Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/46090/Gau-222898.inp" -scrdir="/scratch/webmo-1704971/46090/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 222899. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Apr-2023 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C14H14O2 R,S-hydrobenzoin ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.53822 B2 1.51514 B3 1.34539 B4 1.34141 B5 1.34126 B6 1.34161 B7 1.3454 B8 1.10347 B9 1.10399 B10 1.10383 B11 1.10362 B12 1.10295 B13 1.41157 B14 0.94195 B15 1.1181 B16 1.51584 B17 1.34558 B18 1.34199 B19 1.34123 B20 1.34109 B21 1.34206 B22 1.10308 B23 1.10379 B24 1.10368 B25 1.10408 B26 1.10277 B27 1.40991 B28 0.94148 B29 1.11742 A1 111.92075 A2 120.31359 A3 120.98786 A4 120.00723 A5 119.60517 A6 118.44131 A7 120.12293 A8 120.06539 A9 120.24702 A10 119.97579 A11 120.21952 A12 109.01097 A13 106.50686 A14 109.9667 A15 111.7465 A16 121.01568 A17 120.94188 A18 120.05603 A19 119.63836 A20 119.95872 A21 118.92751 A22 119.99588 A23 120.18189 A24 120.18905 A25 120.35042 A26 109.42124 A27 105.56456 A28 109.79558 D1 77.36728 D2 179.06633 D3 0.16713 D4 0.42145 D5 -0.75268 D6 -179.28909 D7 179.75126 D8 179.77994 D9 -179.57407 D10 179.1712 D11 120.99359 D12 -142.70743 D13 -122.43162 D14 60.85357 D15 -80.43097 D16 179.79884 D17 -0.1185 D18 -0.01208 D19 0.04483 D20 -179.64739 D21 -179.75345 D22 -179.83182 D23 -179.82279 D24 -179.34122 D25 -60.99359 D26 0. D27 -177.31666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 estimate D2E/DX2 ! ! R2 R(1,17) 1.5158 estimate D2E/DX2 ! ! R3 R(1,28) 1.4099 estimate D2E/DX2 ! ! R4 R(1,30) 1.1174 estimate D2E/DX2 ! ! R5 R(2,3) 1.5151 estimate D2E/DX2 ! ! R6 R(2,14) 1.4116 estimate D2E/DX2 ! ! R7 R(2,16) 1.1181 estimate D2E/DX2 ! ! R8 R(3,4) 1.3454 estimate D2E/DX2 ! ! R9 R(3,8) 1.3454 estimate D2E/DX2 ! ! R10 R(4,5) 1.3414 estimate D2E/DX2 ! ! R11 R(4,13) 1.103 estimate D2E/DX2 ! ! R12 R(5,6) 1.3413 estimate D2E/DX2 ! ! R13 R(5,12) 1.1036 estimate D2E/DX2 ! ! R14 R(6,7) 1.3416 estimate D2E/DX2 ! ! R15 R(6,11) 1.1038 estimate D2E/DX2 ! ! R16 R(7,8) 1.3421 estimate D2E/DX2 ! ! R17 R(7,10) 1.104 estimate D2E/DX2 ! ! R18 R(8,9) 1.1035 estimate D2E/DX2 ! ! R19 R(14,15) 0.942 estimate D2E/DX2 ! ! R20 R(17,18) 1.3456 estimate D2E/DX2 ! ! R21 R(17,22) 1.3451 estimate D2E/DX2 ! ! R22 R(18,19) 1.342 estimate D2E/DX2 ! ! R23 R(18,27) 1.1028 estimate D2E/DX2 ! ! R24 R(19,20) 1.3412 estimate D2E/DX2 ! ! R25 R(19,26) 1.1041 estimate D2E/DX2 ! ! R26 R(20,21) 1.3411 estimate D2E/DX2 ! ! R27 R(20,25) 1.1037 estimate D2E/DX2 ! ! R28 R(21,22) 1.3421 estimate D2E/DX2 ! ! R29 R(21,24) 1.1038 estimate D2E/DX2 ! ! R30 R(22,23) 1.1031 estimate D2E/DX2 ! ! R31 R(28,29) 0.9415 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.7465 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.4212 estimate D2E/DX2 ! ! A3 A(2,1,30) 109.7956 estimate D2E/DX2 ! ! A4 A(17,1,28) 109.8172 estimate D2E/DX2 ! ! A5 A(17,1,30) 109.5993 estimate D2E/DX2 ! ! A6 A(28,1,30) 106.3126 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9207 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.011 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9667 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.2716 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.885 estimate D2E/DX2 ! ! A12 A(14,2,16) 106.6369 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.3136 estimate D2E/DX2 ! ! A14 A(2,3,8) 121.2448 estimate D2E/DX2 ! ! A15 A(4,3,8) 118.4413 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.9879 