.00301 -0.00002 -0.00068 -0.00057 -0.00125 -0.00426 D19 3.13259 -0.00002 -0.00379 0.00062 -0.00317 3.12942 D20 -3.14053 -0.00002 0.00066 -0.00102 -0.00035 -3.14089 D21 -0.00493 -0.00002 -0.00245 0.00017 -0.00227 -0.00721 D22 0.00496 0.00001 0.00152 -0.00008 0.00144 0.00640 D23 -3.12629 0.00001 0.00306 -0.00046 0.00261 -3.12369 D24 -3.12994 0.00001 0.00499 -0.00140 0.00359 -3.12635 D25 0.02199 0.00001 0.00653 -0.00178 0.00475 0.02674 D26 -3.09821 0.00006 0.01126 -0.00015 0.01111 -3.08710 D27 0.01809 0.00011 0.00283 0.00312 0.00596 0.02404 D28 0.03674 0.00007 0.00781 0.00117 0.00898 0.04571 D29 -3.13015 0.00011 -0.00061 0.00444 0.00383 -3.12633 D30 -0.00374 0.00001 -0.00139 0.00075 -0.00064 -0.00438 D31 -3.14016 0.00000 -0.00042 0.00024 -0.00019 -3.14035 D32 3.12736 0.00000 -0.00295 0.00113 -0.00183 3.12554 D33 -0.00906 -0.00000 -0.00199 0.00062 -0.00137 -0.01043 D34 -0.05241 0.00008 -0.01216 0.00421 -0.00795 -0.06036 D35 3.12319 0.00002 -0.01019 0.00302 -0.00717 3.11601 D36 3.11469 0.00003 -0.00367 0.00091 -0.00275 3.11194 D37 0.00710 -0.00003 -0.00170 -0.00028 -0.00198 0.00512 D38 3.03803 -0.00022 -0.01416 -0.00279 -0.01694 3.02109 D39 -0.13528 -0.00017 -0.01107 -0.00393 -0.01500 -0.15029 D40 -0.13764 -0.00016 -0.01610 -0.00161 -0.01771 -0.15535 D41 2.97223 -0.00011 -0.01301 -0.00276 -0.01577 2.95646 D42 2.77249 0.00002 -0.00267 0.00012 -0.00255 2.76994 D43 -0.40264 0.00000 -0.00483 0.00013 -0.00470 -0.40734 D44 -0.33937 -0.00004 -0.00554 0.00116 -0.00437 -0.34374 D45 2.76868 -0.00005 -0.00770 0.00117 -0.00652 2.76216 D46 3.12763 -0.00000 -0.00179 0.00043 -0.00138 3.12626 D47 -0.01839 -0.00001 -0.00127 -0.00010 -0.00137 -0.01976 D48 0.01792 0.00001 0.00030 0.00039 0.00070 0.01862 D49 -3.12810 0.00000 0.00083 -0.00013 0.00070 -3.12740 D50 -3.11260 0.00001 0.00163 0.00012 0.00174 -3.11086 D51 -0.00161 0.00000 0.00189 -0.00007 0.00182 0.00021 D52 -0.00485 -0.00000 -0.00053 0.00012 -0.00041 -0.00526 D53 3.10615 -0.00001 -0.00027 -0.00007 -0.00034 3.10581 D54 -0.01595 -0.00001 -0.00013 -0.00043 -0.00056 -0.01651 D55 3.12784 -0.00001 0.00008 -0.00055 -0.00048 3.12736 D56 3.13017 0.00000 -0.00067 0.00010 -0.00057 3.12960 D57 -0.00923 0.00000 -0.00046 -0.00002 -0.00048 -0.00971 D58 0.00066 -0.00000 0.00018 -0.00004 0.00014 0.00080 D59 -3.13696 -0.00001 0.00117 -0.00067 0.00050 -3.13646 D60 3.14006 0.00000 -0.00003 0.00008 0.00005 3.14011 D61 0.00244 -0.00001 0.00096 -0.00055 0.00041 0.00285 D62 0.01232 0.00001 -0.00041 0.00055 0.00014 0.01246 D63 -3.12681 -0.00001 0.00118 -0.00078 0.00040 -3.12641 D64 -3.13325 0.00002 -0.00139 0.00118 -0.00022 -3.13346 D65 0.01082 -0.00000 0.00020 -0.00015 0.00005 0.01086 D66 -0.01017 -0.00001 0.00059 -0.00058 0.00000 -0.01017 D67 -3.12166 0.00000 0.00035 -0.00040 -0.00005 -3.12171 D68 3.12896 0.00001 -0.00100 0.00074 -0.00026 3.12870 D69 0.01748 0.00002 -0.00123 0.00092 -0.00031 0.01717 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.093980 0.001800 NO RMS Displacement 0.024314 0.001200 NO Predicted change in Energy=-7.377996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108754 -0.112757 -0.409680 2 8 0 -0.018827 -0.105040 1.013191 3 6 0 1.107327 -0.043675 1.766119 4 6 0 2.410720 0.010265 1.250299 5 6 0 3.486668 0.071400 2.128768 6 6 0 3.320889 0.081545 3.531370 7 6 0 1.993865 0.031579 4.024324 8 6 0 0.914924 -0.032116 3.159804 9 1 0 -0.101260 -0.069143 3.541217 10 1 0 1.834355 0.054914 5.094011 11 6 0 4.540675 0.132368 4.324587 12 6 0 4.865846 0.107479 5.650456 13 6 0 4.037732 0.078712 6.862400 14 6 0 4.746212 -0.104848 8.178488 15 6 0 4.080990 0.310136 9.344550 16 6 0 4.671016 0.152758 10.595663 17 6 0 5.932072 -0.442207 10.704443 18 6 0 6.596080 -0.876027 9.555223 19 6 0 6.011181 -0.703718 8.299846 20 1 0 6.536118 -1.064994 7.421612 21 1 0 7.569573 -1.351700 9.634294 22 1 0 6.392127 -0.570242 11.680429 23 1 0 4.149453 0.490818 11.486884 24 1 0 3.098333 0.760192 9.248946 25 8 0 2.808014 0.224944 6.873195 26 1 0 5.933105 0.143823 5.842623 27 1 0 5.422077 0.179876 3.684277 28 1 0 4.491464 0.108068 1.715077 29 1 0 2.592427 0.003994 0.182208 30 1 0 -0.909155 -0.164308 -0.797548 31 1 0 0.591696 0.802980 -0.769310 32 1 0 0.675627 -0.985833 -0.752471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428600 0.000000 3 C 2.394999 1.356057 0.000000 4 C 2.840723 2.443811 1.402787 0.000000 5 C 4.229413 3.682953 2.409568 1.390364 0.000000 6 C 5.087970 4.186854 2.834016 2.456985 1.412401 7 C 4.820256 3.624434 2.427159 2.805252 2.413127 8 C 3.660277 2.342041 1.406950 2.425986 2.772655 9 H 3.956715 2.529625 2.147628 3.400684 3.858496 10 H 5.770305 4.484748 3.407807 3.886941 3.394565 11 C 6.489629 5.640104 4.285397 3.742040 2.436445 12 C 7.707378 6.738652 5.407160 5.039690 3.782290 13 C 8.267810 7.120582 5.879994 5.843589 4.765606 14 C 9.760261 8.605061 7.373174 7.312153 6.181959 15 C 10.540517 9.294752 8.148648 8.270225 7.244150 16 C 11.916472 10.671685 9.523619 9.615876 8.549714 17 C 12.551625 11.377489 10.165167 10.098787 8.932300 18 C 11.915001 10.831331 9.565007 9.342083 8.106682 19 C 10.537728 9.477065 8.195915 7.947906 6.712390 20 H 10.175800 9.217195 7.905660 7.500680 6.213271 21 H 12.572995 11.552550 10.265463 9.937811 8.661885 22 H 13.633077 12.454185 11.247218 11.179276 10.004380 23 H 12.578545 11.288395 10.199681 10.394316 9.390928 24 H 10.148334 8.848332 7.784794 8.063099 7.163950 25 O 7.774337 6.514566 5.389501 5.641001 4.795178 26 H 8.548695 7.668823 6.319903 5.789169 4.447810 27 H 6.713979 6.067893 4.727195 3.875731 2.485394 28 H 4.875602 4.569550 3.387921 2.134264 1.087244 29 H 2.555893 2.742457 2.171766 1.083455 2.143201 30 H 1.090523 2.018656 3.263916 3.904577 5.286034 31 H 1.095966 2.091542 2.722334 2.831265 4.161121 32 H 1.095953 2.091799 2.723476 2.830874 4.161879 6 7 8 9 10 6 C 0.000000 7 C 1.416508 0.000000 8 C 2.437139 1.384040 0.000000 9 H 3.425479 2.152460 1.086038 0.000000 10 H 2.156928 1.081766 2.143381 2.484585 0.000000 11 C 1.455903 2.566429 3.811804 4.711883 2.814637 12 C 2.622611 3.301264 4.672539 5.399280 3.082585 13 C 3.407291 3.497755 4.844939 5.308802 2.825356 14 C 4.864359 4.985088 6.314368 6.708468 4.244812 15 C 5.867117 5.721755 6.956450 7.163361 4.814519 16 C 7.192506 7.096782 8.332731 8.519922 6.190670 17 C 7.651507 7.769037 9.069814 9.372944 6.965297 18 C 6.923194 7.252239 8.595877 9.037350 6.591137 19 C 5.531064 5.912662 7.269314 7.772334 5.319659 20 H 5.175542 5.777205 7.129353 7.752675 5.364559 21 H 7.573057 8.029554 9.377883 9.879890 7.448856 22 H 8.732954 8.850019 10.143490 10.424104 8.033991 23 H 8.009009 7.781212 8.948514 9.028607 6.813114 24 H 5.762011 5.389564 6.517107 6.595708 4.399835 25 O 3.383992 2.969225 4.176021 4.433107 2.035294 26 H 3.488473 4.340095 5.693032 6.461841 4.167503 27 H 2.109038 3.448226 4.542515 5.530798 3.856775 28 H 2.160988 3.402421 3.859860 4.945635 4.298865 29 H 3.428347 3.888560 3.417806 4.306302 4.970219 30 H 6.057496 5.631727 4.359516 4.414367 6.502721 31 H 5.144396 5.053718 4.029863 4.452127 6.040061 32 H 5.146650 5.058720 4.033947 4.458658 6.050384 11 12 13 14 15 11 C 0.000000 12 C 1.365388 0.000000 13 C 2.587727 1.468132 0.000000 14 C 3.866662 2.539752 1.505896 0.000000 15 C 5.044100 3.781984 2.493290 1.405145 0.000000 16 C 6.272464 4.949251 3.787318 2.432026 1.392186 17 C 6.555050 5.194398 4.315225 2.810787 2.416989 18 C 5.709738 4.382716 3.835096 2.431487 2.788735 19 C 4.320198 2.998183 2.563776 1.404820 2.417632 20 H 3.873892 2.702128 2.804053 2.167604 3.408273 21 H 6.290443 5.030935 4.712046 3.412533 3.875030 22 H 7.617739 6.256949 5.401640 3.897335 3.401875 23 H 7.181925 5.892713 4.644153 3.414150 2.151030 24 H 5.169510 4.061929 2.653768 2.147017 1.085037 25 O 3.083195 2.396573 1.238429 2.359907 2.781244 26 H 2.059958 1.085031 2.153282 2.631885 3.965032 27 H 1.090468 2.044625 3.468013 4.553657 5.818433 28 H 2.610086 3.953146 5.167366 6.471932 7.643178 29 H 4.579460 5.922912 6.835164 8.281976 9.287521 30 H 7.484981 8.660327 9.121709 10.609238 11.313214 31 H 6.480119 7.743738 8.404923 9.906929 10.710193 32 H 6.478078 7.729860 8.391858 9.854330 10.734331 16 17 18 19 20 16 C 0.000000 17 C 1.398599 0.000000 18 C 2.418012 1.396356 0.000000 19 C 2.792914 2.420068 1.395624 0.000000 20 H 3.877644 3.395542 2.142801 1.085069 0.000000 21 H 3.404299 2.157267 1.086373 2.151562 2.458900 22 H 2.159089 1.086551 2.156757 3.404596 4.289876 23 H 1.086548 2.158815 3.403757 3.879453 4.964187 24 H 2.157766 3.405042 3.873661 3.395365 4.299863 25 O 4.163262 4.988315 4.770205 3.627399 3.982896 26 H 4.917757 4.897011 3.906792 2.600455 2.077997 27 H 6.952128 7.066102 6.079574 4.736165 4.093710 28 H 8.882513 9.120682 8.177147 6.806447 6.174239 29 H 10.619921 11.048518 10.230205 8.836560 8.312907 30 H 12.690316 13.385642 12.806833 11.443103 11.126452 31 H 12.092405 12.716804 12.060998 10.671951 10.291583 32 H 12.084687 12.616918 11.887488 10.511526 10.058194 21 22 23 24 25 21 H 0.000000 22 H 2.486709 0.000000 23 H 4.303972 2.488552 0.000000 24 H 4.959896 4.304793 2.487123 0.000000 25 O 5.725550 6.048775 4.812096 2.452543 0.000000 26 H 4.392196 5.899200 5.929545 4.474246 3.291634 27 H 6.508469 8.089630 7.911822 6.058225 4.123658 28 H 8.620886 10.167638 9.785278 7.689295 5.427140 29 H 10.768093 12.123389 11.421779 9.112273 6.698105 30 H 13.495261 14.462829 13.301353 10.855723 8.532829 31 H 12.710956 13.803142 12.765946 10.327174 7.978351 32 H 12.471778 13.690438 12.808192 10.437742 8.010234 26 27 28 29 30 26 H 0.000000 27 H 2.218312 0.000000 28 H 4.372213 2.179208 0.000000 29 H 6.574191 4.505813 2.442716 0.000000 30 H 9.539568 7.764646 5.962731 3.639962 0.000000 31 H 8.525421 6.599642 4.675818 2.355141 1.785777 32 H 8.509552 6.600940 4.673973 2.351064 1.785629 31 32 31 H 0.000000 32 H 1.790861 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.535829 -0.280115 0.229070 2 8 0 5.328313 -1.042031 0.276879 3 6 0 4.146361 -0.397055 0.115991 4 6 0 4.012171 0.983440 -0.093862 5 6 0 2.741419 1.526886 -0.245410 6 6 0 1.569411 0.740198 -0.196470 7 6 0 1.734813 -0.651189 0.011324 8 6 0 2.994460 -1.203354 0.166147 9 1 0 3.117653 -2.270750 0.324156 10 1 0 0.856438 -1.282085 0.036731 11 6 0 0.308671 1.450683 -0.355843 12 6 0 -1.019773 1.136488 -0.327505 13 6 0 -1.721042 -0.144134 -0.173753 14 6 0 -3.219303 -0.097866 -0.029542 15 6 0 -3.943611 -1.262366 -0.335725 16 6 0 -5.329436 -1.293999 -0.206604 17 6 0 -6.015242 -0.164334 0.251224 18 6 0 -5.305806 0.993485 0.576748 19 6 0 -3.918175 1.029952 0.432111 20 1 0 -3.384704 1.933483 0.708545 21 1 0 -5.831248 1.869579 0.946310 22 1 0 -7.096339 -0.188630 0.357206 23 1 0 -5.876546 -2.197920 -0.459953 24 1 0 -3.399884 -2.136212 -0.679323 25 8 0 -1.166445 -1.251378 -0.185575 26 1 0 -1.676567 1.987709 -0.473571 27 1 0 0.477516 2.515840 -0.517251 28 1 0 2.652127 2.598969 -0.402773 29 1 0 4.879405 1.631345 -0.138582 30 1 0 7.343871 -0.996899 0.379173 31 1 0 6.657056 0.209917 -0.743717 32 1 0 6.561795 0.472613 1.025209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7746404 0.1380953 0.1295029 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1125.7582298364 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000062 0.000211 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19248267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2433 1018. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 5.09D-15 for 2449 2428. Error on total polarization charges = 0.01031 SCF Done: E(RB3LYP) = -768.564255427 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000388 0.000014112 -0.000168455 2 8 0.000057796 -0.000016905 0.000168118 3 6 -0.000141783 -0.000025197 -0.000133911 4 6 0.000133213 -0.000019274 -0.000178488 5 6 0.000115856 -0.000056381 -0.000095734 6 6 -0.000350851 -0.000006244 -0.000105317 7 6 0.000118130 0.000134102 0.000019378 8 6 -0.000190547 0.000031865 0.000185838 9 1 0.000018858 0.000019262 -0.000037621 10 1 0.000017293 -0.000033098 0.000033957 11 6 0.000207463 -0.000410586 0.000260755 12 6 0.000340363 0.000417635 -0.000156666 13 6 -0.001044440 -0.000350527 0.000018293 14 6 0.000205099 -0.000094776 0.000043179 15 6 -0.000131942 0.000068311 0.000167808 16 6 -0.000074330 0.000049421 0.000064480 17 6 0.000021558 -0.000030724 0.000094137 18 6 0.000045962 -0.000108335 -0.000021323 19 6 0.000175872 0.000002210 -0.000061188 20 1 -0.000038714 0.000016631 -0.000067136 21 1 -0.000008191 0.000037798 -0.000001589 22 1 0.000011999 0.000025533 -0.000021960 23 1 0.000012723 -0.000017611 -0.000017275 24 1 0.000029682 -0.000001925 -0.000066972 25 8 0.000447693 0.000150694 -0.000065642 26 1 0.000041145 0.000118020 0.000007327 27 1 0.000010185 0.000052711 0.000017921 28 1 -0.000020909 0.000026899 0.000027295 29 1 -0.000033656 0.000013863 0.000016561 30 1 0.000015904 0.000006051 0.000041137 31 1 0.000004059 -0.000030619 0.000014987 32 1 0.000004121 0.000017084 0.000018108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044440 RMS 0.000166765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427413 RMS 0.000085589 Search for a local minimum. Step number 13 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 DE= -9.69D-06 DEPred=-7.38D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 5.6803D-01 1.2129D-01 Trust test= 1.31D+00 RLast= 4.04D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00347 0.01485 0.02027 0.02158 0.02234 Eigenvalues --- 0.02631 0.02661 0.02719 0.02775 0.02782 Eigenvalues --- 0.02793 0.02800 0.02808 0.02811 0.02815 Eigenvalues --- 0.02820 0.02822 0.02827 0.02832 0.02841 Eigenvalues --- 0.02844 0.02858 0.02867 0.02872 0.02876 Eigenvalues --- 0.03012 0.05642 0.10118 0.10706 0.15247 Eigenvalues --- 0.15924 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16029 Eigenvalues --- 0.16061 0.16153 0.16526 0.21776 0.21987 Eigenvalues --- 0.21999 0.22023 0.23019 0.23518 0.23903 Eigenvalues --- 0.24094 0.24864 0.25002 0.25174 0.26134 Eigenvalues --- 0.31423 0.31918 0.31987 0.32167 0.33150 Eigenvalues --- 0.33178 0.33219 0.33268 0.33304 0.33444 Eigenvalues --- 0.33626 0.33660 0.33802 0.34061 0.35095 Eigenvalues --- 0.42556 0.43320 0.49699 0.50100 0.50241 Eigenvalues --- 0.50401 0.50820 0.51473 0.53432 0.55068 Eigenvalues --- 0.55798 0.55877 0.55950 0.56163 0.56613 Eigenvalues --- 0.56700 0.57077 0.64839 0.92758 1.10476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.30736534D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69009 -0.48005 -0.18960 -0.02044 Iteration 1 RMS(Cart)= 0.02525805 RMS(Int)= 0.00008640 Iteration 2 RMS(Cart)= 0.00025688 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69966 0.00010 -0.00021 0.00022 0.00001 2.69967 R2 2.06079 -0.00003 0.00002 -0.00013 -0.00010 2.06069 R3 2.07108 -0.00003 0.00004 -0.00012 -0.00008 2.07099 R4 2.07105 -0.00002 0.00004 -0.00009 -0.00004 2.07101 R5 2.56258 -0.00011 0.00018 -0.00019 -0.00002 2.56256 R6 2.65088 0.00017 -0.00011 0.00027 0.00016 2.65104 R7 2.65875 0.00017 0.00001 0.00023 0.00024 2.65899 R8 2.62741 0.00007 0.00016 0.00007 0.00024 2.62764 R9 2.04743 -0.00002 0.00002 -0.00007 -0.00006 2.04737 R10 2.66905 0.00013 -0.00005 0.00012 0.00007 2.66912 R11 2.05459 -0.00003 0.00003 -0.00008 -0.00006 2.05453 R12 2.67681 -0.00003 0.00019 -0.00011 0.00008 2.67689 R13 2.75126 0.00032 -0.00025 0.00050 0.00024 2.75150 R14 2.61546 0.00008 0.00007 0.00007 0.00014 2.61559 R15 2.04424 0.00003 -0.00008 -0.00002 -0.00010 2.04414 R16 2.05231 -0.00003 0.00004 -0.00011 -0.00007 2.05224 R17 2.58021 -0.00008 -0.00006 -0.00020 -0.00026 2.57995 R18 2.06069 0.00000 0.00001 -0.00000 0.00001 2.06069 R19 2.77437 0.00025 0.00012 0.00046 0.00057 2.77494 R20 2.05041 0.00005 0.00016 0.00009 0.00026 2.05067 R21 2.84573 0.00022 -0.00161 0.00061 -0.00100 2.84473 R22 2.34029 -0.00043 0.00048 -0.00045 0.00003 2.34032 R23 2.65534 0.00015 -0.00015 0.00022 0.00006 2.65540 R24 2.65473 0.00009 0.00013 0.00004 0.00017 2.65489 R25 2.63085 0.00005 0.00017 0.00003 0.00020 2.63105 R26 2.05042 -0.00002 0.00007 -0.00010 -0.00003 2.05040 R27 2.64297 0.00012 0.00004 0.00014 0.00018 2.64315 R28 2.05328 -0.00003 0.00002 -0.00007 -0.00006 2.05322 R29 2.63873 0.00012 0.00011 0.00015 0.00027 2.63900 R30 2.05328 -0.00002 0.00002 -0.00006 -0.00004 2.05324 R31 2.63735 0.00005 0.00001 0.00005 0.00006 2.63741 R32 2.05295 -0.00002 0.00002 -0.00009 -0.00007 2.05288 R33 2.05048 0.00003 0.00001 0.00009 0.00009 2.05057 A1 1.84538 -0.00004 0.00012 -0.00016 -0.00004 1.84534 A2 1.94085 0.00000 0.00004 0.00002 0.00006 1.94091 A3 1.94123 -0.00001 0.00008 -0.00010 -0.00002 1.94121 A4 1.91145 0.00003 -0.00004 0.00009 0.00005 1.91149 A5 1.91123 0.00003 -0.00009 0.00013 0.00004 1.91127 A6 1.91248 -0.00000 -0.00011 0.00002 -0.00009 1.91239 A7 2.07041 -0.00001 0.00008 -0.00003 0.00005 2.07046 A8 2.17632 -0.00001 0.00004 -0.00002 0.00002 2.17634 A9 2.02284 -0.00004 0.00001 -0.00015 -0.00014 2.02270 A10 2.08402 0.00005 -0.00005 0.00017 0.00012 2.08414 A11 2.08104 -0.00005 0.00002 -0.00010 -0.00008 2.08096 A12 2.11543 -0.00000 0.00005 -0.00009 -0.00004 2.11539 A13 2.08672 0.00006 -0.00007 0.00019 0.00012 2.08683 A14 2.13759 -0.00003 0.00008 -0.00013 -0.00005 2.13754 A15 2.06719 0.00003 0.00000 0.00017 0.00017 2.06735 A16 2.07840 -0.00000 -0.00009 -0.00003 -0.00012 2.07828 A17 2.04350 0.00008 -0.00012 0.00023 0.00011 2.04361 A18 2.02969 0.00002 0.00005 0.00003 0.00009 2.02978 A19 2.20996 -0.00011 0.00005 -0.00025 -0.00021 2.20975 A20 2.11129 0.00001 -0.00001 0.00003 0.00002 2.11131 A21 2.07316 -0.00003 0.00005 -0.00005 -0.00001 2.07315 A22 2.09868 0.00002 -0.00005 0.00003 -0.00002 2.09866 A23 2.10891 -0.00006 0.00007 -0.00019 -0.00012 2.10879 A24 2.06640 0.00000 0.00002 -0.00006 -0.00004 2.06636 A25 2.10786 0.00006 -0.00009 0.00025 0.00016 2.10803 A26 2.38613 -0.00002 -0.00085 0.00010 -0.00077 2.38536 A27 1.93778 0.00003 0.00034 0.00006 0.00039 1.93816 A28 1.95896 -0.00002 0.00041 -0.00011 0.00029 1.95925 A29 2.30182 -0.00011 0.00002 -0.00025 -0.00023 2.30159 A30 1.98846 0.00005 0.00063 0.00013 0.00076 1.98922 A31 1.99246 0.00006 -0.00068 0.00022 -0.00046 1.99200 A32 2.04707 -0.00040 0.00022 -0.00128 -0.00107 2.04600 A33 2.17120 0.00011 -0.00019 0.00042 0.00023 2.17143 A34 2.06455 0.00029 0.00003 0.00083 0.00086 2.06541 A35 2.05615 0.00008 0.00119 0.00018 0.00136 2.05752 A36 2.15447 -0.00014 -0.00152 -0.00035 -0.00187 2.15260 A37 2.07202 0.00006 0.00027 0.00019 0.00046 2.07248 A38 2.10800 -0.00003 -0.00025 -0.00006 -0.00031 2.10769 A39 2.06932 -0.00005 0.00036 -0.00029 0.00007 2.06938 A40 2.10586 0.00009 -0.00011 0.00035 0.00025 2.10611 A41 2.09453 -0.00002 0.00003 -0.00009 -0.00006 2.09447 A42 2.09267 0.00002 -0.00001 0.00009 0.00008 2.09275 A43 2.09598 0.00000 -0.00003 0.00000 -0.00002 2.09596 A44 2.09084 0.00003 0.00017 0.00009 0.00026 2.09109 A45 2.09643 -0.00001 -0.00012 -0.00001 -0.00014 2.09629 A46 2.09591 -0.00003 -0.00004 -0.00008 -0.00012 2.09579 A47 2.09747 -0.00000 -0.00020 0.00004 -0.00016 2.09731 A48 2.09699 -0.00000 0.00002 -0.00003 -0.00001 2.09698 A49 2.08872 0.00000 0.00018 -0.00001 0.00017 2.08889 A50 2.10332 -0.00004 -0.00003 -0.00016 -0.00019 2.10314 A51 2.10324 -0.00006 -0.00072 -0.00023 -0.00095 2.10229 A52 2.07623 0.00009 0.00075 0.00039 0.00114 2.07737 D1 -3.14058 0.00001 -0.00013 0.00032 0.00019 -3.14039 D2 -1.06732 0.00001 -0.00009 0.00034 0.00025 -1.06707 D3 1.06941 0.00000 -0.00014 0.00031 0.00017 1.06958 D4 -0.00311 0.00001 0.00017 0.00017 0.00035 -0.00276 D5 3.13588 0.00000 -0.00014 0.00011 -0.00004 3.13584 D6 3.14114 -0.00000 0.00027 -0.00003 0.00024 3.14138 D7 -0.00164 0.00001 -0.00000 0.00041 0.00041 -0.00124 D8 0.00224 0.00001 0.00060 0.00004 0.00064 0.00287 D9 -3.14055 0.00002 0.00033 0.00048 0.00080 -3.13975 D10 -3.13921 -0.00001 0.00013 -0.00046 -0.00033 -3.13954 D11 -0.00312 -0.00000 -0.00051 -0.00018 -0.00070 -0.00382 D12 -0.00008 -0.00002 -0.00017 -0.00052 -0.00069 -0.00077 D13 3.13602 -0.00001 -0.00081 -0.00025 -0.00106 3.13496 D14 0.00002 0.00001 0.00007 0.00040 0.00047 0.00049 D15 3.13667 0.00002 -0.00103 0.00075 -0.00028 3.13639 D16 -3.14040 -0.00000 0.00034 -0.00003 0.00031 -3.14010 D17 -0.00375 0.00001 -0.00076 0.00032 -0.00045 -0.00420 D18 -0.00426 -0.00002 -0.00113 -0.00035 -0.00147 -0.00573 D19 3.12942 0.00001 -0.00357 0.00083 -0.00274 3.12668 D20 -3.14089 -0.00002 -0.00002 -0.00070 -0.00072 3.14158 D21 -0.00721 0.00000 -0.00246 0.00048 -0.00198 -0.00918 D22 0.00640 0.00000 0.00155 -0.00015 0.00140 0.00781 D23 -3.12369 -0.00000 0.00291 -0.00049 0.00242 -3.12126 D24 -3.12635 -0.00003 0.00428 -0.00146 0.00281 -3.12354 D25 0.02674 -0.00003 0.00564 -0.00181 0.00383 0.03058 D26 -3.08710 0.00003 0.01172 0.00017 0.01189 -3.07522 D27 0.02404 0.00010 0.00518 0.00271 0.00788 0.03192 D28 0.04571 0.00007 0.00901 0.00147 0.01049 0.05620 D29 -3.12633 0.00013 0.00247 0.00401 0.00648 -3.11984 D30 -0.00438 0.00001 -0.00094 0.00058 -0.00036 -0.00474 D31 -3.14035 0.00001 -0.00028 0.00030 0.00002 -3.14033 D32 3.12554 0.00002 -0.00232 0.00093 -0.00139 3.12414 D33 -0.01043 0.00001 -0.00166 0.00064 -0.00102 -0.01144 D34 -0.06036 0.00019 -0.00983 0.00758 -0.00225 -0.06261 D35 3.11601 0.00009 -0.00860 0.00354 -0.00505 3.11096 D36 3.11194 0.00012 -0.00323 0.00502 0.00179 3.11372 D37 0.00512 0.00002 -0.00200 0.00098 -0.00102 0.00411 D38 3.02109 -0.00012 -0.01680 -0.00316 -0.01996 3.00113 D39 -0.15029 -0.00018 -0.01443 -0.00462 -0.01905 -0.16934 D40 -0.15535 -0.00002 -0.01802 0.00089 -0.01713 -0.17248 D41 2.95646 -0.00009 -0.01565 -0.00057 -0.01623 2.94024 D42 2.76994 -0.00001 -0.00276 0.00072 -0.00204 2.76790 D43 -0.40734 0.00001 -0.00501 0.00142 -0.00359 -0.41093 D44 -0.34374 0.00005 -0.00497 0.00209 -0.00288 -0.34663 D45 2.76216 0.00007 -0.00722 0.00279 -0.00443 2.75773 D46 3.12626 0.00000 -0.00160 0.00036 -0.00124 3.12502 D47 -0.01976 -0.00000 -0.00141 0.00023 -0.00118 -0.02094 D48 0.01862 -0.00001 0.00058 -0.00029 0.00029 0.01891 D49 -3.12740 -0.00002 0.00076 -0.00042 0.00035 -3.12705 D50 -3.11086 -0.00000 0.00180 -0.00041 0.00139 -3.10947 D51 0.00021 -0.00000 0.00194 -0.00047 0.00147 0.00168 D52 -0.00526 0.00002 -0.00045 0.00029 -0.00016 -0.00542 D53 3.10581 0.00002 -0.00031 0.00023 -0.00008 3.10573 D54 -0.01651 0.00000 -0.00044 0.00019 -0.00025 -0.01676 D55 3.12736 -0.00000 -0.00030 0.00010 -0.00020 3.12716 D56 3.12960 0.00001 -0.00063 0.00032 -0.00031 3.12929 D57 -0.00971 0.00000 -0.00050 0.00024 -0.00026 -0.00997 D58 0.00080 0.00000 0.00017 -0.00008 0.00009 0.00090 D59 -3.13646 -0.00002 0.00075 -0.00055 0.00020 -3.13627 D60 3.14011 0.00000 0.00003 0.00001 0.00004 3.14015 D61 0.00285 -0.00001 0.00062 -0.00047 0.00015 0.00299 D62 0.01246 0.00001 -0.00004 0.00008 0.00004 0.01249 D63 -3.12641 -0.00002 0.00068 -0.00057 0.00011 -3.12629 D64 -3.13346 0.00002 -0.00063 0.00056 -0.00007 -3.13353 D65 0.01086 -0.00000 0.00010 -0.00009 0.00001 0.01087 D66 -0.01017 -0.00001 0.00019 -0.00019 -0.00000 -0.01017 D67 -3.12171 -0.00001 0.00008 -0.00012 -0.00005 -3.12176 D68 3.12870 0.00001 -0.00053 0.00045 -0.00008 3.12862 D69 0.01717 0.00002 -0.00065 0.00053 -0.00012 0.01704 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.094056 0.001800 NO RMS Displacement 0.025310 0.001200 NO Predicted change in Energy=-6.267916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112580 -0.145518 -0.406569 2 8 0 -0.015520 -0.121608 1.016080 3 6 0 1.110117 -0.047649 1.768636 4 6 0 2.413592 0.005068 1.252673 5 6 0 3.489008 0.079764 2.130944 6 6 0 3.322493 0.104429 3.533314 7 6 0 1.995353 0.056629 4.026293 8 6 0 0.916912 -0.020421 3.162119 9 1 0 -0.099355 -0.055731 3.543362 10 1 0 1.835263 0.093256 5.095468 11 6 0 4.541856 0.164867 4.326742 12 6 0 4.865972 0.143042 5.652782 13 6 0 4.036521 0.111068 6.864099 14 6 0 4.743096 -0.093875 8.177445 15 6 0 4.085401 0.318026 9.348898 16 6 0 4.675354 0.139014 10.597252 17 6 0 5.928086 -0.474992 10.697273 18 6 0 6.584169 -0.906045 9.542303 19 6 0 5.999688 -0.712023 8.289868 20 1 0 6.517088 -1.070892 7.406131 21 1 0 7.550840 -1.396379 9.614724 22 1 0 6.387813 -0.620014 11.671009 23 1 0 4.160274 0.474914 11.493012 24 1 0 3.108985 0.782703 9.259676 25 8 0 2.808363 0.269939 6.875801 26 1 0 5.932963 0.182465 5.846593 27 1 0 5.423435 0.214632 3.686842 28 1 0 4.493916 0.115049 1.717487 29 1 0 2.595683 -0.012348 0.184802 30 1 0 -0.904989 -0.204834 -0.794066 31 1 0 0.592763 0.767410 -0.776751 32 1 0 0.682356 -1.020701 -0.738945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428605 0.000000 3 C 2.395031 1.356049 0.000000 4 C 2.840847 2.443892 1.402870 0.000000 5 C 4.229656 3.683095 2.409694 1.390489 0.000000 6 C 5.088093 4.186871 2.834047 2.457092 1.412437 7 C 4.820369 3.624467 2.427247 2.805450 2.413273 8 C 3.660346 2.342040 1.407076 2.426249 2.772911 9 H 3.956631 2.529530 2.147682 3.400861 3.858709 10 H 5.770361 4.484749 3.407859 3.887071 3.394622 11 C 6.489920 5.640233 4.285546 3.742319 2.436650 12 C 7.706733 6.737804 5.406421 5.039262 3.781980 13 C 8.265940 7.118462 5.878161 5.842366 4.764820 14 C 9.753442 8.598275 7.367055 7.306768 6.177626 15 C 10.543591 9.297671 8.151466 8.272953 7.246468 16 C 11.915702 10.671039 9.523141 9.615335 8.549228 17 C 12.538898 11.365598 10.154605 10.088736 8.924060 18 C 11.892851 10.810537 9.546307 9.324259 8.091976 19 C 10.516985 9.457235 8.177760 7.930726 6.697968 20 H 10.144571 9.187429 7.878052 7.474049 6.190385 21 H 12.542674 11.524387 10.240267 9.913590 8.642015 22 H 13.618796 12.441005 11.235598 11.168120 9.995279 23 H 12.584466 11.294211 10.204902 10.398856 9.394416 24 H 10.162496 8.862121 7.797476 8.074676 7.173379 25 O 7.776424 6.516437 5.391478 5.643188 4.797198 26 H 8.549062 7.668817 6.320010 5.789779 4.448540 27 H 6.714975 6.068629 4.727898 3.876629 2.486165 28 H 4.876024 4.569791 3.388094 2.134454 1.087213 29 H 2.556023 2.742506 2.171792 1.083424 2.143358 30 H 1.090468 2.018592 3.263863 3.904636 5.286198 31 H 1.095923 2.091556 2.722310 2.831103 4.161224 32 H 1.095931 2.091773 2.723559 2.831240 4.162281 6 7 8 9 10 6 C 0.000000 7 C 1.416549 0.000000 8 C 2.437251 1.384113 0.000000 9 H 3.425609 2.152592 1.085998 0.000000 10 H 2.156920 1.081715 2.143392 2.484750 0.000000 11 C 1.456032 2.566450 3.811942 4.712027 2.814554 12 C 2.622205 3.300512 4.671744 5.398485 3.081926 13 C 3.406466 3.496065 4.842923 5.306655 2.823811 14 C 4.860596 4.980442 6.308611 6.702650 4.241355 15 C 5.869298 5.724225 6.959174 7.166319 4.817188 16 C 7.192402 7.096950 8.332617 8.520161 6.191755 17 C 7.645074 7.762151 9.060742 9.363988 6.960914 18 C 6.911406 7.239498 8.579561 9.021077 6.582176 19 C 5.518946 5.899457 7.253050 7.756183 5.309906 20 H 5.156115 5.756795 7.104723 7.728445 5.349195 21 H 7.557439 8.012816 9.356194 9.858208 7.437103 22 H 8.726001 8.842694 10.133681 10.414434 8.029459 23 H 8.012236 7.785483 8.953688 9.034543 6.817617 24 H 5.770344 5.399598 6.529196 6.608530 4.408892 25 O 3.385844 2.970889 4.177718 4.434641 2.036596 26 H 3.488825 4.339827 5.692831 6.461461 4.166928 27 H 2.109425 3.448469 4.543053 5.531265 3.856675 28 H 2.160919 3.402471 3.860086 4.945819 4.298798 29 H 3.428472 3.888728 3.418004 4.306395 4.970315 30 H 6.057514 5.631715 4.359442 4.414132 6.502650 31 H 5.144670 5.053880 4.029944 4.451962 6.039971 32 H 5.146692 5.058863 4.034090 4.458744 6.050659 11 12 13 14 15 11 C 0.000000 12 C 1.365250 0.000000 13 C 2.587748 1.468435 0.000000 14 C 3.864629 2.538730 1.505366 0.000000 15 C 5.045181 3.781690 2.493881 1.405178 0.000000 16 C 6.271984 4.948145 3.787522 2.431932 1.392293 17 C 6.550932 5.192008 4.314476 2.810513 2.417123 18 C 5.702628 4.379630 3.833771 2.431461 2.789192 19 C 4.312838 2.995108 2.562093 1.404909 2.418065 20 H 3.861512 2.697045 2.800721 2.167148 3.408304 21 H 6.281259 5.027456 4.710495 3.412581 3.875450 22 H 7.613268 6.254384 5.400874 3.897038 3.401944 23 H 7.183116 5.892066 4.644839 3.414116 2.151150 24 H 5.173846 4.062740 2.655222 2.147076 1.085023 25 O 3.084435 2.397005 1.238446 2.360049 2.783765 26 H 2.060445 1.085167 2.153349 2.631543 3.962070 27 H 1.090473 2.044703 3.468317 4.552313 5.818926 28 H 2.610171 3.952942 5.166899 6.468137 7.645032 29 H 4.579811 5.922597 6.834051 8.276495 9.290266 30 H 7.485151 8.659495 9.119529 10.601943 11.316231 31 H 6.481052 7.745259 8.406714 9.906801 10.720505 32 H 6.477847 7.727296 8.386752 9.841272 10.730213 16 17 18 19 20 16 C 0.000000 17 C 1.398694 0.000000 18 C 2.418396 1.396498 0.000000 19 C 2.793232 2.420106 1.395656 0.000000 20 H 3.878029 3.396121 2.143573 1.085117 0.000000 21 H 3.404586 2.157358 1.086336 2.151664 2.460176 22 H 2.159072 1.086528 2.156794 3.404589 4.290593 23 H 1.086519 2.158861 3.404053 3.879742 4.964543 24 H 2.157999 3.405263 3.874100 3.395718 4.299606 25 O 4.165573 4.989112 4.769683 3.626071 3.979160 26 H 4.914492 4.895036 3.907326 2.602720 2.084290 27 H 6.951195 7.062323 6.073685 4.730603 4.084331 28 H 8.881651 9.112713 8.163304 6.793201 6.153076 29 H 10.619183 11.037708 10.211245 8.818667 8.285259 30 H 12.689389 13.372164 12.783572 11.421456 11.094166 31 H 12.100842 12.714655 12.049077 10.659603 10.268229 32 H 12.074698 12.593751 11.855319 10.482784 10.019425 21 22 23 24 25 21 H 0.000000 22 H 2.486701 0.000000 23 H 4.304142 2.488470 0.000000 24 H 4.960295 4.304981 2.487515 0.000000 25 O 5.724456 6.049670 4.815425 2.456860 0.000000 26 H 4.394210 5.897007 5.925370 4.470378 3.290904 27 H 6.500845 8.085394 7.911992 6.061013 4.124455 28 H 8.602066 10.158729 9.787835 7.697299 5.428930 29 H 10.742092 12.111254 11.426328 9.124085 6.700327 30 H 13.463422 14.447680 13.307563 10.870371 8.534709 31 H 12.691712 13.800518 12.781227 10.347052 7.982350 32 H 12.430433 13.664544 12.804435 10.445728 8.010619 26 27 28 29 30 26 H 0.000000 27 H 2.219274 0.000000 28 H 4.373204 2.179972 0.000000 29 H 6.575048 4.506882 2.443080 0.000000 30 H 9.539703 7.765529 5.963086 3.640046 0.000000 31 H 8.528105 6.600349 4.676087 2.354632 1.785727 32 H 8.507984 6.602383 4.674609 2.351787 1.785593 31 32 31 H 0.000000 32 H 1.790753 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.530515 -0.277414 0.264841 2 8 0 5.323420 -1.040837 0.296716 3 6 0 4.142652 -0.396925 0.123410 4 6 0 4.009225 0.983904 -0.085284 5 6 0 2.739480 1.526133 -0.250193 6 6 0 1.567949 0.737915 -0.215505 7 6 0 1.732726 -0.653901 -0.009808 8 6 0 2.991249 -1.204962 0.158182 9 1 0 3.114129 -2.272600 0.314519 10 1 0 0.855056 -1.286080 0.002518 11 6 0 0.307796 1.447521 -0.384326 12 6 0 -1.020408 1.132669 -0.358815 13 6 0 -1.721237 -0.148128 -0.201658 14 6 0 -3.216657 -0.099167 -0.035978 15 6 0 -3.949886 -1.258768 -0.339664 16 6 0 -5.333736 -1.286114 -0.189029 17 6 0 -6.007786 -0.157356 0.288366 18 6 0 -5.288937 0.995420 0.611741 19 6 0 -3.903598 1.027812 0.445479 20 1 0 -3.361255 1.926657 0.720107 21 1 0 -5.805218 1.870408 0.996416 22 1 0 -7.087134 -0.178489 0.411267 23 1 0 -5.888373 -2.185863 -0.440732 24 1 0 -3.414815 -2.131904 -0.698281 25 8 0 -1.168437 -1.256081 -0.226175 26 1 0 -1.678039 1.982902 -0.507854 27 1 0 0.476791 2.512308 -0.548033 28 1 0 2.650441 2.598401 -0.406222 29 1 0 4.876160 1.632820 -0.119044 30 1 0 7.337528 -0.993626 0.422610 31 1 0 6.662515 0.215194 -0.705190 32 1 0 6.546282 0.473387 1.063035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7624820 0.1382657 0.1297542 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1125.8922630996 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 -0.000078 0.000218 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19400547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 681. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2235 1230. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 681. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 2519 371. Error on total polarization charges = 0.01029 SCF Done: E(RB3LYP) = -768.564263198 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000022969 0.000005821 -0.000132306 2 8 0.000043768 -0.000005060 0.000143743 3 6 -0.000083765 -0.000035815 -0.000073768 4 6 0.000101092 -0.000007396 -0.000051126 5 6 0.000027681 -0.000052414 -0.000054583 6 6 -0.000356386 -0.000056119 -0.000148537 7 6 0.000142939 0.000181816 -0.000078243 8 6 -0.000072252 0.000049807 0.000109925 9 1 0.000000365 0.000025785 -0.000021431 10 1 -0.000002638 -0.000078221 0.000095627 11 6 0.000197763 -0.000372232 0.000236542 12 6 0.000256132 0.000484313 -0.000175582 13 6 -0.001116862 -0.000410749 -0.000107997 14 6 0.000305548 -0.000146621 0.000225420 15 6 -0.000040449 0.000011028 0.000135578 16 6 -0.000035075 0.000024696 -0.000030009 17 6 0.000001363 -0.000030064 0.000005448 18 6 -0.000041737 -0.000067791 -0.000010089 19 6 0.000094155 0.000080890 0.000023874 20 1 -0.000000032 0.000001233 -0.000005934 21 1 0.000013946 0.000028295 0.000003225 22 1 0.000021664 0.000025996 -0.000008757 23 1 0.000001857 -0.000015943 -0.000004571 24 1 0.000003454 0.000012052 -0.000053297 25 8 0.000550981 0.000174787 -0.000072432 26 1 -0.000006765 0.000096696 -0.000008800 27 1 -0.000000268 0.000040983 0.000006061 28 1 -0.000011510 0.000024095 0.000003322 29 1 -0.000021944 0.000008865 -0.000003045 30 1 -0.000015184 0.000004321 0.000022613 31 1 0.000009476 -0.000001215 0.000013067 32 1 0.000009716 -0.000001840 0.000016063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116862 RMS 0.000173351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524767 RMS 0.000080129 Search for a local minimum. Step number 14 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 DE= -7.77D-06 DEPred=-6.27D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 5.6803D-01 1.2823D-01 Trust test= 1.24D+00 RLast= 4.27D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00281 0.01482 0.01825 0.02027 0.02247 Eigenvalues --- 0.02631 0.02661 0.02718 0.02772 0.02781 Eigenvalues --- 0.02790 0.02800 0.02805 0.02812 0.02818 Eigenvalues --- 0.02819 0.02823 0.02825 0.02832 0.02834 Eigenvalues --- 0.02842 0.02862 0.02867 0.02872 0.02877 Eigenvalues --- 0.02906 0.06107 0.10120 0.10706 0.15185 Eigenvalues --- 0.15930 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16033 Eigenvalues --- 0.16077 0.16160 0.16558 0.21694 0.21970 Eigenvalues --- 0.21998 0.22026 0.23029 0.23563 0.23937 Eigenvalues --- 0.24082 0.24890 0.25006 0.25287 0.26009 Eigenvalues --- 0.30861 0.31918 0.31987 0.32187 0.33149 Eigenvalues --- 0.33178 0.33220 0.33269 0.33303 0.33444 Eigenvalues --- 0.33624 0.33733 0.33805 0.34007 0.35168 Eigenvalues --- 0.40423 0.43301 0.49637 0.50097 0.50240 Eigenvalues --- 0.50379 0.50762 0.51232 0.53337 0.54782 Eigenvalues --- 0.55660 0.55874 0.55946 0.56082 0.56516 Eigenvalues --- 0.56655 0.57076 0.65647 0.91227 1.11353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.11759725D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.51599 -2.00000 -0.08570 0.75332 -0.18361 Iteration 1 RMS(Cart)= 0.02589354 RMS(Int)= 0.00009335 Iteration 2 RMS(Cart)= 0.00025948 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69967 0.00008 0.00038 -0.00010 0.00029 2.69996 R2 2.06069 0.00001 -0.00026 0.00020 -0.00006 2.06063 R3 2.07099 -0.00000 -0.00023 0.00016 -0.00007 2.07093 R4 2.07101 0.00000 -0.00016 0.00013 -0.00003 2.07098 R5 2.56256 -0.00009 -0.00020 0.00004 -0.00016 2.56240 R6 2.65104 0.00008 0.00058 -0.00023 0.00036 2.65140 R7 2.65899 0.00007 0.00056 -0.00016 0.00041 2.65939 R8 2.62764 -0.00001 0.00031 -0.00008 0.00023 2.62788 R9 2.04737 -0.00000 -0.00015 0.00013 -0.00002 2.04735 R10 2.66912 0.00005 0.00030 -0.00018 0.00011 2.66923 R11 2.05453 -0.00001 -0.00014 0.00007 -0.00007 2.05447 R12 2.67689 -0.00010 0.00005 -0.00023 -0.00018 2.67671 R13 2.75150 0.00026 0.00100 -0.00000 0.00100 2.75250 R14 2.61559 0.00000 0.00028 -0.00005 0.00022 2.61582 R15 2.04414 0.00009 -0.00021 0.00034 0.00013 2.04428 R16 2.05224 -0.00001 -0.00018 0.00011 -0.00006 2.05217 R17 2.57995 -0.00008 -0.00032 -0.00011 -0.00044 2.57951 R18 2.06069 -0.00000 0.00004 -0.00001 0.00002 2.06072 R19 2.77494 0.00022 0.00125 0.00022 0.00148 2.77642 R20 2.05067 -0.00000 -0.00007 0.00019 0.00012 2.05079 R21 2.84473 0.00041 0.00109 -0.00053 0.00055 2.84528 R22 2.34032 -0.00052 -0.00060 -0.00015 -0.00074 2.33958 R23 2.65540 0.00006 0.00049 -0.00026 0.00022 2.65563 R24 2.65489 0.00003 0.00037 -0.00010 0.00027 2.65516 R25 2.63105 -0.00004 0.00023 -0.00011 0.00012 2.63117 R26 2.05040 0.00001 -0.00014 0.00017 0.00003 2.05043 R27 2.64315 0.00003 0.00034 -0.00009 0.00025 2.64340 R28 2.05322 -0.00001 -0.00011 0.00006 -0.00006 2.05316 R29 2.63900 0.00001 0.00041 -0.00015 0.00026 2.63926 R30 2.05324 -0.00000 -0.00011 0.00008 -0.00003 2.05321 R31 2.63741 -0.00001 0.00022 -0.00015 0.00007 2.63748 R32 2.05288 -0.00000 -0.00016 0.00013 -0.00003 2.05285 R33 2.05057 0.00000 -0.00004 0.00006 0.00002 2.05059 A1 1.84534 -0.00003 -0.00021 0.00001 -0.00020 1.84514 A2 1.94091 -0.00001 0.00004 -0.00013 -0.00009 1.94082 A3 1.94121 -0.00002 -0.00018 -0.00005 -0.00023 1.94098 A4 1.91149 0.00002 0.00016 0.00007 0.00023 1.91173 A5 1.91127 0.00003 0.00023 0.00003 0.00027 1.91154 A6 1.91239 0.00001 -0.00003 0.00007 0.00004 1.91243 A7 2.07046 -0.00004 0.00016 -0.00027 -0.00011 2.07034 A8 2.17634 -0.00002 0.00004 -0.00013 -0.00009 2.17625 A9 2.02270 -0.00002 -0.00030 0.00018 -0.00012 2.02258 A10 2.08414 0.00003 0.00026 -0.00005 0.00021 2.08435 A11 2.08096 -0.00003 -0.00016 0.00003 -0.00013 2.08084 A12 2.11539 -0.00001 -0.00020 -0.00001 -0.00020 2.11518 A13 2.08683 0.00004 0.00036 -0.00003 0.00033 2.08717 A14 2.13754 -0.00004 -0.00020 -0.00002 -0.00021 2.13732 A15 2.06735 0.00002 0.00037 -0.00011 0.00026 2.06761 A16 2.07828 0.00002 -0.00017 0.00013 -0.00004 2.07824 A17 2.04361 0.00008 0.00038 0.00002 0.00040 2.04401 A18 2.02978 0.00007 -0.00009 0.00027 0.00019 2.02997 A19 2.20975 -0.00015 -0.00029 -0.00028 -0.00057 2.20918 A20 2.11131 0.00000 0.00001 -0.00004 -0.00003 2.11128 A21 2.07315 -0.00001 -0.00029 0.00023 -0.00006 2.07309 A22 2.09866 0.00001 0.00028 -0.00019 0.00009 2.09875 A23 2.10879 -0.00004 -0.00030 0.00004 -0.00025 2.10853 A24 2.06636 0.00000 -0.00024 0.00006 -0.00018 2.06618 A25 2.10803 0.00004 0.00054 -0.00010 0.00043 2.10846 A26 2.38536 -0.00009 0.00013 -0.00079 -0.00064 2.38472 A27 1.93816 0.00005 0.00004 0.00024 0.00030 1.93846 A28 1.95925 0.00004 -0.00017 0.00052 0.00036 1.95962 A29 2.30159 -0.00016 -0.00039 -0.00022 -0.00062 2.30097 A30 1.98922 0.00007 -0.00002 0.00089 0.00086 1.99007 A31 1.99200 0.00009 0.00055 -0.00058 -0.00004 1.99196 A32 2.04600 -0.00014 -0.00115 -0.00016 -0.00131 2.04469 A33 2.17143 -0.00004 0.00066 -0.00047 0.00020 2.17162 A34 2.06541 0.00018 0.00047 0.00064 0.00111 2.06652 A35 2.05752 -0.00009 0.00009 0.00039 0.00049 2.05800 A36 2.15260 0.00008 -0.00033 -0.00057 -0.00090 2.15170 A37 2.07248 0.00001 0.00024 0.00017 0.00041 2.07289 A38 2.10769 -0.00000 -0.00003 -0.00020 -0.00023 2.10746 A39 2.06938 -0.00005 -0.00060 0.00020 -0.00039 2.06899 A40 2.10611 0.00005 0.00062 -0.00000 0.00062 2.10672 A41 2.09447 -0.00001 -0.00020 0.00007 -0.00013 2.09434 A42 2.09275 0.00001 0.00025 -0.00007 0.00018 2.09293 A43 2.09596 0.00000 -0.00004 -0.00001 -0.00005 2.09590 A44 2.09109 0.00002 0.00020 0.00009 0.00029 2.09138 A45 2.09629 0.00000 -0.00007 -0.00000 -0.00007 2.09622 A46 2.09579 -0.00002 -0.00014 -0.00009 -0.00022 2.09557 A47 2.09731 0.00001 0.00005 -0.00016 -0.00010 2.09720 A48 2.09698 -0.00001 -0.00012 -0.00001 -0.00013 2.09685 A49 2.08889 0.00000 0.00007 0.00017 0.00024 2.08913 A50 2.10314 -0.00002 -0.00027 