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.2195 estimate D2E/DX2 ! ! A18 A(5,4,13) 118.7926 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0072 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.017 estimate D2E/DX2 ! ! A21 A(6,5,12) 119.9758 estimate D2E/DX2 ! ! A22 A(5,6,7) 119.6052 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.1475 estimate D2E/DX2 ! ! A24 A(7,6,11) 120.247 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0864 estimate D2E/DX2 ! ! A26 A(6,7,10) 119.8482 estimate D2E/DX2 ! ! A27 A(8,7,10) 120.0654 estimate D2E/DX2 ! ! A28 A(3,8,7) 120.8663 estimate D2E/DX2 ! ! A29 A(3,8,9) 120.1229 estimate D2E/DX2 ! ! A30 A(7,8,9) 119.0108 estimate D2E/DX2 ! ! A31 A(2,14,15) 106.5069 estimate D2E/DX2 ! ! A32 A(1,17,18) 121.0157 estimate D2E/DX2 ! ! A33 A(1,17,22) 120.6307 estimate D2E/DX2 ! ! A34 A(18,17,22) 118.3523 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.9419 estimate D2E/DX2 ! ! A36 A(17,18,27) 120.3504 estimate D2E/DX2 ! ! A37 A(19,18,27) 118.7062 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.056 estimate D2E/DX2 ! ! A39 A(18,19,26) 120.1891 estimate D2E/DX2 ! ! A40 A(20,19,26) 119.7543 estimate D2E/DX2 ! ! A41 A(19,20,21) 119.6384 estimate D2E/DX2 ! ! A42 A(19,20,25) 120.1819 estimate D2E/DX2 ! ! A43 A(21,20,25) 120.1795 estimate D2E/DX2 ! ! A44 A(20,21,22) 119.9587 estimate D2E/DX2 ! ! A45 A(20,21,24) 119.9959 estimate D2E/DX2 ! ! A46 A(22,21,24) 120.0451 estimate D2E/DX2 ! ! A47 A(17,22,21) 121.0524 estimate D2E/DX2 ! ! A48 A(17,22,23) 120.0194 estimate D2E/DX2 ! ! A49 A(21,22,23) 118.9275 estimate D2E/DX2 ! ! A50 A(1,28,29) 105.5646 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 60.8536 estimate D2E/DX2 ! ! D2 D(17,1,2,14) -178.1528 estimate D2E/DX2 ! ! D3 D(17,1,2,16) -61.5781 estimate D2E/DX2 ! ! D4 D(28,1,2,3) -60.9936 estimate D2E/DX2 ! ! D5 D(28,1,2,14) 60.0 estimate D2E/DX2 ! ! D6 D(28,1,2,16) 176.5748 estimate D2E/DX2 ! ! D7 D(30,1,2,3) -177.3167 estimate D2E/DX2 ! ! D8 D(30,1,2,14) -56.3231 estimate D2E/DX2 ! ! D9 D(30,1,2,16) 60.2517 estimate D2E/DX2 ! ! D10 D(2,1,17,18) -80.431 estimate D2E/DX2 ! ! D11 D(2,1,17,22) 99.1475 estimate D2E/DX2 ! ! D12 D(28,1,17,18) 41.1879 estimate D2E/DX2 ! ! D13 D(28,1,17,22) -139.2336 estimate D2E/DX2 ! ! D14 D(30,1,17,18) 157.6263 estimate D2E/DX2 ! ! D15 D(30,1,17,22) -22.7952 estimate D2E/DX2 ! ! D16 D(2,1,28,29) 0.0 estimate D2E/DX2 ! ! D17 D(17,1,28,29) -122.9999 estimate D2E/DX2 ! ! D18 D(30,1,28,29) 118.5121 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 77.3673 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -102.8189 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -43.4753 estimate D2E/DX2 ! ! D22 D(14,2,3,8) 136.3386 estimate D2E/DX2 ! ! D23 D(16,2,3,4) -160.1545 estimate D2E/DX2 ! ! D24 D(16,2,3,8) 19.6593 estimate D2E/DX2 ! ! D25 D(1,2,14,15) -142.7074 estimate D2E/DX2 ! ! D26 D(3,2,14,15) -20.1078 estimate D2E/DX2 ! ! D27 D(16,2,14,15) 98.6132 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 179.0663 estimate D2E/DX2 ! ! D29 D(2,3,4,13) -1.0098 estimate D2E/DX2 ! ! D30 D(8,3,4,5) -0.7527 estimate D2E/DX2 ! ! D31 D(8,3,4,13) 179.1712 estimate D2E/DX2 ! ! D32 D(2,3,8,7) -179.0534 estimate D2E/DX2 ! ! D33 D(2,3,8,9) 0.8937 estimate D2E/DX2 ! ! D34 D(4,3,8,7) 0.7639 estimate D2E/DX2 ! ! D35 D(4,3,8,9) -179.2891 estimate D2E/DX2 ! ! D36 D(3,4,5,6) 0.1671 estimate D2E/DX2 ! ! D37 D(3,4,5,12) -179.8374 estimate D2E/DX2 ! ! D38 D(13,4,5,6) -179.7578 estimate D2E/DX2 ! ! D39 D(13,4,5,12) 0.2377 estimate D2E/DX2 ! ! D40 D(4,5,6,7) 0.4214 estimate D2E/DX2 ! ! D41 D(4,5,6,11) -179.7681 estimate D2E/DX2 ! ! D42 D(12,5,6,7) -179.5741 estimate D2E/DX2 ! ! D43 D(12,5,6,11) 0.2364 estimate D2E/DX2 ! ! D44 D(5,6,7,8) -0.4098 estimate D2E/DX2 ! ! D45 D(5,6,7,10) 179.648 estimate D2E/DX2 ! ! D46 D(11,6,7,8) 179.7799 estimate D2E/DX2 ! ! D47 D(11,6,7,10) -0.1623 estimate D2E/DX2 ! ! D48 D(6,7,8,3) -0.1908 estimate D2E/DX2 ! ! D49 D(6,7,8,9) 179.8615 estimate D2E/DX2 ! ! D50 D(10,7,8,3) 179.7513 estimate D2E/DX2 ! ! D51 D(10,7,8,9) -0.1964 estimate D2E/DX2 ! ! D52 D(1,17,18,19) 179.7988 estimate D2E/DX2 ! ! D53 D(1,17,18,27) 0.2467 estimate D2E/DX2 ! ! D54 D(22,17,18,19) 0.211 estimate D2E/DX2 ! ! D55 D(22,17,18,27) -179.3412 estimate D2E/DX2 ! ! D56 D(1,17,22,21) -179.7675 estimate D2E/DX2 ! ! D57 D(1,17,22,23) -0.0712 estimate D2E/DX2 ! ! D58 D(18,17,22,21) -0.178 estimate D2E/DX2 ! ! D59 D(18,17,22,23) 179.5183 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1185 estimate D2E/DX2 ! ! D61 D(17,18,19,26) -179.8228 estimate D2E/DX2 ! ! D62 D(27,18,19,20) 179.4409 estimate D2E/DX2 ! ! D63 D(27,18,19,26) -0.2634 estimate D2E/DX2 ! ! D64 D(18,19,20,21) -0.0121 estimate D2E/DX2 ! ! D65 D(18,19,20,25) -179.8318 estimate D2E/DX2 ! ! D66 D(26,19,20,21) 179.6935 estimate D2E/DX2 ! ! D67 D(26,19,20,25) -0.1262 estimate D2E/DX2 ! ! D68 D(19,20,21,22) 0.0448 estimate D2E/DX2 ! ! D69 D(19,20,21,24) -179.7535 estimate D2E/DX2 ! ! D70 D(25,20,21,22) 179.8646 estimate D2E/DX2 ! ! D71 D(25,20,21,24) 0.0663 estimate D2E/DX2 ! ! D72 D(20,21,22,17) 0.0522 estimate D2E/DX2 ! ! D73 D(20,21,22,23) -179.6474 estimate D2E/DX2 ! ! D74 D(24,21,22,17) 179.8504 estimate D2E/DX2 ! ! D75 D(24,21,22,23) 0.1508 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= 166 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.538217 3 6 0 1.405596 0.000000 2.103855 4 6 0 2.130391 1.133328 2.121721 5 6 0 3.369075 1.152904 2.636160 6 6 0 3.904009 0.030814 3.139890 7 6 0 3.196414 -1.108805 3.117512 8 6 0 1.957722 -1.121595 2.601137 9 1 0 1.392478 -2.069230 2.589646 10 1 0 3.635051 -2.036025 3.525753 11 1 0 4.921647 0.045150 3.567260 12 1 0 3.948423 2.092191 2.645035 13 1 0 1.711686 2.066609 1.709198 14 8 0 -0.687229 1.144032 1.998034 15 1 0 -0.227941 1.442086 2.764516 16 1 0 -0.563584 -0.886984 1.920018 17 6 0 0.685739 -1.229684 -0.561621 18 6 0 2.027152 -1.300327 -0.640445 19 6 0 2.632833 -2.391321 -1.134214 20 6 0 1.900884 -3.433095 -1.555946 21 6 0 0.563062 -3.377386 -1.480834 22 6 0 -0.035421 -2.282616 -0.986434 23 1 0 -1.136610 -2.257358 -0.927006 24 1 0 -0.044919 -4.232965 -1.822445 25 1 0 2.396942 -4.332493 -1.959826 26 1 0 3.734527 -2.437160 -1.190464 27 1 0 2.650836 -0.460491 -0.291452 28 8 0 0.644777 1.162901 -0.468812 29 1 0 0.906540 1.635010 0.302540 30 1 0 -1.050236 0.049222 -0.378432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538217 0.000000 3 C 2.530199 1.515139 0.000000 4 C 3.213207 2.482634 1.345391 0.000000 5 C 4.430485 3.726303 2.338330 1.341406 0.000000 6 C 5.010104 4.219904 2.704882 2.323344 1.341263 7 C 4.600586 3.733722 2.337515 2.674914 2.318802 8 C 3.443337 2.494083 1.345402 2.311780 2.677030 9 H 3.595410 2.706697 2.125530 3.319615 3.780377 10 H 5.458015 4.616199 3.337313 3.778902 3.321353 11 H 6.078650 5.323689 3.808701 3.326383 2.122391 12 H 5.192641 4.603515 3.337081 2.120971 1.103622 13 H 3.181525 2.688862 2.126104 1.102952 2.107381 14 O 2.402756 1.411568 2.387452 2.820354 4.106202 15 H 3.126358 1.906666 2.276956 2.463787 3.610904 16 H 2.188798 1.118096 2.167535 3.373402 4.487740 17 C 1.515843 2.528177 3.022429 3.856315 4.806540 18 C 2.492061 3.247578 3.099736 3.682784 4.307580 19 C 3.733184 4.448833 4.208279 4.824594 5.226787 20 C 4.221430 4.997334 5.042379 5.867719 6.384413 21 C 3.730502 4.564914 4.996658 5.981760 6.734009 22 C 2.486894 3.403741 4.103261 5.100984 6.042895 23 H 2.692005 3.530563 4.554624 5.609348 6.680363 24 H 4.608830 5.405003 5.952967 7.006105 7.780881 25 H 5.325105 6.062354 6.022189 6.826805 7.222030 26 H 4.615587 5.228015 4.713406 5.127592 5.259769 27 H 2.706275 3.253717 2.738644 2.938457 3.419039 28 O 1.409915 2.407538 2.924004 2.986433 4.130709 29 H 1.893833 2.240975 2.483355 2.249203 3.426703 30 H 1.117421 2.186084 3.492175 4.188370 5.462252 6 7 8 9 10 6 C 0.000000 7 C 1.341612 0.000000 8 C 2.325152 1.342074 0.000000 9 H 3.319750 2.110744 1.103470 0.000000 10 H 2.119681 1.103992 2.122387 2.430336 0.000000 11 H 1.103829 2.123751 3.328594 4.228636 2.447108 12 H 2.120408 3.321917 3.780639 4.883989 4.232733 13 H 3.316266 3.777701 3.319749 4.240548 4.881681 14 O 4.860305 4.627223 3.534483 3.873014 5.579318 15 H 4.382421 4.284607 3.372874 3.871134 5.253518 16 H 4.721210 3.952313 2.622204 2.381656 4.639743 17 C 5.064316 4.455796 3.410669 3.336885 5.104435 18 C 4.425546 3.940316 3.247248 3.380460 4.525903 19 C 5.074503 4.476566 4.002603 3.938192 4.779746 20 C 6.169444 5.377911 4.756848 4.393693 5.548225 21 C 6.642954 5.764181 4.867870 4.355228 6.025137 22 C 6.156104 5.353967 4.265121 3.856524 5.821770 23 H 6.869004 6.037582 4.828317 4.335726 6.530299 24 H 7.641898 6.683546 5.767086 5.120001 6.853608 25 H 6.878721 6.067181 5.595102 5.179673 6.074394 26 H 4.987142 4.540127 4.389076 4.462040 4.734291 27 H 3.685910 3.512692 3.047054 3.531605 4.245238 28 O 4.992689 4.953102 4.045656 4.512194 5.927176 29 H 4.428185 4.549298 3.739974 4.380455 5.595567 30 H 6.076469 5.621093 4.392774 4.389098 6.445373 11 12 13 14 15 11 H 0.000000 12 H 2.447048 0.000000 13 H 4.224043 2.424754 0.000000 14 O 5.927015 4.775656 2.586382 0.000000 15 H 5.395747 4.228349 2.294751 0.941953 0.000000 16 H 5.802589 5.455212 3.734302 2.036271 2.500079 17 C 6.051097 5.653548 4.132159 3.751187 4.363067 18 C 5.281400 5.098513 4.117840 4.506033 4.919353 19 C 5.768788 6.009607 5.367182 5.773432 6.170829 20 C 6.889879 7.236673 6.398727 6.346590 6.853151 21 C 7.496283 7.641971 6.413480 5.840289 6.471166 22 C 7.122299 6.942443 5.406901 4.590623 5.289621 23 H 7.886853 7.585224 5.810255 4.508576 5.304611 24 H 8.486339 8.712792 7.432550 6.627271 7.299309 25 H 7.489097 8.055334 7.408092 7.427590 7.909183 26 H 5.496094 5.939009 5.725720 6.522529 6.811135 27 H 4.505765 4.101570 3.357208 4.354185 4.609349 28 O 5.985888 4.633972 2.588187 2.803556 3.360653 29 H 5.413606 3.866439 1.677268 2.378206 2.717645 30 H 7.157646 6.188834 4.007028 2.641586 3.534736 16 17 18 19 20 16 H 0.000000 17 C 2.799425 0.000000 18 C 3.665888 1.345582 0.000000 19 C 4.669951 2.338469 1.341985 0.000000 20 C 4.963729 2.705601 2.324389 1.341231 0.000000 21 C 4.363167 2.339364 2.676562 2.318711 1.341087 22 C 3.267140 1.345066 2.310586 2.674553 2.323193 23 H 3.211204 2.123812 3.317743 3.777510 3.317272 24 H 5.046844 3.338148 3.780339 3.321997 2.120604 25 H 5.974064 3.809280 3.327393 2.122600 1.103680 26 H 5.527377 3.338944 2.123685 1.104081 2.118421 27 H 3.924919 2.127499 1.102770 2.106816 3.316285 28 O 3.371746 2.394735 2.829826 4.126454 4.887008 29 H 3.337357 3.000333 3.280426 4.610389 5.488932 30 H 2.529067 2.163971 3.370497 4.482461 4.714041 21 22 23 24 25 21 C 0.000000 22 C 1.342064 