0.00002 -0.00025 2.10289 A51 2.10229 0.00000 -0.00043 -0.00028 -0.00071 2.10158 A52 2.07737 0.00001 0.00069 0.00027 0.00096 2.07833 D1 -3.14039 0.00000 0.00053 0.00009 0.00063 -3.13976 D2 -1.06707 0.00001 0.00062 0.00011 0.00073 -1.06634 D3 1.06958 0.00000 0.00048 0.00007 0.00055 1.07013 D4 -0.00276 0.00001 0.00032 0.00035 0.00066 -0.00210 D5 3.13584 -0.00000 0.00026 -0.00042 -0.00016 3.13568 D6 3.14138 -0.00001 0.00016 -0.00040 -0.00024 3.14114 D7 -0.00124 0.00001 0.00086 -0.00013 0.00073 -0.00051 D8 0.00287 0.00000 0.00022 0.00039 0.00061 0.00348 D9 -3.13975 0.00002 0.00092 0.00066 0.00158 -3.13817 D10 -3.13954 -0.00001 -0.00090 0.00007 -0.00083 -3.14038 D11 -0.00382 -0.00000 -0.00059 -0.00015 -0.00074 -0.00456 D12 -0.00077 -0.00002 -0.00096 -0.00065 -0.00161 -0.00238 D13 3.13496 -0.00001 -0.00065 -0.00088 -0.00152 3.13344 D14 0.00049 0.00002 0.00072 0.00056 0.00128 0.00176 D15 3.13639 0.00003 0.00104 0.00014 0.00119 3.13758 D16 -3.14010 -0.00000 0.00003 0.00029 0.00033 -3.13977 D17 -0.00420 0.00001 0.00036 -0.00012 0.00024 -0.00396 D18 -0.00573 -0.00002 -0.00089 -0.00121 -0.00210 -0.00784 D19 3.12668 0.00003 0.00046 -0.00065 -0.00019 3.12650 D20 3.14158 -0.00003 -0.00122 -0.00079 -0.00201 3.13957 D21 -0.00918 0.00002 0.00013 -0.00023 -0.00010 -0.00928 D22 0.00781 -0.00000 0.00014 0.00093 0.00107 0.00888 D23 -3.12126 -0.00002 -0.00005 0.00094 0.00089 -3.12038 D24 -3.12354 -0.00006 -0.00137 0.00030 -0.00107 -3.12461 D25 0.03058 -0.00007 -0.00156 0.00030 -0.00126 0.02932 D26 -3.07522 0.00001 0.00402 0.00823 0.01225 -3.06296 D27 0.03192 0.00009 0.00623 0.00681 0.01303 0.04496 D28 0.05620 0.00006 0.00552 0.00886 0.01438 0.07058 D29 -3.11984 0.00014 0.00773 0.00743 0.01516 -3.10468 D30 -0.00474 0.00002 0.00077 -0.00003 0.00074 -0.00400 D31 -3.14033 0.00001 0.00046 0.00020 0.00065 -3.13968 D32 3.12414 0.00003 0.00096 -0.00003 0.00093 3.12507 D33 -0.01144 0.00003 0.00064 0.00019 0.00084 -0.01060 D34 -0.06261 0.00021 0.00925 0.00143 0.01068 -0.05193 D35 3.11096 0.00012 0.00325 -0.00267 0.00058 3.11154 D36 3.11372 0.00013 0.00702 0.00288 0.00990 3.12362 D37 0.00411 0.00003 0.00102 -0.00122 -0.00021 0.00390 D38 3.00113 -0.00004 -0.01105 -0.01508 -0.02613 2.97500 D39 -0.16934 -0.00017 -0.01176 -0.01450 -0.02625 -0.19559 D40 -0.17248 0.00005 -0.00504 -0.01096 -0.01600 -0.18849 D41 2.94024 -0.00008 -0.00576 -0.01037 -0.01613 2.92411 D42 2.76790 -0.00003 0.00076 -0.00001 0.00075 2.76866 D43 -0.41093 -0.00000 0.00094 -0.00023 0.00071 -0.41022 D44 -0.34663 0.00010 0.00142 -0.00054 0.00088 -0.34574 D45 2.75773 0.00012 0.00160 -0.00076 0.00084 2.75857 D46 3.12502 0.00002 0.00019 -0.00016 0.00005 3.12506 D47 -0.02094 0.00001 -0.00004 -0.00031 -0.00034 -0.02129 D48 0.01891 -0.00001 0.00004 0.00008 0.00012 0.01903 D49 -3.12705 -0.00002 -0.00019 -0.00008 -0.00027 -3.12732 D50 -3.10947 -0.00001 -0.00014 0.00011 -0.00002 -3.10949 D51 0.00168 -0.00001 -0.00020 0.00039 0.00020 0.00187 D52 -0.00542 0.00002 0.00005 -0.00011 -0.00006 -0.00548 D53 3.10573 0.00002 -0.00001 0.00016 0.00015 3.10588 D54 -0.01676 0.00000 -0.00000 -0.00001 -0.00001 -0.01678 D55 3.12716 -0.00000 -0.00006 -0.00007 -0.00013 3.12703 D56 3.12929 0.00001 0.00023 0.00015 0.00039 3.12968 D57 -0.00997 0.00001 0.00018 0.00009 0.00027 -0.00970 D58 0.00090 -0.00000 -0.00012 -0.00002 -0.00014 0.00076 D59 -3.13627 -0.00002 -0.00065 0.00002 -0.00063 -3.13690 D60 3.14015 0.00000 -0.00006 0.00004 -0.00002 3.14013 D61 0.00299 -0.00002 -0.00059 0.00008 -0.00051 0.00248 D62 0.01249 0.00001 0.00021 -0.00001 0.00019 0.01269 D63 -3.12629 -0.00002 -0.00067 0.00006 -0.00061 -3.12690 D64 -3.13353 0.00003 0.00074 -0.00005 0.00069 -3.13284 D65 0.01087 -0.00000 -0.00014 0.00002 -0.00012 0.01075 D66 -0.01017 -0.00001 -0.00017 0.00008 -0.00009 -0.01026 D67 -3.12176 -0.00001 -0.00010 -0.00018 -0.00027 -3.12203 D68 3.12862 0.00001 0.00070 0.00001 0.00071 3.12934 D69 0.01704 0.00002 0.00078 -0.00025 0.00053 0.01757 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.098080 0.001800 NO RMS Displacement 0.025929 0.001200 NO Predicted change in Energy=-3.059403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116111 -0.178098 -0.402532 2 8 0 -0.012911 -0.129932 1.019570 3 6 0 1.112472 -0.047385 1.771462 4 6 0 2.416521 -0.007171 1.255308 5 6 0 3.491736 0.078611 2.133008 6 6 0 3.324229 0.125264 3.534761 7 6 0 1.996795 0.090761 4.027781 8 6 0 0.918341 0.004047 3.164349 9 1 0 -0.098385 -0.020443 3.545119 10 1 0 1.836476 0.145157 5.096236 11 6 0 4.543440 0.194932 4.328635 12 6 0 4.866189 0.181196 5.654879 13 6 0 4.034645 0.140172 6.865435 14 6 0 4.740072 -0.085893 8.176266 15 6 0 4.085407 0.314927 9.353389 16 6 0 4.675079 0.116014 10.598930 17 6 0 5.924159 -0.507080 10.689860 18 6 0 6.576953 -0.927395 9.528917 19 6 0 5.992951 -0.713434 8.279469 20 1 0 6.506869 -1.063516 7.390181 21 1 0 7.540850 -1.424078 9.594522 22 1 0 6.383925 -0.667114 11.661206 23 1 0 4.162897 0.443439 11.499440 24 1 0 3.112009 0.787047 9.270248 25 8 0 2.808017 0.307504 6.877970 26 1 0 5.932669 0.226631 5.850531 27 1 0 5.425221 0.245942 3.689089 28 1 0 4.497016 0.105154 1.719898 29 1 0 2.598793 -0.041791 0.187898 30 1 0 -0.901472 -0.239623 -0.789564 31 1 0 0.600455 0.726482 -0.787391 32 1 0 0.682547 -1.061083 -0.719575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428756 0.000000 3 C 2.395010 1.355965 0.000000 4 C 2.840692 2.443927 1.403059 0.000000 5 C 4.229622 3.683176 2.409873 1.390613 0.000000 6 C 5.087861 4.186623 2.833884 2.457108 1.412497 7 C 4.820471 3.624494 2.427363 2.805774 2.413537 8 C 3.660518 2.342062 1.407291 2.426748 2.773370 9 H 3.956617 2.529366 2.147734 3.401200 3.859124 10 H 5.770667 4.484987 3.408134 3.887465 3.394854 11 C 6.490327 5.640548 4.285953 3.742990 2.437292 12 C 7.706138 6.737099 5.405883 5.039105 3.781960 13 C 8.263145 7.115463 5.875614 5.840682 4.763865 14 C 9.746040 8.591338 7.360875 7.301010 6.173036 15 C 10.544021 9.297669 8.152008 8.274530 7.248600 16 C 11.912299 10.667796 9.520665 9.613508 8.548307 17 C 12.525287 11.353657 10.144036 10.077907 8.915124 18 C 11.871715 10.792185 9.529590 9.306376 8.076515 19 C 10.497665 9.440179 8.161915 7.913817 6.682993 20 H 10.116923 9.163176 7.855065 7.448724 6.167119 21 H 12.514804 11.500605 10.218591 9.889837 8.621346 22 H 13.603617 12.427891 11.224051 11.156099 9.985360 23 H 12.586490 11.295742 10.206839 10.401688 9.397532 24 H 10.172000 8.870156 7.805525 8.084167 7.182359 25 O 7.777395 6.516888 5.392332 5.645052 4.799430 26 H 8.549675 7.669109 6.320458 5.790858 4.449724 27 H 6.716236 6.069670 4.728969 3.878097 2.487520 28 H 4.876194 4.570030 3.388372 2.134695 1.087177 29 H 2.555562 2.742343 2.171832 1.083413 2.143663 30 H 1.090438 2.018549 3.263706 3.904435 5.286111 31 H 1.095887 2.091596 2.721904 2.830011 4.160285 32 H 1.095914 2.091729 2.723542 2.831529 4.162652 6 7 8 9 10 6 C 0.000000 7 C 1.416453 0.000000 8 C 2.437251 1.384232 0.000000 9 H 3.425729 2.152930 1.085964 0.000000 10 H 2.156852 1.081784 2.143611 2.485371 0.000000 11 C 1.456560 2.566469 3.812262 4.712412 2.814133 12 C 2.622150 3.299855 4.671148 5.398031 3.080997 13 C 3.405629 3.493931 4.840240 5.303983 2.821709 14 C 4.857239 4.976615 6.303414 6.697945 4.239203 15 C 5.871269 5.724914 6.959250 7.166072 4.817662 16 C 7.192174 7.096044 8.330583 8.518264 6.191782 17 C 7.639040 7.756602 9.052777 9.357091 6.958678 18 C 6.900596 7.230283 8.567100 9.010469 6.578082 19 C 5.507971 5.890062 7.240918 7.745881 5.305322 20 H 5.138741 5.742722 7.087241 7.713746 5.341877 21 H 7.543279 8.001243 9.340465 9.844967 7.432158 22 H 8.719444 8.836880 10.125198 10.407179 8.027323 23 H 8.015030 7.787301 8.955107 9.035758 6.819254 24 H 5.777440 5.404810 6.535080 6.613302 4.411506 25 O 3.387733 2.971301 4.177791 4.434254 2.035884 26 H 3.489559 4.339582 5.692855 6.461391 4.165861 27 H 2.110107 3.448608 4.543768 5.531900 3.856075 28 H 2.160917 3.402593 3.860515 4.946203 4.298806 29 H 3.428652 3.889045 3.418373 4.306525 4.970699 30 H 6.057184 5.631689 4.359418 4.413895 6.502849 31 H 5.144065 5.053691 4.029791 4.451620 6.040095 32 H 5.146384 5.058793 4.034224 4.458745 6.050638 11 12 13 14 15 11 C 0.000000 12 C 1.365019 0.000000 13 C 2.587900 1.469216 0.000000 14 C 3.862873 2.538628 1.505659 0.000000 15 C 5.047013 3.782391 2.494600 1.405297 0.000000 16 C 6.272173 4.948173 3.788103 2.431932 1.392355 17 C 6.547089 5.190766 4.314558 2.810269 2.417200 18 C 5.695413 4.377655 3.833688 2.431445 2.789620 19 C 4.305264 2.993063 2.561854 1.405049 2.418585 20 H 3.848611 2.693030 2.799306 2.166852 3.408484 21 H 6.271780 5.025087 4.710442 3.412703 3.875870 22 H 7.609014 6.252928 5.400948 3.896778 3.402001 23 H 7.185193 5.892561 4.645688 3.414207 2.151291 24 H 5.178719 4.063877 2.655716 2.146954 1.085041 25 O 3.086012 2.397494 1.238053 2.360756 2.785584 26 H 2.060856 1.085230 2.154066 2.632300 3.961084 27 H 1.090486 2.044759 3.469015 4.551296 5.821009 28 H 2.610695 3.952992 5.166389 6.463766 7.647458 29 H 4.580763 5.922726 6.832590 8.270492 9.292119 30 H 7.485444 8.658744 9.116387 10.594185 11.316182 31 H 6.481004 7.745752 8.408518 9.906742 10.730782 32 H 6.478309 7.725269 8.379257 9.826011 10.720889 16 17 18 19 20 16 C 0.000000 17 C 1.398826 0.000000 18 C 2.418834 1.396636 0.000000 19 C 2.793684 2.420185 1.395693 0.000000 20 H 3.878507 3.396623 2.144209 1.085127 0.000000 21 H 3.404903 2.157392 1.086321 2.151830 2.461349 22 H 2.159138 1.086513 2.156771 3.404578 4.291142 23 H 1.086487 2.158923 3.404382 3.880163 4.964990 24 H 2.158441 3.405620 3.874540 3.396014 4.299338 25 O 4.167509 4.990430 4.770470 3.626337 3.977884 26 H 4.913356 4.894640 3.908632 2.605206 2.089188 27 H 6.951654 7.058807 6.066860 4.723802 4.072189 28 H 8.880824 9.103394 8.146968 6.777601 6.128410 29 H 10.617224 11.025685 10.191403 8.800280 8.257715 30 H 12.685511 13.358066 12.762090 11.401970 11.066641 31 H 12.108821 12.711836 12.036614 10.647080 10.245122 32 H 12.059620 12.568079 11.823430 10.454857 9.984532 21 22 23 24 25 21 H 0.000000 22 H 2.486493 0.000000 23 H 4.304288 2.488466 0.000000 24 H 4.960731 4.305426 2.488318 0.000000 25 O 5.725185 6.051144 4.817900 2.458733 0.000000 26 H 4.396425 5.896300 5.923619 4.468182 3.290231 27 H 6.491455 8.081301 7.914167 6.065730 4.125834 28 H 8.579813 10.148223 9.791094 7.706557 5.431332 29 H 10.715373 12.097728 11.429472 9.134519 6.702450 30 H 13.435214 14.431958 13.309170 10.879425 8.535264 31 H 12.671942 13.797036 12.795988 10.366662 7.987905 32 H 12.391476 13.636152 12.793777 10.445785 8.007080 26 27 28 29 30 26 H 0.000000 27 H 2.220294 0.000000 28 H 4.374698 2.181536 0.000000 29 H 6.576639 4.508861 2.443740 0.000000 30 H 9.540112 7.766670 5.963216 3.639564 0.000000 31 H 8.529031 6.599104 4.675012 2.352613 1.785819 32 H 8.508130 6.605875 4.675608 2.352544 1.785725 31 32 31 H 0.000000 32 H 1.790733 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.524386 -0.274279 0.302527 2 8 0 5.318480 -1.040485 0.310356 3 6 0 4.138901 -0.397067 0.128013 4 6 0 4.005646 0.985708 -0.068838 5 6 0 2.737001 1.527207 -0.245256 6 6 0 1.566691 0.736415 -0.232336 7 6 0 1.731316 -0.657132 -0.039296 8 6 0 2.988714 -1.207881 0.138819 9 1 0 3.112049 -2.276892 0.284842 10 1 0 0.854577 -1.290816 -0.044616 11 6 0 0.306729 1.445071 -0.410853 12 6 0 -1.020966 1.128524 -0.393439 13 6 0 -1.720887 -0.152468 -0.226810 14 6 0 -3.214065 -0.100445 -0.040473 15 6 0 -3.954333 -1.258565 -0.333087 16 6 0 -5.336066 -1.282128 -0.163057 17 6 0 -6.000277 -0.151048 0.322942 18 6 0 -5.274019 1.000205 0.635606 19 6 0 -3.891034 1.028899 0.449893 20 1 0 -3.341695 1.926121 0.715825 21 1 0 -5.782892 1.876864 1.026260 22 1 0 -7.077907 -0.168967 0.460431 23 1 0 -5.896718 -2.180426 -0.406336 24 1 0 -3.426105 -2.132940 -0.698815 25 8 0 -1.169725 -1.260591 -0.259355 26 1 0 -1.679513 1.976995 -0.548797 27 1 0 0.475776 2.509619 -0.576138 28 1 0 2.647709 2.600588 -0.393023 29 1 0 4.871928 1.636139 -0.085525 30 1 0 7.330637 -0.990713 0.462952 31 1 0 6.667775 0.229215 -0.660230 32 1 0 6.527922 0.467726 1.109029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7491709 0.1384636 0.1299906 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1125.9941481879 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000342 -0.000064 0.000164 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19293888. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2531 170. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 2453 2431. Error on total polarization charges = 0.01028 SCF Done: E(RB3LYP) = -768.564274452 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000016693 -0.000000413 0.000004608 2 8 -0.000013812 0.000003695 0.000006848 3 6 0.000056502 0.000005694 0.000075626 4 6 -0.000002531 0.000007657 0.000113267 5 6 -0.000077705 -0.000027182 0.000025846 6 6 -0.000102421 -0.000125238 -0.000075191 7 6 0.000051329 0.000120529 -0.000113958 8 6 0.000090329 0.000013439 -0.000085098 9 1 -0.000006416 0.000016962 0.000012248 10 1 -0.000020067 -0.000056655 0.000050124 11 6 0.000027694 -0.000030832 0.000039526 12 6 -0.000021719 0.000159773 -0.000035192 13 6 -0.000363438 -0.000229834 -0.000145322 14 6 0.000203026 -0.000137129 0.000199066 15 6 0.000059131 -0.000049113 0.000001852 16 6 0.000036694 -0.000024294 -0.000102467 17 6 -0.000026935 -0.000003563 -0.000083135 18 6 -0.000099073 0.000030406 0.000015715 19 6 -0.000073511 0.000142381 0.000075741 20 1 0.000040216 -0.000018945 0.000036336 21 1 0.000009816 0.000001606 -0.000004365 22 1 0.000008358 0.000007837 0.000006482 23 1 -0.000009187 -0.000005477 0.000006967 24 1 -0.000006733 0.000007231 0.000002942 25 8 0.000262115 0.000133262 0.000007942 26 1 -0.000025153 0.000029060 0.000003059 27 1 -0.000010720 0.000028383 -0.000004300 28 1 0.000002069 0.000000833 -0.000020207 29 1 0.000012179 -0.000007724 0.000000011 30 1 -0.000017611 0.000000114 -0.000008909 31 1 -0.000000735 0.000015347 -0.000005695 32 1 0.000001618 -0.000007807 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363438 RMS 0.000079892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241672 RMS 0.000048904 Search for a local minimum. Step number 15 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 15 DE= -1.13D-05 DEPred=-3.06D-06 R= 3.68D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 5.6803D-01 1.6178D-01 Trust test= 3.68D+00 RLast= 5.39D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00259 0.01304 0.01498 0.02027 0.02300 Eigenvalues --- 0.02570 0.02632 0.02662 0.02723 0.02780 Eigenvalues --- 0.02786 0.02801 0.02807 0.02812 0.02816 Eigenvalues --- 0.02819 0.02824 0.02826 0.02829 0.02832 Eigenvalues --- 0.02845 0.02864 0.02869 0.02872 0.02883 Eigenvalues --- 0.02922 0.05024 0.10127 0.10708 0.15324 Eigenvalues --- 0.15978 0.15993 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.16023 Eigenvalues --- 0.16057 0.16187 0.16618 0.21710 0.21969 Eigenvalues --- 0.22005 0.22031 0.23024 0.23583 0.23974 Eigenvalues --- 0.24137 0.24869 0.24991 0.25202 0.25793 Eigenvalues --- 0.31667 0.31919 0.31992 0.32217 0.33150 Eigenvalues --- 0.33179 0.33218 0.33272 0.33304 0.33457 Eigenvalues --- 0.33639 0.33678 0.33791 0.34132 0.35052 Eigenvalues --- 0.39938 0.43282 0.49673 0.50115 0.50252 Eigenvalues --- 0.50348 0.50975 0.51516 0.53262 0.54965 Eigenvalues --- 0.55557 0.55897 0.56008 0.56046 0.56566 Eigenvalues --- 0.56745 0.57073 0.70439 0.87816 1.09371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-4.77887202D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.48263 -0.25637 -0.23265 -0.16849 0.17489 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01206798 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00006065 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69996 0.00001 0.00027 -0.00013 0.00014 2.70010 R2 2.06063 0.00002 -0.00008 0.00007 -0.00001 2.06062 R3 2.07093 0.00001 -0.00008 0.00007 -0.00001 2.07091 R4 2.07098 0.00001 -0.00005 0.00003 -0.00002 2.07096 R5 2.56240 0.00001 -0.00013 0.00014 0.00001 2.56241 R6 2.65140 -0.00007 0.00038 -0.00031 0.00007 2.65147 R7 2.65939 -0.00012 0.00040 -0.00039 0.00000 2.65940 R8 2.62788 -0.00010 0.00022 -0.00023 -0.00001 2.62787 R9 2.04735 0.00000 -0.00004 0.00003 -0.00002 2.04734 R10 2.66923 -0.00008 0.00020 -0.00026 -0.00006 2.66917 R11 2.05447 0.00001 -0.00006 0.00005 -0.00001 2.05446 R12 2.67671 -0.00010 -0.00002 -0.00018 -0.00020 2.67651 R13 2.75250 0.00002 0.00084 -0.00037 0.00047 2.75297 R14 2.61582 -0.00008 0.00022 -0.00019 0.00004 2.61586 R15 2.04428 0.00005 0.00001 0.00008 0.00009 2.04437 R16 2.05217 0.00001 -0.00006 0.00006 -0.00001 2.05217 R17 2.57951 -0.00002 -0.00022 -0.00002 -0.00024 2.57928 R18 2.06072 -0.00000 0.00003 -0.00003 0.00001 2.06072 R19 2.77642 -0.00001 0.00109 -0.00044 0.00065 2.77707 R20 2.05079 -0.00002 -0.00002 0.00003 0.00001 2.05080 R21 2.84528 0.00021 0.00084 -0.00025 0.00059 2.84588 R22 2.33958 -0.00024 -0.00053 0.00006 -0.00047 2.33911 R23 2.65563 -0.00008 0.00030 -0.00028 0.00002 2.65565 R24 2.65516 -0.00010 0.00029 -0.00033 -0.00004 2.65512 R25 2.63117 -0.00011 0.00014 -0.00021 -0.00007 2.63110 R26 2.05043 0.00001 -0.00001 0.00001 0.00001 2.05044 R27 2.64340 -0.00009 0.00025 -0.00025 -0.00000 2.64340 R28 2.05316 0.00001 -0.00005 0.00005 -0.00000 2.05316 R29 2.63926 -0.00011 0.00025 -0.00027 -0.00001 2.63925 R30 2.05321 0.00001 -0.00003 0.00003 0.00000 2.05321 R31 2.63748 -0.00007 0.00014 -0.00017 -0.00003 2.63744 R32 2.05285 0.00001 -0.00004 0.00004 -0.00001 2.05284 R33 2.05059 -0.00000 -0.00003 0.00003 -0.00001 2.05059 A1 1.84514 0.00000 -0.00017 0.00008 -0.00009 1.84504 A2 1.94082 0.00000 -0.00005 0.00007 0.00002 1.94083 A3 1.94098 -0.00000 -0.00017 0.00009 -0.00008 1.94090 A4 1.91173 -0.00000 0.00018 -0.00013 0.00004 1.91177 A5 1.91154 -0.00000 0.00021 -0.00013 0.00008 1.91162 A6 1.91243 0.00001 0.00002 0.00002 0.00004 1.91246 A7 2.07034 0.00001 0.00002 0.00003 0.00005 2.07039 A8 2.17625 0.00002 -0.00004 0.00010 0.00006 2.17631 A9 2.02258 -0.00000 -0.00014 0.00007 -0.00008 2.02250 A10 2.08435 -0.00001 0.00018 -0.00016 0.00002 2.08437 A11 2.08084 0.00001 -0.00012 0.00012 0.00001 2.08084 A12 2.11518 0.00000 -0.00017 0.00012 -0.00004 2.11514 A13 2.08717 -0.00002 0.00028 -0.00024 0.00004 2.08720 A14 2.13732 -0.00001 -0.00015 0.00003 -0.00011 2.13721 A15 2.06761 -0.00001 0.00021 -0.00017 0.00004 2.06765 A16 2.07824 0.00002 -0.00007 0.00013 0.00007 2.07831 A17 2.04401 0.00000 0.00030 -0.00013 0.00016 2.04417 A18 2.02997 0.00002 0.00001 0.00009 0.00010 2.03006 A19 2.20918 -0.00002 -0.00029 0.00004 -0.00025 2.20893 A20 2.11128 -0.00000 -0.00002 0.00000 -0.00002 2.11126 A21 2.07309 0.00002 -0.00017 0.00018 0.00001 2.07310 A22 2.09875 -0.00001 0.00019 -0.00018 0.00001 2.09876 A23 2.10853 0.00001 -0.00019 0.00014 -0.00005 2.10848 A24 2.06618 0.00000 -0.00019 0.00014 -0.00005 2.06613 A25 2.10846 -0.00002 0.00038 -0.00028 0.00010 2.10856 A26 2.38472 -0.00001 -0.00003 -0.00023 -0.00025 2.38446 A27 1.93846 -0.00000 0.00003 0.00006 0.00010 1.93856 A28 1.95962 0.00001 0.00003 0.00015 0.00018 1.95980 A29 2.30097 -0.00001 -0.00033 0.00007 -0.00028 2.30070 A30 1.99007 0.00001 0.00024 0.00016 0.00038 1.99046 A31 1.99196 -0.00000 0.00022 -0.00023 -0.00002 1.99194 A32 2.04469 0.00010 -0.00086 0.00052 -0.00034 2.04435 A33 2.17162 -0.00006 0.00034 -0.00032 0.00002 2.17164 A34 2.06652 -0.00004 0.00050 -0.00021 0.00030 2.06682 A35 2.05800 -0.00016 0.00001 -0.00030 -0.00029 2.05771 A36 2.15170 0.00019 -0.00021 0.00042 0.00021 2.15191 A37 2.07289 -0.00002 0.00020 -0.00010 0.00011 2.07300 A38 2.10746 0.00002 -0.00007 0.00005 -0.00003 2.10743 A39 2.06899 -0.00001 -0.00041 0.00023 -0.00019 2.06881 A40 2.10672 -0.00001 0.00049 -0.00028 0.00021 2.10693 A41 2.09434 0.00000 -0.00012 0.00007 -0.00005 2.09429 A42 2.09293 -0.00000 0.00016 -0.00009 0.00008 2.09301 A43 2.09590 -0.00000 -0.00004 0.00002 -0.00002 2.09588 A44 2.09138 -0.00002 0.00018 -0.00013 0.00006 2.09144 A45 2.09622 0.00001 -0.00003 0.00003 -0.00000 2.09622 A46 2.09557 0.00001 -0.00015 0.00009 -0.00005 2.09552 A47 2.09720 0.00002 -0.00002 0.00004 0.00002 2.09723 A48 2.09685 -0.00000 -0.00011 0.00005 -0.00005 2.09680 A49 2.08913 -0.00001 0.00013 -0.00010 0.00003 2.08916 A50 2.10289 0.00000 -0.00017 0.00007 -0.00011 2.10278 A51 2.10158 0.00006 -0.00032 0.00031 -0.00001 2.10157 A52 2.07833 -0.00006 0.00050 -0.00038 0.00012 2.07845 D1 -3.13976 -0.00000 0.00048 -0.00039 0.00009 -3.13967 D2 -1.06634 -0.00001 0.00056 -0.00047 0.00009 -1.06625 D3 1.07013 0.00000 0.00042 -0.00033 0.00009 1.07022 D4 -0.00210 -0.00000 0.00042 -0.00037 0.00006 -0.00204 D5 3.13568 -0.00000 0.00002 -0.00024 -0.00022 3.13546 D6 3.14114 -0.00001 -0.00012 -0.00026 -0.00039 3.14075 D7 -0.00051 -0.00000 0.00057 -0.00037 0.00020 -0.00030 D8 0.00348 -0.00001 0.00029 -0.00039 -0.00010 0.00338 D9 -3.13817 -0.00000 0.00099 -0.00050 0.00049 -3.13768 D10 -3.14038 -0.00000 -0.00064 0.00028 -0.00036 -3.14074 D11 -0.00456 -0.00000 -0.00041 -0.00001 -0.00042 -0.00498 D12 -0.00238 -0.00000 -0.00102 0.00040 -0.00062 -0.00300 D13 3.13344 -0.00000 -0.00079 0.00011 -0.00068 3.13276 D14 0.00176 0.00001 0.00079 0.00011 0.00090 0.00266 D15 3.13758 0.00002 0.00097 0.00000 0.00097 3.13855 D16 -3.13977 0.00000 0.00011 0.00021 0.00031 -3.13946 D17 -0.00396 0.00001 0.00028 0.00010 0.00039 -0.00357 D18 -0.00784 -0.00000 -0.00112 0.00018 -0.00094 -0.00877 D19 3.12650 0.00003 0.00041 0.00075 0.00117 3.12766 D20 3.13957 -0.00001 -0.00130 0.00029 -0.00101 3.13856 D21 -0.00928 0.00003 0.00023 0.00086 0.00109 -0.00819 D22 0.00888 -0.00001 0.00038 -0.00019 0.00019 0.00907 D23 -3.12038 -0.00001 0.00007 -0.00014 -0.00006 -3.12044 D24 -3.12461 -0.00005 -0.00133 -0.00082 -0.00216 -3.12677 D25 0.02932 -0.00006 -0.00164 -0.00077 -0.00241 0.02691 D26 -3.06296 0.00002 0.00533 0.00125 0.00657 -3.05639 D27 0.04496 0.00004 0.00715 0.00029 0.00745 0.05240 D28 0.07058 0.00006 0.00703 0.00188 0.00890 0.07949 D29 -3.10468 0.00008 0.00885 0.00093 0.00978 -3.09490 D30 -0.00400 0.00001 0.00067 -0.00010 0.00057 -0.00343 D31 -3.13968 0.00001 0.00044 0.00019 0.00063 -3.13904 D32 3.12507 0.00002 0.00098 -0.00015 0.00083 3.12591 D33 -0.01060 0.00002 0.00075 0.00014 0.00089 -0.00971 D34 -0.05193 0.00008 0.00810 -0.00119 0.00692 -0.04501 D35 3.11154 0.00004 0.00204 -0.00095 0.00109 3.11263 D36 3.12362 0.00005 0.00626 -0.00023 0.00604 3.12966 D37 0.00390 0.00002 0.00020 0.00001 0.00021 0.00411 D38 2.97500 0.00002 -0.01297 0.00073 -0.01224 2.96276 D39 -0.19559 -0.00008 -0.01357 0.00042 -0.01316 -0.20875 D40 -0.18849 0.00006 -0.00690 0.00050 -0.00640 -0.19489 D41 2.92411 -0.00005 -0.00751 0.00018 -0.00732 2.91679 D42 2.76866 -0.00001 0.00075 0.00115 0.00190 2.77056 D43 -0.41022 0.00001 0.00098 0.00162 0.00260 -0.40761 D44 -0.34574 0.00009 0.00131 0.00145 0.00277 -0.34298 D45 2.75857 0.00011 0.00155 0.00192 0.00347 2.76204 D46 3.12506 0.00001 0.00027 0.00016 0.00042 3.12549 D47 -0.02129 0.00001 -0.00005 0.00037 0.00032 -0.02097 D48 0.01903 -0.00001 0.00005 -0.00030 -0.00025 0.01878 D49 -3.12732 -0.00001 -0.00026 -0.00009 -0.00036 -3.12768 D50 -3.10949 -0.00001 -0.00019 -0.00033 -0.00052 -3.11001 D51 0.00187 -0.00001 -0.00013 -0.00027 -0.00041 0.00147 D52 -0.00548 0.00001 0.00005 0.00013 0.00019 -0.00530 D53 3.10588 0.00001 0.00010 0.00019 0.00030 3.10618 D54 -0.01678 0.00001 -0.00002 0.00022 0.00019 -0.01658 D55 3.12703 0.00000 -0.00012 0.00025 0.00013 3.12716 D56 3.12968 0.00001 0.00030 -0.00000 0.00030 3.12998 D57 -0.00970 0.00000 0.00020 0.00004 0.00024 -0.00946 D58 0.00076 -0.00000 -0.00010 0.00004 -0.00006 0.00069 D59 -3.13690 -0.00001 -0.00057 0.00018 -0.00039 -3.13729 D60 3.14013 0.00000 -0.00001 0.00000 -0.00000 3.14013 D61 0.00248 -0.00001 -0.00048 0.00014 -0.00033 0.00215 D62 0.01269 -0.00000 0.00021 -0.00021 -0.00000 0.01268 D63 -3.12690 -0.00001 -0.00058 0.00020 -0.00038 -3.12728 D64 -3.13284 0.00001 0.00068 -0.00035 0.00033 -3.13252 D65 0.01075 0.00000 -0.00011 0.00006 -0.00005 0.01070 D66 -0.01026 -0.00001 -0.00018 0.00012 -0.00006 -0.01032 D67 -3.12203 -0.00000 -0.00022 0.00005 -0.00017 -3.12220 D68 3.12934 0.00000 0.00060 -0.00029 0.00032 3.12965 D69 0.01757 0.00000 0.00056 -0.00036 0.00021 0.01778 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.050534 0.001800 NO RMS Displacement 0.012071 0.001200 NO Predicted change in Energy=-2.373245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117051 -0.191379 -0.400503 2 8 0 -0.012140 -0.130418 1.021168 3 6 0 1.113343 -0.045816 1.772691 4 6 0 2.417755 -0.015129 1.256699 5 6 0 3.492971 0.074455 2.134010 6 6 0 3.325038 0.133202 3.535226 7 6 0 1.997431 0.108199 4.028055 8 6 0 0.918887 0.018681 3.164991 9 1 0 -0.098108 0.002072 3.545463 10 1 0 1.837018 0.171899 5.096030 11 6 0 4.544220 0.207059 4.329222 12 6 0 4.866411 0.197619 5.655510 13 6 0 4.034126 0.151193 6.865782 14 6 0 4.739225 -0.083705 8.175597 15 6 0 4.083886 0.309521 9.354917 16 6 0 4.673016 0.102885 10.599416 17 6 0 5.922313 -0.520267 10.686891 18 6 0 6.575816 -0.932935 9.523613 19 6 0 5.992336 -0.711307 8.275278 20 1 0 6.506812 -1.055347 7.383961 21 1 0 7.540047 -1.429305 9.586552 22 1 0 6.381881 -0.686024 11.657372 23 1 0 4.160347 0.424344 11.501792 24 1 0 3.110462 0.781993 9.274078 25 8 0 2.808176 0.321571 6.878954 26 1 0 5.932616 0.246326 5.851899 27 1 0 5.426034 0.258481 3.689751 28 1 0 4.498467 0.094446 1.721067 29 1 0 2.600209 -0.059438 0.189687 30 1 0 -0.900708 -0.252139 -0.787183 31 1 0 0.605133 0.707872 -0.793029 32 1 0 0.680004 -1.079362 -0.709664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428830 0.000000 3 C 2.395112 1.355971 0.000000 4 C 2.840884 2.444004 1.403097 0.000000 5 C 4.229806 3.683232 2.409906 1.390607 0.000000 6 C 5.087878 4.186495 2.833756 2.457001 1.412466 7 C 4.820551 3.624457 2.427344 2.805762 2.413542 8 C 3.660576 2.342012 1.407293 2.426794 2.773436 9 H 3.956560 2.529232 2.147703 3.401221 3.859182 10 H 5.770800 4.485007 3.408179 3.887505 3.394884 11 C 6.490676 5.640703 4.286106 3.743209 2.437553 12 C 7.706039 6.736839 5.405651 5.038920 3.781861 13 C 8.261945 7.114148 5.874467 5.839703 4.763235 14 C 9.742976 8.588569 7.358373 7.298293 6.170813 15 C 10.543002 9.296362 8.151106 8.274208 7.248857 16 C 11.909728 10.665269 9.518637 9.611789 8.547305 17 C 12.519566 11.348828 10.139736 10.073014 8.911070 18 C 11.863964 10.785953 9.523779 9.299124 8.070006 19 C 10.490876 9.434685 8.156659 7.907132 6.676782 20 H 10.108084 9.156275 7.848248 7.439474 6.158058 21 H 12.504983 11.492974 10.211414 9.880497 8.612810 22 H 13.597246 12.422602 11.219370 11.150712 9.980909 23 H 12.585388 11.294286 10.205914 10.401524 9.398040 24 H 10.173764 8.870945 7.806699 8.086632 7.185228 25 O 7.777903 6.517065 5.392713 5.645844 4.800470 26 H 8.550141 7.669291 6.320655 5.791241 4.450181 27 H 6.716982 6.070117 4.729378 3.878704 2.488158 28 H 4.876429 4.570120 3.388422 2.134715 1.087172 29 H 2.555739 2.742401 2.171832 1.083405 2.143675 30 H 1.090434 2.018539 3.263729 3.904590 5.286251 31 H 1.095880 2.091666 2.721992 2.830144 4.160334 32 H 1.095906 2.091731 2.723617 2.831776 4.162999 6 7 8 9 10 6 C 0.000000 7 C 1.416350 0.000000 8 C 2.437161 1.384251 0.000000 9 H 3.425672 2.153007 1.085961 0.000000 10 H 2.156805 1.081831 2.143677 2.485520 0.000000 11 C 1.456807 2.566438 3.812343 4.712483 2.813924 12 C 2.622133 3.299644 4.670937 5.397868 3.080730 13 C 3.405251 3.493232 4.839229 5.303029 2.821300 14 C 4.855926 4.975577 6.301717 6.696662 4.239324 15 C 5.871604 5.724445 6.958232 7.164729 4.817206 16 C 7.191713 7.095179 8.328941 8.516574 6.191519 17 C 7.636698 7.754982 9.050067 9.355120 6.958911 18 C 6.896737 7.228189 8.563790 9.008538 6.578780 19 C 5.504159 5.888102 7.237942 7.744259 5.306066 20 H 5.133137 5.740248 7.083654 7.712144 5.343008 21 H 7.538320 7.998837 9.336641 9.843018 7.433248 22 H 8.716918 8.835194 10.122324 10.405132 8.027641 23 H 8.015527 7.786841 8.953986 9.034152 6.818751 24 H 5.779394 5.404960 6.535028 6.612127 4.410211 25 O 3.388679 2.971609 4.177880 4.434042 2.035772 26 H 3.489876 4.339489 5.692871 6.461341 4.165429 27 H 2.110393 3.448529 4.543925 5.531972 3.855665 28 H 2.160928 3.402582 3.860577 4.946256 4.298800 29 H 3.428574 3.889025 3.418389 4.306498 4.970732 30 H 6.057115 5.631658 4.359352 4.413685 6.502857 31 H 5.144115 5.053806 4.029807 4.451428 6.040349 32 H 5.146418 5.058844 4.034318 4.458819 6.050655 11 12 13 14 15 11 C 0.000000 12 C 1.364895 0.000000 13 C 2.587944 1.469561 0.000000 14 C 3.862276 2.538928 1.505973 0.000000 15 C 5.047773 3.782919 2.494661 1.405308 0.000000 16 C 6.272382 4.948594 3.788210 2.431892 1.392319 17 C 6.545846 5.190865 4.314739 2.810138 2.417129 18 C 5.692861 4.377492 3.834003 2.431338 2.789600 19 C 4.302534 2.992831 2.562258 1.405029 2.418654 20 H 3.844069 2.692282 2.799718 2.166826 3.408533 21 H 6.268348 5.024769 4.710843 3.412629 3.875850 22 H 7.607653 6.252984 5.401131 3.896647 3.401939 23 H 7.186121 5.893127 4.645765 3.414204 2.151303 24 H 5.180523 4.064343 2.655363 2.146850 1.085044 25 O 3.086761 2.397605 1.237803 2.361034 2.785314 26 H 2.061003 1.085235 2.154361 2.632997 3.961430 27 H 1.090488 2.044772 3.469308 4.551002 5.822205 28 H 2.610985 3.952957 5.165939 6.461475 7.648123 29 H 4.581042 5.922582 6.831598 8.267451 9.291871 30 H 7.485700 8.658535 9.114995 10.590970 11.314761 31 H 6.481101 7.746128 8.409832 9.907248 10.735045 32 H 6.478998 7.724774 8.375667 9.819189 10.714999 16 17 18 19 20 16 C 0.000000 17 C 1.398825 0.000000 18 C 2.418867 1.396630 0.000000 19 C 2.793766 2.420181 1.395675 0.000000 20 H 3.878589 3.396659 2.144262 1.085124 0.000000 21 H 3.404903 2.157350 1.086318 2.151830 2.461468 22 H 2.159135 1.086514 2.156734 3.404547 4.291159 23 H 1.086484 2.158907 3.404392 3.880242 4.965069 24 H 2.158538 3.405646 3.874522 3.395989 4.299250 25 O 4.167408 4.990683 4.771071 3.627041 3.978799 26 H 4.913866 4.895397 3.909712 2.606414 2.090758 27 H 6.952318 7.057812 6.064274 4.721043 4.067114 28 H 8.880068 9.098967 8.139448 6.770418 6.117503 29 H 10.615335 11.019983 10.182859 8.792510 8.246876 30 H 12.682550 13.352148 12.754388 11.395310 11.058214 31 H 12.112039 12.710990 12.032223 10.642848 10.237281 32 H 12.051438 12.556904 11.811097 10.444401 9.972915 21 22 23 24 25 21 H 0.000000 22 H 2.486385 0.000000 23 H 4.304246 2.488440 0.000000 24 H 4.960716 4.305502 2.488550 0.000000 25 O 5.726015 6.051437 4.817630 2.457638 0.000000 26 H 4.397637 5.897001 5.924012 4.467975 3.289776 27 H 6.487676 8.080143 7.915647 6.068002 4.126522 28 H 8.569649 10.143300 9.792126 7.710204 5.432538 29 H 10.704187 12.091379 11.429427 9.137534 6.703336 30 H 13.425589 14.425370 13.307547 10.880619 8.535492 31 H 12.664764 13.795877 12.801662 10.374430 7.991367 32 H 12.377185 13.623865 12.786461 10.442551 8.004927 26 27 28 29 30 26 H 0.000000 27 H 2.220734 0.000000 28 H 4.375343 2.182430 0.000000 29 H 6.577163 4.509635 2.443807 0.000000 30 H 9.540451 7.767325 5.963433 3.639756 0.000000 31 H 8.529371 6.598360 4.674935 2.352620 1.785837 32 H 8.508907 6.608289 4.676210 2.352926 1.785766 31 32 31 H 0.000000 32 H 1.790744 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.521752 -0.273104 0.318778 2 8 0 5.316553 -1.040584 0.313857 3 6 0 4.137391 -0.397100 0.129024 4 6 0 4.003744 0.986930 -0.058806 5 6 0 2.735613 1.528233 -0.239430 6 6 0 1.566200 0.736063 -0.238524 7 6 0 1.731156 -0.658557 -0.054489 8 6 0 2.988122 -1.209289 0.126848 9 1 0 3.111922 -2.279239 0.265383 10 1 0 0.855061 -1.293068 -0.069067 11 6 0 0.306334 1.444220 -0.421657 12 6 0 -1.021072 1.126789 -0.408642 13 6 0 -1.720661 -0.154033 -0.236366 14 6 0 -3.213031 -0.100701 -0.041575 15 6 0 -3.955153 -1.259603 -0.326342 16 6 0 -5.335933 -1.282169 -0.148894 17 6 0 -5.997187 -0.149136 0.336586 18 6 0 -5.268971 1.002993 0.641340 19 6 0 -3.886992 1.030642 0.448268 20 1 0 -3.335946 1.928646 0.707945 21 1 0 -5.775633 1.881272 1.031220 22 1 0 -7.074123 -0.166087 0.479535 23 1 0 -5.898182 -2.181114 -0.386008 24 1 0 -3.428942 -2.135227 -0.691998 25 8 0 -1.170379 -1.262233 -0.271571 26 1 0 -1.679976 1.974327 -0.567573 27 1 0 0.475423 2.508660 -0.587612 28 1 0 2.646029 2.602416 -0.381021 29 1 0 4.869412 1.638340 -0.065870 30 1 0 7.327701 -0.989955 0.478838 31 1 0 6.670377 0.237491 -0.639427 32 1 0 6.519625 0.463012 1.130651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7434053 0.1385524 0.1300803 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0388596658 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000194 -0.000019 0.000040 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19309107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2525 381. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2490 2431. Error on total polarization charges = 0.01028 SCF Done: E(RB3LYP) = -768.564277499 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000015385 -0.000002687 0.000066787 2 8 -0.000023333 0.000011272 -0.000052115 3 6 0.000079361 0.000008213 0.000092138 4 6 -0.000052169 0.000011482 0.000114624 5 6 -0.000079468 -0.000010026 0.000043300 6 6 0.000041566 -0.000116059 -0.000009812 7 6 0.000005230 0.000072874 -0.000074755 8 6 0.000100143 -0.000004247 -0.000118969 9 1 -0.000004383 0.000005663 0.000021053 10 1 -0.000021012 -0.000033953 0.000019788 11 6 -0.000047753 0.000121297 -0.000055093 12 6 -0.000130215 -0.000064971 0.000052152 13 6 0.000087257 -0.000037620 -0.000096992 14 6 0.000085271 -0.000086689 0.000090475 15 6 0.000057874 -0.000061710 -0.000034537 16 6 0.000041112 -0.000029140 -0.000081869 17 6 -0.000017660 0.000005322 -0.000074692 18 6 -0.000070112 0.000050277 0.000024912 19 6 -0.000105946 0.000121325 0.000056793 20 1 0.000038167 -0.000022367 0.000034655 21 1 0.000007676 -0.000008621 -0.000006889 22 1 0.000000311 -0.000003490 0.000008137 23 1 -0.000010168 0.000000592 0.000006795 24 1 -0.000007328 0.000002849 0.000020498 25 8 0.000029575 0.000069164 0.000012812 26 1 -0.000017300 -0.000010217 0.000006021 27 1 -0.000010203 0.000023998 -0.000007118 28 1 0.000004460 -0.000008519 -0.000019609 29 1 0.000017294 -0.000011253 -0.000009325 30 1 -0.000015091 -0.000002501 -0.000018147 31 1 0.000001107 0.000018738 -0.000005697 32 1 0.000000353 -0.000008999 -0.000005323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130215 RMS 0.000051971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135133 RMS 0.000037480 Search for a local minimum. Step number 16 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 15 16 DE= -3.05D-06 DEPred=-2.37D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.6803D-01 8.6511D-02 Trust test= 1.28D+00 RLast= 2.88D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00248 0.00987 0.01488 0.02027 0.02357 Eigenvalues --- 0.02501 0.02634 0.02662 0.02723 0.02781 Eigenvalues --- 0.02786 0.02801 0.02808 0.02811 0.02819 Eigenvalues --- 0.02822 0.02825 0.02828 0.02832 0.02834 Eigenvalues --- 0.02845 0.02865 0.02871 0.02873 0.02887 Eigenvalues --- 0.02975 0.04595 0.10122 0.10709 0.15351 Eigenvalues --- 0.15929 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16031 Eigenvalues --- 0.16056 0.16168 0.16567 0.21784 0.21970 Eigenvalues --- 0.22009 0.22032 0.23018 0.23540 0.23941 Eigenvalues --- 0.24097 0.24834 0.24978 0.25099 0.25926 Eigenvalues --- 0.30785 0.31919 0.31987 0.32177 0.33150 Eigenvalues --- 0.33179 0.33219 0.33266 0.33304 0.33448 Eigenvalues --- 0.33568 0.33650 0.33805 0.34027 0.34936 Eigenvalues --- 0.41572 0.43282 0.49723 0.50110 0.50259 Eigenvalues --- 0.50366 0.50968 0.51753 0.53255 0.55173 Eigenvalues --- 0.55481 0.55896 0.56005 0.56078 0.56589 Eigenvalues --- 0.56880 0.57075 0.70119 0.87295 1.07744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.62702920D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.29888 -1.82724 0.46813 0.06023 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00562586 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70010 -0.00004 0.00003 -0.00011 -0.00008 2.70002 R2 2.06062 0.00002 0.00003 0.00003 0.00005 2.06068 R3 2.07091 0.00002 0.00002 0.00003 0.00005 2.07096 R4 2.07096 0.00001 -0.00000 0.00002 0.00002 2.07098 R5 2.56241 0.00003 0.00010 -0.00006 0.00004 2.56245 R6 2.65147 -0.00010 -0.00011 -0.00007 -0.00017 2.65130 R7 2.65940 -0.00013 -0.00022 -0.00003 -0.00025 2.65915 R8 2.62787 -0.00008 -0.00015 0.00002 -0.00013 2.62773 R9 2.04734 0.00001 -0.00001 0.00006 0.00005 2.04739 R10 2.66917 -0.00008 -0.00014 0.00002 -0.00012 2.66905 R11 2.05446 0.00001 0.00003 -0.00001 0.00002 2.05448 R12 2.67651 -0.00005 -0.00016 0.00004 -0.00013 2.67639 R13 2.75297 -0.00008 0.00006 -0.00007 -0.00000 2.75296 R14 2.61586 -0.00006 -0.00008 0.00001 -0.00007 2.61579 R15 2.04437 0.00002 0.00005 0.00001 0.00006 2.04443 R16 2.05217 0.00001 0.00003 -0.00001 0.00003 2.05220 R17 2.57928 0.00002 -0.00006 0.00005 -0.00001 2.57927 R18 2.06072 -0.00000 -0.00001 0.00000 -0.00001 2.06072 R19 2.77707 -0.00011 0.00003 -0.00015 -0.00011 2.77695 R20 2.05080 -0.00002 -0.00006 -0.00002 -0.00009 2.05071 R21 2.84588 0.00005 0.00054 -0.00002 0.00052 2.84639 R22 2.33911 -0.00002 -0.00022 0.00009 -0.00013 2.33897 R23 2.65565 -0.00008 -0.00010 0.00002 -0.00008 2.65557 R24 2.65512 -0.00011 -0.00020 -0.00002 -0.00022 2.65490 R25 2.63110 -0.00008 -0.00016 0.00001 -0.00015 2.63095 R26 2.05044 0.00001 -0.00001 -0.00000 -0.00001 2.05043 R27 2.64340 -0.00009 -0.00015 0.00001 -0.00013 2.64326 R28 2.05316 0.00001 0.00003 -0.00000 0.00003 2.05318 R29 2.63925 -0.00010 -0.00017 -0.00001 -0.00019 2.63906 R30 2.05321 0.00001 0.00002 -0.00000 0.00002 2.05323 R31 2.63744 -0.00005 -0.00009 0.00003 -0.00006 2.63739 R32 2.05284 0.00001 0.00001 0.00002 0.00003 2.05287 R33 2.05059 -0.00000 -0.00002 -0.00001 -0.00004 2.05055 A1 1.84504 0.00001 -0.00001 0.00007 0.00006 1.84510 A2 1.94083 -0.00000 0.00007 -0.00011 -0.00004 1.94079 A3 1.94090 0.00000 0.00002 -0.00001 0.00001 1.94090 A4 1.91177 -0.00001 -0.00007 0.00007 -0.00000 1.91177 A5 1.91162 -0.00001 -0.00004 0.00002 -0.00002 1.91160 A6 1.91246 0.00000 0.00003 -0.00003 -0.00000 1.91246 A7 2.07039 -0.00003 0.00012 -0.00034 -0.00022 2.07017 A8 2.17631 -0.00000 0.00012 -0.00020 -0.00007 2.17624 A9 2.02250 0.00002 -0.00003 0.00014 0.00011 2.02261 A10 2.08437 -0.00002 -0.00010 0.00006 -0.00003 2.08434 A11 2.08084 0.00002 0.00008 -0.00005 0.00004 2.08088 A12 2.11514 0.00000 0.00005 -0.00001 0.00004 2.11518 A13 2.08720 -0.00003 -0.00013 0.00006 -0.00008 2.08713 A14 2.13721 0.00000 -0.00003 0.00003 0.00000 2.13721 A15 2.06765 -0.00002 -0.00009 -0.00001 -0.00010 2.06755 A16 2.07831 0.00002 0.00012 -0.00002 0.00010 2.07841 A17 2.04417 -0.00003 -0.00001 -0.00003 -0.00004 2.04414 A18 2.03006 0.00001 0.00003 -0.00001 0.00001 2.03008 A19 2.20893 0.00002 -0.00001 0.00004 0.00003 2.20896 A20 2.11126 -0.00001 -0.00002 -0.00001 -0.00002 2.11123 A21 2.07310 0.00002 0.00005 0.00002 0.00006 2.07317 A22 2.09876 -0.00002 -0.00003 -0.00001 -0.00004 2.09873 A23 2.10848 0.00002 0.00007 -0.00002 0.00005 2.10853 A24 2.06613 0.00001 0.00003 0.00005 0.00009 2.06622 A25 2.10856 -0.00003 -0.00010 -0.00004 -0.00014 2.10842 A26 2.38446 -0.00000 0.00006 -0.00000 0.00006 2.38452 A27 1.93856 -0.00001 -0.00006 -0.00002 -0.00007 1.93848 A28 1.95980 0.00001 0.00002 0.00000 0.00002 1.95982 A29 2.30070 0.00003 -0.00002 0.00006 0.00005 2.30075 A30 1.99046 -0.00001 -0.00000 -0.00008 -0.00007 1.99039 A31 1.99194 -0.00002 0.00002 0.00001 0.00003 1.99197 A32 2.04435 0.00013 0.00032 0.00015 