0.000000 23 H 2.109519 1.103080 0.000000 24 H 1.103791 2.121996 2.428296 0.000000 25 H 2.122446 3.326542 4.225978 2.447746 0.000000 26 H 3.320621 3.778627 4.881568 4.231846 2.444042 27 H 3.779113 3.319505 4.239977 4.882887 4.223782 28 O 4.652426 3.549956 3.883485 5.605655 5.957563 29 H 5.331276 4.230430 4.564732 6.312999 6.553677 30 H 3.944574 2.614762 2.372490 4.629574 5.795108 26 27 28 29 30 26 H 0.000000 27 H 2.426897 0.000000 28 O 4.798726 2.586722 0.000000 29 H 5.177754 2.790433 0.941483 0.000000 30 H 5.453022 3.737018 2.030152 2.609103 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.549998 1.675055 0.212114 2 6 0 -0.608523 1.454876 -0.775542 3 6 0 -1.388152 0.194371 -0.460979 4 6 0 -2.272825 0.178227 0.552515 5 6 0 -2.983803 -0.924610 0.831139 6 6 0 -2.815722 -2.034364 0.096849 7 6 0 -1.928155 -2.035308 -0.909206 8 6 0 -1.219843 -0.928627 -1.182545 9 1 0 -0.492982 -0.949856 -2.012524 10 1 0 -1.782380 -2.948337 -1.512470 11 1 0 -3.402328 -2.941991 0.321670 12 1 0 -3.707168 -0.919223 1.664623 13 1 0 -2.424075 1.078322 1.171753 14 8 0 -1.477329 2.566023 -0.720280 15 1 0 -2.351323 2.227272 -0.813317 16 1 0 -0.215155 1.407782 -1.821096 17 6 0 1.547915 0.534790 0.170449 18 6 0 1.312753 -0.616673 0.825754 19 6 0 2.195407 -1.626698 0.784583 20 6 0 3.330405 -1.498705 0.081520 21 6 0 3.576536 -0.357560 -0.578571 22 6 0 2.689301 0.648316 -0.532084 23 1 0 2.906224 1.577152 -1.086156 24 1 0 4.506828 -0.247372 -1.162327 25 1 0 4.056479 -2.329076 0.043970 26 1 0 1.988474 -2.567211 1.324591 27 1 0 0.382521 -0.749355 1.402959 28 8 0 0.034025 1.811239 1.517137 29 1 0 -0.899742 1.728873 1.429472 30 1 0 1.069313 2.636381 -0.021966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8365909 0.4569428 0.3536268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1089.8602344202 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 8.36D-07 NBFU= 515 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.520125773 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0018 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13607 -19.11770 -10.24069 -10.22975 -10.18630 Alpha occ. eigenvalues -- -10.18427 -10.18118 -10.17928 -10.17856 -10.17808 Alpha occ. eigenvalues -- -10.16678 -10.16328 -10.16250 -10.16186 -10.16113 Alpha occ. eigenvalues -- -10.15916 -1.06128 -1.03086 -0.90490 -0.88622 Alpha occ. eigenvalues -- -0.80299 -0.78096 -0.77642 -0.75919 -0.72405 Alpha occ. eigenvalues -- -0.65481 -0.63362 -0.61898 -0.61160 -0.58964 Alpha occ. eigenvalues -- -0.56018 -0.52858 -0.51594 -0.50646 -0.49931 Alpha occ. eigenvalues -- -0.48209 -0.46070 -0.45165 -0.44387 -0.44143 Alpha occ. eigenvalues -- -0.43215 -0.42242 -0.41419 -0.40445 -0.39096 Alpha occ. eigenvalues -- -0.38818 -0.36874 -0.36064 -0.35237 -0.34119 Alpha occ. eigenvalues -- -0.33269 -0.30195 -0.29054 -0.27956 -0.27464 Alpha occ. eigenvalues -- -0.26150 -0.25357 Alpha virt. eigenvalues -- -0.02714 -0.02374 -0.01215 -0.00567 -0.00200 Alpha virt. eigenvalues -- 0.00475 0.00902 0.01406 0.02268 0.02908 Alpha virt. eigenvalues -- 0.03289 0.03881 0.04615 0.05297 0.05548 Alpha virt. eigenvalues -- 0.06351 0.06573 0.06998 0.07820 0.08416 Alpha virt. eigenvalues -- 0.08933 0.09243 0.10136 0.10870 0.11264 Alpha virt. eigenvalues -- 0.11793 0.12005 0.12031 0.12359 0.12952 Alpha virt. eigenvalues -- 0.13763 0.14200 0.14577 0.14703 0.15218 Alpha virt. eigenvalues -- 0.15346 0.15683 0.15822 0.16307 0.16547 Alpha virt. eigenvalues -- 0.16801 0.17240 0.17888 0.18159 0.18416 Alpha virt. eigenvalues -- 0.19263 0.19296 0.19599 