0.00046 2.04481 A33 2.17164 -0.00006 -0.00009 -0.00012 -0.00021 2.17143 A34 2.06682 -0.00007 -0.00026 -0.00000 -0.00026 2.06656 A35 2.05771 -0.00011 -0.00072 0.00000 -0.00072 2.05699 A36 2.15191 0.00014 0.00086 0.00006 0.00092 2.15283 A37 2.07300 -0.00003 -0.00011 -0.00006 -0.00017 2.07283 A38 2.10743 0.00002 0.00011 0.00002 0.00013 2.10756 A39 2.06881 0.00001 -0.00004 -0.00002 -0.00006 2.06875 A40 2.10693 -0.00003 -0.00007 -0.00000 -0.00007 2.10686 A41 2.09429 0.00001 0.00000 0.00002 0.00002 2.09431 A42 2.09301 -0.00001 -0.00000 -0.00004 -0.00004 2.09297 A43 2.09588 0.00000 0.00000 0.00002 0.00002 2.09590 A44 2.09144 -0.00002 -0.00010 -0.00003 -0.00012 2.09132 A45 2.09622 0.00001 0.00004 0.00002 0.00006 2.09628 A46 2.09552 0.00001 0.00006 0.00001 0.00007 2.09559 A47 2.09723 0.00001 0.00010 -0.00001 0.00009 2.09732 A48 2.09680 0.00000 -0.00000 0.00004 0.00004 2.09684 A49 2.08916 -0.00001 -0.00009 -0.00004 -0.00013 2.08903 A50 2.10278 0.00001 0.00000 0.00006 0.00006 2.10284 A51 2.10157 0.00005 0.00042 0.00003 0.00046 2.10203 A52 2.07845 -0.00006 -0.00043 -0.00009 -0.00052 2.07793 D1 -3.13967 -0.00000 -0.00023 0.00010 -0.00013 -3.13981 D2 -1.06625 -0.00000 -0.00029 0.00016 -0.00012 -1.06637 D3 1.07022 -0.00000 -0.00018 0.00004 -0.00015 1.07007 D4 -0.00204 -0.00000 -0.00030 0.00021 -0.00008 -0.00213 D5 3.13546 -0.00000 -0.00020 0.00008 -0.00012 3.13535 D6 3.14075 -0.00001 -0.00039 -0.00015 -0.00054 3.14021 D7 -0.00030 -0.00001 -0.00014 -0.00022 -0.00036 -0.00066 D8 0.00338 -0.00001 -0.00049 -0.00002 -0.00051 0.00287 D9 -3.13768 -0.00001 -0.00024 -0.00008 -0.00032 -3.13800 D10 -3.14074 0.00000 -0.00001 0.00019 0.00018 -3.14056 D11 -0.00498 0.00000 -0.00011 0.00024 0.00014 -0.00484 D12 -0.00300 0.00001 0.00009 0.00006 0.00015 -0.00286 D13 3.13276 0.00000 -0.00002 0.00012 0.00010 3.13286 D14 0.00266 0.00000 0.00046 0.00000 0.00047 0.00313 D15 3.13855 0.00000 0.00065 -0.00016 0.00049 3.13904 D16 -3.13946 0.00000 0.00022 0.00007 0.00029 -3.13917 D17 -0.00357 0.00000 0.00041 -0.00010 0.00031 -0.00326 D18 -0.00877 0.00000 -0.00002 -0.00004 -0.00005 -0.00883 D19 3.12766 0.00002 0.00178 -0.00013 0.00164 3.12931 D20 3.13856 0.00000 -0.00021 0.00013 -0.00008 3.13848 D21 -0.00819 0.00002 0.00159 0.00003 0.00162 -0.00657 D22 0.00907 -0.00001 -0.00040 0.00008 -0.00032 0.00875 D23 -3.12044 -0.00001 -0.00070 -0.00017 -0.00086 -3.12130 D24 -3.12677 -0.00003 -0.00240 0.00019 -0.00221 -3.12898 D25 0.02691 -0.00003 -0.00270 -0.00006 -0.00276 0.02415 D26 -3.05639 0.00003 0.00135 0.00109 0.00243 -3.05396 D27 0.05240 0.00002 0.00231 0.00041 0.00272 0.05512 D28 0.07949 0.00005 0.00333 0.00098 0.00432 0.08380 D29 -3.09490 0.00004 0.00430 0.00030 0.00460 -3.09031 D30 -0.00343 0.00000 0.00037 -0.00010 0.00028 -0.00315 D31 -3.13904 0.00000 0.00048 -0.00016 0.00032 -3.13872 D32 3.12591 0.00001 0.00067 0.00016 0.00083 3.12673 D33 -0.00971 0.00001 0.00077 0.00010 0.00087 -0.00884 D34 -0.04501 -0.00001 0.00348 -0.00143 0.00205 -0.04296 D35 3.11263 -0.00000 0.00142 -0.00081 0.00060 3.11323 D36 3.12966 0.00000 0.00250 -0.00074 0.00177 3.13142 D37 0.00411 0.00001 0.00044 -0.00012 0.00032 0.00443 D38 2.96276 0.00003 -0.00089 0.00026 -0.00063 2.96213 D39 -0.20875 -0.00001 -0.00207 0.00118 -0.00089 -0.20964 D40 -0.19489 0.00003 0.00117 -0.00036 0.00081 -0.19407 D41 2.91679 -0.00001 -0.00001 0.00056 0.00055 2.91734 D42 2.77056 0.00003 0.00219 0.00194 0.00413 2.77469 D43 -0.40761 0.00004 0.00322 0.00191 0.00513 -0.40248 D44 -0.34298 0.00006 0.00330 0.00108 0.00438 -0.33860 D45 2.76204 0.00007 0.00433 0.00105 0.00538 2.76742 D46 3.12549 0.00001 0.00060 0.00002 0.00062 3.12611 D47 -0.02097 0.00001 0.00067 0.00003 0.00070 -0.02027 D48 0.01878 -0.00001 -0.00041 0.00005 -0.00036 0.01841 D49 -3.12768 -0.00000 -0.00034 0.00006 -0.00028 -3.12796 D50 -3.11001 -0.00001 -0.00075 -0.00011 -0.00085 -3.11087 D51 0.00147 -0.00001 -0.00072 -0.00008 -0.00080 0.00067 D52 -0.00530 0.00000 0.00028 -0.00014 0.00014 -0.00516 D53 3.10618 0.00000 0.00031 -0.00011 0.00020 3.10638 D54 -0.01658 0.00000 0.00027 0.00004 0.00031 -0.01627 D55 3.12716 0.00000 0.00025 0.00000 0.00026 3.12742 D56 3.12998 0.00000 0.00021 0.00002 0.00023 3.13021 D57 -0.00946 0.00000 0.00018 -0.00001 0.00017 -0.00929 D58 0.00069 -0.00000 -0.00001 -0.00003 -0.00004 0.00065 D59 -3.13729 0.00000 -0.00019 0.00010 -0.00009 -3.13738 D60 3.14013 -0.00000 0.00001 0.00000 0.00001 3.14014 D61 0.00215 0.00000 -0.00017 0.00013 -0.00004 0.00211 D62 0.01268 -0.00000 -0.00011 -0.00006 -0.00017 0.01251 D63 -3.12728 0.00000 -0.00018 0.00010 -0.00008 -3.12736 D64 -3.13252 -0.00000 0.00007 -0.00019 -0.00012 -3.13264 D65 0.01070 0.00000 -0.00000 -0.00003 -0.00003 0.01067 D66 -0.01032 0.00000 -0.00003 0.00015 0.00012 -0.01020 D67 -3.12220 0.00000 -0.00007 0.00012 0.00005 -3.12215 D68 3.12965 -0.00000 0.00004 -0.00001 0.00002 3.12968 D69 0.01778 -0.00000 -0.00000 -0.00004 -0.00005 0.01773 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.021706 0.001800 NO RMS Displacement 0.005626 0.001200 NO Predicted change in Energy=-5.352039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116416 -0.190007 -0.400188 2 8 0 -0.013023 -0.125294 1.021253 3 6 0 1.112710 -0.043436 1.772745 4 6 0 2.417179 -0.019208 1.256800 5 6 0 3.492647 0.068781 2.133850 6 6 0 3.324934 0.131628 3.534849 7 6 0 1.997291 0.112605 4.027657 8 6 0 0.918499 0.025167 3.164748 9 1 0 -0.098539 0.013451 3.545324 10 1 0 1.837028 0.178730 5.095540 11 6 0 4.544300 0.205322 4.328573 12 6 0 4.866798 0.196587 5.654789 13 6 0 4.034946 0.149202 6.865247 14 6 0 4.740159 -0.085290 8.175388 15 6 0 4.081363 0.302909 9.354397 16 6 0 4.669746 0.097492 10.599362 17 6 0 5.922136 -0.519133 10.687723 18 6 0 6.579318 -0.926511 9.524771 19 6 0 5.996356 -0.706284 8.275980 20 1 0 6.514295 -1.046486 7.385220 21 1 0 7.546122 -1.417819 9.588193 22 1 0 6.381246 -0.683889 11.658601 23 1 0 4.154060 0.414904 11.501468 24 1 0 3.105659 0.770536 9.272933 25 8 0 2.808955 0.318754 6.878582 26 1 0 5.933015 0.245421 5.850824 27 1 0 5.425962 0.256103 3.688846 28 1 0 4.498175 0.084210 1.720762 29 1 0 2.599574 -0.067101 0.189907 30 1 0 -0.901439 -0.247764 -0.787155 31 1 0 0.608094 0.706504 -0.794566 32 1 0 0.676091 -1.080840 -0.707126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428789 0.000000 3 C 2.394937 1.355992 0.000000 4 C 2.840474 2.443894 1.403005 0.000000 5 C 4.229333 3.683105 2.409791 1.390537 0.000000 6 C 5.087490 4.186422 2.833654 2.456884 1.412400 7 C 4.820278 3.624421 2.427234 2.805589 2.413403 8 C 3.660384 2.341995 1.407159 2.426577 2.773245 9 H 3.956598 2.529327 2.147650 3.401065 3.859008 10 H 5.770572 4.484967 3.408073 3.887374 3.394815 11 C 6.490272 5.640644 4.286018 3.743107 2.437504 12 C 7.705734 6.736907 5.405650 5.038800 3.781750 13 C 8.261749 7.114328 5.874534 5.839539 4.763053 14 C 9.743227 8.589294 7.358938 7.298456 6.170915 15 C 10.541143 9.294549 8.149497 8.273110 7.248289 16 C 11.908215 10.663870 9.517433 9.610991 8.547003 17 C 12.520243 11.349972 10.140695 10.073577 8.911610 18 C 11.866607 10.789380 9.526675 9.300857 8.071174 19 C 10.493624 9.438286 8.159745 7.908949 6.677952 20 H 10.113308 9.162671 7.853859 7.443063 6.160443 21 H 12.509029 11.497989 10.215623 9.883030 8.614398 22 H 13.598030 12.423843 11.220419 11.151372 9.981552 23 H 12.582445 11.291205 10.203330 10.399925 9.397315 24 H 10.169931 8.866731 7.803027 8.084312 7.183921 25 O 7.777474 6.516827 5.392402 5.645541 4.800250 26 H 8.549712 7.669260 6.320563 5.791044 4.449999 27 H 6.716434 6.069932 4.729197 3.878585 2.488133 28 H 4.875801 4.569914 3.388269 2.134596 1.087182 29 H 2.555267 2.742296 2.171796 1.083431 2.143586 30 H 1.090462 2.018569 3.263684 3.904256 5.285874 31 H 1.095906 2.091620 2.721788 2.829762 4.159683 32 H 1.095915 2.091707 2.723344 2.831158 4.162423 6 7 8 9 10 6 C 0.000000 7 C 1.416283 0.000000 8 C 2.437055 1.384215 0.000000 9 H 3.425528 2.152901 1.085975 0.000000 10 H 2.156812 1.081864 2.143650 2.485338 0.000000 11 C 1.456806 2.566398 3.812267 4.712351 2.813941 12 C 2.622157 3.299800 4.671055 5.397958 3.081004 13 C 3.405287 3.493607 4.839558 5.303397 2.821981 14 C 4.856389 4.976560 6.302682 6.697779 4.240677 15 C 5.871002 5.723087 6.956479 7.162450 4.815633 16 C 7.191455 7.094332 8.327699 8.514873 6.190553 17 C 7.637575 7.756286 9.051398 9.356604 6.960433 18 C 6.898539 7.231389 8.567407 9.012829 6.582474 19 C 5.506080 5.891634 7.241847 7.748863 5.310222 20 H 5.136665 5.746306 7.090399 7.719964 5.349823 21 H 7.540702 8.003204 9.341747 9.849144 7.438189 22 H 8.717881 8.836558 10.123730 10.406688 8.029184 23 H 8.014657 7.784657 8.951070 9.030282 6.816182 24 H 5.777707 5.401322 6.530634 6.606480 4.405710 25 O 3.388481 2.971374 4.177628 4.433660 2.035556 26 H 3.489810 4.339528 5.692880 6.461330 4.165575 27 H 2.110338 3.448357 4.543702 5.531689 3.855543 28 H 2.160938 3.402498 3.860396 4.946091 4.298809 29 H 3.428451 3.888878 3.418217 4.306405 4.970628 30 H 6.056887 5.631600 4.359381 4.413984 6.502861 31 H 5.143495 5.053358 4.029483 4.451325 6.040047 32 H 5.145950 5.058464 4.034033 4.458795 6.050225 11 12 13 14 15 11 C 0.000000 12 C 1.364891 0.000000 13 C 2.587915 1.469501 0.000000 14 C 3.862745 2.539471 1.506247 0.000000 15 C 5.048043 3.783559 2.494323 1.405267 0.000000 16 C 6.272970 4.949490 3.788041 2.431875 1.392239 17 C 6.546911 5.191957 4.315029 2.810181 2.417014 18 C 5.694104 4.378451 3.834587 2.431254 2.789316 19 C 4.303663 2.993614 2.563036 1.404914 2.418399 20 H 3.845905 2.693300 2.801287 2.166985 3.408473 21 H 6.269698 5.025609 4.711512 3.412489 3.875581 22 H 7.608835 6.254163 5.401426 3.896699 3.401851 23 H 7.186559 5.894007 4.645356 3.414164 2.151219 24 H 5.180333 4.064726 2.654540 2.146773 1.085038 25 O 3.086557 2.397356 1.237732 2.361039 2.783691 26 H 2.060918 1.085188 2.154293 2.633605 3.963199 27 H 1.090485 2.044783 3.469276 4.551476 5.823110 28 H 2.611030 3.952857 5.165708 6.461384 7.648134 29 H 4.580910 5.922396 6.831343 8.267427 9.290882 30 H 7.485455 8.658444 9.115083 10.591562 11.312941 31 H 6.480082 7.745370 8.409913 9.907622 10.734428 32 H 6.478852 7.724494 8.374709 9.818697 10.711904 16 17 18 19 20 16 C 0.000000 17 C 1.398755 0.000000 18 C 2.418634 1.396532 0.000000 19 C 2.793573 2.420131 1.395644 0.000000 20 H 3.878370 3.396363 2.143899 1.085105 0.000000 21 H 3.404727 2.157298 1.086332 2.151734 2.460822 22 H 2.159114 1.086522 2.156694 3.404521 4.290800 23 H 1.086499 2.158866 3.404204 3.880063 4.964864 24 H 2.158418 3.405498 3.874235 3.395739 4.299283 25 O 4.166018 4.990342 4.771650 3.628079 3.981220 26 H 4.915928 4.896964 3.910118 2.605981 2.088368 27 H 6.953578 7.059140 6.065214 4.721582 4.067479 28 H 8.880268 9.099345 8.139735 6.770548 6.117949 29 H 10.614587 11.020340 10.184137 8.793820 8.249653 30 H 12.681091 13.353188 12.757674 11.398695 11.064302 31 H 12.111544 12.711577 12.033743 10.644442 10.240365 32 H 12.048835 12.557033 11.813705 10.447091 9.978570 21 22 23 24 25 21 H 0.000000 22 H 2.486399 0.000000 23 H 4.304136 2.488452 0.000000 24 H 4.960443 4.305372 2.488370 0.000000 25 O 5.726992 6.051045 4.815562 2.454600 0.000000 26 H 4.397318 5.898712 5.926482 4.469958 3.289592 27 H 6.488404 8.081655 7.917071 6.068812 4.126386 28 H 8.569863 10.143795 9.792344 7.710087 5.432456 29 H 10.706099 12.091833 11.428044 9.135597 6.703066 30 H 13.430494 14.426522 13.304415 10.876541 8.535308 31 H 12.666912 13.796516 12.800444 10.372872 7.991954 32 H 12.381618 13.624154 12.782147 10.437049 8.003183 26 27 28 29 30 26 H 0.000000 27 H 2.220668 0.000000 28 H 4.375177 2.182588 0.000000 29 H 6.576890 4.509491 2.443583 0.000000 30 H 9.540218 7.766883 5.962858 3.639283 0.000000 31 H 8.528106 6.596643 4.674062 2.352370 1.785881 32 H 8.508874 6.608575 4.675500 2.352046 1.785783 31 32 31 H 0.000000 32 H 1.790772 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.521755 -0.273036 0.318643 2 8 0 5.317072 -1.041216 0.309926 3 6 0 4.137698 -0.397387 0.127504 4 6 0 4.003663 0.987339 -0.054132 5 6 0 2.735564 1.528954 -0.233494 6 6 0 1.566456 0.736459 -0.236771 7 6 0 1.731757 -0.658795 -0.058448 8 6 0 2.988796 -1.209841 0.121140 9 1 0 3.112769 -2.280381 0.254995 10 1 0 0.855826 -1.293525 -0.075508 11 6 0 0.306673 1.444715 -0.420079 12 6 0 -1.020748 1.127325 -0.407974 13 6 0 -1.720570 -0.153169 -0.234719 14 6 0 -3.213312 -0.100113 -0.040588 15 6 0 -3.953492 -1.261519 -0.319948 16 6 0 -5.334344 -1.285261 -0.143841 17 6 0 -5.997880 -0.150644 0.334571 18 6 0 -5.271715 1.004150 0.633631 19 6 0 -3.889572 1.032788 0.442106 20 1 0 -3.340675 1.933290 0.697569 21 1 0 -5.780046 1.883907 1.018006 22 1 0 -7.074957 -0.168423 0.476412 23 1 0 -5.894910 -2.186416 -0.376576 24 1 0 -3.425619 -2.138315 -0.680347 25 8 0 -1.170271 -1.261315 -0.268846 26 1 0 -1.679434 1.974904 -0.567273 27 1 0 0.475920 2.509208 -0.585512 28 1 0 2.645858 2.603703 -0.370728 29 1 0 4.869076 1.639162 -0.057577 30 1 0 7.328150 -0.990034 0.475958 31 1 0 6.670412 0.241766 -0.637334 32 1 0 6.518834 0.459604 1.133665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7440783 0.1385507 0.1300482 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0437050242 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000028 0.000018 -0.000046 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19324332. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2530 173. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2521 2433. Error on total polarization charges = 0.01028 SCF Done: E(RB3LYP) = -768.564279046 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000006482 0.000003206 0.000031682 2 8 -0.000016687 0.000003480 -0.000039378 3 6 0.000025351 0.000004916 0.000035991 4 6 -0.000010526 0.000000985 0.000028239 5 6 -0.000017130 -0.000005537 0.000012642 6 6 0.000066230 -0.000042143 0.000026529 7 6 -0.000009756 0.000020968 -0.000005452 8 6 0.000025423 -0.000006037 -0.000041073 9 1 -0.000001308 -0.000000601 0.000009694 10 1 -0.000008165 -0.000006159 -0.000006722 11 6 -0.000044638 0.000091036 -0.000046436 12 6 -0.000093324 -0.000109331 0.000070041 13 6 0.000194200 0.000001658 -0.000022294 14 6 -0.000019996 -0.000001939 -0.000033738 15 6 0.000005518 -0.000036606 -0.000003091 16 6 0.000002712 -0.000006172 -0.000017934 17 6 0.000003302 0.000000062 -0.000014054 18 6 -0.000006843 0.000010166 0.000008669 19 6 -0.000032575 0.000052746 0.000005007 20 1 0.000013645 -0.000015466 0.000007113 21 1 0.000001735 -0.000001555 -0.000003919 22 1 -0.000001243 -0.000003245 0.000002999 23 1 -0.000004562 -0.000000290 0.000001916 24 1 0.000001417 -0.000000720 0.000013285 25 8 -0.000076287 0.000042878 0.000000419 26 1 0.000008642 -0.000006069 -0.000000344 27 1 -0.000001955 0.000013807 -0.000000593 28 1 0.000003228 -0.000000549 -0.000006735 29 1 0.000012877 -0.000003594 0.000009488 30 1 -0.000000076 -0.000000420 -0.000009909 31 1 -0.000006442 0.000003504 -0.000006386 32 1 -0.000006285 -0.000002980 -0.000005657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194200 RMS 0.000033757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093689 RMS 0.000017322 Search for a local minimum. Step number 17 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 15 16 17 DE= -1.55D-06 DEPred=-5.35D-07 R= 2.89D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.6803D-01 4.0508D-02 Trust test= 2.89D+00 RLast= 1.35D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00223 0.00727 0.01485 0.01964 0.02029 Eigenvalues --- 0.02603 0.02662 0.02695 0.02725 0.02773 Eigenvalues --- 0.02783 0.02788 0.02809 0.02809 0.02816 Eigenvalues --- 0.02820 0.02826 0.02828 0.02832 0.02840 Eigenvalues --- 0.02846 0.02864 0.02871 0.02877 0.02900 Eigenvalues --- 0.02905 0.04831 0.10118 0.10708 0.14946 Eigenvalues --- 0.15834 0.15986 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16033 Eigenvalues --- 0.16059 0.16154 0.16549 0.21700 0.21967 Eigenvalues --- 0.21989 0.22025 0.23023 0.23438 0.23898 Eigenvalues --- 0.24023 0.24957 0.25011 0.25634 0.26031 Eigenvalues --- 0.30038 0.31919 0.31989 0.32182 0.33150 Eigenvalues --- 0.33178 0.33219 0.33265 0.33304 0.33445 Eigenvalues --- 0.33628 0.33708 0.33798 0.34014 0.34884 Eigenvalues --- 0.40404 0.43315 0.49720 0.49988 0.50280 Eigenvalues --- 0.50350 0.50461 0.51152 0.53271 0.54840 Eigenvalues --- 0.55581 0.55814 0.55984 0.56088 0.56555 Eigenvalues --- 0.56648 0.57079 0.65423 0.87399 1.10597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.68466441D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.54805 -0.37764 -0.17041 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00428925 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70002 -0.00001 -0.00002 -0.00002 -0.00004 2.69998 R2 2.06068 0.00000 0.00003 -0.00001 0.00002 2.06070 R3 2.07096 0.00000 0.00003 -0.00001 0.00001 2.07098 R4 2.07098 0.00000 0.00001 -0.00000 0.00000 2.07098 R5 2.56245 0.00005 0.00002 0.00009 0.00011 2.56256 R6 2.65130 -0.00001 -0.00008 0.00002 -0.00006 2.65124 R7 2.65915 -0.00003 -0.00014 -0.00000 -0.00014 2.65901 R8 2.62773 -0.00001 -0.00007 0.00002 -0.00006 2.62768 R9 2.04739 -0.00001 0.00002 -0.00004 -0.00002 2.04737 R10 2.66905 -0.00002 -0.00008 0.00000 -0.00008 2.66897 R11 2.05448 0.00001 0.00001 0.00001 0.00001 2.05449 R12 2.67639 0.00000 -0.00010 0.00004 -0.00006 2.67633 R13 2.75296 -0.00006 0.00008 -0.00012 -0.00004 2.75292 R14 2.61579 -0.00001 -0.00003 0.00000 -0.00003 2.61576 R15 2.04443 -0.00001 0.00005 -0.00002 0.00002 2.04445 R16 2.05220 0.00000 0.00001 0.00000 0.00001 2.05221 R17 2.57927 0.00001 -0.00004 0.00003 -0.00002 2.57925 R18 2.06072 -0.00000 -0.00000 -0.00000 -0.00001 2.06071 R19 2.77695 -0.00009 0.00005 -0.00019 -0.00014 2.77681 R20 2.05071 0.00001 -0.00005 0.00003 -0.00002 2.05069 R21 2.84639 -0.00005 0.00038 -0.00022 0.00017 2.84656 R22 2.33897 0.00008 -0.00015 0.00013 -0.00002 2.33895 R23 2.65557 -0.00001 -0.00004 0.00001 -0.00003 2.65554 R24 2.65490 -0.00003 -0.00013 0.00001 -0.00012 2.65479 R25 2.63095 -0.00002 -0.00009 0.00001 -0.00009 2.63086 R26 2.05043 -0.00000 -0.00000 -0.00001 -0.00002 2.05041 R27 2.64326 -0.00001 -0.00007 0.00001 -0.00006 2.64320 R28 2.05318 0.00000 0.00001 -0.00000 0.00001 2.05320 R29 2.63906 -0.00002 -0.00010 0.00001 -0.00010 2.63897 R30 2.05323 0.00000 0.00001 -0.00000 0.00001 2.05324 R31 2.63739 -0.00001 -0.00004 0.00001 -0.00003 2.63736 R32 2.05287 0.00000 0.00001 -0.00001 0.00001 2.05288 R33 2.05055 0.00001 -0.00002 0.00001 -0.00001 2.05054 A1 1.84510 0.00001 0.00002 0.00002 0.00003 1.84513 A2 1.94079 0.00001 -0.00002 0.00007 0.00005 1.94084 A3 1.94090 0.00001 -0.00001 0.00005 0.00004 1.94094 A4 1.91177 -0.00001 0.00001 -0.00007 -0.00006 1.91171 A5 1.91160 -0.00001 0.00000 -0.00008 -0.00008 1.91152 A6 1.91246 0.00000 0.00001 0.00000 0.00001 1.91247 A7 2.07017 0.00005 -0.00011 0.00028 0.00017 2.07034 A8 2.17624 0.00003 -0.00003 0.00015 0.00012 2.17636 A9 2.02261 -0.00001 0.00005 -0.00009 -0.00004 2.02256 A10 2.08434 -0.00002 -0.00002 -0.00006 -0.00008 2.08426 A11 2.08088 0.00001 0.00002 0.00003 0.00005 2.08093 A12 2.11518 0.00001 0.00001 0.00006 0.00008 2.11526 A13 2.08713 -0.00002 -0.00004 -0.00009 -0.00013 2.08700 A14 2.13721 0.00001 -0.00002 0.00003 0.00001 2.13723 A15 2.06755 -0.00001 -0.00005 -0.00001 -0.00006 2.06749 A16 2.07841 0.00000 0.00007 -0.00001 0.00005 2.07846 A17 2.04414 -0.00002 0.00001 -0.00006 -0.00005 2.04409 A18 2.03008 -0.00000 0.00002 -0.00000 0.00002 2.03010 A19 2.20896 0.00002 -0.00002 0.00005 0.00003 2.20899 A20 2.11123 0.00000 -0.00002 0.00002 0.00000 2.11123 A21 2.07317 0.00001 0.00004 0.00001 0.00005 2.07322 A22 2.09873 -0.00001 -0.00002 -0.00003 -0.00005 2.09868 A23 2.10853 0.00002 0.00002 0.00004 0.00006 2.10860 A24 2.06622 0.00000 0.00004 0.00001 0.00005 2.06627 A25 2.10842 -0.00002 -0.00006 -0.00006 -0.00012 2.10830 A26 2.38452 0.00001 -0.00001 -0.00002 -0.00003 2.38448 A27 1.93848 -0.00001 -0.00002 0.00002 -0.00000 1.93848 A28 1.95982 -0.00000 0.00004 -0.00002 0.00002 1.95984 A29 2.30075 0.00002 -0.00002 0.00006 0.00004 2.30078 A30 1.99039 -0.00001 0.00003 -0.00007 -0.00004 1.99035 A31 1.99197 -0.00001 0.00001 0.00000 0.00002 1.99198 A32 2.04481 0.00003 0.00020 0.00006 0.00025 2.04507 A33 2.17143 -0.00002 -0.00011 -0.00008 -0.00019 2.17124 A34 2.06656 -0.00001 -0.00009 0.00002 -0.00007 2.06650 A35 2.05699 0.00000 -0.00044 0.00017 -0.00028 2.05671 A36 2.15283 0.00001 0.00054 -0.00014 0.00039 2.15322 A37 2.07283 -0.00001 -0.00007 -0.00003 -0.00010 2.07273 A38 2.10756 0.00001 0.00007 0.00000 0.00007 2.10763 A39 2.06875 0.00001 -0.00006 0.00005 -0.00001 2.06874 A40 2.10686 -0.00002 -0.00000 -0.00006 -0.00006 2.10680 A41 2.09431 0.00000 0.00000 0.00001 0.00002 2.09433 A42 2.09297 -0.00000 -0.00001 -0.00002 -0.00003 2.09294 A43 2.09590 0.00000 0.00001 0.00001 0.00002 2.09592 A44 2.09132 -0.00001 -0.00006 -0.00001 -0.00007 2.09125 A45 2.09628 0.00000 0.00003 -0.00000 0.00003 2.09630 A46 2.09559 0.00001 0.00003 0.00001 0.00004 2.09563 A47 2.09732 0.00000 0.00005 -0.00001 0.00004 2.09735 A48 2.09684 0.00000 0.00001 0.00003 0.00004 2.09688 A49 2.08903 -0.00000 -0.00007 -0.00001 -0.00008 2.08895 A50 2.10284 0.00001 0.00002 0.00003 0.00005 2.10289 A51 2.10203 0.00002 0.00025 -0.00001 0.00024 2.10227 A52 2.07793 -0.00002 -0.00026 -0.00003 -0.00029 2.07764 D1 -3.13981 -0.00000 -0.00006 0.00001 -0.00005 -3.13986 D2 -1.06637 -0.00001 -0.00005 -0.00002 -0.00007 -1.06644 D3 1.07007 0.00001 -0.00007 0.00007 0.00000 1.07008 D4 -0.00213 0.00000 -0.00004 0.00012 0.00008 -0.00204 D5 3.13535 0.00000 -0.00010 0.00014 0.00004 3.13538 D6 3.14021 -0.00000 -0.00036 -0.00000 -0.00036 3.13984 D7 -0.00066 -0.00000 -0.00016 -0.00006 -0.00022 -0.00089 D8 0.00287 -0.00000 -0.00030 -0.00002 -0.00032 0.00256 D9 -3.13800 -0.00000 -0.00009 -0.00008 -0.00017 -3.13817 D10 -3.14056 0.00000 0.00004 0.00005 0.00009 -3.14047 D11 -0.00484 0.00000 0.00000 0.00004 0.00005 -0.00480 D12 -0.00286 0.00000 -0.00003 0.00007 0.00004 -0.00281 D13 3.13286 0.00000 -0.00006 0.00006 0.00000 3.13286 D14 0.00313 0.00000 0.00041 0.00001 0.00042 0.00355 D15 3.13904 0.00000 0.00044 -0.00013 0.00031 3.13935 D16 -3.13917 0.00000 0.00021 0.00007 0.00028 -3.13889 D17 -0.00326 0.00000 0.00024 -0.00007 0.00017 -0.00309 D18 -0.00883 -0.00000 -0.00019 -0.00005 -0.00024 -0.00907 D19 3.12931 -0.00000 0.00110 -0.00050 0.00060 3.12991 D20 3.13848 0.00000 -0.00021 0.00009 -0.00013 3.13835 D21 -0.00657 0.00000 0.00107 -0.00036 0.00072 -0.00585 D22 0.00875 -0.00000 -0.00014 0.00010 -0.00005 0.00871 D23 -3.12130 -0.00000 -0.00048 0.00015 -0.00034 -3.12164 D24 -3.12898 -0.00000 -0.00158 0.00059 -0.00099 -3.12997 D25 0.02415 -0.00000 -0.00192 0.00064 -0.00128 0.02288 D26 -3.05396 0.00002 0.00245 0.00092 0.00337 -3.05058 D27 0.05512 0.00001 0.00276 -0.00004 0.00271 0.05783 D28 0.08380 0.00002 0.00388 0.00043 0.00431 0.08811 D29 -3.09031 0.00001 0.00419 -0.00054 0.00365 -3.08666 D30 -0.00315 -0.00000 0.00025 -0.00011 0.00014 -0.00301 D31 -3.13872 -0.00000 0.00028 -0.00010 0.00018 -3.13854 D32 3.12673 0.00000 0.00059 -0.00016 0.00044 3.12717 D33 -0.00884 0.00000 0.00063 -0.00015 0.00048 -0.00837 D34 -0.04296 -0.00003 0.00230 -0.00208 0.00022 -0.04275 D35 3.11323 -0.00002 0.00052 -0.00104 -0.00053 3.11270 D36 3.13142 -0.00001 0.00200 -0.00112 0.00088 3.13230 D37 0.00443 -0.00000 0.00021 -0.00007 0.00014 0.00457 D38 2.96213 0.00001 -0.00243 0.00034 -0.00209 2.96005 D39 -0.20964 0.00001 -0.00273 0.00046 -0.00228 -0.21192 D40 -0.19407 -0.00000 -0.00064 -0.00070 -0.00134 -0.19542 D41 2.91734 -0.00000 -0.00095 -0.00059 -0.00153 2.91580 D42 2.77469 0.00003 0.00259 0.00085 0.00343 2.77812 D43 -0.40248 0.00003 0.00326 0.00061 0.00387 -0.39861 D44 -0.33860 0.00003 0.00287 0.00074 0.00362 -0.33498 D45 2.76742 0.00003 0.00354 0.00051 0.00405 2.77147 D46 3.12611 0.00000 0.00041 -0.00013 0.00028 3.12638 D47 -0.02027 0.00000 0.00044 -0.00013 0.00031 -0.01996 D48 0.01841 0.00000 -0.00024 0.00009 -0.00015 0.01826 D49 -3.12796 0.00000 -0.00021 0.00010 -0.00012 -3.12807 D50 -3.11087 -0.00000 -0.00056 0.00010 -0.00046 -3.11132 D51 0.00067 -0.00000 -0.00051 0.00005 -0.00045 0.00022 D52 -0.00516 -0.00000 0.00011 -0.00013 -0.00002 -0.00517 D53 3.10638 -0.00000 0.00016 -0.00018 -0.00002 3.10636 D54 -0.01627 0.00000 0.00020 -0.00001 0.00020 -0.01607 D55 3.12742 0.00000 0.00016 -0.00002 0.00014 3.12757 D56 3.13021 0.00000 0.00018 -0.00001 0.00016 3.13037 D57 -0.00929 0.00000 0.00014 -0.00003 0.00011 -0.00918 D58 0.00065 -0.00000 -0.00003 -0.00004 -0.00008 0.00057 D59 -3.13738 0.00000 -0.00012 0.00005 -0.00006 -3.13744 D60 3.14014 -0.00000 0.00000 -0.00003 -0.00002 3.14012 D61 0.00211 0.00000 -0.00008 0.00007 -0.00001 0.00210 D62 0.01251 -0.00000 -0.00009 0.00001 -0.00009 0.01242 D63 -3.12736 0.00000 -0.00011 0.00008 -0.00002 -3.12738 D64 -3.13264 -0.00000 -0.00001 -0.00009 -0.00010 -3.13275 D65 0.01067 -0.00000 -0.00002 -0.00001 -0.00004 0.01063 D66 -0.01020 0.00000 0.00006 0.00008 0.00014 -0.01007 D67 -3.12215 0.00000 -0.00000 0.00013 0.00013 -3.12202 D68 3.12968 0.00000 0.00007 0.00000 0.00007 3.12975 D69 0.01773 0.00000 0.00001 0.00005 0.00006 0.01779 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.017976 0.001800 NO RMS Displacement 0.004289 0.001200 NO Predicted change in Energy=-4.224637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115948 -0.192804 -0.399552 2 8 0 -0.013145 -0.123479 1.021684 3 6 0 1.112806 -0.042106 1.773008 4 6 0 2.417378 -0.022522 1.257214 5 6 0 3.492926 0.065911 2.134076 6 6 0 3.325243 0.133233 3.534829 7 6 0 1.997528 0.118616 4.027500 8 6 0 0.918664 0.031118 3.164711 9 1 0 -0.098415 0.022963 3.545293 10 1 0 1.837231 0.187906 5.095190 11 6 0 4.544641 0.207624 4.328400 12 6 0 4.867234 0.199297 5.654585 13 6 0 4.035583 0.151557 6.865076 14 6 0 4.740477 -0.085034 8.175114 15 6 0 4.079929 0.298966 9.354501 16 6 0 4.667672 0.091913 10.599446 17 6 0 5.921383 -0.522001 10.687450 18 6 0 6.580411 -0.925088 9.524109 19 6 0 5.997941 -0.703373 8.275368 20 1 0 6.517589 -1.040496 7.384437 21 1 0 7.548313 -1.414295 9.587104 22 1 0 6.380056 -0.687989 11.658329 23 1 0 4.150447 0.406009 11.501842 24 1 0 3.103286 0.764662 9.273358 25 8 0 2.809816 0.322625 6.878588 26 1 0 5.933469 0.248120 5.850477 27 1 0 5.426249 0.257994 3.688573 28 1 0 4.498502 0.077998 1.720974 29 1 0 2.599910 -0.074191 0.190530 30 1 0 -0.902092 -0.249285 -0.786253 31 1 0 0.609706 0.701320 -0.796759 32 1 0 0.673389 -1.085924 -0.703907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428770 0.000000 3 C 2.395089 1.356051 0.000000 4 C 2.840854 2.443994 1.402973 0.000000 5 C 4.229679 3.683180 2.409773 1.390507 0.000000 6 C 5.087753 4.186482 2.833661 2.456829 1.412359 7 C 4.820385 3.624409 2.427200 2.805472 2.413306 8 C 3.660391 2.341950 1.407086 2.426431 2.773129 9 H 3.956553 2.529292 2.147624 3.400969 3.858900 10 H 5.770610 4.484896 3.408018 3.887275 3.394761 11 C 6.490546 5.640692 4.286010 3.743046 2.437467 12 C 7.705909 6.736917 5.405612 5.038637 3.781600 13 C 8.261776 7.114286 5.874461 5.839264 4.762791 14 C 9.742832 8.588943 7.358586 7.297809 6.170357 15 C 10.540233 9.293414 8.148569 8.272453 7.247994 16 C 11.907023 10.662549 9.516357 9.610110 8.546531 17 C 12.519307 11.349205 10.140019 10.072580 8.910850 18 C 11.866110 10.789291 9.526486 9.299840 8.070145 19 C 10.493462 9.438503 8.159810 7.908126 6.677002 20 H 10.113855 9.163843 7.854718 7.442503 6.159465 21 H 12.508612 11.498185 10.215613 9.881831 8.613059 22 H 13.596939 12.422958 11.219655 11.150284 9.980745 23 H 12.580895 11.289356 10.201876 10.399017 9.396969 24 H 10.168880 8.865159 7.801804 8.083854 7.183970 25 O 7.777783 6.517011 5.392571 5.645615 4.800305 26 H 8.549902 7.669259 6.320504 5.790872 4.449841 27 H 6.716791 6.069994 4.729190 3.878595 2.488191 28 H 4.876139 4.569962 3.388224 2.134538 1.087190 29 H 2.555843 2.742500 2.171806 1.083422 2.143473 30 H 1.090474 2.018587 3.263825 3.904621 5.286194 31 H 1.095914 2.091644 2.722038 2.830271 4.160108 32 H 1.095918 2.091720 2.723554 2.831664 4.163011 6 7 8 9 10 6 C 0.000000 7 C 1.416251 0.000000 8 C 2.437015 1.384199 0.000000 9 H 3.425450 2.152824 1.085983 0.000000 10 H 2.156825 1.081877 2.143617 2.485178 0.000000 11 C 1.456784 2.566369 3.812222 4.712253 2.813969 12 C 2.622110 3.299868 4.671077 5.397951 3.081229 13 C 3.405211 3.493794 4.839669 5.303530 2.822511 14 C 4.856209 4.976740 6.302688 6.697893 4.241375 15 C 5.870740 5.722400 6.955489 7.161119 4.814951 16 C 7.191150 7.093720 8.326706 8.513601 6.190109 17 C 7.637359 7.756414 9.051228 9.356568 6.961152 18 C 6.898379 7.232210 8.568061 9.013976 6.584212 19 C 5.505990 5.892653 7.242744 7.750273 5.312195 20 H 5.136943 5.748349 7.092419 7.722790 5.353071 21 H 7.540503 8.004388 9.342836 9.850971 7.440483 22 H 8.717656 8.836669 10.123510 10.406603 8.029897 23 H 8.014278 7.783537 8.949453 9.028079 6.814964 24 H 5.777429 5.399917 6.528876 6.603918 4.403707 25 O 3.388548 2.971554 4.177836 4.433786 2.035824 26 H 3.489737 4.339545 5.692864 6.461284 4.165723 27 H 2.110315 3.448250 4.543593 5.531518 3.855455 28 H 2.160939 3.402438 3.860287 4.945990 4.298811 29 H 3.428333 3.888750 3.418104 4.306372 4.970519 30 H 6.057098 5.631639 4.359346 4.413877 6.502799 31 H 5.143882 5.053619 4.029624 4.451407 6.040320 32 H 5.146412 5.058702 4.034123 4.458813 6.050346 11 12 13 14 15 11 C 0.000000 12 C 1.364882 0.000000 13 C 2.587858 1.469426 0.000000 14 C 3.862798 2.539680 1.506336 0.000000 15 C 5.048365 3.784066 2.494179 1.405252 0.000000 16 C 6.273320 4.950051 3.787956 2.431872 1.392193 17 C 6.547158 5.192420 4.315143 2.810216 2.416960 18 C 5.694102 4.378634 3.834811 2.431222 2.789173 19 C 4.303551 2.993629 2.563333 1.404852 2.418259 20 H 3.845736 2.693167 2.801978 2.167072 3.408444 21 H 6.269500 5.025591 4.711751 3.412417 3.875442 22 H 7.609121 6.254666 5.401542 3.896737 3.401807 23 H 7.187003 5.894652 4.645162 3.414144 2.151164 24 H 5.180773 4.065301 2.654223 2.146746 1.085030 25 O 3.086471 2.397157 1.237720 2.361063 2.782785 26 H 2.060874 1.085180 2.154230 2.634038 3.964389 27 H 1.090481 2.044785 3.469215 4.551593 5.823829 28 H 2.611054 3.952718 5.165414 6.460732 7.648187 29 H 4.580760 5.922115 6.830936 8.266542 9.290213 30 H 7.485676 8.658564 9.115051 10.591112 11.311764 31 H 6.480332 7.745864 8.410861 9.908386 10.735567 32 H 6.479504 7.724671 8.374080 9.817331 10.709528 16 17 18 19 20 16 C 0.000000 17 C 1.398724 0.000000 18 C 2.418515 1.396480 0.000000 19 C 2.793463 2.420102 1.395631 0.000000 20 H 3.878250 3.396202 2.143703 1.085101 0.000000 21 H 3.404643 2.157278 1.086335 2.151677 2.460459 22 H 2.159106 1.086526 2.156676 3.404508 4.290609 23 H 1.086506 2.158854 3.404111 3.879960 4.964751 24 H 2.158334 3.405412 3.874085 3.395606 4.299312 25 O 4.165290 4.990258 4.772103 3.628747 3.982658 26 H 4.917250 4.897911 3.910310 2.605684 2.086806 27 H 6.954364 7.059590 6.065085 4.721201 4.066510 28 H 8.880095 9.098477 8.138148 6.768969 6.115763 29 H 10.613612 11.018985 10.182540 8.792445 8.248287 30 H 12.679623 13.352155 12.757278 11.398667 11.065164 31 H 12.112471 12.712099 12.033904 10.644704 10.240555 32 H 12.046053 12.554778 11.812328 10.446271 9.978880 21 22 23 24 25 21 H 0.000000 22 H 2.486426 0.000000 23 H 4.304093 2.488468 0.000000 24 H 4.960298 4.305288 2.488236 0.000000 25 O 5.727679 6.050940 4.814428 2.452844 0.000000 26 H 4.397013 5.899735 5.928070 4.471339 3.289342 27 H 6.487863 8.082180 7.918127 6.069818 4.126269 28 H 8.567630 10.142880 9.792554 7.710814 5.432540 29 H 10.704119 12.090354 11.427184 9.135361 6.703107 30 H 13.430306 14.425316 13.302437 10.875059 8.535521 31 H 12.666676 13.796968 12.801548 10.374450 7.993425 32 H 12.380521 13.621647 12.778736 10.434313 8.002659 26 27 28 29 30 26 H 0.000000 27 H 2.220630 0.000000 28 H 4.375028 2.182788 0.000000 29 H 6.576587 4.509417 2.443372 0.000000 30 H 9.540361 7.767194 5.963196 3.639888 0.000000 31 H 8.528399 6.596501 4.674423 2.353098 1.785859 32 H 8.509293 6.609817 4.676136 2.352681 1.785745 31 32 31 H 0.000000 32 H 1.790787 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.521325 -0.273147 0.322769 2 8 0 5.316809 -1.041488 0.309396 3 6 0 4.137469 -0.397406 0.127217 4 6 0 4.003106 0.987828 -0.050008 5 6 0 2.735147 1.529476 -0.230031 6 6 0 1.566382 0.736579 -0.237788 7 6 0 1.731982 -0.659135 -0.063640 8 6 0 2.988946 -1.210220 0.116227 9 1 0 3.113045 -2.281170 0.246702 10 1 0 0.856340 -1.294194 -0.083857 11 6 0 0.306730 1.444783 -0.422026 12 6 0 -1.020685 1.127394 -0.410439 13 6 0 -1.720605 -0.152903 -0.236760 14 6 0 -3.213183 -0.099882 -0.040679 15 6 0 -3.952928 -1.262609 -0.315592 16 6 0 -5.333528 -1.286759 -0.137937 17 6 0 -5.997378 -0.151074 0.337408 18 6 0 -5.271683 1.005121 0.631918 19 6 0 -3.889751 1.034034 0.439007 20 1 0 -3.341471 1.935838 0.691161 21 1 0 -5.780158 1.885839 1.013903 22 1 0 -7.074302 -0.169128 0.480406 23 1 0 -5.893671 -2.189089 -0.367143 24 1 0 -3.424886 -2.140194 -0.673789 25 8 0 -1.170482 -1.261081 -0.272208 26 1 0 -1.679268 1.975009 -0.569914 27 1 0 0.476057 2.509304 -0.587168 28 1 0 2.645324 2.604623 -0.364101 29 1 0 4.868153 1.640128 -0.049702 30 1 0 7.327610 -0.990519 0.479025 31 1 0 6.671578 0.244925 -0.631197 32 1 0 6.516951 0.456701 1.140288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7428018 0.1385694 0.1300558 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0532525176 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000033 0.000003 -0.000012 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 19354800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 665. Iteration 1 A*A^-1 deviation from orthogonality is 6.07D-15 for 665 267. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 665. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-15 for 2457 2435. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -768.564279490 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006653 0.000003282 0.000020859 2 8 0.000001412 0.000001356 -0.000014281 3 6 -0.000014077 -0.000001121 -0.000015475 4 6 -0.000010052 -0.000002156 -0.000016104 5 6 0.000011204 -0.000002775 -0.000003628 6 6 0.000054376 0.000006417 0.000034949 7 6 -0.000009963 -0.000010210 0.000030526 8 6 -0.000014950 -0.000003831 0.000008290 9 1 -0.000000043 -0.000002998 0.000001388 10 1 -0.000000141 0.000008260 -0.000012861 11 6 -0.000025934 0.000048379 -0.000026675 12 6 -0.000046737 -0.000099956 0.000046381 13 6 0.000191936 0.000033311 0.000027978 14 6 -0.000070434 0.000028610 -0.000081400 15 6 -0.000017197 -0.000017880 0.000011502 16 6 -0.000014287 0.000006448 0.000014310 17 6 0.000011434 -0.000003411 0.000016779 18 6 0.000022125 -0.000007673 -0.000002171 19 6 0.000015561 0.000006837 -0.000016955 20 1 -0.000000880 -0.000007690 -0.000000252 21 1 0.000000128 0.000000980 -0.000000603 22 1 -0.000001358 -0.000002652 0.000000426 23 1 -0.000001004 -0.000001905 0.000000039 24 1 0.000002999 -0.000000505 0.000003939 25 8 -0.000107501 0.000014747 -0.000011864 26 1 0.000012575 -0.000003900 -0.000006689 27 1 0.000002694 0.000005405 0.000000774 28 1 0.000000342 0.000003324 -0.000000186 29 1 0.000000372 0.000000013 -0.000006801 30 1 0.000002860 0.000001267 -0.000001282 31 1 -0.000001474 0.000000559 -0.000000556 32 1 -0.000000640 -0.000000528 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191936 RMS 0.000030930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108390 RMS 0.000015196 Search for a local minimum. Step number 18 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.44D-07 DEPred=-4.22D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.13D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00231 0.00604 0.01476 0.01621 0.02029 Eigenvalues --- 0.02576 0.02653 0.02664 0.02723 0.02743 Eigenvalues --- 0.02781 0.02788 0.02808 0.02810 0.02814 Eigenvalues --- 0.02820 0.02825 0.02828 0.02832 0.02834 Eigenvalues --- 0.02847 0.02866 0.02871 0.02876 0.02905 Eigenvalues --- 0.02956 0.04827 0.10120 0.10708 0.14866 Eigenvalues --- 0.15860 0.15984 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16013 0.16033 Eigenvalues --- 0.16039 0.16154 0.16586 0.21605 0.21965 Eigenvalues --- 0.21993 0.22027 0.23040 0.23456 0.23909 Eigenvalues --- 0.24063 0.24958 0.24998 0.25621 0.26410 Eigenvalues --- 0.30309 0.31919 0.31990 0.32186 0.33149 Eigenvalues --- 0.33178 0.33216 0.33271 0.33306 0.33474 Eigenvalues --- 0.33601 0.33642 0.33780 0.34014 0.34784 Eigenvalues --- 0.38690 0.43308 0.49703 0.50031 0.50244 Eigenvalues --- 0.50314 0.50804 0.51098 0.53290 0.54763 Eigenvalues --- 0.55544 0.55863 0.56002 0.56089 0.56583 Eigenvalues --- 0.56712 0.57084 0.67566 0.87563 1.12080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.81041883D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.08387 -1.35765 0.02470 0.24908 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00122088 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69998 -0.00002 -0.00005 -0.00004 -0.00009 2.69989 R2 2.06070 -0.00000 0.00001 -0.00001 0.00000 2.06070 R3 2.07098 -0.00000 0.00001 0.00000 0.00001 2.07099 R4 2.07098 0.00000 0.00000 0.00001 0.00001 2.07100 R5 2.56256 -0.00001 0.00011 -0.00015 -0.00004 2.56252 R6 2.65124 0.00001 -0.00004 -0.00000 -0.00004 2.65120 R7 2.65901 0.00002 -0.00008 0.00007 -0.00001 2.65900 R8 2.62768 0.00002 -0.00002 0.00004 0.00001 2.62769 R9 2.04737 0.00001 -0.00003 0.00007 0.00004 2.04741 R10 2.66897 0.00002 -0.00003 0.00005 0.00002 2.66899 R11 2.05449 0.00000 0.00001 -0.00001 0.00000 2.05450 R12 2.67633 0.00003 0.00002 0.00004 0.00006 2.67638 R13 2.75292 -0.00003 -0.00016 0.00004 -0.00012 2.75280 R14 2.61576 0.00002 -0.00002 0.00003 0.00001 2.61577 R15 2.04445 -0.00001 -0.00001 -0.00002 -0.00004 2.04441 R16 2.05221 0.00000 0.00001 -0.00001 0.00000 2.05221 R17 2.57925 0.00000 0.00004 -0.00000 0.00004 2.57929 R18 2.06071 0.00000 -0.00001 0.00001 0.00000 2.06071 R19 2.77681 -0.00005 -0.00028 0.00006 -0.00023 2.77659 R20 2.05069 0.00001 0.00000 0.00000 0.00000 2.05070 R21 2.84656 -0.00007 -0.00011 -0.00003 -0.00014 2.84642 R22 2.33895 0.00011 0.00013 0.00002 0.00015 2.33910 R23 2.65554 0.00003 -0.00001 0.00005 0.00003 2.65558 R24 2.65479 0.00002 -0.00006 0.00008 0.00002 2.65481 R25 2.63086 0.00002 -0.00004 0.00003 -0.00001 2.63086 R26 2.05041 -0.00000 -0.00002 0.00000 -0.00001 2.05040 R27 2.64320 0.00002 -0.00003 0.00004 0.00002 2.64322 R28 2.05320 0.00000 0.00001 -0.00001 0.00000 2.05320 R29 2.63897 0.00002 -0.00005 0.00005 -0.00000 2.63896 R30 2.05324 0.00000 0.00000 -0.00000 0.00000 2.05324 R31 2.63736 0.00002 -0.00000 0.00003 0.00002 2.63738 R32 2.05288 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R33 2.05054 0.00000 0.00000 -0.00002 -0.00001 2.05053 A1 1.84513 0.00000 0.00004 -0.00001 0.00003 1.84517 A2 1.94084 0.00000 0.00006 -0.00005 0.00001 1.94085 A3 1.94094 -0.00000 0.00006 -0.00007 -0.00001 1.94094 A4 1.91171 -0.00000 -0.00007 0.00006 -0.00001 1.91170 A5 1.91152 -0.00000 -0.00010 0.00009 -0.00001 1.91151 A6 1.91247 0.00000 0.00000 -0.00001 -0.00001 1.91246 A7 2.07034 -0.00003 0.00023 -0.00045 -0.00022 2.07012 A8 2.17636 -0.00002 0.00014 -0.00025 -0.00011 2.17624 A9 2.02256 0.00001 -0.00006 0.00015 0.00009 2.02266 A10 2.08426 0.00000 -0.00008 0.00010 0.00002 2.08428 A11 2.08093 0.00000 0.00004 -0.00006 -0.00001 2.08092 A12 2.11526 -0.00000 0.00008 -0.00008 0.00001 2.11527 A13 2.08700 0.00000 -0.00013 0.00013 0.00001 2.08700 A14 2.13723 0.00000 0.00004 -0.00001 0.00003 2.13726 A15 2.06749 -0.00000 -0.00005 0.00002 -0.00003 2.06746 A16 2.07846 -0.00000 0.00001 -0.00001 -0.00000 2.07845 A17 2.04409 -0.00001 -0.00008 0.00004 -0.00004 2.04405 A18 2.03010 0.00001 -0.00001 -0.00001 -0.00001 2.03008 A19 2.20899 -0.00000 0.00008 -0.00003 0.00006 2.20905 A20 2.11123 0.00000 0.00001 -0.00001 0.00001 2.11124 A21 2.07322 0.00000 0.00003 -0.00003 0.00001 2.07322 A22 2.09868 -0.00000 -0.00005 0.00003 -0.00001 2.09866 A23 2.10860 -0.00000 0.00007 -0.00007 -0.00000 2.10859 A24 2.06627 0.00000 0.00005 -0.00001 0.00004 2.06630 A25 2.10830 -0.00000 -0.00011 0.00008 -0.00003 2.10827 A26 2.38448 -0.00002 0.00001 -0.00003 -0.00002 2.38446 A27 1.93848 0.00001 -0.00001 0.00002 0.00002 1.93850 A28 1.95984 0.00001 -0.00003 0.00001 -0.00002 1.95982 A29 2.30078 -0.00001 0.00009 -0.00010 -0.00000 2.30078 A30 1.99035 -0.00000 -0.00012 -0.00001 -0.00014 1.99021 A31 1.99198 0.00002 0.00001 0.00011 0.00013 1.99211 A32 2.04507 0.00001 0.00023 0.00003 0.00027 2.04533 A33 2.17124 -0.00002 -0.00016 -0.00003 -0.00019 2.17105 A34 2.06650 0.00001 -0.00007 0.00000 -0.00007 2.06642 A35 2.05671 0.00003 -0.00003 0.00003 0.00000 2.05671 A36 2.15322 -0.00003 0.00012 -0.00003 0.00009 2.15331 A37 2.07273 -0.00001 -0.00009 0.00000 -0.00009 2.07264 A38 2.10763 0.00000 0.00005 0.00001 0.00005 2.10769 A39 2.06874 0.00000 0.00005 -0.00006 -0.00001 2.06873 A40 2.10680 -0.00001 -0.00010 0.00005 -0.00004 2.10676 A41 2.09433 0.00000 0.00003 -0.00001 0.00001 2.09434 A42 2.09294 -0.00000 -0.00004 0.00002 -0.00002 2.09292 A43 2.09592 0.00000 0.00002 -0.00001 0.00001 2.09593 A44 2.09125 -0.00000 -0.00005 0.00002 -0.00003 2.09121 A45 2.09630 -0.00000 0.00001 -0.00001 0.00001 2.09631 A46 2.09563 0.00000 0.00004 -0.00001 0.00003 2.09566 A47 2.09735 -0.00000 0.00001 -0.00000 0.00001 2.09736 A48 2.09688 0.00000 0.00004 -0.00002 0.00002 2.09690 A49 2.08895 0.00000 -0.00006 0.00002 -0.00003 2.08892 A50 2.10289 0.00001 0.00006 -0.00001 0.00005 2.10295 A51 2.10227 -0.00000 0.00014 -0.00004 0.00010 2.10237 A52 2.07764 -0.00000 -0.00020 0.00005 -0.00016 2.07748 D1 -3.13986 0.00000 -0.00004 0.00003 -0.00001 -3.13987 D2 -1.06644 -0.00000 -0.00007 0.00007 0.00001 -1.06644 D3 1.07008 0.00000 0.00002 -0.00003 -0.00001 1.07007 D4 -0.00204 0.00000 0.00010 0.00004 0.00014 -0.00190 D5 3.13538 0.00000 0.00013 0.00001 0.00014 3.13552 D6 3.13984 0.00000 -0.00015 0.00007 -0.00008 3.13977 D7 -0.00089 -0.00000 -0.00019 0.00007 -0.00012 -0.00101 D8 0.00256 0.00000 -0.00018 0.00010 -0.00007 0.00248 D9 -3.13817 -0.00000 -0.00022 0.00010 -0.00012 -3.13829 D10 -3.14047 0.00000 0.00013 -0.00005 0.00008 -3.14039 D11 -0.00480 0.00000 0.00012 -0.00003 0.00008 -0.00471 D12 -0.00281 0.00000 0.00016 -0.00008 0.00008 -0.00273 D13 3.13286 0.00000 0.00014 -0.00006 0.00008 3.13294 D14 0.00355 -0.00000 0.00011 -0.00005 0.00006 0.00361 D15 3.13935 -0.00000 -0.00004 0.00001 -0.00004 3.13932 D16 -3.13889 0.00000 0.00015 -0.00005 0.00010 -3.13879 D17 -0.00309 -0.00000 0.00000 0.00001 0.00001 -0.00308 D18 -0.00907 -0.00000 -0.00001 -0.00003 -0.00004 -0.00911 D19 3.12991 -0.00001 -0.00009 -0.00022 -0.00031 3.12960 D20 3.13835 0.00000 0.00014 -0.00009 0.00005 3.13840 D21 -0.00585 -0.00001 0.00006 -0.00028 -0.00022 -0.00607 D22 0.00871 0.00000 -0.00001 0.00006 0.00005 0.00875 D23 -3.12164 0.00000 -0.00011 0.00012 0.00001 -3.12162 D24 -3.12997 0.00001 0.00007 0.00027 0.00035 -3.12962 D25 0.02288 0.00001 -0.00003 0.00034 0.00031 0.02319 D26 -3.05058 0.00001 0.00135 -0.00010 0.00125 -3.04934 D27 0.05783 -0.00000 0.00034 -0.00001 0.00033 0.05817 D28 0.08811 0.00000 0.00127 -0.00032 0.00095 0.08906 D29 -3.08666 -0.00001 0.00026 -0.00023 0.00004 -3.08662 D30 -0.00301 -0.00000 -0.00007 -0.00000 -0.00007 -0.00308 D31 -3.13854 -0.00000 -0.00005 -0.00002 -0.00007 -3.13861 D32 3.12717 -0.00000 0.00004 -0.00007 -0.00003 3.12713 D33 -0.00837 -0.00000 0.00006 -0.00009 -0.00003 -0.00840 D34 -0.04275 -0.00003 -0.00205 -0.00002 -0.00207 -0.04481 D35 3.11270 -0.00001 -0.00101 0.00011 -0.00090 3.11180 D36 3.13230 -0.00002 -0.00103 -0.00011 -0.00115 3.13116 D37 0.00457 -0.00000 0.00001 0.00001 0.00002 0.00459 D38 2.96005 0.00000 0.00096 -0.00016 0.00080 2.96085 D39 -0.21192 0.00002 0.00105 0.00005 0.00111 -0.21081 D40 -0.19542 -0.00001 -0.00008 -0.00029 -0.00037 -0.19578 D41 2.91580 0.00000 0.00001 -0.00007 -0.00006 2.91574 D42 2.77812 0.00003 0.00212 0.00036 0.00248 2.78060 D43 -0.39861 0.00002 0.00214 0.00032 0.00246 -0.39615 D44 -0.33498 0.00001 0.00203 0.00016 0.00219 -0.33279 D45 2.77147 0.00001 0.00205 0.00012 0.00218 2.77365 D46 3.12638 -0.00000 0.00003 -0.00002 0.00000 3.12639 D47 -0.01996 -0.00000 0.00007 -0.00006 0.00001 -0.01994 D48 0.01826 0.00000 -0.00000 0.00002 0.00001 0.01828 D49 -3.12807 0.00000 0.00004 -0.00002 0.00002 -3.12805 D50 -3.11132 -0.00000 -0.00013 -0.00000 -0.00013 -3.11145 D51 0.00022 -0.00000 -0.00017 0.00000 -0.00017 0.00004 D52 -0.00517 -0.00000 -0.00011 -0.00004 -0.00014 -0.00532 D53 3.10636 -0.00000 -0.00015 -0.00004 -0.00018 3.10618 D54 -0.01607 0.00000 0.00008 0.00001 0.00009 -0.01598 D55 3.12757 0.00000 0.00005 0.00002 0.00007 3.12764 D56 3.13037 0.00000 0.00004 0.00005 0.00009 3.13046 D57 -0.00918 0.00000 0.00001 0.00005 0.00006 -0.00911 D58 0.00057 -0.00000 -0.00006 -0.00002 -0.00007 0.00050 D59 -3.13744 0.00000 0.00005 -0.00004 0.00001 -3.13743 D60 3.14012 -0.00000 -0.00003 -0.00002 -0.00005 3.14006 D61 0.00210 0.00000 0.00008 -0.00005 0.00003 0.00214 D62 0.01242 -0.00000 -0.00005 -0.00001 -0.00006 0.01237 D63 -3.12738 0.00000 0.00009 -0.00004 0.00005 -3.12734 D64 -3.13275 -0.00000 -0.00016 0.00002 -0.00014 -3.13289 D65 0.01063 -0.00000 -0.00002 -0.00002 -0.00004 0.01060 D66 -0.01007 0.00000 0.00013 0.00004 0.00017 -0.00990 D67 -3.12202 0.00000 0.00017 0.00004 0.00020 -3.12182 D68 3.12975 0.00000 -0.00001 0.00007 0.00006 3.12981 D69 0.01779 0.00000 0.00003 0.00007 0.00010 0.01789 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004966 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-1.080522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115938 -0.193221 -0.399078 2 8 0 -0.013401 -0.123006 1.022044 3 6 0 1.112586 -0.041736 1.773286 4 6 0 2.417074 -0.022940 1.257307 5 6 0 3.492774 0.065562 2.133988 6 6 0 3.325340 0.133657 3.534743 7 6 0 1.997649 0.119809 4.027584 8 6 0 0.918642 0.032241 3.164972 9 1 0 -0.098381 0.024616 3.545721 10 1 0 1.837498 0.189708 5.095236 11 6 0 4.544863 0.207617 4.328048 12 6 0 4.867735 0.198536 5.654182 13 6 0 4.036320 0.152350 6.864751 14 6 0 4.740763 -0.084665 8.174868 15 6 0 4.079358 0.297914 9.354258 16 6 0 4.666632 0.090417 10.599348 17 6 0 5.920849 -0.522457 10.687548 18 6 0 6.580777 -0.924124 9.524230 19 6 0 5.998673 -0.702086 8.275362 20 1 0 6.519079 -1.038339 7.384553 21 1 0 7.549059 -1.412563 9.587302 22 1 0 6.379152 -0.688798 11.658541 23 1 0 4.148647 0.403381 11.501702 24 1 0 3.102383 0.762881 9.273010 25 8 0 2.810664 0.324786 6.878164 26 1 0 5.934082 0.246380 5.849719 27 1 0 5.426392 0.257442 3.688069 28 1 0 4.498293 0.076997 1.720723 29 1 0 2.599449 -0.075309 0.190610 30 1 0 -0.902041 -0.249454 -0.785981 31 1 0 0.610204 0.700434 -0.796720 32 1 0 0.673024 -1.086787 -0.702795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428722 0.000000 3 C 2.394874 1.356030 0.000000 4 C 2.840394 2.443885 1.402954 0.000000 5 C 4.229234 3.683102 2.409754 1.390515 0.000000 6 C 5.087442 4.186494 2.833686 2.456865 1.412369 7 C 4.820183 3.624438 2.427198 2.805482 2.413306 8 C 3.660276 2.341996 1.407081 2.426423 2.773120 9 H 3.956618 2.529419 2.147642 3.400973 3.858893 10 H 5.770433 4.484921 3.407993 3.887265 3.394752 11 C 6.490129 5.640634 4.285967 3.743006 2.437411 12 C 7.705518 6.736882 5.405574 5.038581 3.781529 13 C 8.261479 7.114302 5.874428 5.839187 4.762677 14 C 9.742349 8.588740 7.358381 7.297670 6.170274 15 C 10.539331 9.292666 8.147898 8.272046 7.247784 16 C 11.906076 10.661754 9.515675 9.609739 8.546395 17 C 12.518733 11.348870 10.139751 10.072507 8.910931 18 C 11.865935 10.789446 9.526639 9.300030 8.070373 19 C 10.493399 9.438802 8.160079 7.908361 6.677221 20 H 10.114315 9.164751 7.855553 7.443160 6.159997 21 H 12.508633 11.498583 10.215978 9.882163 8.613373 22 H 13.596310 12.422558 11.219344 11.150206 9.980849 23 H 12.579636 11.288178 10.200876 10.398448 9.396720 24 H 10.167708 8.864048 7.800805 8.083233 7.183613 25 O 7.777412 6.516902 5.392364 5.645339 4.799966 26 H 8.549358 7.669123 6.320375 5.790693 4.449645 27 H 6.716308 6.069908 4.729146 3.878557 2.488145 28 H 4.875614 4.569851 3.388196 2.134528 1.087192 29 H 2.555282 2.742361 2.171809 1.083441 2.143499 30 H 1.090476 2.018570 3.263697 3.904211 5.285816 31 H 1.095918 2.091611 2.721789 2.829677 4.159485 32 H 1.095924 2.091679 2.723293 2.831163 4.162479 6 7 8 9 10 6 C 0.000000 7 C 1.416280 0.000000 8 C 2.437051 1.384205 0.000000 9 H 3.425475 2.152810 1.085985 0.000000 10 H 2.156839 1.081858 2.143598 2.485132 0.000000 11 C 1.456722 2.566377 3.812215 4.712243 2.814022 12 C 2.622062 3.299911 4.671098 5.397977 3.081369 13 C 3.405112 3.493817 4.839701 5.303586 2.822658 14 C 4.856114 4.976591 6.302487 6.697631 4.241269 15 C 5.870458 5.721774 6.954709 7.160119 4.814241 16 C 7.190936 7.093125 8.325909 8.512539 6.189435 17 C 7.637392 7.756231 9.050907 9.356073 6.960954 18 C 6.898603 7.232426 8.568230 9.014090 6.584474 19 C 5.506236 5.892989 7.243068 7.750591 5.312614 20 H 5.137566 5.749251 7.093371 7.723813 5.354090 21 H 7.540827 8.004798 9.343245 9.851372 7.440959 22 H 8.717700 8.836455 10.123132 10.406020 8.029656 23 H 8.013926 7.782651 8.948282 9.026535 6.813947 24 H 5.776966 5.398933 6.527687 6.602406 4.402528 25 O 3.388198 2.971333 4.177694 4.433714 2.035714 26 H 3.489606 4.339551 5.692835 6.461284 4.165868 27 H 2.110272 3.448259 4.543584 5.531508 3.855498 28 H 2.160948 3.402449 3.860280 4.945985 4.298822 29 H 3.428383 3.888778 3.418115 4.306395 4.970529 30 H 6.056913 5.631604 4.359388 4.414139 6.502819 31 H 5.143420 5.053319 4.029468 4.451473 6.040052 32 H 5.145969 5.058358 4.033878 4.458718 6.050008 11 12 13 14 15 11 C 0.000000 12 C 1.364902 0.000000 13 C 2.587765 1.469306 0.000000 14 C 3.862878 2.539722 1.506262 0.000000 15 C 5.048528 3.784439 2.494131 1.405270 0.000000 16 C 6.273576 4.950434 3.787921 2.431923 1.392190 17 C 6.547486 5.192654 4.315158 2.810306 2.416973 18 C 5.694391 4.378602 3.834825 2.431279 2.789151 19 C 4.303766 2.993447 2.563340 1.404865 2.418220 20 H 3.846058 2.692765 2.802147 2.167141 3.408453 21 H 6.269763 5.025394 4.711749 3.412449 3.875419 22 H 7.609488 6.254924 5.401557 3.896828 3.401819 23 H 7.187253 5.895129 4.645100 3.414178 2.151148 24 H 5.180898 4.065817 2.654185 2.146750 1.085023 25 O 3.086140 2.397001 1.237799 2.361012 2.782328 26 H 2.060804 1.085182 2.154212 2.634373 3.965407 27 H 1.090481 2.044790 3.469099 4.551757 5.824246 28 H 2.611011 3.952639 5.165280 6.460721 7.648214 29 H 4.580729 5.922054 6.830855 8.266419 9.289880 30 H 7.485384 8.658332 9.114963 10.590808 11.310986 31 H 6.479788 7.745489 8.410517 9.907941 10.734962 32 H 6.478889 7.723911 8.373468 9.816499 10.708166 16 17 18 19 20 16 C 0.000000 17 C 1.398732 0.000000 18 C 2.418496 1.396478 0.000000 19 C 2.793440 2.420117 1.395642 0.000000 20 H 3.878215 3.396143 2.143611 1.085093 0.000000 21 H 3.404640 2.157290 1.086334 2.151665 2.460286 22 H 2.159118 1.086526 2.156691 3.404533 4.290539 23 H 1.086507 2.158870 3.404103 3.879939 4.964717 24 H 2.158299 3.405401 3.874057 3.395574 4.299357 25 O 4.164943 4.990238 4.772336 3.629054 3.983326 26 H 4.918305 4.898558 3.910284 2.605283 2.085292 27 H 6.954920 7.060130 6.065433 4.721383 4.066573 28 H 8.880230 9.098734 8.138409 6.769151 6.116088 29 H 10.613318 11.018953 10.182726 8.792654 8.248863 30 H 12.678775 13.351712 12.757280 11.398801 11.065849 31 H 12.111857 12.711680 12.033658 10.644497 10.240672 32 H 12.044631 12.553806 11.811860 10.445948 9.979174 21 22 23 24 25 21 H 0.000000 22 H 2.486473 0.000000 23 H 4.304112 2.488495 0.000000 24 H 4.960269 4.305270 2.488167 0.000000 25 O 5.728019 6.050906 4.813884 2.452002 0.000000 26 H 4.396564 5.900429 5.929362 4.472607 3.289314 27 H 6.488112 8.082794 7.918762 6.070259 4.125927 28 H 8.567907 10.143190 9.792667 7.710774 5.432190 29 H 10.704425 12.090325 11.426721 9.134850 6.702840 30 H 13.430522 14.424803 13.301233 10.873984 8.535400 31 H 12.666506 13.796530 12.800781 10.373732 7.992933 32 H 12.380311 13.620606 12.776944 10.432629 8.002061 26 27 28 29 30 26 H 0.000000 27 H 2.220496 0.000000 28 H 4.374790 2.182746 0.000000 29 H 6.576380 4.509384 2.443368 0.000000 30 H 9.539966 7.766797 5.962696 3.639299 0.000000 31 H 8.527895 6.595849 4.673694 2.352380 1.785858 32 H 8.508320 6.609171 4.675523 2.352100 1.785742 31 32 31 H 0.000000 32 H 1.790789 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.520894 -0.273182 0.323541 2 8 0 5.316632 -1.041815 0.309312 3 6 0 4.137333 -0.397688 0.127184 4 6 0 4.003124 0.987634 -0.049306 5 6 0 2.735249 1.529455 -0.229462 6 6 0 1.566407 0.736663 -0.238008 7 6 0 1.731893 -0.659182 -0.064567 8 6 0 2.988773 -1.210430 0.115432 9 1 0 3.112734 -2.281457 0.245420 10 1 0 0.856248 -1.294184 -0.085402 11 6 0 0.306910 1.445109 -0.421887 12 6 0 -1.020597 1.128043 -0.409596 13 6 0 -1.720629 -0.152263 -0.237452 14 6 0 -3.213088 -0.099659 -0.040928 15 6 0 -3.952447 -1.263015 -0.314308 16 6 0 -5.332975 -1.287622 -0.136179 17 6 0 -5.997241 -0.151695 0.338029 18 6 0 -5.271974 1.005156 0.631003 19 6 0 -3.890086 1.034441 0.437752 20 1 0 -3.342265 1.936785 0.688940 21 1 0 -5.780701 1.886092 1.012146 22 1 0 -7.074109 -0.170108 0.481404 23 1 0 -5.892736 -2.190502 -0.364157 24 1 0 -3.424150 -2.140765 -0.671706 25 8 0 -1.170409 -1.260439 -0.274225 26 1 0 -1.678956 1.976005 -0.568163 27 1 0 0.476374 2.509688 -0.586518 28 1 0 2.645558 2.604690 -0.362922 29 1 0 4.868222 1.639899 -0.048294 30 1 0 7.327351 -0.990410 0.479578 31 1 0 6.671296 0.245560 -0.630043 32 1 0 6.516070 0.456142 1.141533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7424878 0.1385793 0.1300603 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0683213462 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000030 0.000004 -0.000004 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 19354800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1685 1009. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2493 2435. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -768.564279716 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000014417 -0.000000637 -0.000015246 2 8 -0.000002563 -0.000001153 -0.000000844 3 6 -0.000010629 -0.000001291 -0.000005918 4 6 0.000020842 -0.000000445 -0.000014409 5 6 0.000012018 -0.000000330 -0.000009867 6 6 0.000004387 0.000020386 0.000009509 7 6 -0.000000245 -0.000014131 0.000010371 8 6 -0.000011684 0.000001335 0.000017051 9 1 -0.000000349 -0.000000447 -0.000001876 10 1 0.000000795 0.000007087 -0.000002059 11 6 0.000000344 -0.000011133 0.000004205 12 6 0.000002115 -0.000009863 0.000002667 13 6 0.000048411 -0.000011877 0.000036961 14 6 -0.000038653 0.000016523 -0.000049298 15 6 -0.000012134 -0.000004738 0.000015069 16 6 -0.000009974 0.000005931 0.000009232 17 6 0.000004724 -0.000003345 0.000013559 18 6 0.000011229 -0.000009887 -0.000008226 19 6 0.000025837 -0.000002771 -0.000005086 20 1 -0.000003140 -0.000002341 -0.000000917 21 1 0.000000541 0.000001714 0.000001280 22 1 0.000000635 -0.000000362 -0.000000643 23 1 0.000000310 -0.000003195 -0.000000192 24 1 0.000003223 0.000000186 -0.000002083 25 8 -0.000035334 0.000014232 -0.000010676 26 1 0.000004902 0.000003011 -0.000004373 27 1 0.000001678 -0.000003029 0.000001363 28 1 0.000000386 0.000004197 0.000001924 29 1 0.000002543 0.000003761 0.000012302 30 1 0.000002648 0.000001528 -0.000001691 31 1 -0.000004685 -0.000001328 -0.000001016 32 1 -0.000003760 0.000002410 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049298 RMS 0.000012441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062079 RMS 0.000009879 Search for a local minimum. Step number 19 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.25D-07 DEPred=-1.08D-07 R= 2.09D+00 Trust test= 2.09D+00 RLast= 5.83D-03 DXMaxT set to 3.38D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00232 0.00540 0.01235 0.01491 0.02028 Eigenvalues --- 0.02417 0.02609 0.02662 0.02721 0.02761 Eigenvalues --- 0.02783 0.02788 0.02805 0.02812 0.02813 Eigenvalues --- 0.02821 0.02824 0.02828 0.02830 0.02834 Eigenvalues --- 0.02848 0.02866 0.02871 0.02876 0.02913 Eigenvalues --- 0.02941 0.04641 0.10122 0.10708 0.14988 Eigenvalues --- 0.15860 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16014 0.16036 Eigenvalues --- 0.16045 0.16134 0.16555 0.21670 0.21966 Eigenvalues --- 0.21996 0.22030 0.23000 0.23398 0.23880 Eigenvalues --- 0.24064 0.24898 0.24985 0.25440 0.28348 Eigenvalues --- 0.29906 0.31919 0.31992 0.32180 0.33149 Eigenvalues --- 0.33178 0.33215 0.33267 0.33306 0.33428 Eigenvalues --- 0.33524 0.33652 0.33825 0.34016 0.34877 Eigenvalues --- 0.39263 0.43517 0.49755 0.50100 0.50267 Eigenvalues --- 0.50585 0.50969 0.51765 0.53265 0.54913 Eigenvalues --- 0.55488 0.55872 0.56003 0.56126 0.56606 Eigenvalues --- 0.56862 0.57076 0.68907 0.87258 1.06717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.63184771D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34537 -0.31158 -0.06160 0.02780 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050713 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69989 0.00002 -0.00003 0.00005 0.00002 2.69991 R2 2.06070 -0.00000 0.00000 -0.00000 -0.00000 2.06070 R3 2.07099 -0.00000 0.00000 -0.00001 -0.00001 2.07098 R4 2.07100 -0.00000 0.00000 -0.00001 -0.00001 2.07099 R5 2.56252 0.00003 -0.00001 0.00007 0.00005 2.56258 R6 2.65120 0.00003 -0.00001 0.00005 0.00004 2.65124 R7 2.65900 0.00002 -0.00000 0.00002 0.00002 2.65902 R8 2.62769 0.00001 0.00001 0.00001 0.00002 2.62771 R9 2.04741 -0.00001 0.00001 -0.00004 -0.00003 2.04738 R10 2.66899 0.00001 0.00001 0.00001 0.00001 2.66900 R11 2.05450 -0.00000 0.00000 -0.00000 -0.00000 2.05450 R12 2.67638 0.00001 0.00002 -0.00001 0.00001 2.67639 R13 2.75280 0.00001 -0.00004 0.00002 -0.00002 2.75278 R14 2.61577 0.00001 0.00000 0.00000 0.00001 2.61578 R15 2.04441 -0.00000 -0.00001 0.00001 -0.00001 2.04441 R16 2.05221 -0.00000 0.00000 -0.00000 -0.00000 2.05221 R17 2.57929 -0.00000 0.00001 -0.00001 0.00001 2.57930 R18 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R19 2.77659 0.00000 -0.00008 0.00002 -0.00006 2.77653 R20 2.05070 0.00000 0.00000 0.00000 0.00001 2.05070 R21 2.84642 -0.00003 -0.00006 -0.00005 -0.00010 2.84632 R22 2.33910 0.00004 0.00005 0.00001 0.00006 2.33916 R23 2.65558 0.00002 0.00001 0.00001 0.00003 2.65560 R24 2.65481 0.00003 0.00001 0.00003 0.00004 2.65485 R25 2.63086 0.00001 -0.00000 0.00000 0.00000 2.63086 R26 2.05040 -0.00000 -0.00000 -0.00000 -0.00001 2.05039 R27 2.64322 0.00001 0.00001 0.00001 0.00002 2.64324 R28 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 R29 2.63896 0.00002 0.00000 0.00001 0.00001 2.63897 R30 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R31 2.63738 0.00001 0.00001 -0.00000 0.00001 2.63739 R32 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R33 2.05053 -0.00000 -0.00000 -0.00000 -0.00001 2.05052 A1 1.84517 0.00000 0.00001 0.00001 0.00002 1.84518 A2 1.94085 0.00000 0.00001 0.00002 0.00002 1.94087 A3 1.94094 0.00000 -0.00000 0.00002 0.00002 1.94095 A4 1.91170 -0.00000 -0.00001 -0.00003 -0.00004 1.91166 A5 1.91151 -0.00000 -0.00001 -0.00002 -0.00003 1.91148 A6 1.91246 0.00000 -0.00000 0.00001 0.00001 1.91247 A7 2.07012 0.00006 -0.00006 0.00028 0.00022 2.07034 A8 2.17624 0.00003 -0.00003 0.00015 0.00011 2.17636 A9 2.02266 -0.00002 0.00003 -0.00010 -0.00007 2.02259 A10 2.08428 -0.00001 0.00001 -0.00005 -0.00005 2.08423 A11 2.08092 0.00000 -0.00000 0.00002 0.00002 2.08094 A12 2.11527 0.00000 0.00000 0.00002 0.00003 2.11529 A13 2.08700 -0.00001 -0.00000 -0.00005 -0.00005 2.08696 A14 2.13726 0.00000 0.00001 0.00000 0.00001 2.13727 A15 2.06746 0.00000 -0.00001 0.00001 0.00000 2.06746 A16 2.07845 -0.00000 -0.00000 -0.00001 -0.00001 2.07844 A17 2.04405 -0.00000 -0.00002 -0.00001 -0.00002 2.04402 A18 2.03008 0.00000 -0.00000 0.00000 -0.00000 2.03008 A19 2.20905 -0.00000 0.00002 0.00000 0.00002 2.20908 A20 2.11124 0.00000 0.00000 0.00001 0.00001 2.11126 A21 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A22 2.09866 -0.00000 -0.00001 -0.00001 -0.00001 2.09865 A23 2.10859 0.00000 -0.00000 0.00002 0.00002 2.10862 A24 2.06630 -0.00000 0.00001 -0.00002 -0.00001 2.06629 A25 2.10827 -0.00000 -0.00001 -0.00000 -0.00001 2.10826 A26 2.38446 -0.00000 -0.00001 0.00002 0.00001 2.38447 A27 1.93850 0.00000 0.00001 -0.00000 0.00001 1.93850 A28 1.95982 -0.00000 -0.00001 -0.00001 -0.00002 1.95980 A29 2.30078 -0.00001 -0.00000 -0.00002 -0.00003 2.30075 A30 1.99021 -0.00000 -0.00005 -0.00000 -0.00005 1.99016 A31 1.99211 0.00001 0.00004 0.00003 0.00007 1.99218 A32 2.04533 -0.00000 0.00009 -0.00001 0.00007 2.04541 A33 2.17105 -0.00001 -0.00006 -0.00004 -0.00011 2.17095 A34 2.06642 0.00002 -0.00002 0.00005 0.00003 2.06646 A35 2.05671 0.00002 0.00001 0.00002 0.00004 2.05675 A36 2.15331 -0.00001 0.00002 -0.00002 0.00000 2.15332 A37 2.07264 -0.00000 -0.00003 -0.00001 -0.00004 2.07260 A38 2.10769 0.00000 0.00002 0.00001 0.00002 2.10771 A39 2.06873 -0.00000 -0.00000 -0.00002 -0.00002 2.06871 A40 2.10676 0.00000 -0.00002 0.00001 -0.00000 2.10676 A41 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A42 2.09292 0.00000 -0.00001 0.00001 -0.00000 2.09291 A43 2.09593 -0.00000 0.00000 -0.00000 0.00000 2.09593 A44 2.09121 0.00000 -0.00001 0.00000 -0.00001 2.09120 A45 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A46 2.09566 -0.00000 0.00001 -0.00000 0.00000 2.09566 A47 2.09736 -0.00000 0.00000 -0.00000 0.00000 2.09737 A48 2.09690 -0.00000 0.00001 -0.00001 -0.00000 2.09690 A49 2.08892 0.00000 -0.00001 0.00001 0.00000 2.08892 A50 2.10295 0.00000 0.00002 0.00000 0.00002 2.10297 A51 2.10237 -0.00000 0.00003 -0.00001 0.00002 2.10239 A52 2.07748 0.00000 -0.00005 0.00001 -0.00004 2.07744 D1 -3.13987 0.00000 -0.00000 -0.00002 -0.00002 -3.13988 D2 -1.06644 -0.00000 0.00000 -0.00004 -0.00004 -1.06648 D3 1.07007 0.00000 0.00000 -0.00000 0.00000 1.07007 D4 -0.00190 0.00000 0.00005 -0.00000 0.00005 -0.00185 D5 3.13552 0.00000 0.00005 -0.00001 0.00004 3.13556 D6 3.13977 0.00000 -0.00002 0.00006 0.00003 3.13980 D7 -0.00101 0.00000 -0.00004 0.00005 0.00001 -0.00099 D8 0.00248 0.00000 -0.00002 0.00006 0.00004 0.00253 D9 -3.13829 0.00000 -0.00004 0.00006 0.00002 -3.13827 D10 -3.14039 -0.00000 0.00003 -0.00005 -0.00002 -3.14041 D11 -0.00471 -0.00000 0.00003 -0.00004 -0.00001 -0.00473 D12 -0.00273 -0.00000 0.00003 -0.00005 -0.00003 -0.00276 D13 3.13294 -0.00000 0.00002 -0.00005 -0.00002 3.13292 D14 0.00361 -0.00000 0.00002 -0.00003 -0.00001 0.00360 D15 3.13932 -0.00000 -0.00002 0.00000 -0.00001 3.13930 D16 -3.13879 -0.00000 0.00004 -0.00003 0.00001 -3.13878 D17 -0.00308 -0.00000 -0.00000 0.00000 0.00000 -0.00308 D18 -0.00911 -0.00000 -0.00002 -0.00002 -0.00004 -0.00915 D19 3.12960 -0.00000 -0.00013 -0.00010 -0.00023 3.12937 D20 3.13840 -0.00000 0.00002 -0.00005 -0.00003 3.13837 D21 -0.00607 -0.00001 -0.00010 -0.00013 -0.00022 -0.00629 D22 0.00875 0.00000 0.00002 0.00003 0.00005 0.00881 D23 -3.12162 0.00000 0.00002 0.00008 0.00009 -3.12153 D24 -3.12962 0.00001 0.00015 0.00012 0.00026 -3.12936 D25 0.02319 0.00001 0.00014 0.00016 0.00031 0.02349 D26 -3.04934 -0.00000 0.00048 -0.00022 0.00026 -3.04907 D27 0.05817 -0.00000 0.00013 -0.00013 0.00001 0.05817 D28 0.08906 -0.00001 0.00035 -0.00030 0.00005 0.08912 D29 -3.08662 -0.00001 0.00001 -0.00021 -0.00020 -3.08682 D30 -0.00308 -0.00000 -0.00003 0.00001 -0.00002 -0.00310 D31 -3.13861 -0.00000 -0.00003 -0.00000 -0.00003 -3.13864 D32 3.12713 -0.00000 -0.00002 -0.00004 -0.00006 3.12707 D33 -0.00840 -0.00000 -0.00002 -0.00005 -0.00007 -0.00847 D34 -0.04481 -0.00000 -0.00076 0.00016 -0.00061 -0.04542 D35 3.11180 -0.00000 -0.00035 0.00009 -0.00025 3.11155 D36 3.13116 -0.00000 -0.00041 0.00006 -0.00035 3.13081 D37 0.00459 -0.00000 0.00000 0.00000 0.00001 0.00460 D38 2.96085 -0.00000 0.00022 -0.00010 0.00012 2.96097 D39 -0.21081 0.00000 0.00033 -0.00016 0.00017 -0.21064 D40 -0.19578 -0.00000 -0.00020 -0.00004 -0.00024 -0.19602 D41 2.91574 -0.00000 -0.00009 -0.00010 -0.00019 2.91555 D42 2.78060 0.00001 0.00086 0.00010 0.00096 2.78156 D43 -0.39615 0.00001 0.00084 0.00012 0.00096 -0.39519 D44 -0.33279 0.00001 0.00076 0.00016 0.00092 -0.33187 D45 2.77365 0.00001 0.00074 0.00018 0.00092 2.77457 D46 3.12639 -0.00000 -0.00001 0.00001 0.00000 3.12639 D47 -0.01994 -0.00000 -0.00001 -0.00002 -0.00003 -0.01997 D48 0.01828 0.00000 0.00001 -0.00001 0.00000 0.01828 D49 -3.12805 -0.00000 0.00001 -0.00004 -0.00003 -3.12808 D50 -3.11145 -0.00000 -0.00004 -0.00002 -0.00006 -3.11151 D51 0.00004 -0.00000 -0.00005 -0.00005 -0.00010 -0.00005 D52 -0.00532 -0.00000 -0.00005 -0.00000 -0.00005 -0.00537 D53 3.10618 -0.00000 -0.00007 -0.00002 -0.00009 3.10608 D54 -0.01598 0.00000 0.00003 0.00001 0.00004 -0.01593 D55 3.12764 0.00000 0.00002 0.00002 0.00004 3.12768 D56 3.13046 0.00000 0.00003 0.00004 0.00007 3.13053 D57 -0.00911 0.00000 0.00002 0.00005 0.00007 -0.00904 D58 0.00050 -0.00000 -0.00003 -0.00001 -0.00004 0.00046 D59 -3.13743 -0.00000 0.00000 -0.00003 -0.00003 -3.13746 D60 3.14006 -0.00000 -0.00002 -0.00001 -0.00003 3.14003 D61 0.00214 -0.00000 0.00001 -0.00004 -0.00002 0.00211 D62 0.01237 0.00000 -0.00002 0.00000 -0.00002 0.01235 D63 -3.12734 -0.00000 0.00002 -0.00003 -0.00001 -3.12734 D64 -3.13289 0.00000 -0.00005 0.00002 -0.00003 -3.13291 D65 0.01060 -0.00000 -0.00001 -0.00001 -0.00002 0.01058 D66 -0.00990 0.00000 0.00006 0.00000 0.00006 -0.00984 D67 -3.12182 0.00000 0.00007 0.00003 0.00010 -3.12172 D68 3.12981 0.00000 0.00002 0.00003 0.00005 3.12987 D69 0.01789 0.00000 0.00004 0.00005 0.00009 0.01798 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002347 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-3.813487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115490 -0.193550 -0.398976 2 8 0 -0.013378 -0.123004 1.022183 3 6 0 1.112720 -0.041642 1.773299 4 6 0 2.417230 -0.022975 1.257310 5 6 0 3.492957 0.065603 2.133963 6 6 0 3.325569 0.133915 3.534720 7 6 0 1.997872 0.120253 4.027570 8 6 0 0.918839 0.032594 3.164992 9 1 0 -0.098169 0.025088 3.545777 10 1 0 1.837731 0.190408 5.095204 11 6 0 4.545117 0.207633 4.327985 12 6 0 4.868041 0.198378 5.654109 13 6 0 4.036633 0.152851 6.864669 14 6 0 4.740822 -0.084440 8.174810 15 6 0 4.079124 0.297610 9.354225 16 6 0 4.666195 0.089823 10.599363 17 6 0 5.920549 -0.522781 10.687611 18 6 0 6.580791 -0.923924 9.524282 19 6 0 5.998855 -0.701649 8.275374 20 1 0 6.519492 -1.037594 7.384590 21 1 0 7.549181 -1.412144 9.587379 22 1 0 6.378706 -0.689327 11.658638 23 1 0 4.147950 0.402353 11.501717 24 1 0 3.102088 0.762429 9.272936 25 8 0 2.811047 0.326028 6.877944 26 1 0 5.934427 0.245813 5.849552 27 1 0 5.426650 0.257143 3.687987 28 1 0 4.498470 0.076922 1.720679 29 1 0 2.599630 -0.075518 0.190643 30 1 0 -0.902612 -0.249810 -0.785547 31 1 0 0.609655 0.699981 -0.797007 32 1 0 0.672403 -1.087220 -0.702689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428733 0.000000 3 C 2.395063 1.356058 0.000000 4 C 2.840843 2.444002 1.402975 0.000000 5 C 4.229684 3.683207 2.409794 1.390523 0.000000 6 C 5.087810 4.186576 2.833747 2.456886 1.412376 7 C 4.820389 3.624452 2.427229 2.805480 2.413300 8 C 3.660380 2.341980 1.407093 2.426420 2.773120 9 H 3.956580 2.529357 2.147646 3.400974 3.858893 10 H 5.770576 4.484900 3.408010 3.887258 3.394746 11 C 6.490509 5.640703 4.286012 3.743010 2.437406 12 C 7.705854 6.736934 5.405620 5.038582 3.781523 13 C 8.261712 7.114304 5.874448 5.839165 4.762644 14 C 9.742454 8.588596 7.358281 7.297579 6.170212 15 C 10.539287 9.292385 8.147704 8.271922 7.247731 16 C 11.905994 10.661430 9.515454 9.609606 8.546349 17 C 12.518767 11.348649 10.139609 10.072419 8.910909 18 C 11.866112 10.789357 9.526592 9.299988 8.070360 19 C 10.493641 9.438780 8.160079 7.908341 6.677210 20 H 10.114719 9.164883 7.855678 7.443222 6.160035 21 H 12.508878 11.498555 10.215975 9.882143 8.613368 22 H 13.596313 12.422304 11.219181 11.150109 9.980827 23 H 12.579441 11.287749 10.200581 10.398277 9.396661 24 H 10.167573 8.863692 7.800555 8.083077 7.183542 25 O 7.777503 6.516820 5.392299 5.645212 4.799811 26 H 8.549688 7.669153 6.320389 5.790648 4.449590 27 H 6.716756 6.070002 4.729195 3.878564 2.488141 28 H 4.876126 4.569972 3.388233 2.134537 1.087192 29 H 2.555883 2.742540 2.171831 1.083425 2.143464 30 H 1.090474 2.018589 3.263831 3.904622 5.286213 31 H 1.095914 2.091633 2.722050 2.830232 4.160103 32 H 1.095920 2.091696 2.723533 2.831719 4.163066 6 7 8 9 10 6 C 0.000000 7 C 1.416287 0.000000 8 C 2.437071 1.384210 0.000000 9 H 3.425486 2.152805 1.085983 0.000000 10 H 2.156841 1.081854 2.143591 2.485109 0.000000 11 C 1.456709 2.566387 3.812228 4.712248 2.814047 12 C 2.622057 3.299940 4.671122 5.397994 3.081432 13 C 3.405074 3.493814 4.839701 5.303580 2.822692 14 C 4.856033 4.976472 6.302343 6.697446 4.241162 15 C 5.870373 5.721566 6.954440 7.159757 4.814000 16 C 7.190856 7.092907 8.325612 8.512135 6.189192 17 C 7.637344 7.756097 9.050710 9.355797 6.960824 18 C 6.898576 7.232378 8.568150 9.013971 6.584458 19 C 5.506217 5.892981 7.243043 7.750545 5.312645 20 H 5.137613 5.749368 7.093491 7.723938 5.354266 21 H 7.540814 8.004795 9.343220 9.851323 7.441000 22 H 8.717650 8.836307 10.122911 10.405711 8.029512 23 H 8.013826 7.782370 8.947897 9.026009 6.813622 24 H 5.776858 5.398661 6.527343 6.601944 4.402187 25 O 3.388036 2.971233 4.177626 4.433671 2.035657 26 H 3.489571 4.339567 5.692841 6.461294 4.165937 27 H 2.110264 3.448271 4.543600 5.531518 3.855522 28 H 2.160946 3.402442 3.860280 4.945984 4.298817 29 H 3.428367 3.888759 3.418113 4.306410 4.970505 30 H 6.057183 5.631683 4.359380 4.413962 6.502807 31 H 5.143975 5.053690 4.029695 4.451547 6.040363 32 H 5.146464 5.058677 4.034064 4.458752 6.050279 11 12 13 14 15 11 C 0.000000 12 C 1.364906 0.000000 13 C 2.587725 1.469275 0.000000 14 C 3.862858 2.539706 1.506207 0.000000 15 C 5.048597 3.784587 2.494123 1.405285 0.000000 16 C 6.273653 4.950563 3.787910 2.431953 1.392192 17 C 6.547531 5.192687 4.315149 2.810350 2.416983 18 C 5.694374 4.378506 3.834805 2.431315 2.789158 19 C 4.303723 2.993296 2.563313 1.404886 2.418223 20 H 3.845982 2.692486 2.802154 2.167168 3.408464 21 H 6.269713 5.025227 4.711725 3.412481 3.875424 22 H 7.609537 6.254958 5.401547 3.896871 3.401829 23 H 7.187356 5.895308 4.645090 3.414202 2.151146 24 H 5.180991 4.066037 2.654187 2.146745 1.085018 25 O 3.085985 2.396934 1.237832 2.361012 2.782229 26 H 2.060778 1.085185 2.154235 2.634499 3.965799 27 H 1.090481 2.044781 3.469053 4.551771 5.824406 28 H 2.610997 3.952620 5.165238 6.460695 7.648240 29 H 4.580686 5.922006 6.830794 8.266299 9.289744 30 H 7.485667 8.658549 9.115047 10.590736 11.310718 31 H 6.480418 7.746119 8.410993 9.908348 10.735299 32 H 6.479370 7.724314 8.373812 9.816700 10.708175 16 17 18 19 20 16 C 0.000000 17 C 1.398741 0.000000 18 C 2.418504 1.396485 0.000000 19 C 2.793445 2.420127 1.395646 0.000000 20 H 3.878215 3.396133 2.143587 1.085090 0.000000 21 H 3.404648 2.157294 1.086333 2.151667 2.460250 22 H 2.159127 1.086525 2.156699 3.404543 4.290525 23 H 1.086506 2.158877 3.404111 3.879943 4.964715 24 H 2.158296 3.405407 3.874059 3.395572 4.299370 25 O 4.164893 4.990296 4.772469 3.629194 3.983556 26 H 4.918684 4.898750 3.910206 2.605082 2.084652 27 H 6.955099 7.060238 6.065418 4.721316 4.066388 28 H 8.880278 9.098782 8.138426 6.769147 6.116090 29 H 10.613175 11.018842 10.182644 8.792590 8.248864 30 H 12.678452 13.351532 12.757285 11.398890 11.066135 31 H 12.112187 12.712089 12.034141 10.645006 10.241282 32 H 12.044592 12.553907 11.812140 10.446309 9.979728 21 22 23 24 25 21 H 0.000000 22 H 2.486482 0.000000 23 H 4.304121 2.488505 0.000000 24 H 4.960270 4.305275 2.488162 0.000000 25 O 5.728193 6.050965 4.813773 2.451762 0.000000 26 H 4.396317 5.900623 5.929838 4.473097 3.289305 27 H 6.488026 8.082914 7.918998 6.070465 4.125766 28 H 8.567913 10.143247 9.792725 7.710796 5.432019 29 H 10.704357 12.090206 11.426550 9.134695 6.702680 30 H 13.430615 14.424580 13.300765 10.873606 8.535335 31 H 12.667027 13.796928 12.801044 10.374000 7.993175 32 H 12.380677 13.620669 12.776767 10.432529 8.002316 26 27 28 29 30 26 H 0.000000 27 H 2.220434 0.000000 28 H 4.374710 2.182727 0.000000 29 H 6.576273 4.509336 2.443325 0.000000 30 H 9.540193 7.767178 5.963188 3.639921 0.000000 31 H 8.528553 6.596569 4.674380 2.353052 1.785829 32 H 8.508686 6.609705 4.676187 2.352826 1.785720 31 32 31 H 0.000000 32 H 1.790788 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.521013 -0.273637 0.324044 2 8 0 5.316512 -1.041907 0.309423 3 6 0 4.137277 -0.397631 0.127192 4 6 0 4.003066 0.987730 -0.049158 5 6 0 2.735207 1.529584 -0.229391 6 6 0 1.566346 0.736807 -0.238170 7 6 0 1.731829 -0.659069 -0.064928 8 6 0 2.988688 -1.210348 0.115163 9 1 0 3.112613 -2.281394 0.245021 10 1 0 0.856203 -1.294082 -0.086027 11 6 0 0.306869 1.445323 -0.421808 12 6 0 -1.020658 1.128328 -0.409358 13 6 0 -1.720670 -0.152043 -0.237886 14 6 0 -3.213042 -0.099645 -0.041063 15 6 0 -3.952302 -1.263208 -0.313899 16 6 0 -5.332789 -1.287986 -0.135463 17 6 0 -5.997154 -0.151994 0.338474 18 6 0 -5.272007 1.005078 0.630908 19 6 0 -3.890154 1.034504 0.437406 20 1 0 -3.342451 1.937004 0.688275 21 1 0 -5.780801 1.886070 1.011829 22 1 0 -7.073990 -0.170530 0.482066 23 1 0 -5.892441 -2.191045 -0.362992 24 1 0 -3.423944 -2.140973 -0.671152 25 8 0 -1.170341 -1.260175 -0.275417 26 1 0 -1.678959 1.976414 -0.567518 27 1 0 0.476341 2.509950 -0.586115 28 1 0 2.645533 2.604836 -0.362725 29 1 0 4.868122 1.640023 -0.047966 30 1 0 7.327229 -0.991125 0.480124 31 1 0 6.671809 0.245216 -0.629413 32 1 0 6.516261 0.455535 1.142167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7422087 0.1385817 0.1300612 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0638011169 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000028 0.000000 -0.000002 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 19385292. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 2184 759. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2469 2437. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -768.564279754 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007511 0.000000728 -0.000004078 2 8 0.000004402 -0.000000311 0.000010251 3 6 -0.000012226 -0.000001653 -0.000014834 4 6 0.000002047 -0.000000082 -0.000007610 5 6 0.000004633 0.000001708 -0.000006172 6 6 -0.000009809 0.000016375 -0.000000182 7 6 -0.000000131 -0.000010457 0.000004704 8 6 -0.000006739 0.000001863 0.000011766 9 1 -0.000001124 0.000000289 -0.000001801 10 1 0.000000998 0.000003767 -0.000000616 11 6 0.000007303 -0.000021138 0.000010094 12 6 0.000015411 0.000014716 -0.000012589 13 6 -0.000004803 -0.000013792 0.000023845 14 6 -0.000016224 0.000004037 -0.000020387 15 6 -0.000005454 -0.000000793 0.000009278 16 6 -0.000004213 0.000002566 0.000004188 17 6 0.000000491 -0.000001726 0.000006634 18 6 0.000003614 -0.000005973 -0.000006531 19 6 0.000017902 -0.000004149 0.000000443 20 1 -0.000001919 -0.000000425 0.000000500 21 1 0.000000652 0.000000629 0.000000949 22 1 0.000000877 -0.000000394 -0.000000261 23 1 0.000000232 -0.000002369 0.000000393 24 1 0.000000490 0.000000114 -0.000002664 25 8 -0.000003757 0.000008370 -0.000001800 26 1 -0.000000346 0.000003864 -0.000003164 27 1 0.000000992 -0.000004299 -0.000000097 28 1 -0.000000398 0.000002254 0.000000170 29 1 -0.000003414 0.000002593 -0.000006029 30 1 -0.000000242 0.000001299 0.000003138 31 1 0.000001493 0.000001449 0.000001277 32 1 0.000001749 0.000000942 0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023845 RMS 0.000007188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026703 RMS 0.000004744 Search for a local minimum. Step number 20 out of a maximum of 164 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 3 5 4 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.79D-08 DEPred=-3.81D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 2.20D-03 DXMaxT set to 3.38D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 Eigenvalues --- 0.00233 0.00488 0.01171 0.01489 0.02027 Eigenvalues --- 0.02163 0.02605 0.02662 0.02720 0.02756 Eigenvalues --- 0.02781 0.02788 0.02799 0.02810 0.02813 Eigenvalues --- 0.02821 0.02825 0.02828 0.02830 0.02833 Eigenvalues --- 0.02848 0.02862 0.02871 0.02876 0.02893 Eigenvalues --- 0.02944 0.04724 0.10133 0.10708 0.14983 Eigenvalues --- 0.15816 0.15985 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16017 0.16028 Eigenvalues --- 0.16130 0.16140 0.16474 0.21704 0.21960 Eigenvalues --- 0.21991 0.22028 0.22977 0.23353 0.23857 Eigenvalues --- 0.24029 0.24786 0.24992 0.25682 0.29429 Eigenvalues --- 0.31908 0.31921 0.32166 0.32448 0.33151 Eigenvalues --- 0.33179 0.33217 0.33266 0.33306 0.33445 Eigenvalues --- 0.33653 0.33759 0.33952 0.34547 0.35404 Eigenvalues --- 0.39192 0.43620 0.49693 0.50073 0.50283 Eigenvalues --- 0.50431 0.51290 0.53265 0.53965 0.54893 Eigenvalues --- 0.55391 0.55936 0.56049 0.56434 0.56614 Eigenvalues --- 0.57009 0.57132 0.64002 0.87084 1.04862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.55621121D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22103 -0.22103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018450 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69991 -0.00000 0.00000 -0.00000 0.00000 2.69992 R2 2.06070 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R3 2.07098 0.00000 -0.00000 0.00000 -0.00000 2.07098 R4 2.07099 0.00000 -0.00000 0.00000 -0.00000 2.07099 R5 2.56258 -0.00002 0.00001 -0.00004 -0.00003 2.56255 R6 2.65124 0.00000 0.00001 0.00000 0.00001 2.65125 R7 2.65902 0.00001 0.00001 0.00002 0.00003 2.65905 R8 2.62771 0.00000 0.00000 0.00001 0.00001 2.62772 R9 2.04738 0.00001 -0.00001 0.00002 0.00001 2.04738 R10 2.66900 0.00001 0.00000 0.00002 0.00002 2.66903 R11 2.05450 -0.00000 -0.00000 -0.00000 -0.00000 2.05449 R12 2.67639 0.00001 0.00000 0.00001 0.00001 2.67641 R13 2.75278 0.00001 -0.00001 0.00002 0.00002 2.75280 R14 2.61578 0.00001 0.00000 0.00001 0.00001 2.61579 R15 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04440 R16 2.05221 0.00000 -0.00000 0.00000 0.00000 2.05221 R17 2.57930 -0.00000 0.00000 0.00000 0.00000 2.57930 R18 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R19 2.77653 0.00002 -0.00001 0.00003 0.00002 2.77655 R20 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R21 2.84632 -0.00001 -0.00002 -0.00001 -0.00004 2.84628 R22 2.33916 0.00000 0.00001 0.00001 0.00002 2.33918 R23 2.65560 0.00001 0.00001 0.00002 0.00002 2.65563 R24 2.65485 0.00002 0.00001 0.00003 0.00004 2.65489 R25 2.63086 0.00000 0.00000 0.00001 0.00001 2.63087 R26 2.05039 0.00000 -0.00000 0.00000 -0.00000 2.05039 R27 2.64324 0.00001 0.00000 0.00001 0.00001 2.64325 R28 2.05320 -0.00000 -0.00000 -0.00000 -0.00000 2.05320 R29 2.63897 0.00001 0.00000 0.00001 0.00002 2.63899 R30 2.05324 0.00000 -0.00000 0.00000 -0.00000 2.05324 R31 2.63739 0.00000 0.00000 0.00000 0.00000 2.63739 R32 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R33 2.05052 -0.00000 -0.00000 -0.00000 -0.00001 2.05052 A1 1.84518 -0.00000 0.00000 -0.00002 -0.00002 1.84517 A2 1.94087 -0.00000 0.00001 -0.00001 -0.00000 1.94087 A3 1.94095 -0.00000 0.00000 -0.00001 -0.00001 1.94095 A4 1.91166 0.00000 -0.00001 0.00002 0.00001 1.91167 A5 1.91148 0.00000 -0.00001 0.00002 0.00001 1.91149 A6 1.91247 0.00000 0.00000 0.00000 0.00000 1.91248 A7 2.07034 -0.00003 0.00005 -0.00011 -0.00006 2.07028 A8 2.17636 -0.00001 0.00003 -0.00006 -0.00003 2.17633 A9 2.02259 0.00001 -0.00002 0.00003 0.00002 2.02261 A10 2.08423 0.00001 -0.00001 0.00002 0.00001 2.08425 A11 2.08094 -0.00000 0.00000 -0.00001 -0.00001 2.08093 A12 2.11529 -0.00000 0.00001 -0.00002 -0.00001 2.11528 A13 2.08696 0.00001 -0.00001 0.00003 0.00002 2.08698 A14 2.13727 -0.00000 0.00000 -0.00000 0.00000 2.13727 A15 2.06746 0.00000 0.00000 0.00000 0.00000 2.06747 A16 2.07844 0.00000 -0.00000 -0.00000 -0.00000 2.07844 A17 2.04402 0.00000 -0.00001 0.00001 0.00000 2.04403 A18 2.03008 -0.00000 -0.00000 -0.00001 -0.00001 2.03007 A19 2.20908 0.00000 0.00001 0.00001 0.00001 2.20909 A20 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A21 2.07322 -0.00000 -0.00000 -0.00001 -0.00001 2.07322 A22 2.09865 0.00000 -0.00000 0.00001 0.00000 2.09866 A23 2.10862 -0.00000 0.00001 -0.00002 -0.00001 2.10861 A24 2.06629 -0.00000 -0.00000 -0.00001 -0.00001 2.06629 A25 2.10826 0.00000 -0.00000 0.00002 0.00002 2.10828 A26 2.38447 0.00000 0.00000 0.00003 0.00003 2.38450 A27 1.93850 -0.00000 0.00000 -0.00001 -0.00001 1.93849 A28 1.95980 -0.00000 -0.00000 -0.00001 -0.00002 1.95979 A29 2.30075 -0.00000 -0.00001 -0.00001 -0.00002 2.30074 A30 1.99016 -0.00000 -0.00001 -0.00001 -0.00002 1.99014 A31 1.99218 0.00001 0.00002 0.00002 0.00004 1.99222 A32 2.04541 0.00000 0.00002 0.00001 0.00002 2.04543 A33 2.17095 -0.00000 -0.00002 -0.00001 -0.00003 2.17091 A34 2.06646 0.00000 0.00001 0.00000 0.00001 2.06646 A35 2.05675 0.00000 0.00001 0.00000 0.00001 2.05676 A36 2.15332 0.00000 0.00000 -0.00000 0.00000 2.15332 A37 2.07260 -0.00000 -0.00001 -0.00001 -0.00001 2.07259 A38 2.10771 0.00000 0.00001 0.00000 0.00001 2.10772 A39 2.06871 -0.00000 -0.00001 -0.00002 -0.00002 2.06869 A40 2.10676 0.00000 -0.00000 0.00001 0.00001 2.10677 A41 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A42 2.09291 0.00000 -0.00000 0.00001 0.00001 2.09292 A43 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A44 2.09120 0.00000 -0.00000 0.00001 0.00000 2.09121 A45 2.09631 -0.00000 0.00000 -0.00000 0.00000 2.09631 A46 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A47 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 A48 2.09690 -0.00000 -0.00000 -0.00001 -0.00001 2.09689 A49 2.08892 0.00000 0.00000 0.00001 0.00001 2.08892 A50 2.10297 -0.00000 0.00000 -0.00000 0.00000 2.10297 A51 2.10239 -0.00000 0.00000 -0.00001 -0.00001 2.10239 A52 2.07744 0.00000 -0.00001 0.00001 0.00000 2.07744 D1 -3.13988 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D2 -1.06648 0.00000 -0.00001 0.00000 -0.00000 -1.06648 D3 1.07007 -0.00000 0.00000 -0.00001 -0.00001 1.07006 D4 -0.00185 0.00000 0.00001 -0.00000 0.00001 -0.00184 D5 3.13556 -0.00000 0.00001 -0.00000 0.00001 3.13557 D6 3.13980 0.00000 0.00001 0.00005 0.00005 3.13986 D7 -0.00099 0.00000 0.00000 0.00004 0.00005 -0.00095 D8 0.00253 0.00000 0.00001 0.00005 0.00006 0.00259 D9 -3.13827 0.00000 0.00001 0.00005 0.00005 -3.13822 D10 -3.14041 -0.00000 -0.00000 -0.00003 -0.00003 -3.14044 D11 -0.00473 -0.00000 -0.00000 -0.00002 -0.00002 -0.00475 D12 -0.00276 -0.00000 -0.00001 -0.00003 -0.00004 -0.00280 D13 3.13292 -0.00000 -0.00000 -0.00002 -0.00003 3.13289 D14 0.00360 -0.00000 -0.00000 -0.00004 -0.00004 0.00356 D15 3.13930 -0.00000 -0.00000 -0.00002 -0.00002 3.13928 D16 -3.13878 -0.00000 0.00000 -0.00003 -0.00003 -3.13881 D17 -0.00308 -0.00000 0.00000 -0.00001 -0.00001 -0.00309 D18 -0.00915 -0.00000 -0.00001 0.00001 -0.00000 -0.00915 D19 3.12937 -0.00000 -0.00005 -0.00007 -0.00012 3.12925 D20 3.13837 -0.00000 -0.00001 -0.00001 -0.00002 3.13835 D21 -0.00629 -0.00000 -0.00005 -0.00009 -0.00014 -0.00644 D22 0.00881 0.00000 0.00001 0.00001 0.00003 0.00883 D23 -3.12153 0.00000 0.00002 0.00005 0.00007 -3.12146 D24 -3.12936 0.00000 0.00006 0.00010 0.00016 -3.12920 D25 0.02349 0.00000 0.00007 0.00014 0.00021 0.02370 D26 -3.04907 -0.00001 0.00006 -0.00031 -0.00025 -3.04932 D27 0.05817 -0.00000 0.00000 -0.00023 -0.00023 0.05795 D28 0.08912 -0.00001 0.00001 -0.00040 -0.00038 0.08873 D29 -3.08682 -0.00001 -0.00005 -0.00031 -0.00036 -3.08718 D30 -0.00310 0.00000 -0.00000 -0.00000 -0.00001 -0.00311 D31 -3.13864 -0.00000 -0.00001 -0.00001 -0.00001 -3.13865 D32 3.12707 -0.00000 -0.00001 -0.00004 -0.00005 3.12702 D33 -0.00847 -0.00000 -0.00002 -0.00005 -0.00006 -0.00853 D34 -0.04542 0.00000 -0.00013 0.00007 -0.00007 -0.04549 D35 3.11155 0.00000 -0.00006 0.00006 0.00001 3.11156 D36 3.13081 0.00000 -0.00008 -0.00001 -0.00009 3.13072 D37 0.00460 -0.00000 0.00000 -0.00002 -0.00002 0.00458 D38 2.96097 -0.00000 0.00003 0.00000 0.00003 2.96100 D39 -0.21064 -0.00000 0.00004 0.00000 0.00004 -0.21060 D40 -0.19602 -0.00000 -0.00005 0.00001 -0.00004 -0.19606 D41 2.91555 -0.00000 -0.00004 0.00001 -0.00003 2.91552 D42 2.78156 0.00000 0.00021 -0.00000 0.00021 2.78177 D43 -0.39519 0.00000 0.00021 -0.00000 0.00021 -0.39498 D44 -0.33187 0.00000 0.00020 0.00000 0.00020 -0.33167 D45 2.77457 0.00000 0.00020 -0.00000 0.00020 2.77477 D46 3.12639 0.00000 0.00000 0.00000 0.00000 3.12639 D47 -0.01997 -0.00000 -0.00001 -0.00001 -0.00002 -0.01999 D48 0.01828 -0.00000 0.00000 0.00001 0.00001 0.01829 D49 -3.12808 -0.00000 -0.00001 -0.00001 -0.00001 -3.12809 D50 -3.11151 -0.00000 -0.00001 -0.00000 -0.00001 -3.11152 D51 -0.00005 -0.00000 -0.00002 -0.00001 -0.00003 -0.00009 D52 -0.00537 0.00000 -0.00001 -0.00000 -0.00002 -0.00539 D53 3.10608 -0.00000 -0.00002 -0.00001 -0.00003 3.10605 D54 -0.01593 0.00000 0.00001 -0.00000 0.00001 -0.01593 D55 3.12768 0.00000 0.00001 0.00000 0.00001 3.12769 D56 3.13053 0.00000 0.00002 0.00001 0.00003 3.13056 D57 -0.00904 0.00000 0.00002 0.00002 0.00003 -0.00901 D58 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 D59 -3.13746 -0.00000 -0.00001 -0.00001 -0.00002 -3.13747 D60 3.14003 -0.00000 -0.00001 -0.00001 -0.00002 3.14001 D61 0.00211 -0.00000 -0.00001 -0.00002 -0.00002 0.00209 D62 0.01235 0.00000 -0.00000 0.00001 0.00000 0.01235 D63 -3.12734 -0.00000 -0.00000 -0.00001 -0.00001 -3.12736 D64 -3.13291 0.00000 -0.00001 0.00001 0.00001 -3.13291 D65 0.01058 -0.00000 -0.00000 -0.00000 -0.00001 0.01057 D66 -0.00984 -0.00000 0.00001 -0.00000 0.00001 -0.00982 D67 -3.12172 0.00000 0.00002 0.00001 0.00003 -3.12169 D68 3.12987 0.00000 0.00001 0.00002 0.00003 3.12989 D69 0.01798 0.00000 0.00002 0.00003 0.00005 0.01803 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-9.081120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4287 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3561 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4071 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4124 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0872 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4163 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4567 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3842 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0819 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3649 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0905 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4693 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0852 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5062 -DE/DX = 0.0 ! ! R22 R(13,25) 1.2378 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4053 -DE/DX = 0.0 ! ! R24 R(14,19) 1.4049 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3922 -DE/DX = 0.0 ! ! R26 R(15,24) 1.085 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0865 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3965 -DE/DX = 0.0 ! ! R30 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0863 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7211 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.2036 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.2085 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5301 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5197 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.5767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6215 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6961 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8857 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4177 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.2288 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.1974 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.5738 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.4564 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.457 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.0858 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.1139 -DE/DX = 0.0 ! ! A18 A(5,6,11) 116.3151 -DE/DX = 0.0 ! ! A19 A(7,6,11) 126.5707 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9661 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.7869 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.2439 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.8149 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.39 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7942 -DE/DX = 0.0 ! ! A26 A(6,11,12) 136.6201 -DE/DX = 0.0 ! ! A27 A(6,11,27) 111.068 -DE/DX = 0.0 ! ! A28 A(12,11,27) 112.2884 -DE/DX = 0.0 ! ! A29 A(11,12,13) 131.8235 -DE/DX = 0.0 ! ! A30 A(11,12,26) 114.0278 -DE/DX = 0.0 ! ! A31 A(13,12,26) 114.1437 -DE/DX = 0.0 ! ! A32 A(12,13,14) 117.1932 -DE/DX = 0.0 ! ! A33 A(12,13,25) 124.386 -DE/DX = 0.0 ! ! A34 A(14,13,25) 118.3992 -DE/DX = 0.0 ! ! A35 A(13,14,15) 117.843 -DE/DX = 0.0 ! ! A36 A(13,14,19) 123.376 -DE/DX = 0.0 ! ! A37 A(15,14,19) 118.7512 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.7629 -DE/DX = 0.0 ! ! A39 A(14,15,24) 118.5283 -DE/DX = 0.0 ! ! A40 A(16,15,24) 120.7082 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.9969 -DE/DX = 0.0 ! ! A42 A(15,16,23) 119.9151 -DE/DX = 0.0 ! ! A43 A(17,16,23) 120.0879 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.8172 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.1099 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.0726 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.1702 -DE/DX = 0.0 ! ! A48 A(17,18,21) 120.1436 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.6861 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.4911 -DE/DX = 0.0 ! ! A51 A(14,19,20) 120.4581 -DE/DX = 0.0 ! ! A52 A(18,19,20) 119.0287 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.902 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.1046 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.3106 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.106 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.6544 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8974 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.0568 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.1447 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) -179.8094 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9322 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.2708 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.1583 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.5031 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.2062 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 179.8688 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.8389 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.1763 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.5241 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.2999 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 179.8154 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) -0.3606 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5045 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.8505 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.299 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.346 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -174.699 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) 3.3331 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 5.1059 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) -176.862 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.1775 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8308 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.1681 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.4852 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -2.6026 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 178.2788 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) 179.3821 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 0.2634 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 169.6511 -DE/DX = 0.0 ! ! D39 D(11,12,13,25) -12.0689 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) -11.2311 -DE/DX = 0.0 ! ! D41 D(26,12,13,25) 167.0489 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 159.3717 -DE/DX = 0.0 ! ! D43 D(12,13,14,19) -22.6425 -DE/DX = 0.0 ! ! D44 D(25,13,14,15) -19.0148 -DE/DX = 0.0 ! ! D45 D(25,13,14,19) 158.9711 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 179.1289 -DE/DX = 0.0 ! ! D47 D(13,14,15,24) -1.1442 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 1.0474 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.2258 -DE/DX = 0.0 ! ! D50 D(13,14,19,18) -178.2764 -DE/DX = 0.0 ! ! D51 D(13,14,19,20) -0.0031 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) -0.3078 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) 177.9655 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.913 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) 179.2027 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.3661 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.5182 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0264 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.7631 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) 179.9105 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) 0.121 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.7077 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) -179.1836 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.5028 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) 0.606 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.5636 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -178.8614 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) 179.3281 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) 1.0303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115490 -0.193550 -0.398976 2 8 0 -0.013378 -0.123004 1.022183 3 6 0 1.112720 -0.041642 1.773299 4 6 0 2.417230 -0.022975 1.257310 5 6 0 3.492957 0.065603 2.133963 6 6 0 3.325569 0.133915 3.534720 7 6 0 1.997872 0.120253 4.027570 8 6 0 0.918839 0.032594 3.164992 9 1 0 -0.098169 0.025088 3.545777 10 1 0 1.837731 0.190408 5.095204 11 6 0 4.545117 0.207633 4.327985 12 6 0 4.868041 0.198378 5.654109 13 6 0 4.036633 0.152851 6.864669 14 6 0 4.740822 -0.084440 8.174810 15 6 0 4.079124 0.297610 9.354225 16 6 0 4.666195 0.089823 10.599363 17 6 0 5.920549 -0.522781 10.687611 18 6 0 6.580791 -0.923924 9.524282 19 6 0 5.998855 -0.701649 8.275374 20 1 0 6.519492 -1.037594 7.384590 21 1 0 7.549181 -1.412144 9.587379 22 1 0 6.378706 -0.689327 11.658638 23 1 0 4.147950 0.402353 11.501717 24 1 0 3.102088 0.762429 9.272936 25 8 0 2.811047 0.326028 6.877944 26 1 0 5.934427 0.245813 5.849552 27 1 0 5.426650 0.257143 3.687987 28 1 0 4.498470 0.076922 1.720679 29 1 0 2.599630 -0.075518 0.190643 30 1 0 -0.902612 -0.249810 -0.785547 31 1 0 0.609655 0.699981 -0.797007 32 1 0 0.672403 -1.087220 -0.702689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428733 0.000000 3 C 2.395063 1.356058 0.000000 4 C 2.840843 2.444002 1.402975 0.000000 5 C 4.229684 3.683207 2.409794 1.390523 0.000000 6 C 5.087810 4.186576 2.833747 2.456886 1.412376 7 C 4.820389 3.624452 2.427229 2.805480 2.413300 8 C 3.660380 2.341980 1.407093 2.426420 2.773120 9 H 3.956580 2.529357 2.147646 3.400974 3.858893 10 H 5.770576 4.484900 3.408010 3.887258 3.394746 11 C 6.490509 5.640703 4.286012 3.743010 2.437406 12 C 7.705854 6.736934 5.405620 5.038582 3.781523 13 C 8.261712 7.114304 5.874448 5.839165 4.762644 14 C 9.742454 8.588596 7.358281 7.297579 6.170212 15 C 10.539287 9.292385 8.147704 8.271922 7.247731 16 C 11.905994 10.661430 9.515454 9.609606 8.546349 17 C 12.518767 11.348649 10.139609 10.072419 8.910909 18 C 11.866112 10.789357 9.526592 9.299988 8.070360 19 C 10.493641 9.438780 8.160079 7.908341 6.677210 20 H 10.114719 9.164883 7.855678 7.443222 6.160035 21 H 12.508878 11.498555 10.215975 9.882143 8.613368 22 H 13.596313 12.422304 11.219181 11.150109 9.980827 23 H 12.579441 11.287749 10.200581 10.398277 9.396661 24 H 10.167573 8.863692 7.800555 8.083077 7.183542 25 O 7.777503 6.516820 5.392299 5.645212 4.799811 26 H 8.549688 7.669153 6.320389 5.790648 4.449590 27 H 6.716756 6.070002 4.729195 3.878564 2.488141 28 H 4.876126 4.569972 3.388233 2.134537 1.087192 29 H 2.555883 2.742540 2.171831 1.083425 2.143464 30 H 1.090474 2.018589 3.263831 3.904622 5.286213 31 H 1.095914 2.091633 2.722050 2.830232 4.160103 32 H 1.095920 2.091696 2.723533 2.831719 4.163066 6 7 8 9 10 6 C 0.000000 7 C 1.416287 0.000000 8 C 2.437071 1.384210 0.000000 9 H 3.425486 2.152805 1.085983 0.000000 10 H 2.156841 1.081854 2.143591 2.485109 0.000000 11 C 1.456709 2.566387 3.812228 4.712248 2.814047 12 C 2.622057 3.299940 4.671122 5.397994 3.081432 13 C 3.405074 3.493814 4.839701 5.303580 2.822692 14 C 4.856033 4.976472 6.302343 6.697446 4.241162 15 C 5.870373 5.721566 6.954440 7.159757 4.814000 16 C 7.190856 7.092907 8.325612 8.512135 6.189192 17 C 7.637344 7.756097 9.050710 9.355797 6.960824 18 C 6.898576 7.232378 8.568150 9.013971 6.584458 19 C 5.506217 5.892981 7.243043 7.750545 5.312645 20 H 5.137613 5.749368 7.093491 7.723938 5.354266 21 H 7.540814 8.004795 9.343220 9.851323 7.441000 22 H 8.717650 8.836307 10.122911 10.405711 8.029512 23 H 8.013826 7.782370 8.947897 9.026009 6.813622 24 H 5.776858 5.398661 6.527343 6.601944 4.402187 25 O 3.388036 2.971233 4.177626 4.433671 2.035657 26 H 3.489571 4.339567 5.692841 6.461294 4.165937 27 H 2.110264 3.448271 4.543600 5.531518 3.855522 28 H 2.160946 3.402442 3.860280 4.945984 4.298817 29 H 3.428367 3.888759 3.418113 4.306410 4.970505 30 H 6.057183 5.631683 4.359380 4.413962 6.502807 31 H 5.143975 5.053690 4.029695 4.451547 6.040363 32 H 5.146464 5.058677 4.034064 4.458752 6.050279 11 12 13 14 15 11 C 0.000000 12 C 1.364906 0.000000 13 C 2.587725 1.469275 0.000000 14 C 3.862858 2.539706 1.506207 0.000000 15 C 5.048597 3.784587 2.494123 1.405285 0.000000 16 C 6.273653 4.950563 3.787910 2.431953 1.392192 17 C 6.547531 5.192687 4.315149 2.810350 2.416983 18 C 5.694374 4.378506 3.834805 2.431315 2.789158 19 C 4.303723 2.993296 2.563313 1.404886 2.418223 20 H 3.845982 2.692486 2.802154 2.167168 3.408464 21 H 6.269713 5.025227 4.711725 3.412481 3.875424 22 H 7.609537 6.254958 5.401547 3.896871 3.401829 23 H 7.187356 5.895308 4.645090 3.414202 2.151146 24 H 5.180991 4.066037 2.654187 2.146745 1.085018 25 O 3.085985 2.396934 1.237832 2.361012 2.782229 26 H 2.060778 1.085185 2.154235 2.634499 3.965799 27 H 1.090481 2.044781 3.469053 4.551771 5.824406 28 H 2.610997 3.952620 5.165238 6.460695 7.648240 29 H 4.580686 5.922006 6.830794 8.266299 9.289744 30 H 7.485667 8.658549 9.115047 10.590736 11.310718 31 H 6.480418 7.746119 8.410993 9.908348 10.735299 32 H 6.479370 7.724314 8.373812 9.816700 10.708175 16 17 18 19 20 16 C 0.000000 17 C 1.398741 0.000000 18 C 2.418504 1.396485 0.000000 19 C 2.793445 2.420127 1.395646 0.000000 20 H 3.878215 3.396133 2.143587 1.085090 0.000000 21 H 3.404648 2.157294 1.086333 2.151667 2.460250 22 H 2.159127 1.086525 2.156699 3.404543 4.290525 23 H 1.086506 2.158877 3.404111 3.879943 4.964715 24 H 2.158296 3.405407 3.874059 3.395572 4.299370 25 O 4.164893 4.990296 4.772469 3.629194 3.983556 26 H 4.918684 4.898750 3.910206 2.605082 2.084652 27 H 6.955099 7.060238 6.065418 4.721316 4.066388 28 H 8.880278 9.098782 8.138426 6.769147 6.116090 29 H 10.613175 11.018842 10.182644 8.792590 8.248864 30 H 12.678452 13.351532 12.757285 11.398890 11.066135 31 H 12.112187 12.712089 12.034141 10.645006 10.241282 32 H 12.044592 12.553907 11.812140 10.446309 9.979728 21 22 23 24 25 21 H 0.000000 22 H 2.486482 0.000000 23 H 4.304121 2.488505 0.000000 24 H 4.960270 4.305275 2.488162 0.000000 25 O 5.728193 6.050965 4.813773 2.451762 0.000000 26 H 4.396317 5.900623 5.929838 4.473097 3.289305 27 H 6.488026 8.082914 7.918998 6.070465 4.125766 28 H 8.567913 10.143247 9.792725 7.710796 5.432019 29 H 10.704357 12.090206 11.426550 9.134695 6.702680 30 H 13.430615 14.424580 13.300765 10.873606 8.535335 31 H 12.667027 13.796928 12.801044 10.374000 7.993175 32 H 12.380677 13.620669 12.776767 10.432529 8.002316 26 27 28 29 30 26 H 0.000000 27 H 2.220434 0.000000 28 H 4.374710 2.182727 0.000000 29 H 6.576273 4.509336 2.443325 0.000000 30 H 9.540193 7.767178 5.963188 3.639921 0.000000 31 H 8.528553 6.596569 4.674380 2.353052 1.785829 32 H 8.508686 6.609705 4.676187 2.352826 1.785720 31 32 31 H 0.000000 32 H 1.790788 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.521013 -0.273637 0.324044 2 8 0 5.316512 -1.041907 0.309423 3 6 0 4.137277 -0.397631 0.127192 4 6 0 4.003066 0.987730 -0.049158 5 6 0 2.735207 1.529584 -0.229391 6 6 0 1.566346 0.736807 -0.238170 7 6 0 1.731829 -0.659069 -0.064928 8 6 0 2.988688 -1.210348 0.115163 9 1 0 3.112613 -2.281394 0.245021 10 1 0 0.856203 -1.294082 -0.086027 11 6 0 0.306869 1.445323 -0.421808 12 6 0 -1.020658 1.128328 -0.409358 13 6 0 -1.720670 -0.152043 -0.237886 14 6 0 -3.213042 -0.099645 -0.041063 15 6 0 -3.952302 -1.263208 -0.313899 16 6 0 -5.332789 -1.287986 -0.135463 17 6 0 -5.997154 -0.151994 0.338474 18 6 0 -5.272007 1.005078 0.630908 19 6 0 -3.890154 1.034504 0.437406 20 1 0 -3.342451 1.937004 0.688275 21 1 0 -5.780801 1.886070 1.011829 22 1 0 -7.073990 -0.170530 0.482066 23 1 0 -5.892441 -2.191045 -0.362992 24 1 0 -3.423944 -2.140973 -0.671152 25 8 0 -1.170341 -1.260175 -0.275417 26 1 0 -1.678959 1.976414 -0.567518 27 1 0 0.476341 2.509950 -0.586115 28 1 0 2.645533 2.604836 -0.362725 29 1 0 4.868122 1.640023 -0.047966 30 1 0 7.327229 -0.991125 0.480124 31 1 0 6.671809 0.245216 -0.629413 32 1 0 6.516261 0.455535 1.142167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7422087 0.1385817 0.1300612 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18947 -19.13380 -10.27585 -10.26108 -10.23968 Alpha occ. eigenvalues -- -10.21661 -10.20284 -10.20232 -10.20163 -10.20040 Alpha occ. eigenvalues -- -10.19921 -10.19633 -10.19609 -10.19552 -10.19488 Alpha occ. eigenvalues -- -10.19247 -10.19189 -10.19107 -1.07388 -1.02980 Alpha occ. eigenvalues -- -0.86249 -0.85996 -0.80121 -0.76886 -0.75672 Alpha occ. eigenvalues -- -0.75076 -0.74296 -0.70589 -0.65612 -0.62004 Alpha occ. eigenvalues -- -0.61477 -0.60499 -0.58106 -0.54211 -0.53473 Alpha occ. eigenvalues -- -0.51724 -0.49512 -0.48111 -0.47161 -0.46300 Alpha occ. eigenvalues -- -0.45531 -0.44766 -0.44364 -0.42664 -0.42583 Alpha occ. eigenvalues -- -0.42442 -0.40828 -0.40370 -0.39667 -0.38720 Alpha occ. eigenvalues -- -0.36601 -0.36244 -0.36101 -0.35507 -0.34467 Alpha occ. eigenvalues -- -0.34030 -0.32943 -0.28366 -0.26075 -0.25922 Alpha occ. eigenvalues -- -0.25841 -0.24848 -0.21742 Alpha virt. eigenvalues -- -0.08004 -0.02181 -0.00718 -0.00674 0.03244 Alpha virt. eigenvalues -- 0.08889 0.09229 0.09946 0.10994 0.11300 Alpha virt. eigenvalues -- 0.13837 0.14151 0.15410 0.15987 0.16296 Alpha virt. eigenvalues -- 0.16670 0.17261 0.17899 0.18272 0.18904 Alpha virt. eigenvalues -- 0.19938 0.21607 0.23174 0.24119 0.25679 Alpha virt. eigenvalues -- 0.25818 0.27819 0.29274 0.30405 0.31202 Alpha virt. eigenvalues -- 0.32351 0.33341 0.34985 0.35815 0.38753 Alpha virt. eigenvalues -- 0.41949 0.43612 0.47488 0.48640 0.49771 Alpha virt. eigenvalues -- 0.50695 0.51901 0.52063 0.53294 0.53572 Alpha virt. eigenvalues -- 0.53759 0.54508 0.55340 0.55641 0.56815 Alpha virt. eigenvalues -- 0.57368 0.57535 0.58525 0.58621 0.59134 Alpha virt. eigenvalues -- 0.59402 0.59909 0.60416 0.60759 0.60954 Alpha virt. eigenvalues -- 0.62251 0.62585 0.63197 0.64671 0.65234 Alpha virt. eigenvalues -- 0.65793 0.66799 0.68900 0.69764 0.71654 Alpha virt. eigenvalues -- 0.73954 0.74170 0.75986 0.76980 0.78032 Alpha virt. eigenvalues -- 0.81617 0.82798 0.82998 0.83529 0.83980 Alpha virt. eigenvalues -- 0.84586 0.85323 0.85566 0.86086 0.86340 Alpha virt. eigenvalues -- 0.89337 0.90367 0.90606 0.92365 0.92988 Alpha virt. eigenvalues -- 0.93437 0.93771 0.95454 0.95716 0.96924 Alpha virt. eigenvalues -- 0.97895 1.00183 1.01031 1.02320 1.03660 Alpha virt. eigenvalues -- 1.03969 1.04712 1.05953 1.06913 1.11100 Alpha virt. eigenvalues -- 1.13503 1.14160 1.15131 1.15468 1.17725 Alpha virt. eigenvalues -- 1.19011 1.21678 1.23323 1.23964 1.25876 Alpha virt. eigenvalues -- 1.27102 1.28238 1.32748 1.34065 1.36555 Alpha virt. eigenvalues -- 1.37810 1.40062 1.41269 1.42858 1.43369 Alpha virt. eigenvalues -- 1.43536 1.44830 1.44957 1.46897 1.47994 Alpha virt. eigenvalues -- 1.48231 1.49490 1.50196 1.50442 1.50730 Alpha virt. eigenvalues -- 1.51714 1.53798 1.64276 1.68152 1.70966 Alpha virt. eigenvalues -- 1.72342 1.75263 1.76627 1.79030 1.79901 Alpha virt. eigenvalues -- 1.81911 1.82194 1.83798 1.85178 1.87869 Alpha virt. eigenvalues -- 1.89203 1.89811 1.90183 1.91015 1.94586 Alpha virt. eigenvalues -- 1.96559 1.96988 1.98264 1.98878 1.99558 Alpha virt. eigenvalues -- 2.00536 2.04524 2.05340 2.06109 2.06625 Alpha virt. eigenvalues -- 2.08300 2.09619 2.10089 2.13060 2.13333 Alpha virt. eigenvalues -- 2.13795 2.13869 2.14786 2.17940 2.19740 Alpha virt. eigenvalues -- 2.23511 2.24657 2.24918 2.28388 2.30233 Alpha virt. eigenvalues -- 2.30837 2.30920 2.33298 2.34705 2.35317 Alpha virt. eigenvalues -- 2.38179 2.39796 2.47124 2.50283 2.51910 Alpha virt. eigenvalues -- 2.54194 2.55690 2.58472 2.60122 2.62581 Alpha virt. eigenvalues -- 2.63135 2.65090 2.65452 2.66901 2.70392 Alpha virt. eigenvalues -- 2.72053 2.74207 2.74817 2.75224 2.77678 Alpha virt. eigenvalues -- 2.81011 2.85176 2.88525 2.94842 2.97568 Alpha virt. eigenvalues -- 2.98419 3.03799 3.14985 3.17375 3.27895 Alpha virt. eigenvalues -- 3.41387 3.43427 3.99034 4.03835 4.07445 Alpha virt. eigenvalues -- 4.08214 4.11078 4.11227 4.13318 4.15888 Alpha virt. eigenvalues -- 4.22628 4.30622 4.32254 4.32594 4.36240 Alpha virt. eigenvalues -- 4.37031 4.51558 4.59290 4.71434 4.78477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914712 0.234106 -0.042472 -0.005233 0.000329 -0.000001 2 O 0.234106 8.205044 0.286470 -0.060815 0.004128 0.000122 3 C -0.042472 0.286470 4.515838 0.461922 0.000715 -0.029792 4 C -0.005233 -0.060815 0.461922 5.132625 0.460167 -0.022268 5 C 0.000329 0.004128 0.000715 0.460167 5.067485 0.486225 6 C -0.000001 0.000122 -0.029792 -0.022268 0.486225 4.653437 7 C -0.000124 0.003021 -0.015829 -0.041281 -0.054416 0.532872 8 C 0.004105 -0.054820 0.518296 -0.060780 -0.047182 -0.022548 9 H -0.000219 0.000409 -0.039444 0.007303 0.000077 0.003195 10 H 0.000002 -0.000049 0.003900 -0.000057 0.006532 -0.035115 11 C -0.000000 -0.000000 0.000146 0.006444 -0.031716 0.410715 12 C 0.000000 -0.000000 0.000020 -0.000276 0.007691 -0.032178 13 C -0.000000 0.000000 -0.000001 0.000002 -0.000086 -0.008404 14 C -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000009 15 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000008 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000016 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000004 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 25 O -0.000000 0.000000 -0.000005 -0.000000 -0.000033 -0.004728 26 H -0.000000 0.000000 -0.000000 0.000003 -0.000174 0.004181 27 H 0.000000 -0.000000 -0.000007 0.000590 -0.009515 -0.048759 28 H -0.000007 -0.000050 0.002942 -0.038236 0.354341 -0.041605 29 H 0.006187 -0.007387 -0.042246 0.358188 -0.033698 0.002952 30 H 0.385839 -0.031623 0.002985 0.000225 0.000002 -0.000000 31 H 0.367357 -0.033439 -0.004210 0.004101 -0.000151 -0.000002 32 H 0.367400 -0.033417 -0.004272 0.004119 -0.000126 -0.000002 7 8 9 10 11 12 1 C -0.000124 0.004105 -0.000219 0.000002 -0.000000 0.000000 2 O 0.003021 -0.054820 0.000409 -0.000049 -0.000000 -0.000000 3 C -0.015829 0.518296 -0.039444 0.003900 0.000146 0.000020 4 C -0.041281 -0.060780 0.007303 -0.000057 0.006444 -0.000276 5 C -0.054416 -0.047182 0.000077 0.006532 -0.031716 0.007691 6 C 0.532872 -0.022548 0.003195 -0.035115 0.410715 -0.032178 7 C 5.081177 0.478460 -0.037795 0.330470 -0.059223 -0.014245 8 C 0.478460 5.055277 0.350219 -0.040238 0.007784 -0.000178 9 H -0.037795 0.350219 0.570615 -0.005143 -0.000144 -0.000002 10 H 0.330470 -0.040238 -0.005143 0.520756 -0.007931 0.000105 11 C -0.059223 0.007784 -0.000144 -0.007931 5.052668 0.491544 12 C -0.014245 -0.000178 -0.000002 0.000105 0.491544 5.336078 13 C 0.003137 0.000021 0.000003 -0.002695 -0.022454 0.328169 14 C -0.000068 0.000002 0.000000 0.000672 0.006927 -0.098173 15 C -0.000003 -0.000000 -0.000000 -0.000013 -0.000257 0.010398 16 C 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000131 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000019 18 C -0.000000 0.000000 -0.000000 0.000000 -0.000004 -0.000037 19 C 0.000003 0.000000 -0.000000 -0.000014 0.000616 -0.008311 20 H -0.000000 -0.000000 0.000000 -0.000001 0.000099 0.006982 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 22 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000002 24 H 0.000003 -0.000000 -0.000000 -0.000021 -0.000007 0.000896 25 O -0.018080 0.000992 0.000003 0.039186 0.002376 -0.098889 26 H 0.000121 0.000006 -0.000000 -0.000044 -0.022682 0.336709 27 H 0.005531 -0.000182 0.000003 -0.000069 0.351075 -0.038012 28 H 0.005766 0.000471 0.000016 -0.000154 -0.009425 0.000301 29 H 0.000525 0.004200 -0.000144 0.000012 -0.000133 0.000002 30 H 0.000003 -0.000122 -0.000028 -0.000000 -0.000000 0.000000 31 H 0.000002 0.000044 0.000028 -0.000000 -0.000000 -0.000000 32 H -0.000001 0.000044 0.000027 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000086 -0.000001 0.000000 0.000000 -0.000000 -0.000000 6 C -0.008404 0.000009 0.000008 -0.000000 -0.000000 0.000000 7 C 0.003137 -0.000068 -0.000003 0.000000 0.000000 -0.000000 8 C 0.000021 0.000002 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.002695 0.000672 -0.000013 -0.000000 0.000000 0.000000 11 C -0.022454 0.006927 -0.000257 0.000001 0.000000 -0.000004 12 C 0.328169 -0.098173 0.010398 -0.000131 -0.000019 -0.000037 13 C 4.595174 0.301118 -0.027394 0.005499 0.000279 0.004628 14 C 0.301118 4.986577 0.474739 -0.021749 -0.034995 -0.019087 15 C -0.027394 0.474739 5.023293 0.501415 -0.033564 -0.041125 16 C 0.005499 -0.021749 0.501415 4.911935 0.533553 -0.029225 17 C 0.000279 -0.034995 -0.033564 0.533553 4.870878 0.544915 18 C 0.004628 -0.019087 -0.041125 -0.029225 0.544915 4.887385 19 C -0.045279 0.515165 -0.068385 -0.040827 -0.037514 0.516897 20 H -0.009509 -0.040621 0.005864 0.000282 0.004529 -0.040394 21 H -0.000132 0.003455 0.000759 0.004387 -0.041498 0.361780 22 H 0.000007 0.000584 0.004326 -0.041423 0.362934 -0.041273 23 H -0.000126 0.003555 -0.039270 0.363444 -0.042094 0.004459 24 H -0.009219 -0.050264 0.357452 -0.042944 0.004646 0.000184 25 O 0.535383 -0.091205 0.001484 0.000925 -0.000010 -0.000060 26 H -0.037826 -0.003608 -0.000477 -0.000019 -0.000003 0.000429 27 H 0.004541 -0.000140 0.000002 -0.000000 0.000000 -0.000000 28 H 0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 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 0.000000 0.000000 2 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 C -0.000016 -0.000004 -0.000000 0.000000 0.000000 0.000001 7 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000003 8 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.000014 -0.000001 -0.000000 0.000000 -0.000000 -0.000021 11 C 0.000616 0.000099 -0.000000 -0.000000 -0.000000 -0.000007 12 C -0.008311 0.006982 0.000015 -0.000000 0.000002 0.000896 13 C -0.045279 -0.009509 -0.000132 0.000007 -0.000126 -0.009219 14 C 0.515165 -0.040621 0.003455 0.000584 0.003555 -0.050264 15 C -0.068385 0.005864 0.000759 0.004326 -0.039270 0.357452 16 C -0.040827 0.000282 0.004387 -0.041423 0.363444 -0.042944 17 C -0.037514 0.004529 -0.041498 0.362934 -0.042094 0.004646 18 C 0.516897 -0.040394 0.361780 -0.041273 0.004459 0.000184 19 C 5.017763 0.352356 -0.037664 0.004714 0.000685 0.006111 20 H 0.352356 0.566313 -0.005134 -0.000163 0.000015 -0.000141 21 H -0.037664 -0.005134 0.565546 -0.005099 -0.000165 0.000016 22 H 0.004714 -0.000163 -0.005099 0.565899 -0.005063 -0.000152 23 H 0.000685 0.000015 -0.000165 -0.005063 0.566590 -0.004976 24 H 0.006111 -0.000141 0.000016 -0.000152 -0.004976 0.568770 25 O 0.002958 -0.000024 0.000000 0.000000 0.000001 0.016243 26 H 0.003509 0.002423 -0.000006 -0.000000 0.000000 -0.000047 27 H -0.000001 0.000026 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 -0.000007 0.006187 0.385839 2 O 0.000000 0.000000 -0.000000 -0.000050 -0.007387 -0.031623 3 C -0.000005 -0.000000 -0.000007 0.002942 -0.042246 0.002985 4 C -0.000000 0.000003 0.000590 -0.038236 0.358188 0.000225 5 C -0.000033 -0.000174 -0.009515 0.354341 -0.033698 0.000002 6 C -0.004728 0.004181 -0.048759 -0.041605 0.002952 -0.000000 7 C -0.018080 0.000121 0.005531 0.005766 0.000525 0.000003 8 C 0.000992 0.000006 -0.000182 0.000471 0.004200 -0.000122 9 H 0.000003 -0.000000 0.000003 0.000016 -0.000144 -0.000028 10 H 0.039186 -0.000044 -0.000069 -0.000154 0.000012 -0.000000 11 C 0.002376 -0.022682 0.351075 -0.009425 -0.000133 -0.000000 12 C -0.098889 0.336709 -0.038012 0.000301 0.000002 0.000000 13 C 0.535383 -0.037826 0.004541 0.000003 -0.000000 -0.000000 14 C -0.091205 -0.003608 -0.000140 0.000000 0.000000 -0.000000 15 C 0.001484 -0.000477 0.000002 0.000000 -0.000000 -0.000000 16 C 0.000925 -0.000019 -0.000000 -0.000000 0.000000 0.000000 17 C -0.000010 -0.000003 0.000000 0.000000 0.000000 0.000000 18 C -0.000060 0.000429 -0.000000 0.000000 -0.000000 0.000000 19 C 0.002958 0.003509 -0.000001 -0.000000 0.000000 -0.000000 20 H -0.000024 0.002423 0.000026 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000006 0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H 0.016243 -0.000047 0.000000 -0.000000 -0.000000 -0.000000 25 O 8.135042 0.003238 0.000012 0.000000 0.000000 0.000000 26 H 0.003238 0.572903 -0.010519 -0.000031 -0.000000 -0.000000 27 H 0.000012 -0.010519 0.578230 0.008643 -0.000019 -0.000000 28 H 0.000000 -0.000031 0.008643 0.562749 -0.005112 -0.000000 29 H 0.000000 -0.000000 -0.000019 -0.005112 0.550475 -0.000092 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000092 0.517007 31 H -0.000000 0.000000 0.000000 0.000003 0.001571 -0.029321 32 H -0.000000 -0.000000 0.000000 0.000002 0.001537 -0.029426 31 32 1 C 0.367357 0.367400 2 O -0.033439 -0.033417 3 C -0.004210 -0.004272 4 C 0.004101 0.004119 5 C -0.000151 -0.000126 6 C -0.000002 -0.000002 7 C 0.000002 -0.000001 8 C 0.000044 0.000044 9 H 0.000028 0.000027 10 H -0.000000 -0.000000 11 C -0.000000 0.000000 12 C -0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C -0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 C -0.000000 0.000000 19 C -0.000000 0.000000 20 H -0.000000 0.000000 21 H 0.000000 -0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H -0.000000 0.000000 25 O -0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 0.000000 28 H 0.000003 0.000002 29 H 0.001571 0.001537 30 H -0.029321 -0.029426 31 H 0.565701 -0.043597 32 H -0.043597 0.565872 Mulliken charges: 1 1 C -0.231982 2 O -0.511700 3 C 0.385044 4 C -0.206744 5 C -0.210594 6 C 0.151704 7 C -0.200027 8 C -0.193869 9 H 0.151024 10 H 0.189910 11 C -0.176419 12 C -0.228458 13 C 0.385160 14 C 0.067108 15 C -0.169252 16 C -0.145123 17 C -0.132039 18 C -0.149471 19 C -0.182764 20 H 0.157102 21 H 0.153739 22 H 0.154710 23 H 0.152944 24 H 0.153450 25 O -0.524808 26 H 0.151916 27 H 0.158570 28 H 0.159383 29 H 0.163183 30 H 0.184549 31 H 0.171913 32 H 0.171841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296322 2 O -0.511700 3 C 0.385044 4 C -0.043561 5 C -0.051211 6 C 0.151704 7 C -0.010117 8 C -0.042845 11 C -0.017849 12 C -0.076541 13 C 0.385160 14 C 0.067108 15 C -0.015802 16 C 0.007820 17 C 0.022671 18 C 0.004267 19 C -0.025663 25 O -0.524808 Electronic spatial extent (au): = 7844.5117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0061 Y= 4.0993 Z= 0.3443 Tot= 4.5768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1328 YY= -96.3723 ZZ= -107.5646 XY= 4.5486 XZ= -0.7225 YZ= 0.7512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.2238 YY= -9.0157 ZZ= -20.2080 XY= 4.5486 XZ= -0.7225 YZ= 0.7512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.9661 YYY= 6.5833 ZZZ= 1.4410 XYY= -2.3865 XXY= 27.5678 XXZ= 20.7519 XZZ= 12.2540 YZZ= -2.7906 YYZ= -1.7598 XYZ= -10.6586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7073.2559 YYYY= -762.2664 ZZZZ= -184.3057 XXXY= 155.6445 XXXZ= -14.1182 YYYX= 4.1911 YYYZ= 1.1731 ZZZX= 16.6561 ZZZY= 3.2412 XXYY= -1628.8005 XXZZ= -1685.5905 YYZZ= -171.8629 XXYZ= 54.5697 YYXZ= -1.7512 ZZXY= -10.7363 N-N= 1.126063801117D+03 E-N=-4.038574959519D+03 KE= 7.612553982486D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C16H14O2\BESSELMAN\30-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conn ectivity\\C16H14O2 cis aldol condensation product\\0,1\C,0.115490071,- 0.1935503208,-0.3989758271\O,-0.0133784166,-0.1230036696,1.0221831655\ C,1.1127204856,-0.0416422729,1.7732994516\C,2.4172300676,-0.0229754782 ,1.2573103525\C,3.4929574196,0.0656026486,2.1339625858\C,3.325569381,0 .1339149387,3.5347200182\C,1.9978720958,0.1202527244,4.0275704449\C,0. 9188394053,0.0325944022,3.1649922697\H,-0.0981693382,0.0250879441,3.54 57766327\H,1.8377309474,0.1904079461,5.0952035695\C,4.5451168674,0.207 6327666,4.3279852167\C,4.8680414391,0.1983782973,5.6541087732\C,4.0366 32829,0.1528510673,6.8646689114\C,4.7408221509,-0.0844398628,8.1748103 63\C,4.0791244523,0.2976104775,9.354224898\C,4.6661949815,0.0898230618 ,10.599363408\C,5.9205494167,-0.5227811335,10.6876114503\C,6.580791004 5,-0.9239240356,9.5242822835\C,5.9988545646,-0.7016490367,8.2753744109 \H,6.519491606,-1.0375941643,7.3845895158\H,7.5491808722,-1.412144248, 9.5873794094\H,6.378705533,-0.6893269682,11.6586381973\H,4.1479500318, 0.4023526225,11.5017170294\H,3.1020877866,0.762428602,9.2729356648\O,2 .8110468906,0.3260281252,6.8779437999\H,5.934426951,0.2458130831,5.849 5519001\H,5.4266495458,0.2571425388,3.6879872676\H,4.4984698915,0.0769 220297,1.7206793053\H,2.5996303925,-0.0755177867,0.1906434685\H,-0.902 6120944,-0.2498100393,-0.7855465391\H,0.6096549522,0.6999811607,-0.797 0072279\H,0.672403285,-1.0872204427,-0.7026888789\\Version=ES64L-G16Re vC.01\State=1-A\HF=-768.5642798\RMSD=3.775e-09\RMSF=7.188e-06\Dipole=1 .0509272,-0.2940599,-1.4323004\Quadrupole=-3.7922896,-14.7704443,18.56 2734,-1.6994135,9.5844446,-0.2973287\PG=C01 [X(C16H14O2)]\\@ The archive entry for this job was punched. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 4 hours 0 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 20 minutes 36.4 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 06:00:54 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" --------------------------------------- C16H14O2 cis aldol condensation product --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.115490071,-0.1935503208,-0.3989758271 O,0,-0.0133784166,-0.1230036696,1.0221831655 C,0,1.1127204856,-0.0416422729,1.7732994516 C,0,2.4172300676,-0.0229754782,1.2573103525 C,0,3.4929574196,0.0656026486,2.1339625858 C,0,3.325569381,0.1339149387,3.5347200182 C,0,1.9978720958,0.1202527244,4.0275704449 C,0,0.9188394053,0.0325944022,3.1649922697 H,0,-0.0981693382,0.0250879441,3.5457766327 H,0,1.8377309474,0.1904079461,5.0952035695 C,0,4.5451168674,0.2076327666,4.3279852167 C,0,4.8680414391,0.1983782973,5.6541087732 C,0,4.036632829,0.1528510673,6.8646689114 C,0,4.7408221509,-0.0844398628,8.174810363 C,0,4.0791244523,0.2976104775,9.354224898 C,0,4.6661949815,0.0898230618,10.599363408 C,0,5.9205494167,-0.5227811335,10.6876114503 C,0,6.5807910045,-0.9239240356,9.5242822835 C,0,5.9988545646,-0.7016490367,8.2753744109 H,0,6.519491606,-1.0375941643,7.3845895158 H,0,7.5491808722,-1.412144248,9.5873794094 H,0,6.378705533,-0.6893269682,11.6586381973 H,0,4.1479500318,0.4023526225,11.5017170294 H,0,3.1020877866,0.762428602,9.2729356648 O,0,2.8110468906,0.3260281252,6.8779437999 H,0,5.934426951,0.2458130831,5.8495519001 H,0,5.4266495458,0.2571425388,3.6879872676 H,0,4.4984698915,0.0769220297,1.7206793053 H,0,2.5996303925,-0.0755177867,0.1906434685 H,0,-0.9026120944,-0.2498100393,-0.7855465391 H,0,0.6096549522,0.6999811607,-0.7970072279 H,0,0.672403285,-1.0872204427,-0.7026888789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4287 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3561 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4071 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4163 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4567 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3842 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.086 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3649 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4693 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0852 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5062 calculate D2E/DX2 analytically ! ! R22 R(13,25) 1.2378 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4053 calculate D2E/DX2 analytically ! ! R24 R(14,19) 1.4049 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3922 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.085 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3987 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0865 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3965 calculate D2E/DX2 analytically ! ! R30 R(17,22) 1.0865 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.3956 calculate D2E/DX2 analytically ! ! R32 R(18,21) 1.0863 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7211 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.2036 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.2085 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5301 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.5197 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.5767 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.6215 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.6961 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.8857 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.4177 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.2288 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.1974 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.5738 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.4564 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.457 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 119.0858 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.1139 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 116.3151 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 126.5707 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9661 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.7869 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.2439 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.8149 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.39 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.7942 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 136.6201 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 111.068 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 112.2884 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 131.8235 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 114.0278 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 114.1437 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 117.1932 calculate D2E/DX2 analytically ! ! A33 A(12,13,25) 124.386 calculate D2E/DX2 analytically ! ! A34 A(14,13,25) 118.3992 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 117.843 calculate D2E/DX2 analytically ! ! A36 A(13,14,19) 123.376 calculate D2E/DX2 analytically ! ! A37 A(15,14,19) 118.7512 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 120.7629 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 118.5283 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 120.7082 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 119.9969 calculate D2E/DX2 analytically ! ! A42 A(15,16,23) 119.9151 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 120.0879 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.8172 calculate D2E/DX2 analytically ! ! A45 A(16,17,22) 120.1099 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 120.0726 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 120.1702 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 120.1436 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 119.6861 calculate D2E/DX2 analytically ! ! A50 A(14,19,18) 120.4911 calculate D2E/DX2 analytically ! ! A51 A(14,19,20) 120.4581 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 119.0287 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.902 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.1046 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.3106 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.106 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.6544 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.8974 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -0.0568 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.1447 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) -179.8094 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9322 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.2708 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.1583 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.5031 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.2062 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 179.8688 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.8389 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -0.1763 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.5241 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 179.2999 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) 179.8154 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) -0.3606 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.5045 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -178.8505 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.299 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 1.346 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -174.699 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,27) 3.3331 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 5.1059 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,27) -176.862 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) -0.1775 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.8308 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 179.1681 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) -0.4852 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -2.6026 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,26) 178.2788 calculate D2E/DX2 analytically ! ! D36 D(27,11,12,13) 179.3821 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,26) 0.2634 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 169.6511 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,25) -12.0689 calculate D2E/DX2 analytically ! ! D40 D(26,12,13,14) -11.2311 calculate D2E/DX2 analytically ! ! D41 D(26,12,13,25) 167.0489 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 159.3717 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,19) -22.6425 calculate D2E/DX2 analytically ! ! D44 D(25,13,14,15) -19.0148 calculate D2E/DX2 analytically ! ! D45 D(25,13,14,19) 158.9711 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 179.1289 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,24) -1.1442 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 1.0474 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,24) -179.2258 calculate D2E/DX2 analytically ! ! D50 D(13,14,19,18) -178.2764 calculate D2E/DX2 analytically ! ! D51 D(13,14,19,20) -0.0031 calculate D2E/DX2 analytically ! ! D52 D(15,14,19,18) -0.3078 calculate D2E/DX2 analytically ! ! D53 D(15,14,19,20) 177.9655 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) -0.913 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,23) 179.2027 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) 179.3661 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,23) -0.5182 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.0264 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,22) -179.7631 calculate D2E/DX2 analytically ! ! D60 D(23,16,17,18) 179.9105 calculate D2E/DX2 analytically ! ! D61 D(23,16,17,22) 0.121 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) 0.7077 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,21) -179.1836 calculate D2E/DX2 analytically ! ! D64 D(22,17,18,19) -179.5028 calculate D2E/DX2 analytically ! ! D65 D(22,17,18,21) 0.606 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,14) -0.5636 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -178.8614 calculate D2E/DX2 analytically ! ! D68 D(21,18,19,14) 179.3281 calculate D2E/DX2 analytically ! ! D69 D(21,18,19,20) 1.0303 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 0.115490 -0.193550 -0.398976 2 8 0 -0.013378 -0.123004 1.022183 3 6 0 1.112720 -0.041642 1.773299 4 6 0 2.417230 -0.022975 1.257310 5 6 0 3.492957 0.065603 2.133963 6 6 0 3.325569 0.133915 3.534720 7 6 0 1.997872 0.120253 4.027570 8 6 0 0.918839 0.032594 3.164992 9 1 0 -0.098169 0.025088 3.545777 10 1 0 1.837731 0.190408 5.095204 11 6 0 4.545117 0.207633 4.327985 12 6 0 4.868041 0.198378 5.654109 13 6 0 4.036633 0.152851 6.864669 14 6 0 4.740822 -0.084440 8.174810 15 6 0 4.079124 0.297610 9.354225 16 6 0 4.666195 0.089823 10.599363 17 6 0 5.920549 -0.522781 10.687611 18 6 0 6.580791 -0.923924 9.524282 19 6 0 5.998855 -0.701649 8.275374 20 1 0 6.519492 -1.037594 7.384590 21 1 0 7.549181 -1.412144 9.587379 22 1 0 6.378706 -0.689327 11.658638 23 1 0 4.147950 0.402353 11.501717 24 1 0 3.102088 0.762429 9.272936 25 8 0 2.811047 0.326028 6.877944 26 1 0 5.934427 0.245813 5.849552 27 1 0 5.426650 0.257143 3.687987 28 1 0 4.498470 0.076922 1.720679 29 1 0 2.599630 -0.075518 0.190643 30 1 0 -0.902612 -0.249810 -0.785547 31 1 0 0.609655 0.699981 -0.797007 32 1 0 0.672403 -1.087220 -0.702689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428733 0.000000 3 C 2.395063 1.356058 0.000000 4 C 2.840843 2.444002 1.402975 0.000000 5 C 4.229684 3.683207 2.409794 1.390523 0.000000 6 C 5.087810 4.186576 2.833747 2.456886 1.412376 7 C 4.820389 3.624452 2.427229 2.805480 2.413300 8 C 3.660380 2.341980 1.407093 2.426420 2.773120 9 H 3.956580 2.529357 2.147646 3.400974 3.858893 10 H 5.770576 4.484900 3.408010 3.887258 3.394746 11 C 6.490509 5.640703 4.286012 3.743010 2.437406 12 C 7.705854 6.736934 5.405620 5.038582 3.781523 13 C 8.261712 7.114304 5.874448 5.839165 4.762644 14 C 9.742454 8.588596 7.358281 7.297579 6.170212 15 C 10.539287 9.292385 8.147704 8.271922 7.247731 16 C 11.905994 10.661430 9.515454 9.609606 8.546349 17 C 12.518767 11.348649 10.139609 10.072419 8.910909 18 C 11.866112 10.789357 9.526592 9.299988 8.070360 19 C 10.493641 9.438780 8.160079 7.908341 6.677210 20 H 10.114719 9.164883 7.855678 7.443222 6.160035 21 H 12.508878 11.498555 10.215975 9.882143 8.613368 22 H 13.596313 12.422304 11.219181 11.150109 9.980827 23 H 12.579441 11.287749 10.200581 10.398277 9.396661 24 H 10.167573 8.863692 7.800555 8.083077 7.183542 25 O 7.777503 6.516820 5.392299 5.645212 4.799811 26 H 8.549688 7.669153 6.320389 5.790648 4.449590 27 H 6.716756 6.070002 4.729195 3.878564 2.488141 28 H 4.876126 4.569972 3.388233 2.134537 1.087192 29 H 2.555883 2.742540 2.171831 1.083425 2.143464 30 H 1.090474 2.018589 3.263831 3.904622 5.286213 31 H 1.095914 2.091633 2.722050 2.830232 4.160103 32 H 1.095920 2.091696 2.723533 2.831719 4.163066 6 7 8 9 10 6 C 0.000000 7 C 1.416287 0.000000 8 C 2.437071 1.384210 0.000000 9 H 3.425486 2.152805 1.085983 0.000000 10 H 2.156841 1.081854 2.143591 2.485109 0.000000 11 C 1.456709 2.566387 3.812228 4.712248 2.814047 12 C 2.622057 3.299940 4.671122 5.397994 3.081432 13 C 3.405074 3.493814 4.839701 5.303580 2.822692 14 C 4.856033 4.976472 6.302343 6.697446 4.241162 15 C 5.870373 5.721566 6.954440 7.159757 4.814000 16 C 7.190856 7.092907 8.325612 8.512135 6.189192 17 C 7.637344 7.756097 9.050710 9.355797 6.960824 18 C 6.898576 7.232378 8.568150 9.013971 6.584458 19 C 5.506217 5.892981 7.243043 7.750545 5.312645 20 H 5.137613 5.749368 7.093491 7.723938 5.354266 21 H 7.540814 8.004795 9.343220 9.851323 7.441000 22 H 8.717650 8.836307 10.122911 10.405711 8.029512 23 H 8.013826 7.782370 8.947897 9.026009 6.813622 24 H 5.776858 5.398661 6.527343 6.601944 4.402187 25 O 3.388036 2.971233 4.177626 4.433671 2.035657 26 H 3.489571 4.339567 5.692841 6.461294 4.165937 27 H 2.110264 3.448271 4.543600 5.531518 3.855522 28 H 2.160946 3.402442 3.860280 4.945984 4.298817 29 H 3.428367 3.888759 3.418113 4.306410 4.970505 30 H 6.057183 5.631683 4.359380 4.413962 6.502807 31 H 5.143975 5.053690 4.029695 4.451547 6.040363 32 H 5.146464 5.058677 4.034064 4.458752 6.050279 11 12 13 14 15 11 C 0.000000 12 C 1.364906 0.000000 13 C 2.587725 1.469275 0.000000 14 C 3.862858 2.539706 1.506207 0.000000 15 C 5.048597 3.784587 2.494123 1.405285 0.000000 16 C 6.273653 4.950563 3.787910 2.431953 1.392192 17 C 6.547531 5.192687 4.315149 2.810350 2.416983 18 C 5.694374 4.378506 3.834805 2.431315 2.789158 19 C 4.303723 2.993296 2.563313 1.404886 2.418223 20 H 3.845982 2.692486 2.802154 2.167168 3.408464 21 H 6.269713 5.025227 4.711725 3.412481 3.875424 22 H 7.609537 6.254958 5.401547 3.896871 3.401829 23 H 7.187356 5.895308 4.645090 3.414202 2.151146 24 H 5.180991 4.066037 2.654187 2.146745 1.085018 25 O 3.085985 2.396934 1.237832 2.361012 2.782229 26 H 2.060778 1.085185 2.154235 2.634499 3.965799 27 H 1.090481 2.044781 3.469053 4.551771 5.824406 28 H 2.610997 3.952620 5.165238 6.460695 7.648240 29 H 4.580686 5.922006 6.830794 8.266299 9.289744 30 H 7.485667 8.658549 9.115047 10.590736 11.310718 31 H 6.480418 7.746119 8.410993 9.908348 10.735299 32 H 6.479370 7.724314 8.373812 9.816700 10.708175 16 17 18 19 20 16 C 0.000000 17 C 1.398741 0.000000 18 C 2.418504 1.396485 0.000000 19 C 2.793445 2.420127 1.395646 0.000000 20 H 3.878215 3.396133 2.143587 1.085090 0.000000 21 H 3.404648 2.157294 1.086333 2.151667 2.460250 22 H 2.159127 1.086525 2.156699 3.404543 4.290525 23 H 1.086506 2.158877 3.404111 3.879943 4.964715 24 H 2.158296 3.405407 3.874059 3.395572 4.299370 25 O 4.164893 4.990296 4.772469 3.629194 3.983556 26 H 4.918684 4.898750 3.910206 2.605082 2.084652 27 H 6.955099 7.060238 6.065418 4.721316 4.066388 28 H 8.880278 9.098782 8.138426 6.769147 6.116090 29 H 10.613175 11.018842 10.182644 8.792590 8.248864 30 H 12.678452 13.351532 12.757285 11.398890 11.066135 31 H 12.112187 12.712089 12.034141 10.645006 10.241282 32 H 12.044592 12.553907 11.812140 10.446309 9.979728 21 22 23 24 25 21 H 0.000000 22 H 2.486482 0.000000 23 H 4.304121 2.488505 0.000000 24 H 4.960270 4.305275 2.488162 0.000000 25 O 5.728193 6.050965 4.813773 2.451762 0.000000 26 H 4.396317 5.900623 5.929838 4.473097 3.289305 27 H 6.488026 8.082914 7.918998 6.070465 4.125766 28 H 8.567913 10.143247 9.792725 7.710796 5.432019 29 H 10.704357 12.090206 11.426550 9.134695 6.702680 30 H 13.430615 14.424580 13.300765 10.873606 8.535335 31 H 12.667027 13.796928 12.801044 10.374000 7.993175 32 H 12.380677 13.620669 12.776767 10.432529 8.002316 26 27 28 29 30 26 H 0.000000 27 H 2.220434 0.000000 28 H 4.374710 2.182727 0.000000 29 H 6.576273 4.509336 2.443325 0.000000 30 H 9.540193 7.767178 5.963188 3.639921 0.000000 31 H 8.528553 6.596569 4.674380 2.353052 1.785829 32 H 8.508686 6.609705 4.676187 2.352826 1.785720 31 32 31 H 0.000000 32 H 1.790788 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.521013 -0.273637 0.324044 2 8 0 5.316512 -1.041907 0.309423 3 6 0 4.137277 -0.397631 0.127192 4 6 0 4.003066 0.987730 -0.049158 5 6 0 2.735207 1.529584 -0.229391 6 6 0 1.566346 0.736807 -0.238170 7 6 0 1.731829 -0.659069 -0.064928 8 6 0 2.988688 -1.210348 0.115163 9 1 0 3.112613 -2.281394 0.245021 10 1 0 0.856203 -1.294082 -0.086027 11 6 0 0.306869 1.445323 -0.421808 12 6 0 -1.020658 1.128328 -0.409358 13 6 0 -1.720670 -0.152043 -0.237886 14 6 0 -3.213042 -0.099645 -0.041063 15 6 0 -3.952302 -1.263208 -0.313899 16 6 0 -5.332789 -1.287986 -0.135463 17 6 0 -5.997154 -0.151994 0.338474 18 6 0 -5.272007 1.005078 0.630908 19 6 0 -3.890154 1.034504 0.437406 20 1 0 -3.342451 1.937004 0.688275 21 1 0 -5.780801 1.886070 1.011829 22 1 0 -7.073990 -0.170530 0.482066 23 1 0 -5.892441 -2.191045 -0.362992 24 1 0 -3.423944 -2.140973 -0.671152 25 8 0 -1.170341 -1.260175 -0.275417 26 1 0 -1.678959 1.976414 -0.567518 27 1 0 0.476341 2.509950 -0.586115 28 1 0 2.645533 2.604836 -0.362725 29 1 0 4.868122 1.640023 -0.047966 30 1 0 7.327229 -0.991125 0.480124 31 1 0 6.671809 0.245216 -0.629413 32 1 0 6.516261 0.455535 1.142167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7422087 0.1385817 0.1300612 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.0638011169 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556533/Gau-17012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 19385292. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 687. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 2184 759. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2535 1012. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -768.564279754 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 298 NBasis= 298 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 298 NOA= 63 NOB= 63 NVA= 235 NVB= 235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.50D-14 1.01D-09 XBig12= 5.76D+02 1.84D+01. AX will form 48 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.50D-14 1.01D-09 XBig12= 5.55D+01 1.50D+00. 96 vectors produced by pass 2 Test12= 1.50D-14 1.01D-09 XBig12= 5.18D-01 7.56D-02. 96 vectors produced by pass 3 Test12= 1.50D-14 1.01D-09 XBig12= 1.58D-03 4.03D-03. 96 vectors produced by pass 4 Test12= 1.50D-14 1.01D-09 XBig12= 2.16D-06 1.13D-04. 71 vectors produced by pass 5 Test12= 1.50D-14 1.01D-09 XBig12= 1.84D-09 3.36D-06. 9 vectors produced by pass 6 Test12= 1.50D-14 1.01D-09 XBig12= 1.42D-12 1.01D-07. 2 vectors produced by pass 7 Test12= 1.50D-14 1.01D-09 XBig12= 1.17D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 562 with 99 vectors. Isotropic polarizability for W= 0.000000 264.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18947 -19.13380 -10.27585 -10.26108 -10.23968 Alpha occ. eigenvalues -- -10.21661 -10.20284 -10.20232 -10.20163 -10.20040 Alpha occ. eigenvalues -- -10.19921 -10.19633 -10.19609 -10.19552 -10.19488 Alpha occ. eigenvalues -- -10.19247 -10.19189 -10.19107 -1.07388 -1.02980 Alpha occ. eigenvalues -- -0.86249 -0.85996 -0.80121 -0.76886 -0.75672 Alpha occ. eigenvalues -- -0.75076 -0.74296 -0.70589 -0.65612 -0.62004 Alpha occ. eigenvalues -- -0.61477 -0.60499 -0.58106 -0.54211 -0.53473 Alpha occ. eigenvalues -- -0.51724 -0.49512 -0.48111 -0.47161 -0.46300 Alpha occ. eigenvalues -- -0.45531 -0.44766 -0.44364 -0.42664 -0.42583 Alpha occ. eigenvalues -- -0.42442 -0.40828 -0.40370 -0.39667 -0.38720 Alpha occ. eigenvalues -- -0.36601 -0.36244 -0.36101 -0.35507 -0.34467 Alpha occ. eigenvalues -- -0.34030 -0.32943 -0.28366 -0.26075 -0.25922 Alpha occ. eigenvalues -- -0.25841 -0.24848 -0.21742 Alpha virt. eigenvalues -- -0.08004 -0.02181 -0.00718 -0.00674 0.03244 Alpha virt. eigenvalues -- 0.08889 0.09229 0.09946 0.10994 0.11300 Alpha virt. eigenvalues -- 0.13837 0.14151 0.15410 0.15987 0.16296 Alpha virt. eigenvalues -- 0.16670 0.17261 0.17899 0.18272 0.18904 Alpha virt. eigenvalues -- 0.19938 0.21607 0.23174 0.24119 0.25679 Alpha virt. eigenvalues -- 0.25818 0.27819 0.29274 0.30405 0.31202 Alpha virt. eigenvalues -- 0.32351 0.33341 0.34985 0.35815 0.38753 Alpha virt. eigenvalues -- 0.41949 0.43612 0.47488 0.48640 0.49771 Alpha virt. eigenvalues -- 0.50695 0.51901 0.52063 0.53294 0.53572 Alpha virt. eigenvalues -- 0.53759 0.54508 0.55340 0.55641 0.56815 Alpha virt. eigenvalues -- 0.57368 0.57535 0.58525 0.58621 0.59134 Alpha virt. eigenvalues -- 0.59402 0.59909 0.60416 0.60759 0.60954 Alpha virt. eigenvalues -- 0.62251 0.62585 0.63197 0.64671 0.65234 Alpha virt. eigenvalues -- 0.65793 0.66799 0.68900 0.69764 0.71654 Alpha virt. eigenvalues -- 0.73954 0.74170 0.75986 0.76980 0.78032 Alpha virt. eigenvalues -- 0.81617 0.82798 0.82998 0.83529 0.83980 Alpha virt. eigenvalues -- 0.84586 0.85323 0.85566 0.86086 0.86340 Alpha virt. eigenvalues -- 0.89337 0.90367 0.90606 0.92365 0.92988 Alpha virt. eigenvalues -- 0.93437 0.93771 0.95454 0.95716 0.96924 Alpha virt. eigenvalues -- 0.97895 1.00183 1.01031 1.02320 1.03660 Alpha virt. eigenvalues -- 1.03969 1.04712 1.05953 1.06913 1.11100 Alpha virt. eigenvalues -- 1.13503 1.14160 1.15131 1.15468 1.17725 Alpha virt. eigenvalues -- 1.19011 1.21678 1.23323 1.23964 1.25876 Alpha virt. eigenvalues -- 1.27102 1.28238 1.32748 1.34065 1.36555 Alpha virt. eigenvalues -- 1.37810 1.40062 1.41269 1.42858 1.43369 Alpha virt. eigenvalues -- 1.43536 1.44830 1.44957 1.46897 1.47994 Alpha virt. eigenvalues -- 1.48231 1.49490 1.50196 1.50442 1.50730 Alpha virt. eigenvalues -- 1.51714 1.53798 1.64276 1.68152 1.70966 Alpha virt. eigenvalues -- 1.72342 1.75263 1.76627 1.79030 1.79901 Alpha virt. eigenvalues -- 1.81911 1.82194 1.83798 1.85178 1.87869 Alpha virt. eigenvalues -- 1.89203 1.89811 1.90183 1.91015 1.94586 Alpha virt. eigenvalues -- 1.96559 1.96988 1.98264 1.98878 1.99558 Alpha virt. eigenvalues -- 2.00536 2.04524 2.05340 2.06109 2.06625 Alpha virt. eigenvalues -- 2.08300 2.09619 2.10089 2.13060 2.13333 Alpha virt. eigenvalues -- 2.13795 2.13869 2.14786 2.17940 2.19740 Alpha virt. eigenvalues -- 2.23511 2.24657 2.24918 2.28388 2.30233 Alpha virt. eigenvalues -- 2.30837 2.30920 2.33298 2.34705 2.35317 Alpha virt. eigenvalues -- 2.38179 2.39796 2.47124 2.50283 2.51910 Alpha virt. eigenvalues -- 2.54194 2.55690 2.58472 2.60122 2.62581 Alpha virt. eigenvalues -- 2.63135 2.65090 2.65452 2.66901 2.70392 Alpha virt. eigenvalues -- 2.72053 2.74207 2.74817 2.75224 2.77678 Alpha virt. eigenvalues -- 2.81011 2.85176 2.88525 2.94842 2.97568 Alpha virt. eigenvalues -- 2.98419 3.03799 3.14985 3.17375 3.27895 Alpha virt. eigenvalues -- 3.41387 3.43427 3.99034 4.03835 4.07445 Alpha virt. eigenvalues -- 4.08214 4.11078 4.11227 4.13318 4.15888 Alpha virt. eigenvalues -- 4.22628 4.30622 4.32254 4.32594 4.36240 Alpha virt. eigenvalues -- 4.37031 4.51558 4.59290 4.71434 4.78477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914712 0.234106 -0.042472 -0.005233 0.000329 -0.000001 2 O 0.234106 8.205044 0.286470 -0.060815 0.004128 0.000122 3 C -0.042472 0.286470 4.515838 0.461922 0.000715 -0.029792 4 C -0.005233 -0.060815 0.461922 5.132625 0.460167 -0.022268 5 C 0.000329 0.004128 0.000715 0.460167 5.067484 0.486225 6 C -0.000001 0.000122 -0.029792 -0.022268 0.486225 4.653437 7 C -0.000124 0.003021 -0.015829 -0.041281 -0.054416 0.532872 8 C 0.004105 -0.054820 0.518296 -0.060780 -0.047182 -0.022548 9 H -0.000219 0.000409 -0.039444 0.007303 0.000077 0.003195 10 H 0.000002 -0.000049 0.003900 -0.000057 0.006532 -0.035115 11 C -0.000000 -0.000000 0.000146 0.006444 -0.031716 0.410715 12 C 0.000000 -0.000000 0.000020 -0.000276 0.007691 -0.032178 13 C -0.000000 0.000000 -0.000001 0.000002 -0.000086 -0.008404 14 C -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000009 15 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000008 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000016 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000004 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 25 O -0.000000 0.000000 -0.000005 -0.000000 -0.000033 -0.004728 26 H -0.000000 0.000000 -0.000000 0.000003 -0.000174 0.004181 27 H 0.000000 -0.000000 -0.000007 0.000590 -0.009515 -0.048759 28 H -0.000007 -0.000050 0.002942 -0.038236 0.354341 -0.041605 29 H 0.006187 -0.007387 -0.042246 0.358188 -0.033698 0.002952 30 H 0.385839 -0.031623 0.002985 0.000225 0.000002 -0.000000 31 H 0.367357 -0.033439 -0.004210 0.004101 -0.000151 -0.000002 32 H 0.367400 -0.033417 -0.004272 0.004119 -0.000126 -0.000002 7 8 9 10 11 12 1 C -0.000124 0.004105 -0.000219 0.000002 -0.000000 0.000000 2 O 0.003021 -0.054820 0.000409 -0.000049 -0.000000 -0.000000 3 C -0.015829 0.518296 -0.039444 0.003900 0.000146 0.000020 4 C -0.041281 -0.060780 0.007303 -0.000057 0.006444 -0.000276 5 C -0.054416 -0.047182 0.000077 0.006532 -0.031716 0.007691 6 C 0.532872 -0.022548 0.003195 -0.035115 0.410715 -0.032178 7 C 5.081177 0.478460 -0.037795 0.330470 -0.059223 -0.014245 8 C 0.478460 5.055277 0.350219 -0.040238 0.007784 -0.000178 9 H -0.037795 0.350219 0.570615 -0.005143 -0.000144 -0.000002 10 H 0.330470 -0.040238 -0.005143 0.520756 -0.007931 0.000105 11 C -0.059223 0.007784 -0.000144 -0.007931 5.052668 0.491544 12 C -0.014245 -0.000178 -0.000002 0.000105 0.491544 5.336078 13 C 0.003137 0.000021 0.000003 -0.002695 -0.022454 0.328169 14 C -0.000068 0.000002 0.000000 0.000672 0.006927 -0.098173 15 C -0.000003 -0.000000 -0.000000 -0.000013 -0.000257 0.010398 16 C 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000131 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000019 18 C -0.000000 0.000000 -0.000000 0.000000 -0.000004 -0.000037 19 C 0.000003 0.000000 -0.000000 -0.000014 0.000616 -0.008311 20 H -0.000000 -0.000000 0.000000 -0.000001 0.000099 0.006982 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 22 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000002 24 H 0.000003 -0.000000 -0.000000 -0.000021 -0.000007 0.000896 25 O -0.018080 0.000992 0.000003 0.039186 0.002376 -0.098889 26 H 0.000121 0.000006 -0.000000 -0.000044 -0.022682 0.336709 27 H 0.005531 -0.000182 0.000003 -0.000069 0.351075 -0.038012 28 H 0.005766 0.000471 0.000016 -0.000154 -0.009425 0.000301 29 H 0.000525 0.004200 -0.000144 0.000012 -0.000133 0.000002 30 H 0.000003 -0.000122 -0.000028 -0.000000 -0.000000 0.000000 31 H 0.000002 0.000044 0.000028 -0.000000 -0.000000 -0.000000 32 H -0.000001 0.000044 0.000027 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000086 -0.000001 0.000000 0.000000 -0.000000 -0.000000 6 C -0.008404 0.000009 0.000008 -0.000000 -0.000000 0.000000 7 C 0.003137 -0.000068 -0.000003 0.000000 0.000000 -0.000000 8 C 0.000021 0.000002 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.002695 0.000672 -0.000013 -0.000000 0.000000 0.000000 11 C -0.022454 0.006927 -0.000257 0.000001 0.000000 -0.000004 12 C 0.328169 -0.098173 0.010398 -0.000131 -0.000019 -0.000037 13 C 4.595173 0.301118 -0.027394 0.005499 0.000279 0.004628 14 C 0.301118 4.986577 0.474739 -0.021749 -0.034995 -0.019087 15 C -0.027394 0.474739 5.023294 0.501415 -0.033564 -0.041125 16 C 0.005499 -0.021749 0.501415 4.911935 0.533553 -0.029225 17 C 0.000279 -0.034995 -0.033564 0.533553 4.870878 0.544915 18 C 0.004628 -0.019087 -0.041125 -0.029225 0.544915 4.887385 19 C -0.045279 0.515165 -0.068385 -0.040827 -0.037514 0.516897 20 H -0.009509 -0.040621 0.005864 0.000282 0.004529 -0.040394 21 H -0.000132 0.003455 0.000759 0.004387 -0.041498 0.361780 22 H 0.000007 0.000584 0.004326 -0.041423 0.362934 -0.041273 23 H -0.000126 0.003555 -0.039270 0.363444 -0.042094 0.004459 24 H -0.009219 -0.050264 0.357452 -0.042944 0.004646 0.000184 25 O 0.535383 -0.091205 0.001484 0.000925 -0.000010 -0.000060 26 H -0.037826 -0.003608 -0.000477 -0.000019 -0.000003 0.000429 27 H 0.004541 -0.000140 0.000002 -0.000000 0.000000 -0.000000 28 H 0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 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 0.000000 0.000000 2 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 C -0.000016 -0.000004 -0.000000 0.000000 0.000000 0.000001 7 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000003 8 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.000014 -0.000001 -0.000000 0.000000 -0.000000 -0.000021 11 C 0.000616 0.000099 -0.000000 -0.000000 -0.000000 -0.000007 12 C -0.008311 0.006982 0.000015 -0.000000 0.000002 0.000896 13 C -0.045279 -0.009509 -0.000132 0.000007 -0.000126 -0.009219 14 C 0.515165 -0.040621 0.003455 0.000584 0.003555 -0.050264 15 C -0.068385 0.005864 0.000759 0.004326 -0.039270 0.357452 16 C -0.040827 0.000282 0.004387 -0.041423 0.363444 -0.042944 17 C -0.037514 0.004529 -0.041498 0.362934 -0.042094 0.004646 18 C 0.516897 -0.040394 0.361780 -0.041273 0.004459 0.000184 19 C 5.017763 0.352356 -0.037664 0.004714 0.000685 0.006111 20 H 0.352356 0.566313 -0.005134 -0.000163 0.000015 -0.000141 21 H -0.037664 -0.005134 0.565546 -0.005099 -0.000165 0.000016 22 H 0.004714 -0.000163 -0.005099 0.565899 -0.005063 -0.000152 23 H 0.000685 0.000015 -0.000165 -0.005063 0.566590 -0.004976 24 H 0.006111 -0.000141 0.000016 -0.000152 -0.004976 0.568770 25 O 0.002958 -0.000024 0.000000 0.000000 0.000001 0.016243 26 H 0.003509 0.002423 -0.000006 -0.000000 0.000000 -0.000047 27 H -0.000001 0.000026 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 -0.000007 0.006187 0.385839 2 O 0.000000 0.000000 -0.000000 -0.000050 -0.007387 -0.031623 3 C -0.000005 -0.000000 -0.000007 0.002942 -0.042246 0.002985 4 C -0.000000 0.000003 0.000590 -0.038236 0.358188 0.000225 5 C -0.000033 -0.000174 -0.009515 0.354341 -0.033698 0.000002 6 C -0.004728 0.004181 -0.048759 -0.041605 0.002952 -0.000000 7 C -0.018080 0.000121 0.005531 0.005766 0.000525 0.000003 8 C 0.000992 0.000006 -0.000182 0.000471 0.004200 -0.000122 9 H 0.000003 -0.000000 0.000003 0.000016 -0.000144 -0.000028 10 H 0.039186 -0.000044 -0.000069 -0.000154 0.000012 -0.000000 11 C 0.002376 -0.022682 0.351075 -0.009425 -0.000133 -0.000000 12 C -0.098889 0.336709 -0.038012 0.000301 0.000002 0.000000 13 C 0.535383 -0.037826 0.004541 0.000003 -0.000000 -0.000000 14 C -0.091205 -0.003608 -0.000140 0.000000 0.000000 -0.000000 15 C 0.001484 -0.000477 0.000002 0.000000 -0.000000 -0.000000 16 C 0.000925 -0.000019 -0.000000 -0.000000 0.000000 0.000000 17 C -0.000010 -0.000003 0.000000 0.000000 0.000000 0.000000 18 C -0.000060 0.000429 -0.000000 0.000000 -0.000000 0.000000 19 C 0.002958 0.003509 -0.000001 -0.000000 0.000000 -0.000000 20 H -0.000024 0.002423 0.000026 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000006 0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H 0.016243 -0.000047 0.000000 -0.000000 -0.000000 -0.000000 25 O 8.135042 0.003238 0.000012 0.000000 0.000000 0.000000 26 H 0.003238 0.572903 -0.010519 -0.000031 -0.000000 -0.000000 27 H 0.000012 -0.010519 0.578230 0.008643 -0.000019 -0.000000 28 H 0.000000 -0.000031 0.008643 0.562749 -0.005112 -0.000000 29 H 0.000000 -0.000000 -0.000019 -0.005112 0.550475 -0.000092 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000092 0.517007 31 H -0.000000 0.000000 0.000000 0.000003 0.001571 -0.029321 32 H -0.000000 -0.000000 0.000000 0.000002 0.001537 -0.029426 31 32 1 C 0.367357 0.367400 2 O -0.033439 -0.033417 3 C -0.004210 -0.004272 4 C 0.004101 0.004119 5 C -0.000151 -0.000126 6 C -0.000002 -0.000002 7 C 0.000002 -0.000001 8 C 0.000044 0.000044 9 H 0.000028 0.000027 10 H -0.000000 -0.000000 11 C -0.000000 0.000000 12 C -0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C -0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 C -0.000000 0.000000 19 C -0.000000 0.000000 20 H -0.000000 0.000000 21 H 0.000000 -0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H -0.000000 0.000000 25 O -0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 0.000000 28 H 0.000003 0.000002 29 H 0.001571 0.001537 30 H -0.029321 -0.029426 31 H 0.565701 -0.043597 32 H -0.043597 0.565872 Mulliken charges: 1 1 C -0.231982 2 O -0.511700 3 C 0.385043 4 C -0.206744 5 C -0.210594 6 C 0.151704 7 C -0.200027 8 C -0.193869 9 H 0.151024 10 H 0.189910 11 C -0.176419 12 C -0.228458 13 C 0.385160 14 C 0.067108 15 C -0.169252 16 C -0.145123 17 C -0.132039 18 C -0.149471 19 C -0.182765 20 H 0.157102 21 H 0.153739 22 H 0.154710 23 H 0.152944 24 H 0.153450 25 O -0.524808 26 H 0.151916 27 H 0.158570 28 H 0.159383 29 H 0.163183 30 H 0.184549 31 H 0.171913 32 H 0.171841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296322 2 O -0.511700 3 C 0.385043 4 C -0.043561 5 C -0.051211 6 C 0.151704 7 C -0.010117 8 C -0.042845 11 C -0.017848 12 C -0.076542 13 C 0.385160 14 C 0.067108 15 C -0.015802 16 C 0.007821 17 C 0.022672 18 C 0.004267 19 C -0.025663 25 O -0.524808 APT charges: 1 1 C 0.745471 2 O -1.414185 3 C 1.097630 4 C -0.361189 5 C 0.356249 6 C -0.585632 7 C 0.132004 8 C -0.389816 9 H 0.038464 10 H 0.168584 11 C 0.981875 12 C -1.032020 13 C 1.594031 14 C -0.384698 15 C 0.019665 16 C -0.085644 17 C 0.015532 18 C -0.077894 19 C -0.004495 20 H 0.057025 21 H 0.014882 22 H 0.018195 23 H 0.011971 24 H 0.079348 25 O -0.964916 26 H 0.016769 27 H -0.002009 28 H 0.034294 29 H 0.047725 30 H -0.023330 31 H -0.051954 32 H -0.051932 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.618255 2 O -1.414185 3 C 1.097630 4 C -0.313464 5 C 0.390543 6 C -0.585632 7 C 0.300588 8 C -0.351352 11 C 0.979867 12 C -1.015250 13 C 1.594031 14 C -0.384698 15 C 0.099013 16 C -0.073674 17 C 0.033727 18 C -0.063012 19 C 0.052530 25 O -0.964916 Electronic spatial extent (au): = 7844.5117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0061 Y= 4.0993 Z= 0.3443 Tot= 4.5768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1328 YY= -96.3723 ZZ= -107.5646 XY= 4.5486 XZ= -0.7225 YZ= 0.7512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.2238 YY= -9.0157 ZZ= -20.2080 XY= 4.5486 XZ= -0.7225 YZ= 0.7512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.9659 YYY= 6.5833 ZZZ= 1.4410 XYY= -2.3865 XXY= 27.5678 XXZ= 20.7519 XZZ= 12.2540 YZZ= -2.7906 YYZ= -1.7598 XYZ= -10.6586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7073.2555 YYYY= -762.2665 ZZZZ= -184.3057 XXXY= 155.6445 XXXZ= -14.1182 YYYX= 4.1910 YYYZ= 1.1732 ZZZX= 16.6561 ZZZY= 3.2412 XXYY= -1628.8006 XXZZ= -1685.5905 YYZZ= -171.8629 XXYZ= 54.5697 YYXZ= -1.7512 ZZXY= -10.7363 N-N= 1.126063801117D+03 E-N=-4.038574958253D+03 KE= 7.612553981817D+02 Exact polarizability: 474.740 -0.762 231.129 0.767 8.061 87.878 Approx polarizability: 493.854 -7.491 304.196 2.070 11.262 111.556 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7788 -0.0009 -0.0008 -0.0006 1.6317 4.1166 Low frequencies --- 16.2745 36.1013 53.5214 Diagonal vibrational polarizability: 104.2386158 16.5852848 301.6725044 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.2540 36.0161 53.5077 Red. masses -- 5.3846 3.6767 5.1041 Frc consts -- 0.0008 0.0028 0.0086 IR Inten -- 2.5930 0.3229 1.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.24 0.00 0.01 -0.07 0.01 0.12 0.16 2 8 0.04 -0.01 -0.11 -0.01 0.02 0.09 0.05 0.06 -0.03 3 6 0.03 -0.00 -0.04 -0.01 0.01 0.04 0.03 0.02 -0.06 4 6 0.03 -0.01 -0.08 0.00 -0.01 -0.13 -0.01 0.02 0.00 5 6 0.02 -0.01 -0.00 0.00 -0.02 -0.14 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.11 -0.00 -0.00 -0.01 0.00 -0.05 -0.08 7 6 0.01 0.01 0.15 -0.01 0.02 0.15 0.05 -0.06 -0.15 8 6 0.02 0.00 0.08 -0.02 0.02 0.19 0.06 -0.02 -0.15 9 1 0.02 0.01 0.11 -0.02 0.04 0.32 0.10 -0.03 -0.20 10 1 0.00 0.01 0.24 -0.02 0.02 0.25 0.06 -0.08 -0.19 11 6 0.00 0.01 0.15 -0.01 -0.01 -0.03 -0.01 -0.09 -0.07 12 6 0.00 0.01 0.17 -0.00 -0.01 -0.01 -0.01 -0.10 -0.01 13 6 -0.00 0.01 0.16 0.00 -0.02 -0.02 -0.01 -0.08 0.12 14 6 -0.02 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.03 0.07 15 6 0.01 -0.01 -0.01 -0.03 0.04 -0.16 -0.07 0.04 -0.06 16 6 -0.00 -0.01 -0.13 -0.03 0.06 -0.15 -0.08 0.12 -0.14 17 6 -0.05 -0.01 -0.21 0.01 0.02 0.01 -0.03 0.12 -0.09 18 6 -0.09 0.00 -0.17 0.05 -0.05 0.17 0.03 0.05 0.06 19 6 -0.07 0.01 -0.05 0.05 -0.06 0.15 0.04 -0.03 0.13 20 1 -0.10 0.02 -0.02 0.08 -0.11 0.26 0.09 -0.09 0.22 21 1 -0.13 0.01 -0.24 0.08 -0.09 0.30 0.07 0.05 0.11 22 1 -0.07 -0.01 -0.31 0.01 0.03 0.02 -0.04 0.18 -0.15 23 1 0.03 -0.02 -0.16 -0.06 0.11 -0.28 -0.13 0.17 -0.25 24 1 0.05 -0.01 0.06 -0.06 0.08 -0.29 -0.11 0.03 -0.10 25 8 0.01 0.01 0.24 -0.00 -0.02 -0.06 -0.02 -0.09 0.26 26 1 0.01 0.01 0.18 -0.01 -0.02 -0.01 -0.02 -0.12 -0.05 27 1 0.00 0.01 0.16 -0.01 -0.01 -0.06 -0.03 -0.09 -0.13 28 1 0.02 -0.01 -0.03 0.01 -0.03 -0.27 -0.06 -0.01 0.02 29 1 0.03 -0.02 -0.16 0.01 -0.02 -0.24 -0.04 0.06 0.06 30 1 0.05 -0.02 -0.28 0.00 0.02 -0.00 0.03 0.15 0.20 31 1 -0.03 -0.06 -0.27 -0.03 -0.12 -0.14 0.09 0.21 0.22 32 1 0.12 0.01 -0.27 0.05 0.12 -0.17 -0.13 0.06 0.22 4 5 6 A A A Frequencies -- 74.0041 96.6482 132.2932 Red. masses -- 4.2799 4.7275 4.4485 Frc consts -- 0.0138 0.0260 0.0459 IR Inten -- 0.8542 6.9117 0.9679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.24 -0.04 -0.14 -0.16 0.03 0.02 -0.14 2 8 -0.06 -0.07 0.01 -0.09 -0.05 0.07 0.00 0.04 0.29 3 6 -0.02 -0.03 -0.08 -0.06 0.00 0.08 0.01 0.00 0.08 4 6 0.03 -0.04 -0.17 -0.03 0.02 0.16 0.00 -0.01 0.03 5 6 0.04 0.00 -0.17 -0.00 0.05 0.09 0.01 -0.03 -0.06 6 6 0.01 0.04 -0.09 -0.02 0.07 -0.04 0.02 -0.05 -0.13 7 6 -0.03 0.04 -0.06 -0.05 0.06 -0.08 0.04 -0.05 -0.20 8 6 -0.05 0.01 -0.06 -0.08 0.03 -0.02 0.03 -0.03 -0.09 9 1 -0.09 0.01 -0.00 -0.11 0.02 -0.07 0.04 -0.03 -0.11 10 1 -0.05 0.07 -0.00 -0.06 0.08 -0.16 0.05 -0.07 -0.29 11 6 0.02 0.08 0.01 -0.00 0.06 -0.17 0.01 -0.02 -0.01 12 6 0.01 0.11 0.10 0.00 0.03 -0.18 0.00 0.03 0.13 13 6 0.02 0.10 0.08 0.04 0.04 0.02 -0.01 0.03 0.06 14 6 0.01 0.04 0.04 0.04 0.02 -0.02 -0.01 0.01 0.12 15 6 0.08 0.01 -0.00 0.07 0.01 -0.07 0.01 0.00 0.09 16 6 0.08 -0.08 -0.04 0.07 -0.03 -0.06 0.00 -0.00 -0.02 17 6 0.01 -0.13 -0.02 0.05 -0.08 0.01 -0.04 0.01 -0.09 18 6 -0.06 -0.09 0.02 0.03 -0.07 0.06 -0.06 0.00 -0.03 19 6 -0.06 -0.00 0.05 0.02 -0.02 0.04 -0.04 0.00 0.08 20 1 -0.12 0.02 0.08 0.01 -0.02 0.06 -0.07 0.01 0.12 21 1 -0.12 -0.13 0.03 0.01 -0.11 0.12 -0.09 0.01 -0.08 22 1 0.01 -0.19 -0.05 0.06 -0.11 0.03 -0.05 0.01 -0.20 23 1 0.14 -0.10 -0.07 0.09 -0.03 -0.11 0.02 -0.01 -0.05 24 1 0.14 0.05 -0.01 0.09 0.04 -0.11 0.04 0.01 0.12 25 8 0.04 0.11 0.07 0.06 0.04 0.24 -0.01 0.03 -0.11 26 1 0.01 0.12 0.18 -0.03 -0.01 -0.30 0.01 0.07 0.28 27 1 0.03 0.08 0.03 -0.00 0.05 -0.28 0.02 -0.01 0.06 28 1 0.08 -0.00 -0.22 0.03 0.06 0.13 -0.00 -0.03 -0.05 29 1 0.05 -0.07 -0.22 -0.01 -0.00 0.26 -0.01 0.01 0.12 30 1 -0.09 -0.10 0.40 -0.06 -0.20 -0.29 0.04 0.04 -0.09 31 1 0.15 -0.09 0.27 -0.17 -0.17 -0.19 -0.15 -0.25 -0.31 32 1 -0.20 -0.09 0.24 0.17 -0.13 -0.17 0.21 0.24 -0.34 7 8 9 A A A Frequencies -- 137.9988 177.0414 193.5247 Red. masses -- 5.5394 4.4283 4.0719 Frc consts -- 0.0622 0.0818 0.0899 IR Inten -- 1.8794 2.0324 1.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 -0.02 -0.07 0.16 -0.01 -0.15 0.17 -0.04 2 8 0.13 0.03 0.04 0.03 0.00 -0.13 -0.07 0.03 0.08 3 6 0.09 -0.04 0.02 -0.03 -0.06 0.02 -0.09 -0.06 -0.03 4 6 0.03 -0.05 0.03 -0.07 -0.07 0.07 -0.08 -0.06 -0.06 5 6 0.01 -0.10 0.01 -0.07 -0.10 0.03 -0.07 -0.06 -0.00 6 6 0.03 -0.12 -0.00 -0.05 -0.11 -0.00 -0.06 -0.05 0.04 7 6 0.08 -0.12 -0.01 -0.03 -0.11 0.08 -0.07 -0.07 -0.03 8 6 0.11 -0.08 -0.00 -0.02 -0.09 0.09 -0.07 -0.08 -0.07 9 1 0.14 -0.08 -0.01 -0.00 -0.08 0.11 -0.07 -0.08 -0.09 10 1 0.10 -0.15 -0.00 -0.02 -0.13 0.09 -0.08 -0.06 -0.04 11 6 0.05 -0.07 -0.02 0.00 -0.04 -0.13 -0.01 0.01 0.14 12 6 0.01 0.07 -0.04 -0.02 0.08 -0.10 -0.00 0.02 0.08 13 6 -0.08 0.13 -0.04 0.02 0.09 0.01 0.05 -0.00 -0.00 14 6 -0.10 0.13 -0.16 0.05 0.04 0.15 0.07 0.00 -0.10 15 6 -0.05 0.09 -0.16 0.10 0.02 0.11 0.06 0.00 -0.08 16 6 -0.02 -0.03 0.01 0.09 -0.01 -0.04 0.08 0.02 0.01 17 6 -0.06 -0.12 0.17 0.03 -0.01 -0.13 0.12 0.02 0.06 18 6 -0.13 -0.06 0.09 -0.02 -0.01 -0.00 0.13 0.03 -0.02 19 6 -0.15 0.07 -0.10 0.00 0.02 0.14 0.11 0.02 -0.10 20 1 -0.20 0.12 -0.14 -0.02 0.02 0.18 0.13 0.01 -0.13 21 1 -0.15 -0.12 0.18 -0.07 -0.03 -0.04 0.15 0.04 0.00 22 1 -0.03 -0.24 0.35 0.01 -0.01 -0.27 0.13 0.01 0.16 23 1 0.03 -0.07 0.04 0.13 -0.01 -0.11 0.05 0.02 0.06 24 1 -0.02 0.14 -0.22 0.16 0.04 0.13 0.05 0.00 -0.09 25 8 -0.08 0.12 0.12 0.06 0.12 -0.08 0.08 0.00 0.08 26 1 0.09 0.14 -0.05 0.01 0.09 -0.15 -0.00 0.02 0.12 27 1 0.13 -0.08 -0.01 0.10 -0.07 -0.23 0.01 0.02 0.24 28 1 -0.01 -0.10 0.02 -0.08 -0.10 0.02 -0.08 -0.06 0.02 29 1 0.00 -0.01 0.04 -0.09 -0.04 0.08 -0.08 -0.07 -0.09 30 1 0.13 0.16 -0.03 0.03 0.24 -0.19 -0.08 0.31 0.19 31 1 0.02 0.09 -0.04 -0.17 0.39 0.11 -0.16 -0.06 -0.17 32 1 0.07 0.13 -0.04 -0.15 -0.02 0.16 -0.29 0.38 -0.23 10 11 12 A A A Frequencies -- 233.0060 281.3795 298.1093 Red. masses -- 1.2520 4.3331 3.7720 Frc consts -- 0.0400 0.2021 0.1975 IR Inten -- 0.1894 4.3089 6.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.15 -0.17 0.04 0.05 -0.09 0.00 2 8 0.01 -0.00 -0.02 0.00 0.07 0.06 -0.03 0.04 -0.15 3 6 0.01 -0.00 -0.03 0.03 0.09 -0.04 -0.03 0.09 0.07 4 6 0.01 -0.00 -0.01 -0.08 0.07 -0.08 -0.07 0.10 0.14 5 6 -0.00 0.00 0.06 -0.15 -0.05 -0.01 -0.09 -0.01 -0.03 6 6 -0.01 0.00 0.06 -0.12 -0.10 0.06 -0.03 -0.08 -0.16 7 6 0.01 0.00 0.02 0.01 -0.11 0.02 -0.01 -0.06 -0.03 8 6 0.01 -0.00 -0.02 0.07 0.02 -0.05 0.01 0.04 0.13 9 1 0.02 -0.00 -0.05 0.17 0.03 -0.07 0.08 0.06 0.20 10 1 0.01 -0.01 0.01 0.08 -0.19 0.04 0.02 -0.10 -0.02 11 6 -0.00 -0.00 -0.01 -0.10 -0.03 0.07 -0.01 -0.07 -0.09 12 6 -0.01 0.01 -0.08 -0.12 0.09 -0.05 -0.01 -0.02 0.19 13 6 -0.01 0.01 -0.02 -0.02 0.06 -0.04 0.01 -0.02 0.08 14 6 -0.00 0.00 0.03 -0.00 -0.07 -0.03 0.02 0.04 -0.01 15 6 0.00 -0.00 0.03 -0.02 -0.06 0.01 0.05 0.05 -0.07 16 6 -0.00 -0.00 -0.00 -0.03 0.01 0.01 0.06 0.01 -0.01 17 6 -0.01 -0.00 -0.03 0.02 0.05 -0.02 0.06 -0.02 0.05 18 6 -0.02 -0.01 0.01 0.06 0.02 0.00 0.03 0.02 -0.03 19 6 -0.01 -0.00 0.03 0.05 -0.06 -0.00 0.02 0.06 -0.06 20 1 -0.01 -0.01 0.04 0.10 -0.09 0.00 -0.00 0.07 -0.07 21 1 -0.02 -0.01 0.00 0.10 0.04 0.01 0.01 0.01 -0.04 22 1 -0.02 0.00 -0.06 0.01 0.10 -0.04 0.08 -0.07 0.14 23 1 0.00 -0.00 -0.02 -0.08 0.03 0.03 0.07 -0.00 -0.00 24 1 0.01 -0.00 0.03 -0.06 -0.09 0.01 0.07 0.07 -0.09 25 8 -0.00 0.02 -0.01 0.16 0.15 0.03 -0.03 -0.03 -0.03 26 1 -0.00 -0.00 -0.14 -0.08 0.11 -0.09 -0.01 0.00 0.33 27 1 0.01 -0.01 -0.04 0.00 -0.04 0.12 -0.01 -0.08 -0.13 28 1 -0.01 0.01 0.08 -0.24 -0.06 -0.01 -0.16 -0.02 -0.05 29 1 0.01 -0.00 -0.05 -0.13 0.15 -0.11 -0.10 0.13 0.20 30 1 -0.04 0.05 0.57 0.01 -0.36 -0.13 -0.08 -0.16 0.36 31 1 0.30 -0.45 -0.20 0.17 -0.08 0.09 0.35 -0.30 -0.06 32 1 -0.20 0.36 -0.33 0.37 -0.27 0.13 -0.07 0.07 -0.14 13 14 15 A A A Frequencies -- 307.6724 398.3233 413.8472 Red. masses -- 5.2316 3.6563 4.2756 Frc consts -- 0.2918 0.3418 0.4315 IR Inten -- 18.1545 4.7905 5.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.04 -0.01 0.00 -0.16 -0.03 -0.01 2 8 0.05 -0.07 -0.09 -0.04 0.00 0.07 -0.14 0.01 -0.02 3 6 0.01 -0.07 0.07 -0.00 0.01 -0.10 -0.05 0.10 -0.01 4 6 0.04 -0.06 0.12 0.00 0.02 0.03 0.03 0.10 -0.05 5 6 0.08 -0.00 -0.02 0.00 0.01 -0.00 0.01 0.03 0.03 6 6 0.04 0.04 -0.13 0.01 0.00 0.11 0.08 -0.08 0.01 7 6 0.02 0.05 -0.04 -0.01 0.01 0.20 0.05 -0.08 -0.04 8 6 -0.02 -0.01 0.09 0.02 -0.02 -0.20 0.04 0.02 0.05 9 1 -0.11 -0.02 0.14 0.06 -0.03 -0.33 0.17 0.04 0.10 10 1 0.01 0.08 -0.04 -0.02 0.03 0.32 0.05 -0.08 -0.09 11 6 0.01 0.06 -0.07 0.03 -0.05 -0.17 0.12 -0.08 0.05 12 6 -0.02 0.11 0.11 0.02 -0.01 0.10 0.11 -0.05 -0.04 13 6 0.02 0.04 0.02 0.05 -0.02 0.14 0.08 -0.01 -0.03 14 6 -0.04 -0.17 -0.06 0.02 -0.03 0.09 0.02 0.01 0.01 15 6 -0.16 -0.13 -0.02 -0.03 0.03 -0.08 -0.01 -0.01 0.16 16 6 -0.18 0.01 0.04 -0.03 0.02 -0.03 -0.06 0.08 -0.14 17 6 -0.10 0.07 0.02 -0.02 -0.03 0.11 -0.09 -0.01 0.02 18 6 0.02 -0.00 -0.01 -0.04 0.02 -0.07 -0.05 -0.06 0.15 19 6 0.01 -0.15 -0.04 -0.03 0.01 -0.04 -0.07 0.04 -0.14 20 1 0.08 -0.20 -0.04 -0.05 0.04 -0.10 -0.15 0.14 -0.33 21 1 0.13 0.06 -0.00 -0.04 0.06 -0.15 -0.01 -0.10 0.29 22 1 -0.10 0.16 0.04 -0.01 -0.07 0.23 -0.09 -0.02 0.02 23 1 -0.26 0.05 0.08 -0.03 0.03 -0.07 -0.05 0.11 -0.32 24 1 -0.28 -0.20 -0.02 -0.06 0.06 -0.18 -0.01 -0.08 0.32 25 8 0.22 0.15 0.02 0.10 0.02 -0.08 0.13 0.01 -0.01 26 1 -0.00 0.14 0.18 0.02 -0.05 -0.09 0.15 -0.01 0.01 27 1 0.03 0.06 -0.09 0.04 -0.12 -0.59 0.13 -0.07 0.14 28 1 0.15 0.00 -0.03 -0.01 -0.00 -0.08 -0.10 0.02 0.07 29 1 0.05 -0.08 0.18 -0.01 0.03 0.11 0.04 0.09 -0.09 30 1 0.03 0.20 0.19 -0.03 -0.00 -0.04 -0.16 -0.03 -0.02 31 1 0.02 -0.03 -0.07 -0.10 -0.01 -0.01 -0.15 -0.02 -0.00 32 1 -0.23 0.18 -0.12 0.01 -0.00 -0.00 -0.15 -0.04 -0.00 16 17 18 A A A Frequencies -- 418.4800 428.6775 455.2279 Red. masses -- 3.5706 3.7031 4.1825 Frc consts -- 0.3684 0.4009 0.5107 IR Inten -- 8.7067 14.5926 0.6492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.01 0.08 0.02 0.01 -0.07 -0.01 0.00 2 8 -0.09 0.00 -0.01 0.07 -0.00 0.02 -0.05 -0.01 0.05 3 6 -0.03 0.07 -0.00 0.02 -0.06 -0.00 0.01 0.03 -0.10 4 6 0.03 0.06 -0.07 -0.02 -0.08 -0.17 0.06 0.03 -0.16 5 6 0.00 0.02 0.06 -0.04 0.01 0.18 0.01 0.04 0.20 6 6 0.05 -0.05 0.01 -0.06 0.05 0.01 0.04 -0.02 0.03 7 6 0.04 -0.06 -0.07 -0.01 0.03 -0.16 0.03 -0.02 -0.03 8 6 0.02 0.02 0.08 -0.04 0.01 0.15 0.03 0.02 0.06 9 1 0.11 0.03 0.14 -0.14 0.01 0.26 0.07 0.04 0.18 10 1 0.04 -0.06 -0.15 0.02 -0.00 -0.34 0.03 -0.02 -0.09 11 6 0.08 -0.05 0.03 -0.07 0.04 -0.05 0.04 -0.06 -0.17 12 6 0.07 -0.03 -0.05 -0.06 -0.02 -0.01 0.01 0.06 0.15 13 6 0.05 -0.00 -0.02 0.03 -0.05 0.09 -0.10 0.09 0.06 14 6 0.01 0.02 0.01 0.03 -0.02 0.15 -0.05 -0.03 -0.11 15 6 -0.04 0.09 -0.16 0.00 0.04 -0.03 -0.00 -0.11 0.00 16 6 -0.01 -0.04 0.17 -0.01 0.05 -0.09 0.01 -0.05 0.02 17 6 -0.06 -0.01 0.01 -0.00 -0.04 0.12 0.08 0.04 -0.08 18 6 -0.07 0.04 -0.16 -0.03 0.02 -0.05 0.09 -0.01 0.04 19 6 -0.01 -0.06 0.18 -0.03 0.05 -0.07 0.07 -0.04 -0.01 20 1 -0.00 -0.11 0.38 -0.08 0.11 -0.20 0.16 -0.11 0.02 21 1 -0.10 0.11 -0.34 -0.05 0.05 -0.13 0.11 -0.03 0.12 22 1 -0.06 -0.02 0.01 0.02 -0.10 0.26 0.07 0.10 -0.13 23 1 0.05 -0.12 0.34 -0.01 0.08 -0.22 -0.05 -0.04 0.12 24 1 -0.09 0.15 -0.38 -0.01 0.07 -0.12 0.02 -0.13 0.10 25 8 0.08 0.01 0.01 0.09 -0.02 -0.04 -0.17 0.06 -0.00 26 1 0.08 -0.01 -0.02 -0.11 -0.07 -0.05 0.08 0.10 0.03 27 1 0.08 -0.04 0.12 -0.10 0.04 -0.09 0.08 -0.12 -0.48 28 1 -0.07 0.02 0.12 0.01 0.04 0.38 -0.05 0.06 0.43 29 1 0.03 0.05 -0.14 -0.00 -0.10 -0.32 0.06 0.02 -0.21 30 1 -0.10 -0.02 -0.02 0.09 0.01 -0.05 -0.04 0.02 -0.06 31 1 -0.10 -0.00 0.00 0.06 0.05 0.03 -0.13 0.02 0.01 32 1 -0.10 -0.03 0.00 0.10 -0.02 0.04 -0.05 -0.02 0.02 19 20 21 A A A Frequencies -- 491.3371 522.7333 539.4999 Red. masses -- 4.5056 4.2979 2.5110 Frc consts -- 0.6409 0.6919 0.4306 IR Inten -- 20.3559 33.6390 10.6308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.02 0.10 0.00 0.01 -0.01 -0.00 -0.01 2 8 -0.02 -0.15 -0.02 -0.04 0.19 -0.06 0.02 -0.03 -0.05 3 6 0.07 0.06 0.10 -0.13 0.01 0.11 -0.00 0.02 0.21 4 6 0.09 0.07 0.04 -0.03 -0.02 0.00 -0.00 -0.01 -0.03 5 6 0.04 -0.00 -0.09 0.04 -0.00 -0.05 -0.01 -0.00 -0.05 6 6 0.02 -0.00 0.04 0.07 -0.02 0.11 -0.03 0.03 0.19 7 6 0.10 0.00 -0.04 -0.08 -0.06 -0.05 0.02 0.01 -0.08 8 6 0.11 0.07 0.01 -0.10 -0.10 0.00 0.01 0.01 -0.01 9 1 0.18 0.07 -0.10 -0.06 -0.11 -0.18 0.03 -0.03 -0.36 10 1 0.15 -0.06 -0.12 -0.14 0.02 -0.24 0.06 -0.04 -0.42 11 6 -0.08 -0.06 0.09 0.16 0.04 0.03 -0.03 -0.02 -0.04 12 6 -0.12 0.02 -0.09 0.15 0.08 -0.04 -0.02 -0.03 0.07 13 6 -0.14 0.04 0.04 0.00 0.09 0.05 0.01 -0.02 0.04 14 6 -0.04 -0.09 0.18 0.01 -0.10 0.11 -0.01 0.05 -0.09 15 6 0.01 -0.07 -0.04 -0.04 -0.08 -0.01 0.01 0.03 -0.01 16 6 0.02 -0.02 -0.10 -0.05 -0.01 -0.05 0.02 -0.01 0.05 17 6 0.12 -0.03 0.11 0.01 -0.01 0.08 -0.02 0.02 -0.06 18 6 0.06 0.06 -0.08 0.04 -0.00 -0.07 -0.01 -0.01 0.05 19 6 0.04 0.01 -0.02 0.04 -0.08 -0.02 -0.01 0.02 -0.01 20 1 0.10 0.02 -0.17 0.08 -0.07 -0.14 -0.01 0.00 0.07 21 1 0.01 0.10 -0.24 0.06 0.07 -0.19 -0.00 -0.05 0.15 22 1 0.14 -0.04 0.20 0.02 0.02 0.13 -0.02 0.01 -0.09 23 1 -0.08 0.08 -0.24 -0.12 0.06 -0.17 0.05 -0.05 0.15 24 1 0.03 0.00 -0.18 -0.09 -0.07 -0.12 0.03 0.00 0.09 25 8 -0.09 0.08 -0.01 -0.15 0.03 -0.00 0.05 -0.01 -0.02 26 1 -0.04 0.07 -0.17 0.20 0.10 -0.17 -0.04 -0.08 -0.15 27 1 -0.07 -0.05 0.15 0.22 0.02 -0.05 -0.04 -0.07 -0.34 28 1 0.04 -0.02 -0.25 0.03 -0.03 -0.24 0.03 -0.04 -0.39 29 1 0.05 0.12 -0.06 0.07 -0.15 -0.16 0.02 -0.04 -0.41 30 1 -0.01 0.16 0.00 -0.09 -0.20 0.02 0.02 0.03 0.00 31 1 -0.26 0.01 -0.02 0.28 -0.01 0.03 0.00 0.02 0.01 32 1 -0.31 0.01 -0.04 0.24 -0.03 0.03 -0.06 -0.01 0.01 22 23 24 A A A Frequencies -- 579.8854 631.2485 654.7800 Red. masses -- 5.8376 6.4133 7.0537 Frc consts -- 1.1566 1.5057 1.7818 IR Inten -- 6.7542 1.6850 3.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.05 -0.00 2 8 0.05 -0.14 0.02 -0.00 0.00 -0.00 -0.01 -0.04 0.00 3 6 0.13 0.08 0.03 0.00 0.01 0.00 -0.02 -0.08 0.02 4 6 0.04 0.06 -0.01 0.01 0.00 0.00 -0.31 -0.05 -0.03 5 6 -0.10 -0.20 0.02 0.01 -0.01 0.00 -0.18 0.26 -0.04 6 6 -0.15 -0.07 0.02 -0.00 -0.01 0.00 0.02 0.09 -0.00 7 6 -0.09 -0.08 0.00 -0.01 -0.01 0.00 0.35 0.05 0.03 8 6 0.05 0.18 -0.02 -0.01 0.01 -0.00 0.22 -0.26 0.05 9 1 0.15 0.18 -0.06 0.00 0.01 -0.01 0.15 -0.27 0.02 10 1 0.06 -0.28 -0.00 -0.01 -0.01 -0.00 0.33 0.07 0.02 11 6 0.06 0.31 -0.05 0.01 0.01 -0.00 -0.00 0.10 -0.02 12 6 0.11 0.16 -0.00 0.00 -0.00 -0.01 0.02 0.10 0.00 13 6 0.15 0.01 0.02 0.01 0.00 0.00 0.07 0.03 -0.01 14 6 0.11 -0.02 0.00 -0.01 -0.13 -0.05 0.09 -0.01 -0.01 15 6 -0.02 0.03 0.03 0.23 -0.20 -0.10 0.02 0.03 0.03 16 6 -0.05 0.04 0.01 0.26 0.23 0.04 0.01 0.06 0.01 17 6 -0.11 -0.01 0.03 0.00 0.14 0.05 -0.08 0.00 0.03 18 6 0.00 -0.07 -0.04 -0.25 0.22 0.11 0.00 -0.05 -0.03 19 6 0.02 -0.09 -0.03 -0.24 -0.21 -0.03 0.01 -0.09 -0.02 20 1 -0.05 -0.05 -0.02 -0.08 -0.29 -0.09 -0.04 -0.05 -0.01 21 1 0.09 -0.01 -0.06 -0.10 0.31 0.11 0.09 0.01 -0.06 22 1 -0.10 0.03 0.04 -0.01 -0.26 -0.10 -0.08 0.00 0.02 23 1 0.01 0.02 -0.04 0.11 0.32 0.07 0.06 0.04 -0.05 24 1 -0.13 -0.02 -0.00 0.08 -0.28 -0.12 -0.07 -0.01 -0.00 25 8 -0.13 -0.13 0.01 -0.02 -0.02 -0.00 -0.10 -0.06 0.01 26 1 -0.04 0.05 0.01 -0.01 -0.01 0.02 -0.04 0.07 0.04 27 1 0.20 0.28 -0.07 0.01 0.01 0.01 0.04 0.10 -0.01 28 1 -0.16 -0.21 -0.02 0.00 -0.01 -0.00 -0.09 0.27 -0.05 29 1 -0.12 0.27 -0.11 0.01 0.01 -0.00 -0.26 -0.11 -0.04 30 1 0.10 0.16 -0.01 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 31 1 -0.16 0.02 -0.01 0.00 0.00 0.00 -0.09 -0.04 0.00 32 1 -0.17 0.02 -0.02 0.00 0.00 0.00 -0.09 -0.04 -0.01 25 26 27 A A A Frequencies -- 694.2684 710.4635 715.4047 Red. masses -- 3.2068 1.8226 5.5469 Frc consts -- 0.9107 0.5420 1.6727 IR Inten -- 18.2272 35.1684 26.1595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.05 0.01 0.00 2 8 -0.01 0.01 0.01 -0.01 0.01 0.01 0.08 -0.14 0.02 3 6 0.01 -0.01 -0.13 0.01 -0.01 -0.08 0.03 -0.00 0.06 4 6 -0.03 0.00 0.06 -0.00 0.00 0.04 -0.19 0.02 -0.05 5 6 -0.01 -0.01 -0.09 0.00 -0.01 -0.05 -0.17 0.07 0.02 6 6 -0.01 0.01 0.05 -0.01 0.01 0.05 -0.01 -0.00 -0.05 7 6 0.03 -0.02 -0.08 0.01 -0.01 -0.06 -0.03 0.05 0.03 8 6 0.02 -0.01 0.07 0.01 -0.00 0.05 -0.02 0.06 -0.04 9 1 0.01 0.02 0.31 0.00 0.01 0.18 -0.09 0.04 -0.13 10 1 0.03 -0.03 -0.01 0.02 -0.02 -0.04 -0.02 0.04 0.03 11 6 0.01 0.07 0.10 0.00 0.03 0.04 0.17 0.04 -0.01 12 6 0.03 0.00 -0.05 0.01 0.00 -0.00 0.23 -0.08 -0.01 13 6 0.02 -0.01 0.20 0.01 -0.01 0.06 -0.00 -0.02 -0.02 14 6 -0.02 -0.03 0.08 -0.03 0.03 -0.09 -0.17 0.00 0.01 15 6 -0.03 -0.00 -0.12 0.00 -0.03 0.05 -0.06 -0.16 -0.03 16 6 -0.00 -0.07 0.11 -0.02 0.02 -0.11 -0.06 -0.16 -0.06 17 6 0.02 0.04 -0.12 0.02 -0.02 0.04 0.19 -0.00 -0.01 18 6 0.01 -0.02 0.13 -0.03 0.05 -0.10 -0.06 0.17 0.05 19 6 -0.03 0.06 -0.11 0.00 -0.00 0.06 -0.05 0.14 0.08 20 1 0.01 0.07 -0.23 0.09 -0.15 0.41 0.09 0.08 -0.01 21 1 -0.01 -0.05 0.19 -0.00 -0.07 0.21 -0.27 0.07 -0.00 22 1 -0.00 0.10 -0.26 0.08 -0.17 0.47 0.18 -0.00 -0.02 23 1 -0.04 -0.07 0.18 0.01 -0.08 0.21 -0.27 -0.04 -0.01 24 1 -0.02 0.04 -0.22 0.08 -0.14 0.43 0.08 -0.09 -0.01 25 8 0.00 -0.00 -0.06 0.01 -0.00 -0.02 0.06 0.02 0.00 26 1 -0.00 -0.11 -0.53 -0.02 -0.07 -0.26 0.27 -0.02 0.14 27 1 0.03 0.03 -0.18 0.01 0.01 -0.15 0.14 0.06 0.12 28 1 -0.02 -0.00 0.00 0.00 -0.01 -0.03 -0.22 0.06 0.01 29 1 -0.05 0.04 0.33 -0.02 0.02 0.19 -0.25 0.11 -0.17 30 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.17 0.14 -0.00 31 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.06 0.03 -0.00 32 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.07 0.02 -0.01 28 29 30 A A A Frequencies -- 719.5442 742.7450 786.4136 Red. masses -- 5.0463 2.3906 1.8152 Frc consts -- 1.5393 0.7770 0.6614 IR Inten -- 7.6701 66.1644 11.2856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 2 8 -0.10 0.16 -0.04 0.01 -0.02 -0.01 0.00 -0.01 0.02 3 6 -0.03 0.03 0.09 -0.01 0.01 0.13 0.01 -0.01 -0.11 4 6 0.11 -0.05 -0.03 -0.00 -0.00 -0.07 -0.01 0.02 0.07 5 6 0.10 -0.10 0.08 -0.01 0.03 0.06 0.00 0.01 -0.00 6 6 -0.01 -0.00 -0.08 0.02 -0.02 -0.14 -0.01 0.01 0.11 7 6 0.10 -0.08 0.08 -0.02 0.02 0.07 -0.00 -0.00 -0.02 8 6 0.11 -0.12 -0.03 -0.01 0.00 -0.07 -0.01 0.00 0.05 9 1 0.25 -0.12 -0.14 -0.01 -0.01 -0.17 -0.00 -0.00 -0.01 10 1 0.16 -0.15 0.10 -0.04 0.04 0.15 0.00 -0.01 -0.18 11 6 -0.06 0.25 -0.07 0.00 -0.03 0.05 0.01 -0.02 -0.10 12 6 -0.08 0.10 -0.01 0.00 -0.02 -0.09 -0.01 0.02 -0.03 13 6 0.01 -0.10 -0.01 0.01 0.03 0.15 -0.00 0.00 -0.07 14 6 -0.10 -0.00 0.02 0.03 -0.02 0.05 0.01 -0.04 0.11 15 6 -0.04 -0.07 -0.04 -0.00 0.03 -0.06 -0.01 0.00 -0.04 16 6 -0.03 -0.10 -0.02 0.00 0.03 0.00 -0.00 -0.01 0.00 17 6 0.13 0.00 -0.04 -0.04 0.03 -0.07 0.00 0.02 -0.06 18 6 -0.04 0.11 0.05 0.02 -0.03 -0.02 0.00 0.01 -0.00 19 6 -0.04 0.13 0.02 0.00 -0.02 -0.09 -0.01 0.02 -0.05 20 1 0.02 0.07 0.08 0.04 -0.13 0.22 -0.01 -0.02 0.10 21 1 -0.18 -0.01 0.14 0.14 -0.16 0.45 0.04 -0.10 0.31 22 1 0.13 -0.03 0.04 0.02 -0.11 0.37 0.05 -0.08 0.25 23 1 -0.14 -0.07 0.10 0.08 -0.13 0.43 0.01 -0.08 0.26 24 1 0.08 -0.03 0.03 0.01 -0.07 0.20 0.00 -0.01 0.01 25 8 0.06 -0.10 0.00 -0.03 0.03 -0.04 -0.00 -0.01 0.02 26 1 -0.24 0.00 0.15 0.02 0.01 0.01 0.01 0.15 0.62 27 1 -0.02 0.27 0.07 -0.01 -0.01 0.20 0.01 0.04 0.29 28 1 0.17 -0.09 0.09 -0.03 0.04 0.17 0.02 -0.03 -0.34 29 1 0.17 -0.14 -0.16 0.01 -0.01 -0.17 0.01 -0.01 -0.14 30 1 -0.23 -0.18 -0.00 0.03 0.02 0.00 0.01 0.01 -0.01 31 1 0.05 -0.04 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 32 1 0.04 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 826.8008 832.6004 844.9135 Red. masses -- 1.6852 3.2254 2.1501 Frc consts -- 0.6787 1.3174 0.9043 IR Inten -- 8.5904 13.8728 4.6460 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.07 0.03 0.00 0.02 0.01 0.00 2 8 0.02 -0.04 -0.01 0.05 -0.11 0.02 0.01 -0.03 0.01 3 6 -0.02 0.01 0.05 -0.04 0.02 -0.01 -0.01 0.00 -0.05 4 6 0.03 0.04 -0.11 0.07 0.17 0.05 0.04 0.05 -0.02 5 6 0.01 0.05 -0.08 0.02 0.20 0.04 0.02 0.05 -0.02 6 6 0.02 -0.01 0.04 0.06 -0.03 -0.04 0.01 -0.00 0.01 7 6 -0.04 -0.04 0.02 -0.11 -0.16 -0.02 -0.03 -0.05 0.05 8 6 -0.02 -0.03 0.04 -0.05 -0.15 -0.04 -0.02 -0.05 0.08 9 1 0.05 -0.07 -0.29 0.06 -0.10 0.36 0.09 -0.10 -0.44 10 1 -0.05 -0.02 -0.19 -0.23 -0.02 0.21 -0.03 -0.05 -0.30 11 6 -0.00 0.00 -0.00 -0.03 0.03 0.02 -0.02 0.02 -0.04 12 6 -0.02 0.05 0.04 -0.07 0.10 0.03 -0.02 -0.02 -0.12 13 6 0.00 -0.01 -0.10 0.02 -0.03 -0.02 0.03 0.01 0.19 14 6 0.01 -0.02 0.06 0.00 -0.00 0.00 -0.02 0.04 -0.12 15 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 16 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 17 6 0.00 0.01 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.06 18 6 -0.01 0.01 -0.00 -0.01 0.02 0.01 0.01 -0.00 0.01 19 6 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.01 20 1 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.02 0.08 21 1 -0.00 -0.05 0.14 -0.04 0.00 0.01 -0.02 0.08 -0.23 22 1 0.03 -0.06 0.13 0.01 -0.01 -0.01 -0.03 0.12 -0.27 23 1 0.01 -0.04 0.10 -0.01 -0.00 -0.01 -0.05 0.07 -0.20 24 1 -0.01 0.01 -0.04 0.00 0.01 -0.01 0.01 -0.04 0.09 25 8 0.01 -0.03 0.02 0.02 -0.06 0.00 0.00 -0.00 -0.04 26 1 -0.02 0.04 -0.05 -0.12 0.01 -0.27 -0.07 0.05 0.46 27 1 0.03 -0.02 -0.14 0.02 0.01 -0.12 -0.05 0.08 0.31 28 1 -0.08 0.11 0.46 -0.10 0.15 -0.31 -0.03 0.06 0.04 29 1 -0.03 0.11 0.69 0.19 0.02 -0.50 0.04 0.05 0.20 30 1 0.05 0.05 0.03 0.18 0.14 -0.02 0.04 0.04 0.01 31 1 -0.00 0.00 -0.01 -0.03 0.04 -0.00 -0.01 0.01 -0.00 32 1 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 866.8481 868.6199 907.6821 Red. masses -- 1.2956 1.5490 5.2845 Frc consts -- 0.5736 0.6886 2.5652 IR Inten -- 13.1245 77.9707 69.3626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 8 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 3 6 0.00 -0.00 -0.04 -0.01 0.01 0.10 0.00 -0.03 -0.00 4 6 -0.00 0.00 0.02 0.01 -0.00 -0.05 -0.05 -0.06 0.01 5 6 -0.00 0.00 0.01 0.01 0.00 -0.03 0.01 -0.01 0.00 6 6 0.00 -0.00 -0.04 -0.01 0.01 0.10 0.04 -0.05 -0.01 7 6 -0.00 0.00 0.02 0.00 -0.01 -0.06 0.04 0.13 -0.01 8 6 -0.00 0.00 0.04 0.01 -0.02 -0.10 -0.03 0.13 -0.01 9 1 0.03 -0.03 -0.26 -0.06 0.07 0.66 -0.21 0.11 -0.07 10 1 0.01 -0.01 -0.13 -0.03 0.03 0.31 0.03 0.15 -0.02 11 6 -0.00 0.00 0.02 -0.00 -0.01 -0.06 0.01 -0.27 0.06 12 6 -0.00 0.00 0.02 -0.01 -0.00 -0.04 -0.13 0.34 -0.05 13 6 -0.00 -0.00 -0.02 0.01 0.00 0.04 0.21 0.01 0.05 14 6 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.07 0.01 -0.04 15 6 -0.01 0.03 -0.06 -0.01 0.01 -0.03 -0.03 -0.04 -0.02 16 6 -0.01 0.03 -0.07 -0.01 0.01 -0.03 -0.06 -0.09 -0.02 17 6 -0.00 0.01 -0.01 0.01 0.00 0.01 0.05 -0.01 0.02 18 6 0.01 -0.02 0.06 0.01 -0.01 0.03 -0.06 0.08 0.05 19 6 0.01 -0.03 0.07 0.00 -0.01 0.03 -0.02 0.05 0.01 20 1 -0.07 0.16 -0.46 -0.05 0.07 -0.17 -0.02 0.02 0.11 21 1 -0.05 0.14 -0.40 -0.03 0.08 -0.23 -0.16 0.06 -0.05 22 1 0.01 -0.02 0.07 0.00 0.03 -0.04 0.02 0.05 -0.14 23 1 0.07 -0.16 0.48 0.01 -0.06 0.18 -0.15 -0.04 -0.01 24 1 0.07 -0.12 0.40 0.04 -0.07 0.21 -0.02 -0.09 0.10 25 8 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.18 -0.01 26 1 0.01 -0.01 -0.10 -0.01 0.06 0.33 -0.02 0.42 -0.09 27 1 -0.00 -0.00 -0.03 -0.01 0.02 0.13 0.34 -0.33 0.01 28 1 0.00 -0.00 -0.03 -0.01 0.02 0.08 0.04 -0.01 0.03 29 1 0.01 -0.01 -0.10 -0.02 0.04 0.30 -0.04 -0.09 -0.05 30 1 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.03 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 37 38 39 A A A Frequencies -- 953.4203 958.9265 986.8964 Red. masses -- 1.4414 1.3147 1.3582 Frc consts -- 0.7720 0.7123 0.7794 IR Inten -- 4.2371 1.0159 2.1329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.01 0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 -0.01 -0.13 0.00 0.00 -0.00 6 6 -0.01 0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 11 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 12 6 -0.01 -0.00 -0.02 0.00 -0.01 -0.02 -0.00 0.00 0.00 13 6 0.03 0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.01 14 6 0.01 0.03 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.01 15 6 0.00 -0.03 0.07 -0.00 -0.00 0.01 -0.01 0.04 -0.09 16 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.07 17 6 -0.00 0.04 -0.10 0.00 0.00 -0.01 0.01 -0.00 0.02 18 6 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.03 -0.09 19 6 0.01 -0.03 0.10 -0.00 -0.00 0.01 0.01 -0.04 0.07 20 1 -0.12 0.22 -0.54 -0.02 0.02 -0.04 -0.07 0.14 -0.40 21 1 -0.00 -0.04 0.11 0.00 -0.00 -0.00 0.09 -0.17 0.50 22 1 0.09 -0.17 0.55 0.01 -0.01 0.05 -0.02 0.06 -0.14 23 1 -0.04 0.03 -0.08 -0.01 0.00 0.00 -0.06 0.13 -0.39 24 1 -0.10 0.12 -0.45 -0.01 0.01 -0.04 0.12 -0.13 0.52 25 8 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 -0.01 0.00 0.04 -0.00 0.03 0.18 0.01 0.01 -0.01 27 1 -0.02 -0.00 0.06 -0.00 -0.02 -0.12 0.00 0.00 0.03 28 1 0.01 -0.00 -0.07 -0.07 0.09 0.78 -0.00 0.00 0.02 29 1 0.01 0.00 0.06 0.05 -0.06 -0.53 0.00 -0.00 -0.01 30 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 31 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1005.4448 1011.9064 1015.4359 Red. masses -- 1.2751 1.3397 5.0984 Frc consts -- 0.7595 0.8083 3.0973 IR Inten -- 1.9743 9.6970 33.4663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 6 6 -0.00 0.00 0.03 0.01 -0.01 0.00 -0.02 0.01 -0.02 7 6 0.01 -0.02 -0.13 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.01 0.01 0.08 0.00 0.01 -0.00 0.00 -0.01 0.00 9 1 0.04 -0.05 -0.48 0.01 0.02 0.01 -0.01 -0.01 0.01 10 1 -0.07 0.07 0.85 0.00 -0.00 -0.03 0.01 -0.01 -0.01 11 6 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.02 0.00 0.05 12 6 0.00 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.05 -0.02 13 6 -0.01 -0.00 0.00 -0.04 -0.03 -0.00 0.05 0.04 -0.03 14 6 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.05 0.00 0.01 15 6 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.14 0.29 0.10 16 6 0.00 0.00 0.00 0.03 -0.01 0.09 -0.04 -0.10 -0.00 17 6 0.00 0.00 -0.00 -0.03 0.03 -0.08 0.30 0.02 -0.06 18 6 0.00 -0.00 -0.00 0.02 -0.04 0.06 -0.03 0.07 0.05 19 6 -0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.17 -0.30 -0.10 20 1 -0.00 -0.00 0.00 0.06 -0.07 0.21 -0.06 -0.40 0.02 21 1 0.00 -0.00 -0.01 -0.05 0.13 -0.42 0.01 0.15 -0.10 22 1 0.00 -0.01 0.01 0.05 -0.19 0.52 0.34 -0.02 0.11 23 1 0.00 0.01 -0.01 -0.04 0.18 -0.51 -0.03 -0.05 -0.16 24 1 0.00 0.00 0.01 0.08 -0.09 0.32 -0.05 0.31 0.20 25 8 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 26 1 0.00 0.02 0.06 0.02 0.04 -0.02 -0.04 -0.06 0.16 27 1 0.01 -0.00 -0.02 0.05 0.01 0.03 -0.06 -0.05 -0.30 28 1 -0.00 0.01 0.03 -0.00 0.00 0.01 0.01 -0.01 -0.07 29 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.02 0.03 30 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1022.8245 1025.2978 1029.2421 Red. masses -- 4.7783 1.3155 3.0336 Frc consts -- 2.9453 0.8148 1.8934 IR Inten -- 191.4044 0.9359 28.5561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.00 2 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.00 3 6 0.02 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.01 0.00 4 6 0.11 0.11 -0.00 -0.00 0.00 0.01 -0.08 -0.17 0.01 5 6 -0.02 -0.07 0.01 0.00 -0.00 -0.03 0.05 0.18 -0.02 6 6 -0.10 0.04 -0.02 -0.00 0.00 0.03 -0.00 0.01 -0.00 7 6 0.05 0.06 -0.01 0.00 0.00 0.00 -0.11 -0.17 0.01 8 6 -0.02 -0.14 0.02 -0.00 0.00 -0.00 0.07 0.17 -0.01 9 1 -0.20 -0.17 -0.03 -0.00 -0.00 -0.02 0.44 0.21 0.02 10 1 -0.01 0.12 0.06 0.00 0.00 0.03 0.02 -0.37 0.04 11 6 -0.10 -0.04 0.01 0.01 -0.02 -0.13 -0.04 -0.00 0.00 12 6 0.02 -0.14 0.04 -0.00 0.01 0.08 -0.00 -0.06 0.01 13 6 0.22 0.17 -0.07 0.01 0.00 0.01 0.07 0.06 -0.02 14 6 0.19 0.02 0.03 0.00 0.00 -0.00 0.07 0.01 0.01 15 6 0.06 -0.10 -0.08 -0.01 0.03 0.02 0.02 -0.03 -0.02 16 6 -0.11 -0.19 -0.02 -0.00 -0.02 -0.01 -0.04 -0.07 -0.01 17 6 -0.11 0.03 0.00 0.02 -0.00 -0.00 -0.03 0.01 0.01 18 6 -0.06 0.12 0.08 -0.01 0.02 0.01 -0.02 0.05 0.02 19 6 0.04 0.05 -0.02 -0.01 -0.03 -0.01 0.01 0.01 -0.01 20 1 0.06 -0.00 0.17 0.06 -0.07 -0.01 0.02 -0.00 0.03 21 1 -0.00 0.23 -0.08 -0.00 0.03 -0.01 0.02 0.08 0.00 22 1 -0.10 0.08 0.19 0.02 -0.01 -0.01 -0.04 0.04 0.04 23 1 -0.19 -0.11 -0.20 0.03 -0.04 0.00 -0.05 -0.06 -0.04 24 1 0.16 -0.16 0.17 -0.00 0.05 -0.01 0.06 -0.03 0.03 25 8 -0.09 0.07 0.01 -0.00 0.00 -0.00 -0.03 0.03 0.00 26 1 -0.12 -0.28 -0.02 -0.02 -0.11 -0.53 -0.08 -0.12 0.00 27 1 -0.29 -0.03 -0.06 -0.04 0.12 0.79 -0.14 0.01 -0.03 28 1 -0.11 -0.08 -0.01 -0.01 0.02 0.15 0.34 0.21 -0.01 29 1 0.02 0.24 -0.02 0.01 -0.01 -0.06 0.12 -0.44 0.07 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.04 -0.00 31 1 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 32 1 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 46 47 48 A A A Frequencies -- 1056.4120 1061.9638 1114.8279 Red. masses -- 5.5909 2.0684 1.5745 Frc consts -- 3.6762 1.3744 1.1530 IR Inten -- 149.9012 52.7984 7.5249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 -0.21 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 2 8 0.30 0.20 0.00 -0.04 -0.03 -0.00 0.00 0.00 0.00 3 6 0.19 -0.06 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 4 6 0.02 0.05 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 5 6 -0.03 0.06 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 7 6 -0.12 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.08 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 9 1 -0.34 -0.13 -0.03 0.06 0.01 0.00 -0.02 0.00 -0.00 10 1 -0.25 0.16 -0.01 0.04 -0.05 0.01 -0.01 0.01 -0.00 11 6 0.01 -0.03 -0.00 -0.03 -0.02 -0.01 0.01 0.00 -0.00 12 6 0.01 0.02 0.00 0.01 -0.04 0.02 -0.01 0.01 0.01 13 6 0.01 -0.00 0.00 0.09 0.06 -0.02 -0.01 -0.01 -0.01 14 6 -0.01 -0.00 -0.00 0.04 0.01 0.01 -0.04 0.05 0.02 15 6 -0.03 -0.01 -0.01 -0.04 -0.06 -0.03 0.10 -0.03 -0.01 16 6 0.01 0.07 0.02 -0.01 0.12 0.05 -0.05 -0.04 -0.01 17 6 0.06 -0.00 -0.01 0.14 0.01 -0.02 -0.00 0.08 0.03 18 6 0.00 -0.06 -0.02 -0.00 -0.14 -0.04 0.06 -0.07 -0.03 19 6 -0.02 0.02 0.01 -0.05 0.05 0.01 -0.11 -0.05 -0.00 20 1 -0.10 0.06 0.06 -0.32 0.17 0.18 -0.37 0.08 0.11 21 1 -0.13 -0.14 -0.04 -0.32 -0.31 -0.09 0.27 0.04 -0.03 22 1 0.07 -0.02 -0.01 0.16 0.04 -0.00 0.01 0.53 0.18 23 1 -0.10 0.14 0.04 -0.36 0.33 0.11 -0.25 0.06 0.07 24 1 -0.15 -0.10 0.02 -0.34 -0.28 0.06 0.52 0.23 -0.06 25 8 0.01 -0.01 -0.00 -0.03 0.02 0.00 0.01 -0.02 0.00 26 1 0.04 0.04 -0.05 -0.08 -0.13 -0.09 -0.04 -0.03 -0.06 27 1 0.01 -0.03 0.05 -0.09 0.00 0.05 0.04 0.00 0.02 28 1 -0.11 0.05 -0.01 0.04 0.01 0.01 -0.02 -0.00 0.00 29 1 -0.10 0.23 -0.04 0.04 -0.05 0.01 -0.01 0.01 -0.00 30 1 -0.21 -0.10 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 31 1 -0.22 -0.14 0.03 0.03 0.02 -0.00 -0.00 -0.00 0.00 32 1 -0.22 -0.15 -0.03 0.03 0.02 0.01 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1148.5676 1180.0189 1189.0922 Red. masses -- 1.3813 1.2687 1.0994 Frc consts -- 1.0736 1.0409 0.9159 IR Inten -- 43.3510 1.5445 13.4458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.02 0.13 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 0.01 -0.01 -0.06 0.00 -0.00 0.00 3 6 0.00 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.03 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.08 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.06 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.59 0.02 0.05 0.00 -0.00 -0.01 -0.00 0.00 -0.00 10 1 -0.37 0.42 -0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 14 6 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 16 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.03 -0.01 17 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 0.02 18 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 20 1 -0.04 0.03 0.01 -0.00 0.00 0.00 0.05 -0.03 -0.02 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.34 -0.19 -0.01 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.64 0.21 23 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.47 -0.26 -0.16 24 1 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.23 -0.14 0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.04 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 27 1 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 1 0.28 -0.06 0.03 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 29 1 -0.31 0.28 -0.06 0.00 -0.00 -0.02 0.01 -0.02 0.00 30 1 0.10 0.07 0.00 0.02 -0.03 -0.28 0.00 0.00 0.00 31 1 -0.07 0.01 0.01 -0.50 -0.41 -0.17 0.00 0.00 0.00 32 1 -0.07 0.01 -0.02 0.54 0.37 -0.17 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 1202.1685 1213.7035 1215.0232 Red. masses -- 1.4631 1.2297 1.3381 Frc consts -- 1.2458 1.0673 1.1639 IR Inten -- 493.4211 177.4535 23.3700 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.04 -0.00 0.07 -0.11 0.02 2 8 -0.03 -0.00 -0.00 -0.03 -0.01 -0.00 -0.02 0.06 -0.01 3 6 0.03 -0.01 0.00 0.05 -0.03 0.01 -0.03 0.05 -0.01 4 6 0.01 0.02 -0.00 -0.02 0.03 -0.01 -0.02 -0.01 -0.00 5 6 0.03 0.02 0.00 0.04 0.02 0.00 0.03 -0.01 0.00 6 6 -0.11 0.05 -0.02 -0.04 0.02 -0.01 0.00 0.01 -0.00 7 6 -0.02 -0.01 -0.00 -0.01 -0.03 0.00 0.03 -0.02 0.01 8 6 0.01 -0.04 0.01 -0.00 -0.02 0.00 -0.03 0.00 -0.00 9 1 0.03 -0.04 0.01 -0.22 -0.04 -0.01 -0.25 -0.02 -0.02 10 1 0.06 -0.13 0.02 0.10 -0.19 0.03 0.16 -0.20 0.03 11 6 -0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 12 6 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 13 6 0.05 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.08 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.02 0.01 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.03 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 17 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.02 -0.04 -0.01 0.04 0.01 -0.00 0.00 0.00 0.00 19 6 0.04 -0.02 -0.01 -0.04 0.01 0.01 -0.00 0.00 0.00 20 1 0.43 -0.22 -0.15 -0.27 0.13 0.10 -0.04 0.02 0.01 21 1 -0.36 -0.22 -0.02 0.34 0.18 0.01 0.04 0.02 0.00 22 1 -0.01 0.08 0.03 0.00 -0.04 -0.01 0.00 -0.00 -0.00 23 1 -0.14 0.11 0.06 0.22 -0.11 -0.07 0.03 -0.02 -0.01 24 1 0.34 0.22 -0.01 -0.25 -0.15 0.00 -0.04 -0.02 -0.00 25 8 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 26 1 0.16 0.11 0.00 0.03 0.01 -0.03 -0.01 -0.01 -0.00 27 1 0.03 -0.05 0.00 0.06 -0.02 0.01 0.02 -0.00 0.00 28 1 0.43 0.06 0.03 0.45 0.06 0.03 0.24 0.01 0.02 29 1 -0.13 0.21 -0.04 -0.27 0.36 -0.07 -0.04 0.00 -0.00 30 1 -0.04 -0.04 -0.00 -0.17 -0.14 0.00 0.53 0.40 -0.00 31 1 -0.00 -0.01 -0.01 0.09 -0.02 -0.02 -0.40 0.05 0.04 32 1 0.00 0.00 0.01 0.09 -0.01 0.03 -0.38 0.04 -0.12 55 56 57 A A A Frequencies -- 1224.2651 1248.6095 1298.0543 Red. masses -- 1.8996 3.1102 3.3291 Frc consts -- 1.6775 2.8569 3.3049 IR Inten -- 1.0967 474.2725 382.6810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.00 -0.01 0.00 -0.00 0.10 0.03 0.01 2 8 -0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.18 0.05 -0.02 3 6 0.04 -0.01 0.00 -0.02 0.00 -0.00 0.29 -0.03 0.03 4 6 -0.08 -0.00 -0.01 0.02 0.02 -0.00 0.08 -0.12 0.02 5 6 0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.11 0.04 -0.01 6 6 0.19 -0.05 0.02 -0.11 0.04 -0.01 0.04 0.13 -0.01 7 6 0.03 -0.06 0.01 -0.01 0.01 -0.00 -0.04 -0.09 0.01 8 6 -0.04 0.05 -0.01 0.01 -0.03 0.00 0.00 -0.03 0.00 9 1 -0.53 -0.00 -0.05 0.09 -0.02 0.01 -0.11 -0.05 -0.00 10 1 0.08 -0.12 0.01 0.09 -0.13 0.02 -0.23 0.14 -0.03 11 6 0.01 0.06 -0.01 0.03 0.00 -0.00 0.00 -0.02 0.00 12 6 -0.07 -0.02 -0.00 0.03 0.02 -0.00 0.01 0.03 -0.00 13 6 -0.03 -0.01 0.00 -0.24 -0.11 0.04 -0.02 0.00 0.01 14 6 0.08 -0.01 -0.01 0.28 -0.00 -0.05 0.01 0.00 -0.00 15 6 0.03 0.01 0.00 0.06 0.02 -0.00 0.01 0.00 -0.00 16 6 -0.03 -0.00 0.00 -0.07 -0.05 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 18 6 -0.04 0.01 0.01 -0.07 0.04 0.02 0.00 -0.00 0.00 19 6 0.04 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 20 1 0.13 -0.04 -0.06 -0.26 0.14 0.10 -0.02 0.00 0.01 21 1 -0.33 -0.15 0.00 -0.27 -0.06 0.01 0.03 0.02 -0.00 22 1 -0.00 0.03 0.01 0.01 0.07 0.02 0.00 0.02 0.01 23 1 -0.21 0.09 0.06 -0.37 0.11 0.08 -0.02 0.00 0.00 24 1 0.14 0.08 0.00 -0.04 -0.05 0.01 -0.03 -0.02 -0.00 25 8 -0.01 0.02 0.00 0.02 0.00 -0.00 0.01 -0.02 -0.00 26 1 -0.27 -0.16 0.06 0.47 0.36 -0.07 0.28 0.22 -0.05 27 1 -0.05 0.08 -0.02 0.15 -0.01 0.03 -0.35 0.03 -0.01 28 1 0.02 -0.02 0.01 0.23 0.04 0.02 -0.57 0.01 -0.05 29 1 -0.34 0.34 -0.07 0.05 -0.02 0.01 -0.05 0.07 -0.01 30 1 -0.12 -0.11 0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.01 31 1 0.06 -0.01 -0.01 0.03 0.00 0.00 -0.25 0.01 -0.04 32 1 0.06 -0.00 0.02 0.03 0.00 0.00 -0.25 0.01 -0.01 58 59 60 A A A Frequencies -- 1322.2612 1346.3692 1355.5199 Red. masses -- 1.7072 2.1919 1.8561 Frc consts -- 1.7586 2.3410 2.0093 IR Inten -- 197.1771 13.3541 94.5067 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 2 8 -0.07 0.02 -0.01 -0.01 -0.00 -0.00 0.02 -0.05 0.01 3 6 0.08 -0.06 0.01 0.01 0.01 -0.00 0.04 0.21 -0.02 4 6 0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.00 5 6 0.01 0.06 -0.01 0.00 0.01 -0.00 -0.09 -0.04 -0.00 6 6 -0.09 -0.13 0.01 0.00 -0.04 0.01 0.01 0.03 -0.00 7 6 -0.02 0.04 -0.01 0.01 -0.00 0.00 0.05 -0.09 0.01 8 6 0.07 0.01 0.01 0.02 0.01 0.00 -0.02 -0.03 0.00 9 1 -0.14 -0.02 -0.01 -0.12 -0.01 -0.01 -0.45 -0.08 -0.03 10 1 -0.31 0.43 -0.07 -0.10 0.14 -0.02 -0.25 0.33 -0.05 11 6 0.04 0.03 -0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 12 6 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 13 6 -0.02 -0.00 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.00 14 6 0.02 -0.03 -0.01 0.00 0.24 0.07 -0.01 -0.03 -0.01 15 6 0.00 0.01 0.00 -0.03 -0.04 -0.01 0.01 0.01 0.00 16 6 -0.01 0.00 0.00 0.09 -0.07 -0.04 -0.02 0.01 0.01 17 6 -0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.02 -0.01 18 6 0.00 0.01 0.00 -0.10 -0.08 -0.01 0.02 0.01 0.00 19 6 0.01 0.00 -0.00 0.03 -0.05 -0.02 -0.02 0.01 0.01 20 1 -0.06 0.04 0.01 0.42 -0.26 -0.16 -0.01 0.00 0.01 21 1 -0.09 -0.04 0.00 0.34 0.16 0.01 -0.02 -0.01 -0.00 22 1 -0.00 -0.02 -0.01 -0.00 0.09 0.03 0.00 0.01 0.00 23 1 0.02 -0.02 -0.01 -0.38 0.18 0.11 0.04 -0.02 -0.01 24 1 0.05 0.03 0.00 -0.39 -0.26 -0.01 0.02 0.01 0.00 25 8 -0.01 0.02 -0.00 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 26 1 -0.34 -0.27 0.05 0.05 0.05 0.01 0.08 0.06 -0.01 27 1 0.57 -0.05 0.03 0.07 0.01 -0.01 -0.09 0.01 -0.00 28 1 0.19 0.09 0.01 0.09 0.01 0.01 0.51 0.01 0.04 29 1 0.13 -0.13 0.03 0.04 -0.06 0.01 0.26 -0.39 0.07 30 1 0.04 0.01 0.00 0.00 0.00 -0.00 -0.06 -0.01 -0.00 31 1 -0.11 -0.00 -0.02 0.00 -0.00 -0.00 0.13 -0.02 -0.01 32 1 -0.11 -0.00 -0.00 0.00 -0.00 0.00 0.12 -0.02 0.03 61 62 63 A A A Frequencies -- 1364.9793 1398.4401 1470.6215 Red. masses -- 2.4457 1.7703 2.8857 Frc consts -- 2.6847 2.0398 3.6770 IR Inten -- 5.0247 71.7900 120.4226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.02 0.00 2 8 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.02 0.02 -0.00 3 6 -0.01 -0.02 0.00 0.03 0.07 -0.01 -0.07 -0.06 0.00 4 6 -0.01 0.01 -0.00 0.06 -0.06 0.01 0.16 -0.10 0.03 5 6 0.02 0.01 0.00 -0.09 -0.01 -0.01 -0.12 0.10 -0.02 6 6 0.00 -0.03 0.00 0.00 0.14 -0.02 -0.00 -0.13 0.01 7 6 -0.00 0.01 -0.00 0.03 -0.02 0.00 0.17 -0.05 0.02 8 6 0.01 0.01 0.00 -0.12 -0.04 -0.01 -0.17 0.08 -0.02 9 1 -0.00 0.01 -0.00 0.29 0.01 0.03 0.28 0.15 0.01 10 1 -0.01 0.02 -0.00 0.18 -0.22 0.04 -0.12 0.38 -0.05 11 6 -0.01 0.01 -0.00 0.08 -0.04 0.01 -0.09 0.06 -0.01 12 6 -0.01 -0.01 0.00 -0.04 -0.00 -0.00 0.02 -0.03 0.01 13 6 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.00 14 6 -0.00 -0.04 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 15 6 0.18 0.08 -0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 16 6 -0.10 0.03 0.03 0.01 -0.01 -0.00 -0.02 0.01 0.01 17 6 -0.01 -0.17 -0.06 -0.01 -0.01 -0.00 0.01 0.01 0.00 18 6 0.10 0.05 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 19 6 -0.16 0.06 0.05 0.00 -0.00 -0.00 -0.02 -0.00 0.00 20 1 0.49 -0.28 -0.19 0.07 -0.03 -0.04 0.01 -0.02 0.00 21 1 0.14 0.07 -0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 22 1 0.00 0.36 0.13 -0.00 0.05 0.02 0.00 -0.07 -0.03 23 1 -0.20 0.09 0.06 -0.08 0.04 0.02 0.08 -0.05 -0.03 24 1 -0.44 -0.29 -0.02 -0.09 -0.05 -0.00 0.04 0.01 -0.00 25 8 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 26 1 0.05 0.04 0.01 -0.46 -0.31 0.07 0.30 0.17 -0.04 27 1 -0.00 0.01 -0.01 0.63 -0.12 0.04 0.09 0.03 0.00 28 1 -0.03 0.00 -0.00 -0.05 -0.00 -0.01 0.25 0.15 0.00 29 1 -0.02 0.02 -0.00 -0.03 0.05 -0.01 -0.25 0.47 -0.08 30 1 0.01 0.01 0.00 -0.05 -0.04 0.00 -0.01 -0.03 0.01 31 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.13 0.08 32 1 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 0.11 -0.11 64 65 66 A A A Frequencies -- 1487.6819 1495.7708 1507.1510 Red. masses -- 2.1113 1.2087 1.6117 Frc consts -- 2.7531 1.5933 2.1570 IR Inten -- 23.7440 34.0981 169.5562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.08 -0.05 -0.00 0.00 0.01 -0.00 2 8 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.01 -0.01 0.00 3 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 -0.00 4 6 0.03 -0.01 0.00 0.02 -0.04 0.01 -0.04 -0.01 -0.00 5 6 -0.03 0.01 -0.00 0.02 0.02 -0.00 0.05 -0.01 0.01 6 6 -0.01 -0.03 0.00 -0.02 0.02 -0.00 0.03 0.03 -0.00 7 6 0.02 0.00 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 8 6 -0.01 0.01 -0.00 0.05 0.00 0.00 0.01 -0.00 0.00 9 1 0.04 0.02 0.00 -0.13 -0.02 -0.01 -0.06 -0.01 -0.00 10 1 -0.01 0.05 -0.01 -0.06 0.03 -0.01 -0.01 -0.02 0.00 11 6 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.06 0.05 -0.01 12 6 0.05 0.05 -0.01 0.00 -0.00 0.00 -0.09 -0.11 0.02 13 6 0.01 -0.03 0.01 0.00 -0.00 -0.00 0.06 0.04 -0.00 14 6 -0.01 -0.14 -0.04 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 15 6 -0.06 0.06 0.03 -0.00 0.00 0.00 -0.05 -0.01 0.00 16 6 0.14 -0.00 -0.02 0.00 0.00 -0.00 0.02 0.03 0.01 17 6 -0.00 -0.10 -0.03 -0.00 -0.00 -0.00 0.02 -0.04 -0.01 18 6 -0.14 -0.00 0.02 -0.00 -0.00 0.00 -0.06 -0.02 0.00 19 6 0.08 0.05 0.01 0.00 0.00 0.00 0.01 0.04 0.01 20 1 -0.08 0.15 0.06 0.00 0.00 0.00 0.03 0.03 0.02 21 1 0.31 0.26 0.05 0.00 0.00 0.00 0.18 0.12 0.01 22 1 0.01 0.56 0.19 0.00 0.01 0.00 0.03 0.17 0.05 23 1 -0.32 0.25 0.13 -0.00 0.00 0.00 0.03 0.03 0.01 24 1 0.04 0.14 0.03 0.00 0.00 0.00 0.13 0.10 0.01 25 8 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 26 1 -0.17 -0.12 0.03 -0.01 -0.01 0.00 0.50 0.33 -0.08 27 1 -0.28 0.02 -0.01 0.10 -0.02 0.01 0.64 -0.04 0.04 28 1 0.11 0.03 0.01 -0.16 0.01 -0.01 -0.20 -0.04 -0.01 29 1 -0.01 0.05 -0.01 -0.11 0.13 -0.03 -0.03 -0.03 0.00 30 1 0.00 -0.00 0.00 0.36 0.43 -0.02 -0.02 -0.02 -0.00 31 1 0.00 0.03 0.02 0.47 0.19 0.20 -0.03 -0.08 -0.05 32 1 0.01 0.03 -0.03 0.50 0.14 -0.15 -0.05 -0.06 0.06 67 68 69 A A A Frequencies -- 1513.5549 1523.8169 1538.8916 Red. masses -- 1.0467 1.0665 2.0968 Frc consts -- 1.4127 1.4590 2.9256 IR Inten -- 9.2554 54.6570 1.