0.20033 0.20268 Alpha virt. eigenvalues -- 0.20327 0.20619 0.20882 0.21597 0.21867 Alpha virt. eigenvalues -- 0.22038 0.22334 0.22714 0.23193 0.23420 Alpha virt. eigenvalues -- 0.23823 0.23890 0.24300 0.24804 0.25435 Alpha virt. eigenvalues -- 0.25570 0.26021 0.26587 0.27137 0.27683 Alpha virt. eigenvalues -- 0.28010 0.28320 0.28382 0.28868 0.30399 Alpha virt. eigenvalues -- 0.30435 0.31483 0.31751 0.32428 0.33030 Alpha virt. eigenvalues -- 0.33707 0.34159 0.34834 0.34986 0.35275 Alpha virt. eigenvalues -- 0.36217 0.36654 0.37228 0.37868 0.38557 Alpha virt. eigenvalues -- 0.39758 0.40444 0.40606 0.41899 0.42872 Alpha virt. eigenvalues -- 0.44580 0.46315 0.46697 0.48122 0.48958 Alpha virt. eigenvalues -- 0.50519 0.50876 0.51339 0.51666 0.51926 Alpha virt. eigenvalues -- 0.52482 0.52937 0.53504 0.53845 0.54680 Alpha virt. eigenvalues -- 0.54802 0.55757 0.56439 0.56971 0.57182 Alpha virt. eigenvalues -- 0.58013 0.58413 0.59315 0.59825 0.60491 Alpha virt. eigenvalues -- 0.61287 0.61764 0.62352 0.62764 0.63704 Alpha virt. eigenvalues -- 0.64288 0.64810 0.64857 0.65166 0.65470 Alpha virt. eigenvalues -- 0.65889 0.66143 0.67197 0.67488 0.68807 Alpha virt. eigenvalues -- 0.69592 0.69916 0.70433 0.71016 0.71706 Alpha virt. eigenvalues -- 0.72205 0.73048 0.73392 0.73425 0.74312 Alpha virt. eigenvalues -- 0.75794 0.76515 0.77389 0.78126 0.78415 Alpha virt. eigenvalues -- 0.79383 0.80083 0.80394 0.80807 0.81821 Alpha virt. eigenvalues -- 0.82866 0.83001 0.83385 0.83936 0.84413 Alpha virt. eigenvalues -- 0.84877 0.85387 0.85787 0.86825 0.87271 Alpha virt. eigenvalues -- 0.87626 0.88750 0.89547 0.90398 0.91869 Alpha virt. eigenvalues -- 0.92932 0.93913 0.95601 0.97523 0.98997 Alpha virt. eigenvalues -- 0.99975 1.02562 1.03468 1.04072 1.05320 Alpha virt. eigenvalues -- 1.06370 1.08828 1.10083 1.11436 1.13162 Alpha virt. eigenvalues -- 1.13891 1.14389 1.16835 1.17854 1.18712 Alpha virt. eigenvalues -- 1.19093 1.19297 1.20167 1.21085 1.21881 Alpha virt. eigenvalues -- 1.22764 1.23032 1.24181 1.24853 1.26054 Alpha virt. eigenvalues -- 1.27258 1.29459 1.30271 1.31167 1.33035 Alpha virt. eigenvalues -- 1.33858 1.34123 1.34745 1.35166 1.35858 Alpha virt. eigenvalues -- 1.36068 1.36160 1.37906 1.38569 1.40211 Alpha virt. eigenvalues -- 1.40717 1.41816 1.42363 1.42553 1.43921 Alpha virt. eigenvalues -- 1.44953 1.46620 1.47997 1.48955 1.49412 Alpha virt. eigenvalues -- 1.50409 1.51438 1.52658 1.54291 1.54672 Alpha virt. eigenvalues -- 1.55731 1.57598 1.59352 1.59754 1.60292 Alpha virt. eigenvalues -- 1.61250 1.62025 1.63730 1.65599 1.66947 Alpha virt. eigenvalues -- 1.68187 1.68741 1.69336 1.70023 1.71525 Alpha virt. eigenvalues -- 1.73282 1.74222 1.77108 1.78167 1.80234 Alpha virt. eigenvalues -- 1.81727 1.82965 1.85178 1.86501 1.88564 Alpha virt. eigenvalues -- 1.89678 1.92896 1.94513 1.95230 1.96172 Alpha virt. eigenvalues -- 2.00785 2.02507 2.02893 2.08613 2.09724 Alpha virt. eigenvalues -- 2.11576 2.15631 2.17640 2.18460 2.20168 Alpha virt. eigenvalues -- 2.20310 2.23065 2.25296 2.28883 2.30154 Alpha virt. eigenvalues -- 2.31435 2.35832 2.37269 2.37651 2.38498 Alpha virt. eigenvalues -- 2.39279 2.41442 2.44491 2.46915 2.50926 Alpha virt. eigenvalues -- 2.51290 2.57580 2.58947 2.60885 2.65014 Alpha virt. eigenvalues -- 2.67877 2.69041 2.69937 2.70685 2.71298 Alpha virt. eigenvalues -- 2.71626 2.72578 2.73607 2.75387 2.75584 Alpha virt. eigenvalues -- 2.76752 2.77283 2.78555 2.80012 2.82306 Alpha virt. eigenvalues -- 2.85001 2.85887 2.86681 2.87073 2.87381 Alpha virt. eigenvalues -- 2.91051 2.92065 2.94035 2.94870 2.95916 Alpha virt. eigenvalues -- 2.97237 2.98190 2.99404 3.01878 3.02267 Alpha virt. eigenvalues -- 3.03234 3.05780 3.06296 3.10073 3.11559 Alpha virt. eigenvalues -- 3.13514 3.14376 3.16198 3.17123 3.17464 Alpha virt. eigenvalues -- 3.17789 3.19645 3.19936 3.20954 3.23040 Alpha virt. eigenvalues -- 3.23894 3.24947 3.26502 3.26842 3.28310 Alpha virt. eigenvalues -- 3.28940 3.29142 3.30821 3.32466 3.34009 Alpha virt. eigenvalues -- 3.35669 3.37760 3.39294 3.41160 3.43667 Alpha virt. eigenvalues -- 3.44742 3.45888 3.46795 3.48021 3.49411 Alpha virt. eigenvalues -- 3.49879 3.50299 3.52053 3.53040 3.55049 Alpha virt. eigenvalues -- 3.55647 3.56140 3.59769 3.59996 3.62130 Alpha virt. eigenvalues -- 3.62687 3.62762 3.63474 3.64956 3.65429 Alpha virt. eigenvalues -- 3.66366 3.67762 3.70196 3.71238 3.72005 Alpha virt. eigenvalues -- 3.72559 3.74151 3.75335 3.75926 3.76854 Alpha virt. eigenvalues -- 3.77741 3.78810 3.79178 3.79282 3.80848 Alpha virt. eigenvalues -- 3.81603 3.83905 3.84500 3.87029 3.87815 Alpha virt. eigenvalues -- 3.89694 3.90567 3.91479 3.93195 3.93831 Alpha virt. eigenvalues -- 3.94781 3.95326 3.97319 3.98225 3.98882 Alpha virt. eigenvalues -- 3.99581 4.01382 4.03402 4.03911 4.06990 Alpha virt. eigenvalues -- 4.07647 4.12270 4.16281 4.17775 4.18409 Alpha virt. eigenvalues -- 4.20652 4.31494 4.36777 4.42479 4.59770 Alpha virt. eigenvalues -- 4.61044 4.63076 4.64975 4.73939 4.76136 Alpha virt. eigenvalues -- 4.93176 4.95157 4.99166 5.00130 5.14091 Alpha virt. eigenvalues -- 5.22378 5.49295 5.51078 5.54662 5.59104 Alpha virt. eigenvalues -- 5.86733 5.91049 6.89252 6.95925 7.04173 Alpha virt. eigenvalues -- 7.05502 7.08566 7.11683 7.20156 7.21952 Alpha virt. eigenvalues -- 7.35844 7.38944 23.64059 23.65382 23.94797 Alpha virt. eigenvalues -- 24.03344 24.13705 24.15203 24.15728 24.17056 Alpha virt. eigenvalues -- 24.18951 24.20968 24.23901 24.25152 24.32773 Alpha virt. eigenvalues -- 24.35554 50.04068 50.05941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.322897 -0.370021 0.675732 -1.456706 -0.307842 -0.110220 2 C -0.370021 11.207858 -3.502466 0.590058 -1.879330 -0.079606 3 C 0.675732 -3.502466 17.463645 -5.415094 -0.052688 -2.462099 4 C -1.456706 0.590058 -5.415094 16.507821 -2.135245 0.876681 5 C -0.307842 -1.879330 -0.052688 -2.135245 9.521372 0.448852 6 C -0.110220 -0.079606 -2.462099 0.876681 0.448852 6.656074 7 C 0.091682 0.015379 1.124504 -2.272085 0.901110 -0.262560 8 C 0.797704 1.226851 -2.577023 -1.530755 -1.438183 0.533965 9 H 0.008168 -0.054038 -0.102946 -0.009055 -0.002823 0.034301 10 H -0.000225 0.001081 0.002611 -0.016503 0.027479 -0.072140 11 H -0.000112 0.000739 -0.008668 0.032391 -0.087428 0.441284 12 H 0.000139 0.002525 0.042046 -0.106080 0.457980 -0.086160 13 H -0.007810 -0.038001 -0.143777 0.506743 -0.068605 0.047434 14 O -0.261299 0.308568 -0.490738 0.286940 0.202914 0.027694 15 H 0.019219 -0.088775 0.189932 -0.192919 0.027229 -0.003765 16 H -0.142852 0.309317 -0.079106 0.098284 0.036475 0.006526 17 C -1.146735 -1.380556 0.391093 0.129579 0.546452 -0.064308 18 C -1.419614 -0.918406 1.796943 0.095666 0.118791 -0.071556 19 C -0.287911 -0.303178 0.073419 0.613339 0.119326 0.111568 20 C -0.227159 -0.031920 -0.024489 0.021745 0.011447 0.012901 21 C 0.336053 0.133120 -0.031791 -0.042859 -0.021613 -0.005960 22 C 0.930537 1.138263 -1.694627 -0.281874 -0.203214 0.071905 23 H -0.002273 0.010801 -0.003260 0.000746 -0.000116 0.000081 24 H 0.001320 0.001220 -0.000024 -0.000026 0.000005 -0.000012 