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.03 -0.05 0.01 -0.00 -0.00 0.00 2 8 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 4 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 5 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 7 6 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 8 6 0.00 -0.00 0.00 0.03 -0.01 0.00 -0.01 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.04 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 0.02 -0.01 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.10 -0.02 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.10 0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.01 -0.02 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.09 -0.02 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.08 0.04 20 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.43 -0.17 -0.14 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.17 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 -0.01 23 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.41 -0.17 -0.11 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.16 -0.01 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.17 -0.11 0.04 27 1 0.00 -0.00 0.00 0.05 -0.01 0.00 -0.15 0.01 -0.01 28 1 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.07 0.01 0.01 29 1 0.00 -0.01 -0.02 0.02 -0.04 0.01 0.03 -0.02 0.01 30 1 -0.07 0.08 0.71 -0.25 -0.32 0.01 0.02 0.02 -0.00 31 1 -0.45 0.20 0.01 -0.12 0.55 0.29 0.02 0.02 0.01 32 1 0.43 -0.18 0.13 -0.07 0.47 -0.43 0.02 0.01 -0.01 70 71 72 A A A Frequencies -- 1559.2609 1584.6721 1620.0202 Red. masses -- 2.3577 6.5869 5.6273 Frc consts -- 3.3774 9.7457 8.7015 IR Inten -- 214.5017 851.9952 361.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 -0.02 -0.03 0.00 -0.02 0.00 -0.00 2 8 -0.05 0.01 -0.01 0.02 0.03 -0.00 0.01 -0.03 0.00 3 6 0.16 -0.07 0.02 -0.08 -0.26 0.02 0.12 0.24 -0.02 4 6 -0.03 0.11 -0.02 -0.01 0.19 -0.02 -0.06 -0.14 0.01 5 6 -0.11 -0.03 -0.01 -0.08 -0.08 0.00 0.19 0.09 0.01 6 6 0.13 -0.09 0.02 -0.06 0.18 -0.03 -0.17 -0.20 0.01 7 6 -0.04 0.12 -0.02 0.13 -0.19 0.03 0.05 0.13 -0.01 8 6 -0.11 -0.05 -0.00 -0.01 0.14 -0.02 -0.17 -0.11 -0.00 9 1 0.38 -0.00 0.04 0.02 0.17 -0.02 0.24 -0.07 0.03 10 1 0.28 -0.30 0.05 -0.24 0.29 -0.04 0.18 -0.03 0.02 11 6 -0.02 0.04 -0.01 0.33 0.02 0.01 0.20 0.04 0.00 12 6 -0.05 -0.03 0.01 -0.26 -0.10 0.01 -0.14 -0.06 0.01 13 6 0.03 -0.00 -0.00 -0.05 0.22 0.01 -0.06 0.17 0.00 14 6 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.05 0.02 15 6 0.00 0.01 0.00 -0.03 -0.00 0.00 -0.05 -0.04 -0.01 16 6 0.01 -0.01 -0.00 0.03 0.01 -0.00 0.02 0.04 0.01 17 6 -0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.02 -0.10 -0.03 18 6 0.01 0.00 0.00 0.01 0.03 0.01 0.03 0.06 0.02 19 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.04 -0.02 20 1 -0.04 0.02 0.02 -0.06 0.03 0.02 -0.10 0.02 0.02 21 1 -0.02 -0.01 -0.00 -0.04 0.00 0.01 -0.09 0.00 0.01 22 1 -0.01 0.00 0.00 -0.01 0.08 0.03 -0.01 0.16 0.05 23 1 -0.02 0.01 0.01 -0.04 0.05 0.02 0.01 0.05 0.02 24 1 -0.02 -0.01 -0.00 0.01 0.02 0.01 0.08 0.04 0.00 25 8 -0.01 0.01 0.00 0.05 -0.12 -0.01 0.05 -0.10 -0.00 26 1 0.18 0.13 -0.03 0.02 0.13 -0.06 0.01 0.06 -0.04 27 1 -0.02 0.04 -0.01 -0.33 0.12 -0.04 -0.48 0.14 -0.05 28 1 0.44 0.01 0.04 0.19 -0.06 0.02 -0.34 0.05 -0.04 29 1 0.28 -0.29 0.06 0.26 -0.15 0.04 -0.20 0.02 -0.02 30 1 0.11 0.14 -0.01 0.08 0.08 -0.00 -0.05 -0.03 -0.00 31 1 0.17 0.13 0.11 0.06 0.07 0.06 0.03 0.05 0.03 32 1 0.19 0.11 -0.11 0.07 0.05 -0.07 0.04 0.04 -0.04 73 74 75 A A A Frequencies -- 1633.1258 1653.2312 1664.7379 Red. masses -- 5.3192 5.4572 5.6842 Frc consts -- 8.3586 8.7879 9.2813 IR Inten -- 130.6699 108.1794 107.2736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 3 6 0.03 0.04 -0.00 -0.02 -0.00 -0.00 -0.17 0.07 -0.02 4 6 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.22 -0.16 0.04 5 6 0.06 0.02 0.00 -0.04 -0.00 -0.00 -0.26 0.05 -0.03 6 6 -0.07 -0.04 -0.00 0.03 0.00 0.00 0.10 -0.07 0.02 7 6 0.04 0.01 0.00 -0.03 0.02 -0.00 -0.21 0.17 -0.04 8 6 -0.06 -0.01 -0.00 0.04 -0.00 0.00 0.28 -0.05 0.03 9 1 0.07 0.00 0.01 -0.04 -0.01 -0.00 -0.29 -0.13 -0.01 10 1 0.01 0.05 -0.00 0.02 -0.06 0.01 0.14 -0.32 0.05 11 6 0.11 0.01 0.00 -0.04 -0.00 -0.00 0.17 0.03 0.00 12 6 -0.08 -0.03 -0.00 0.03 0.00 -0.00 -0.17 -0.07 0.01 13 6 0.04 -0.00 0.01 -0.04 0.04 0.00 0.02 0.07 -0.00 14 6 0.00 -0.25 -0.08 0.18 -0.02 -0.03 -0.02 -0.01 -0.00 15 6 0.10 0.16 0.04 -0.28 -0.06 0.02 0.03 0.01 0.00 16 6 0.04 -0.18 -0.06 0.28 -0.07 -0.06 -0.02 -0.00 0.00 17 6 0.02 0.33 0.11 -0.14 0.01 0.02 0.01 0.01 0.00 18 6 -0.07 -0.19 -0.06 0.27 0.06 -0.02 -0.03 -0.01 -0.00 19 6 -0.10 0.17 0.07 -0.28 0.08 0.07 0.02 0.00 -0.00 20 1 0.33 -0.05 -0.07 0.30 -0.23 -0.13 -0.02 0.02 0.01 21 1 0.24 -0.04 -0.05 -0.24 -0.23 -0.05 0.03 0.02 0.00 22 1 -0.00 -0.48 -0.16 -0.16 -0.01 0.02 0.01 -0.01 -0.00 23 1 -0.19 -0.07 0.00 -0.27 0.23 0.11 0.01 -0.02 -0.01 24 1 -0.26 -0.05 0.02 0.25 0.26 0.05 -0.04 -0.02 -0.00 25 8 -0.02 0.02 -0.00 0.01 -0.02 0.00 0.01 -0.03 -0.00 26 1 0.05 0.08 -0.00 -0.05 -0.06 0.02 0.09 0.13 -0.03 27 1 -0.18 0.06 -0.02 0.07 -0.02 0.01 -0.16 0.08 -0.02 28 1 -0.10 0.00 -0.01 0.05 0.01 0.00 0.33 0.11 0.02 29 1 -0.04 -0.01 -0.00 -0.00 0.03 -0.00 -0.13 0.32 -0.05 30 1 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.06 0.00 31 1 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.09 -0.07 -0.06 32 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.10 -0.05 0.06 76 77 78 A A A Frequencies -- 1707.6642 3046.3510 3113.6232 Red. masses -- 7.9930 1.0330 1.1078 Frc consts -- 13.7329 5.6485 6.3277 IR Inten -- 298.7336 99.7006 45.2042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.00 0.01 -0.01 -0.09 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.10 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.04 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.09 -0.16 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.25 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.22 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.26 0.49 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.12 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.06 0.07 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.02 0.05 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.06 -0.04 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.01 0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.07 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 0.02 -0.06 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.12 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 8 0.16 -0.31 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.26 -0.36 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 0.35 -0.11 0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 1 0.02 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 -0.24 0.22 -0.05 -0.00 0.00 -0.02 31 1 -0.00 -0.00 -0.00 -0.08 -0.30 0.58 -0.08 -0.34 0.61 32 1 -0.00 -0.00 0.00 0.01 -0.43 -0.51 -0.02 0.47 0.52 79 80 81 A A A Frequencies -- 3141.2203 3172.9828 3189.8096 Red. masses -- 1.0858 1.1021 1.0895 Frc consts -- 6.3123 6.5375 6.5311 IR Inten -- 21.0905 31.4558 18.9445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.06 0.07 -0.01 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 5 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.08 0.01 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.05 -0.01 10 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 11 6 -0.01 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.03 0.01 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.02 22 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.01 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 25 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.10 -0.14 0.02 0.00 -0.00 0.00 0.03 -0.04 0.01 27 1 0.15 0.96 -0.15 -0.00 -0.00 0.00 0.00 0.05 -0.01 28 1 0.01 -0.06 0.01 0.00 -0.02 0.00 -0.08 0.96 -0.12 29 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.12 -0.10 0.00 30 1 0.00 0.00 0.00 0.69 -0.63 0.14 0.02 -0.02 0.00 31 1 0.00 0.00 -0.00 -0.03 -0.09 0.20 -0.00 -0.00 0.01 32 1 0.00 0.00 0.00 -0.00 -0.13 -0.18 0.00 -0.01 -0.01 82 83 84 A A A Frequencies -- 3190.4423 3197.8079 3201.8676 Red. masses -- 1.0858 1.0887 1.0898 Frc consts -- 6.5116 6.5595 6.5826 IR Inten -- 1.2462 24.6634 10.4863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 10 1 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 -0.01 0.00 -0.00 -0.01 0.00 12 6 0.00 -0.01 0.00 0.03 -0.04 0.01 0.04 -0.05 0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 16 6 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.03 0.01 17 6 -0.05 -0.00 0.01 0.01 0.00 -0.00 0.02 -0.00 -0.00 18 6 0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 19 6 0.01 0.01 0.00 0.02 0.03 0.01 0.01 0.01 0.00 20 1 -0.10 -0.16 -0.04 -0.21 -0.34 -0.10 -0.06 -0.10 -0.03 21 1 -0.23 0.40 0.17 -0.21 0.37 0.16 0.22 -0.37 -0.16 22 1 0.62 0.01 -0.08 -0.12 -0.00 0.01 -0.19 -0.00 0.03 23 1 -0.27 -0.44 -0.11 0.27 0.43 0.11 -0.23 -0.37 -0.09 24 1 -0.06 0.10 0.04 0.07 -0.11 -0.04 -0.07 0.12 0.05 25 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.06 0.07 -0.01 -0.33 0.42 -0.08 -0.42 0.54 -0.10 27 1 0.00 0.03 -0.00 0.02 0.10 -0.02 0.02 0.12 -0.02 28 1 -0.01 0.12 -0.01 -0.00 0.03 -0.00 -0.00 0.02 -0.00 29 1 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 3207.5464 3210.5013 3220.3000 Red. masses -- 1.0908 1.0930 1.0923 Frc consts -- 6.6122 6.6379 6.6737 IR Inten -- 13.1777 41.4223 34.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.09 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.98 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.08 -0.06 -0.00 0.00 0.00 -0.00 0.01 0.01 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 0.02 -0.02 0.00 0.01 -0.02 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.01 16 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.06 -0.00 0.01 0.02 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.02 -0.03 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.06 -0.02 20 1 0.00 0.01 0.00 0.17 0.28 0.08 0.40 0.65 0.18 21 1 -0.00 0.00 0.00 0.17 -0.29 -0.13 -0.19 0.32 0.14 22 1 0.00 -0.00 -0.00 0.68 0.01 -0.09 -0.18 -0.01 0.02 23 1 0.00 0.00 0.00 0.18 0.30 0.08 0.01 0.01 0.00 24 1 0.00 -0.00 -0.00 0.11 -0.20 -0.08 -0.16 0.27 0.11 25 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.00 -0.18 0.23 -0.04 -0.18 0.22 -0.04 27 1 -0.00 -0.01 0.00 0.01 0.04 -0.01 0.01 0.04 -0.00 28 1 0.00 -0.06 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3224.5765 3234.9374 3256.3425 Red. masses -- 1.0937 1.0919 1.0922 Frc consts -- 6.7003 6.7326 6.8237 IR Inten -- 13.0623 18.8053 55.6388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.09 -0.01 10 1 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.79 0.59 0.02 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.04 -0.06 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.11 -0.18 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.00 21 1 0.08 -0.14 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.18 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.17 0.27 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.42 0.71 0.29 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 0.05 -0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.02 0.15 -0.02 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 0.79 0.59 0.00 -0.02 -0.01 0.00 30 1 -0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 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 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 238.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1035.892631 13022.941147 13876.091373 X 0.999998 0.001782 -0.000037 Y -0.001781 0.999985 0.005110 Z 0.000046 -0.005110 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08361 0.00665 0.00624 Rotational constants (GHZ): 1.74221 0.13858 0.13006 Zero-point vibrational energy 679514.7 (Joules/Mol) 162.40790 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.39 51.82 76.99 106.48 139.06 (Kelvin) 190.34 198.55 254.72 278.44 335.24 404.84 428.91 442.67 573.10 595.43 602.10 616.77 654.97 706.92 752.10 776.22 834.33 908.23 942.08 998.90 1022.20 1029.31 1035.26 1068.64 1131.47 1189.58 1197.93 1215.64 1247.20 1249.75 1305.95 1371.76 1379.68 1419.92 1446.61 1455.91 1460.99 1471.62 1475.17 1480.85 1519.94 1527.93 1603.99 1652.53 1697.78 1710.84 1729.65 1746.25 1748.15 1761.44 1796.47 1867.61 1902.44 1937.13 1950.29 1963.90 2012.04 2115.90 2140.44 2152.08 2168.45 2177.67 2192.43 2214.12 2243.43 2279.99 2330.85 2349.70 2378.63 2395.19 2456.95 4383.02 4479.81 4519.52 4565.21 4589.42 4590.33 4600.93 4606.77 4614.94 4619.20 4633.29 4639.45 4654.35 4685.15 Zero-point correction= 0.258813 (Hartree/Particle) Thermal correction to Energy= 0.274243 Thermal correction to Enthalpy= 0.275188 Thermal correction to Gibbs Free Energy= 0.213917 Sum of electronic and zero-point Energies= -768.305466 Sum of electronic and thermal Energies= -768.290036 Sum of electronic and thermal Enthalpies= -768.289092 Sum of electronic and thermal Free Energies= -768.350362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.090 59.475 128.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.304 Rotational 0.889 2.981 33.592 Vibrational 170.313 53.513 53.058 Vibration 1 0.593 1.986 7.046 Vibration 2 0.594 1.982 5.467 Vibration 3 0.596 1.976 4.683 Vibration 4 0.599 1.966 4.044 Vibration 5 0.603 1.952 3.521 Vibration 6 0.612 1.921 2.912 Vibration 7 0.614 1.915 2.831 Vibration 8 0.628 1.871 2.359 Vibration 9 0.635 1.849 2.194 Vibration 10 0.654 1.790 1.856 Vibration 11 0.681 1.708 1.525 Vibration 12 0.691 1.677 1.427 Vibration 13 0.698 1.659 1.375 Vibration 14 0.765 1.474 0.969 Vibration 15 0.777 1.440 0.913 Vibration 16 0.781 1.430 0.897 Vibration 17 0.790 1.408 0.863 Vibration 18 0.814 1.349 0.780 Vibration 19 0.847 1.269 0.680 Vibration 20 0.878 1.200 0.604 Vibration 21 0.895 1.163 0.566 Vibration 22 0.937 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.402633D-98 -98.395090 -226.563068 Total V=0 0.447441D+21 20.650735 47.550075 Vib (Bot) 0.569282-113 -113.244673 -260.755495 Vib (Bot) 1 0.127458D+02 1.105369 2.545205 Vib (Bot) 2 0.574644D+01 0.759399 1.748580 Vib (Bot) 3 0.386206D+01 0.586819 1.351201 Vib (Bot) 4 0.278535D+01 0.444880 1.024374 Vib (Bot) 5 0.212480D+01 0.327318 0.753678 Vib (Bot) 6 0.154012D+01 0.187554 0.431858 Vib (Bot) 7 0.147425D+01 0.168571 0.388148 Vib (Bot) 8 0.113563D+01 0.055238 0.127190 Vib (Bot) 9 0.103285D+01 0.014036 0.032319 Vib (Bot) 10 0.844174D+00 -0.073568 -0.169396 Vib (Bot) 11 0.682784D+00 -0.165717 -0.381577 Vib (Bot) 12 0.638619D+00 -0.194758 -0.448447 Vib (Bot) 13 0.615419D+00 -0.210829 -0.485452 Vib (Bot) 14 0.448014D+00 -0.348708 -0.802930 Vib (Bot) 15 0.426272D+00 -0.370314 -0.852678 Vib (Bot) 16 0.420075D+00 -0.376673 -0.867323 Vib (Bot) 17 0.406875D+00 -0.390539 -0.899249 Vib (Bot) 18 0.375103D+00 -0.425849 -0.980554 Vib (Bot) 19 0.337064D+00 -0.472287 -1.087482 Vib (Bot) 20 0.308013D+00 -0.511431 -1.177613 Vib (Bot) 21 0.293808D+00 -0.531936 -1.224828 Vib (Bot) 22 0.262809D+00 -0.580359 -1.336326 Vib (V=0) 0.632635D+06 5.801153 13.357648 Vib (V=0) 1 0.132556D+02 1.122401 2.584424 Vib (V=0) 2 0.626815D+01 0.797139 1.835481 Vib (V=0) 3 0.439429D+01 0.642889 1.480307 Vib (V=0) 4 0.332987D+01 0.522428 1.202934 Vib (V=0) 5 0.268284D+01 0.428594 0.986875 Vib (V=0) 6 0.211925D+01 0.326181 0.751061 Vib (V=0) 7 0.205673D+01 0.313177 0.721117 Vib (V=0) 8 0.174083D+01 0.240757 0.554362 Vib (V=0) 9 0.164751D+01 0.216827 0.499263 Vib (V=0) 10 0.148114D+01 0.170595 0.392810 Vib (V=0) 11 0.134628D+01 0.129136 0.297347 Vib (V=0) 12 0.131107D+01 0.117626 0.270844 Vib (V=0) 13 0.129293D+01 0.111575 0.256912 Vib (V=0) 14 0.117135D+01 0.068688 0.158161 Vib (V=0) 15 0.115704D+01 0.063350 0.145869 Vib (V=0) 16 0.115304D+01 0.061845 0.142403 Vib (V=0) 17 0.114463D+01 0.058665 0.135081 Vib (V=0) 18 0.112506D+01 0.051176 0.117838 Vib (V=0) 19 0.110300D+01 0.042577 0.098036 Vib (V=0) 20 0.108726D+01 0.036333 0.083659 Vib (V=0) 21 0.107993D+01 0.033397 0.076900 Vib (V=0) 22 0.106486D+01 0.027293 0.062845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.144408D+09 8.159591 18.788153 Rotational 0.489769D+07 6.689991 15.404274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007517 0.000000730 -0.000004059 2 8 0.000004381 -0.000000314 0.000010225 3 6 -0.000012233 -0.000001654 -0.000014842 4 6 0.000002074 -0.000000082 -0.000007620 5 6 0.000004631 0.000001711 -0.000006110 6 6 -0.000009756 0.000016378 -0.000000169 7 6 -0.000000094 -0.000010459 0.000004688 8 6 -0.000006753 0.000001863 0.000011792 9 1 -0.000001124 0.000000288 -0.000001805 10 1 0.000000989 0.000003767 -0.000000615 11 6 0.000007264 -0.000021134 0.000010096 12 6 0.000015352 0.000014709 -0.000012632 13 6 -0.000004707 -0.000013807 0.000023827 14 6 -0.000016280 0.000004058 -0.000020435 15 6 -0.000005442 -0.000000795 0.000009292 16 6 -0.000004176 0.000002550 0.000004203 17 6 0.000000479 -0.000001720 0.000006606 18 6 0.000003606 -0.000005966 -0.000006480 19 6 0.000017911 -0.000004155 0.000000452 20 1 -0.000001914 -0.000000428 0.000000488 21 1 0.000000649 0.000000630 0.000000942 22 1 0.000000875 -0.000000394 -0.000000265 23 1 0.000000229 -0.000002369 0.000000388 24 1 0.000000479 0.000000118 -0.000002663 25 8 -0.000003785 0.000008373 -0.000001793 26 1 -0.000000337 0.000003863 -0.000003155 27 1 0.000000987 -0.000004299 -0.000000088 28 1 -0.000000404 0.000002254 0.000000164 29 1 -0.000003419 0.000002592 -0.000006030 30 1 -0.000000243 0.000001299 0.000003137 31 1 0.000001494 0.000001449 0.000001277 32 1 0.000001749 0.000000942 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023827 RMS 0.000007187 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026722 RMS 0.000004742 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 --- 0.00254 0.00437 0.00477 0.00783 0.01161 Eigenvalues --- 0.01385 0.01576 0.01663 0.01764 0.01808 Eigenvalues --- 0.01840 0.01885 0.02113 0.02223 0.02235 Eigenvalues --- 0.02365 0.02402 0.02543 0.02632 0.02715 Eigenvalues --- 0.02718 0.02777 0.02785 0.02818 0.02947 Eigenvalues --- 0.03217 0.04911 0.08895 0.08964 0.10941 Eigenvalues --- 0.11081 0.11451 0.11715 0.11886 0.12202 Eigenvalues --- 0.12520 0.12781 0.12985 0.13146 0.13267 Eigenvalues --- 0.14392 0.14867 0.16834 0.18273 0.18654 Eigenvalues --- 0.18693 0.18972 0.19094 0.19367 0.19418 Eigenvalues --- 0.19554 0.20706 0.21273 0.22141 0.26753 Eigenvalues --- 0.27975 0.29292 0.31838 0.32736 0.33344 Eigenvalues --- 0.33429 0.33531 0.34932 0.35084 0.35497 Eigenvalues --- 0.35982 0.36027 0.36126 0.36277 0.36350 Eigenvalues --- 0.36369 0.36607 0.36933 0.37098 0.37354 Eigenvalues --- 0.38960 0.39903 0.42008 0.42194 0.43045 Eigenvalues --- 0.44464 0.46021 0.46647 0.46978 0.50552 Eigenvalues --- 0.50988 0.52334 0.53956 0.75370 0.91561 Angle between quadratic step and forces= 71.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046639 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69991 -0.00000 0.00000 0.00001 0.00001 2.69993 R2 2.06070 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R3 2.07098 0.00000 0.00000 -0.00000 -0.00000 2.07098 R4 2.07099 0.00000 0.00000 -0.00000 -0.00000 2.07099 R5 2.56258 -0.00002 0.00000 -0.00003 -0.00003 2.56255 R6 2.65124 0.00000 0.00000 0.00001 0.00001 2.65125 R7 2.65902 0.00001 0.00000 0.00003 0.00003 2.65905 R8 2.62771 0.00000 0.00000 0.00001 0.00001 2.62772 R9 2.04738 0.00001 0.00000 0.00001 0.00001 2.04739 R10 2.66900 0.00001 0.00000 0.00002 0.00002 2.66902 R11 2.05450 -0.00000 0.00000 -0.00000 -0.00000 2.05449 R12 2.67639 0.00001 0.00000 0.00001 0.00001 2.67640 R13 2.75278 0.00001 0.00000 0.00004 0.00004 2.75282 R14 2.61578 0.00001 0.00000 0.00001 0.00001 2.61578 R15 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04440 R16 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R17 2.57930 -0.00000 0.00000 -0.00001 -0.00001 2.57929 R18 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R19 2.77653 0.00002 0.00000 0.00007 0.00007 2.77660 R20 2.05070 -0.00000 0.00000 -0.00001 -0.00001 2.05070 R21 2.84632 -0.00001 0.00000 -0.00004 -0.00004 2.84627 R22 2.33916 0.00000 0.00000 0.00000 0.00000 2.33917 R23 2.65560 0.00001 0.00000 0.00003 0.00003 2.65563 R24 2.65485 0.00002 0.00000 0.00005 0.00005 2.65490 R25 2.63086 0.00000 0.00000 0.00000 0.00000 2.63086 R26 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R27 2.64324 0.00001 0.00000 0.00001 0.00001 2.64325 R28 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 R29 2.63897 0.00001 0.00000 0.00002 0.00002 2.63899 R30 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R31 2.63739 0.00000 0.00000 -0.00000 -0.00000 2.63738 R32 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R33 2.05052 -0.00000 0.00000 -0.00001 -0.00001 2.05051 A1 1.84518 -0.00000 0.00000 -0.00002 -0.00002 1.84516 A2 1.94087 -0.00000 0.00000 -0.00001 -0.00001 1.94086 A3 1.94095 -0.00000 0.00000 -0.00001 -0.00001 1.94094 A4 1.91166 0.00000 0.00000 0.00002 0.00002 1.91168 A5 1.91148 0.00000 0.00000 0.00002 0.00002 1.91150 A6 1.91247 0.00000 0.00000 0.00000 0.00000 1.91248 A7 2.07034 -0.00003 0.00000 -0.00006 -0.00006 2.07027 A8 2.17636 -0.00001 0.00000 -0.00003 -0.00003 2.17633 A9 2.02259 0.00001 0.00000 0.00002 0.00002 2.02261 A10 2.08423 0.00001 0.00000 0.00001 0.00001 2.08425 A11 2.08094 -0.00000 0.00000 -0.00001 -0.00001 2.08092 A12 2.11529 -0.00000 0.00000 -0.00002 -0.00002 2.11527 A13 2.08696 0.00001 0.00000 0.00003 0.00003 2.08699 A14 2.13727 -0.00000 0.00000 0.00000 0.00000 2.13727 A15 2.06746 0.00000 0.00000 0.00000 0.00000 2.06747 A16 2.07844 0.00000 0.00000 -0.00000 -0.00000 2.07843 A17 2.04402 0.00000 0.00000 0.00001 0.00001 2.04403 A18 2.03008 -0.00000 0.00000 -0.00002 -0.00002 2.03006 A19 2.20908 0.00000 0.00000 0.00001 0.00001 2.20909 A20 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A21 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A22 2.09865 0.00000 0.00000 -0.00000 -0.00000 2.09865 A23 2.10862 -0.00000 0.00000 -0.00001 -0.00001 2.10860 A24 2.06629 -0.00000 0.00000 -0.00001 -0.00001 2.06628 A25 2.10826 0.00000 0.00000 0.00003 0.00003 2.10828 A26 2.38447 0.00000 0.00000 0.00004 0.00004 2.38451 A27 1.93850 -0.00000 0.00000 -0.00003 -0.00003 1.93848 A28 1.95980 -0.00000 0.00000 -0.00001 -0.00001 1.95979 A29 2.30075 -0.00000 0.00000 -0.00005 -0.00005 2.30071 A30 1.99016 -0.00000 0.00000 -0.00001 -0.00001 1.99015 A31 1.99218 0.00001 0.00000 0.00005 0.00005 1.99224 A32 2.04541 0.00000 0.00000 0.00004 0.00004 2.04545 A33 2.17095 -0.00000 0.00000 -0.00007 -0.00007 2.17087 A34 2.06646 0.00000 0.00000 0.00003 0.00003 2.06649 A35 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05674 A36 2.15332 0.00000 0.00000 0.00003 0.00003 2.15335 A37 2.07260 -0.00000 0.00000 -0.00002 -0.00002 2.07258 A38 2.10771 0.00000 0.00000 0.00002 0.00002 2.10773 A39 2.06871 -0.00000 0.00000 -0.00004 -0.00004 2.06867 A40 2.10676 0.00000 0.00000 0.00002 0.00002 2.10678 A41 2.09434 -0.00000 0.00000 -0.00001 -0.00001 2.09433 A42 2.09291 0.00000 0.00000 0.00001 0.00001 2.09292 A43 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A44 2.09120 0.00000 0.00000 0.00000 0.00000 2.09121 A45 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09632 A46 2.09566 -0.00000 0.00000 -0.00001 -0.00001 2.09565 A47 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 A48 2.09690 -0.00000 0.00000 -0.00001 -0.00001 2.09689 A49 2.08892 0.00000 0.00000 0.00001 0.00001 2.08893 A50 2.10297 -0.00000 0.00000 0.00000 0.00000 2.10297 A51 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A52 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 D1 -3.13988 0.00000 0.00000 -0.00002 -0.00002 -3.13990 D2 -1.06648 0.00000 0.00000 -0.00002 -0.00002 -1.06649 D3 1.07007 -0.00000 0.00000 -0.00003 -0.00003 1.07004 D4 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D5 3.13556 -0.00000 0.00000 -0.00002 -0.00002 3.13554 D6 3.13980 0.00000 0.00000 0.00011 0.00011 3.13991 D7 -0.00099 0.00000 0.00000 0.00009 0.00009 -0.00090 D8 0.00253 0.00000 0.00000 0.00012 0.00012 0.00264 D9 -3.13827 0.00000 0.00000 0.00009 0.00009 -3.13817 D10 -3.14041 -0.00000 0.00000 -0.00004 -0.00004 -3.14045 D11 -0.00473 -0.00000 0.00000 -0.00005 -0.00005 -0.00478 D12 -0.00276 -0.00000 0.00000 -0.00005 -0.00005 -0.00281 D13 3.13292 -0.00000 0.00000 -0.00005 -0.00005 3.13287 D14 0.00360 -0.00000 0.00000 -0.00011 -0.00011 0.00349 D15 3.13930 -0.00000 0.00000 -0.00008 -0.00008 3.13922 D16 -3.13878 -0.00000 0.00000 -0.00009 -0.00009 -3.13887 D17 -0.00308 -0.00000 0.00000 -0.00006 -0.00006 -0.00313 D18 -0.00915 -0.00000 0.00000 0.00004 0.00004 -0.00911 D19 3.12937 -0.00000 0.00000 -0.00017 -0.00017 3.12921 D20 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D21 -0.00629 -0.00000 0.00000 -0.00020 -0.00020 -0.00649 D22 0.00881 0.00000 0.00000 0.00004 0.00004 0.00884 D23 -3.12153 0.00000 0.00000 0.00016 0.00016 -3.12137 D24 -3.12936 0.00000 0.00000 0.00026 0.00026 -3.12910 D25 0.02349 0.00000 0.00000 0.00038 0.00038 0.02388 D26 -3.04907 -0.00001 0.00000 -0.00085 -0.00085 -3.04993 D27 0.05817 -0.00000 0.00000 -0.00066 -0.00066 0.05751 D28 0.08912 -0.00001 0.00000 -0.00108 -0.00108 0.08804 D29 -3.08682 -0.00001 0.00000 -0.00089 -0.00089 -3.08771 D30 -0.00310 0.00000 0.00000 -0.00003 -0.00003 -0.00313 D31 -3.13864 -0.00000 0.00000 -0.00002 -0.00002 -3.13866 D32 3.12707 -0.00000 0.00000 -0.00015 -0.00015 3.12692 D33 -0.00847 -0.00000 0.00000 -0.00015 -0.00015 -0.00862 D34 -0.04542 0.00000 0.00000 0.00019 0.00019 -0.04523 D35 3.11155 0.00000 0.00000 0.00017 0.00017 3.11172 D36 3.13081 0.00000 0.00000 0.00000 0.00000 3.13081 D37 0.00460 -0.00000 0.00000 -0.00002 -0.00002 0.00458 D38 2.96097 -0.00000 0.00000 -0.00025 -0.00025 2.96072 D39 -0.21064 -0.00000 0.00000 -0.00031 -0.00031 -0.21095 D40 -0.19602 -0.00000 0.00000 -0.00022 -0.00022 -0.19624 D41 2.91555 -0.00000 0.00000 -0.00028 -0.00028 2.91527 D42 2.78156 0.00000 0.00000 0.00049 0.00049 2.78205 D43 -0.39519 0.00000 0.00000 0.00055 0.00055 -0.39464 D44 -0.33187 0.00000 0.00000 0.00055 0.00055 -0.33132 D45 2.77457 0.00000 0.00000 0.00061 0.00061 2.77518 D46 3.12639 0.00000 0.00000 0.00004 0.00004 3.12643 D47 -0.01997 -0.00000 0.00000 0.00001 0.00001 -0.01996 D48 0.01828 -0.00000 0.00000 -0.00002 -0.00002 0.01826 D49 -3.12808 -0.00000 0.00000 -0.00004 -0.00004 -3.12812 D50 -3.11151 -0.00000 0.00000 -0.00006 -0.00006 -3.11158 D51 -0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00014 D52 -0.00537 0.00000 0.00000 -0.00000 -0.00000 -0.00538 D53 3.10608 -0.00000 0.00000 -0.00003 -0.00003 3.10606 D54 -0.01593 0.00000 0.00000 0.00003 0.00003 -0.01591 D55 3.12768 0.00000 0.00000 0.00003 0.00003 3.12771 D56 3.13053 0.00000 0.00000 0.00006 0.00006 3.13059 D57 -0.00904 0.00000 0.00000 0.00006 0.00006 -0.00899 D58 0.00046 -0.00000 0.00000 -0.00002 -0.00002 0.00044 D59 -3.13746 -0.00000 0.00000 -0.00004 -0.00004 -3.13750 D60 3.14003 -0.00000 0.00000 -0.00002 -0.00002 3.14001 D61 0.00211 -0.00000 0.00000 -0.00004 -0.00004 0.00207 D62 0.01235 0.00000 0.00000 -0.00000 -0.00000 0.01235 D63 -3.12734 -0.00000 0.00000 -0.00004 -0.00004 -3.12738 D64 -3.13291 0.00000 0.00000 0.00002 0.00002 -3.13290 D65 0.01058 -0.00000 0.00000 -0.00002 -0.00002 0.01056 D66 -0.00984 -0.00000 0.00000 0.00001 0.00001 -0.00982 D67 -3.12172 0.00000 0.00000 0.00003 0.00003 -3.12169 D68 3.12987 0.00000 0.00000 0.00005 0.00005 3.12991 D69 0.01798 0.00000 0.00000 0.00007 0.00007 0.01805 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-2.176097D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4287 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.356 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4071 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4124 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0872 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4163 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4567 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3842 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0819 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3649 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0905 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4693 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0852 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5062 -DE/DX = 0.0 ! ! R22 R(13,25) 1.2378 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4053 -DE/DX = 0.0 ! ! R24 R(14,19) 1.4049 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3922 -DE/DX = 0.0 ! ! R26 R(15,24) 1.085 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0865 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3965 -DE/DX = 0.0 ! ! R30 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0863 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.72 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.203 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.2077 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5311 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5209 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.577 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6178 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6943 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8867 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4185 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.2282 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.1962 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.5756 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.4564 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.4572 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.0855 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.1142 -DE/DX = 0.0 ! ! A18 A(5,6,11) 116.3141 -DE/DX = 0.0 ! ! A19 A(7,6,11) 126.5714 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9662 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.7869 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.2437 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.8142 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.3891 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7958 -DE/DX = 0.0 ! ! A26 A(6,11,12) 136.6225 -DE/DX = 0.0 ! ! A27 A(6,11,27) 111.0666 -DE/DX = 0.0 ! ! A28 A(12,11,27) 112.2878 -DE/DX = 0.0 ! ! A29 A(11,12,13) 131.8207 -DE/DX = 0.0 ! ! A30 A(11,12,26) 114.0274 -DE/DX = 0.0 ! ! A31 A(13,12,26) 114.1468 -DE/DX = 0.0 ! ! A32 A(12,13,14) 117.1954 -DE/DX = 0.0 ! ! A33 A(12,13,25) 124.3819 -DE/DX = 0.0 ! ! A34 A(14,13,25) 118.401 -DE/DX = 0.0 ! ! A35 A(13,14,15) 117.8426 -DE/DX = 0.0 ! ! A36 A(13,14,19) 123.3777 -DE/DX = 0.0 ! ! A37 A(15,14,19) 118.75 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.7639 -DE/DX = 0.0 ! ! A39 A(14,15,24) 118.5259 -DE/DX = 0.0 ! ! A40 A(16,15,24) 120.7097 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.9965 -DE/DX = 0.0 ! ! A42 A(15,16,23) 119.9156 -DE/DX = 0.0 ! ! A43 A(17,16,23) 120.0877 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.8174 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.1102 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.0721 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.1705 -DE/DX = 0.0 ! ! A48 A(17,18,21) 120.1428 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.6867 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.4912 -DE/DX = 0.0 ! ! A51 A(14,19,20) 120.4581 -DE/DX = 0.0 ! ! A52 A(18,19,20) 119.0285 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.9032 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.1056 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.3089 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.1067 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.6535 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9038 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.0517 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.1515 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) -179.8041 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9347 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.2736 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.1611 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.5 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1997 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 179.8642 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.8441 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.1795 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.522 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.2904 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 179.8155 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) -0.3721 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5066 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.8414 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.284 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.368 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -174.7479 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) 3.295 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 5.0442 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) -176.9129 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.1792 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8321 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.1593 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.4936 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -2.5914 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 178.2884 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) 179.3823 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 0.2621 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 169.6368 -DE/DX = 0.0 ! ! D39 D(11,12,13,25) -12.0866 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) -11.2438 -DE/DX = 0.0 ! ! D41 D(26,12,13,25) 167.0328 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 159.3997 -DE/DX = 0.0 ! ! D43 D(12,13,14,19) -22.611 -DE/DX = 0.0 ! ! D44 D(25,13,14,15) -18.9834 -DE/DX = 0.0 ! ! D45 D(25,13,14,19) 159.0059 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 179.1313 -DE/DX = 0.0 ! ! D47 D(13,14,15,24) -1.1434 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 1.0465 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.2282 -DE/DX = 0.0 ! ! D50 D(13,14,19,18) -178.2801 -DE/DX = 0.0 ! ! D51 D(13,14,19,20) -0.0079 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) -0.3081 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) 177.9641 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.9114 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) 179.2044 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.3694 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.5149 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0253 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.7654 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) 179.9093 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) 0.1187 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.7076 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) -179.1857 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.5017 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) 0.6051 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.5629 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -178.8595 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) 179.3309 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) 1.0342 -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 0.180067D+01 0.457684D+01 0.152667D+02 x 0.105093D+01 0.267119D+01 0.891015D+01 y -0.294060D+00 -0.747426D+00 -0.249314D+01 z -0.143230D+01 -0.364054D+01 -0.121435D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.264582D+03 0.392071D+02 0.436237D+02 aniso 0.339062D+03 0.502439D+02 0.559038D+02 xx 0.279037D+03 0.413490D+02 0.460069D+02 yx -0.249376D+02 -0.369536D+01 -0.411165D+01 yy 0.915967D+02 0.135732D+02 0.151023D+02 zx 0.100283D+03 0.148604D+02 0.165344D+02 zy 0.315212D+01 0.467096D+00 0.519714D+00 zz 0.423114D+03 0.626990D+02 0.697621D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.28260976 0.22561328 0.78682116 8 1.09454749 0.54578208 -1.51327919 6 3.65541237 0.51314585 -1.42543859 6 5.08567376 0.18829460 0.78315559 6 7.70858759 0.18601726 0.62451601 6 9.00403823 0.50791383 -1.68671187 6 7.51325389 0.81863370 -3.88764369 6 4.90089353 0.82387357 -3.75408871 1 3.76285734 1.05738232 -5.44580909 1 8.45258110 1.03356902 -5.69071551 6 11.75371189 0.49314016 -1.55680311 6 13.70983802 0.88722061 -3.19113979 6 13.76734492 1.42896400 -5.91369568 6 16.26676431 2.20439070 -7.03313699 6 16.59267648 1.92349502 -9.65365350 6 18.84403012 2.63568513 -10.81366226 6 20.80058332 3.67754483 -9.37382444 6 20.48826689 3.99909437 -6.77320039 6 18.24207070 3.25825509 -5.60633426 1 18.02312173 3.55654157 -3.58947311 1 21.99168738 4.83031915 -5.64933463 1 22.55635982 4.24129766 -10.27671288 1 19.07705214 2.38432058 -12.83804843 1 15.05360414 1.13109017 -10.75248863 8 11.92273070 1.23361111 -7.33879884 1 15.56301058 0.75225159 -2.32343355 1 12.40263137 0.11503192 0.36217159 1 8.79355984 -0.06346586 2.35123079 1 4.18326253 -0.06136469 2.60388939 1 -2.27353149 0.31318501 0.26238166 1 0.12470459 -1.61024236 1.65438808 1 0.14552362 1.73972555 2.13335686 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180067D+01 0.457684D+01 0.152667D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.180067D+01 0.457684D+01 0.152667D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.264582D+03 0.392071D+02 0.436237D+02 aniso 0.339062D+03 0.502439D+02 0.559038D+02 xx 0.420484D+03 0.623093D+02 0.693284D+02 yx 0.518889D+02 0.768915D+01 0.855533D+01 yy 0.956048D+02 0.141672D+02 0.157631D+02 zx -0.936426D+02 -0.138764D+02 -0.154396D+02 zy -0.185702D+02 -0.275182D+01 -0.306181D+01 zz 0.277658D+03 0.411447D+02 0.457797D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C16H14O2\BESSELMAN\30-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C16H14O2 cis aldol condensation product\\0,1\C,0.115490071,-0.19 35503208,-0.3989758271\O,-0.0133784166,-0.1230036696,1.0221831655\C,1. 1127204856,-0.0416422729,1.7732994516\C,2.4172300676,-0.0229754782,1.2 573103525\C,3.4929574196,0.0656026486,2.1339625858\C,3.325569381,0.133 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WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 1 hours 43 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 38.9 seconds. File lengths (MBytes): RWF= 430 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 06:09:33 2020.