25 H -0.000680 -0.000229 -0.000068 0.000135 -0.000056 0.000090 26 H 0.004892 0.001721 0.001082 0.001693 0.000299 -0.001123 27 H -0.038604 0.032704 0.011515 -0.015032 -0.013606 -0.000063 28 O 0.025306 -0.111987 -0.032841 0.252735 0.024705 0.018399 29 H 0.090623 -0.020836 0.006458 -0.033858 -0.043578 -0.006584 30 H 0.446758 0.016525 0.025313 0.017966 0.002790 0.000238 7 8 9 10 11 12 1 C 0.091682 0.797704 0.008168 -0.000225 -0.000112 0.000139 2 C 0.015379 1.226851 -0.054038 0.001081 0.000739 0.002525 3 C 1.124504 -2.577023 -0.102946 0.002611 -0.008668 0.042046 4 C -2.272085 -1.530755 -0.009055 -0.016503 0.032391 -0.106080 5 C 0.901110 -1.438183 -0.002823 0.027479 -0.087428 0.457980 6 C -0.262560 0.533965 0.034301 -0.072140 0.441284 -0.086160 7 C 6.955661 -0.605765 -0.047568 0.424923 -0.072975 0.025297 8 C -0.605765 10.158036 0.499444 -0.028575 0.032571 0.003132 9 H -0.047568 0.499444 0.584866 -0.008491 -0.000485 0.000115 10 H 0.424923 -0.028575 -0.008491 0.594770 -0.008125 -0.000439 11 H -0.072975 0.032571 -0.000485 -0.008125 0.597453 -0.008131 12 H 0.025297 0.003132 0.000115 -0.000439 -0.008131 0.592220 13 H -0.024942 0.040031 -0.000434 0.000118 -0.000491 -0.007201 14 O -0.015459 -0.087625 0.000915 0.000018 -0.000004 0.000070 15 H 0.004300 0.081520 0.000234 0.000006 -0.000007 0.000051 16 H 0.012978 -0.051089 0.006990 -0.000021 -0.000005 0.000034 17 C 0.087339 -0.347375 -0.007122 -0.001630 0.000207 0.001049 18 C -0.007746 -0.938245 0.016143 0.001002 -0.000301 -0.001267 19 C -0.043067 -0.729343 -0.010243 -0.000333 -0.000389 0.000090 20 C -0.025855 0.052314 0.002382 0.000886 -0.000038 0.000009 21 C 0.023216 -0.034485 -0.003993 -0.000316 0.000004 -0.000001 22 C -0.031948 1.198902 0.006247 -0.000259 -0.000026 0.000146 23 H -0.000738 0.001695 -0.000070 0.000000 -0.000000 -0.000000 24 H 0.000027 -0.000334 -0.000003 0.000000 0.000000 -0.000000 25 H 0.000070 -0.000280 0.000006 -0.000000 0.000000 0.000000 26 H -0.000481 -0.004089 -0.000016 0.000020 0.000000 -0.000000 27 H -0.002186 0.013195 -0.000024 -0.000052 0.000022 -0.000034 28 O -0.010684 -0.094205 -0.000159 -0.000009 0.000016 0.000190 29 H 0.004629 0.047515 -0.000015 0.000006 -0.000003 -0.000326 30 H -0.000244 -0.006765 -0.000289 -0.000001 0.000000 -0.000003 13 14 15 16 17 18 1 C -0.007810 -0.261299 0.019219 -0.142852 -1.146735 -1.419614 2 C -0.038001 0.308568 -0.088775 0.309317 -1.380556 -0.918406 3 C -0.143777 -0.490738 0.189932 -0.079106 0.391093 1.796943 4 C 0.506743 0.286940 -0.192919 0.098284 0.129579 0.095666 5 C -0.068605 0.202914 0.027229 0.036475 0.546452 0.118791 6 C 0.047434 0.027694 -0.003765 0.006526 -0.064308 -0.071556 7 C -0.024942 -0.015459 0.004300 0.012978 0.087339 -0.007746 8 C 0.040031 -0.087625 0.081520 -0.051089 -0.347375 -0.938245 9 H -0.000434 0.000915 0.000234 0.006990 -0.007122 0.016143 10 H 0.000118 0.000018 0.000006 -0.000021 -0.001630 0.001002 11 H -0.000491 -0.000004 -0.000007 -0.000005 0.000207 -0.000301 12 H -0.007201 0.000070 0.000051 0.000034 0.001049 -0.001267 13 H 0.594084 0.009048 -0.000125 0.000523 0.018036 -0.007072 14 O 0.009048 8.109285 0.240860 -0.042738 0.062707 0.030581 15 H -0.000125 0.240860 0.459137 -0.001772 0.005189 0.000597 16 H 0.000523 -0.042738 -0.001772 0.647224 0.111957 0.011395 17 C 0.018036 0.062707 0.005189 0.111957 13.122760 -2.916838 18 C -0.007072 0.030581 0.000597 0.011395 -2.916838 15.243383 19 C -0.002224 0.013517 -0.001627 0.010598 -0.971471 -0.401460 20 C 0.000356 -0.000292 0.000301 0.001555 -1.047667 0.526366 21 C -0.000697 -0.000760 -0.000478 -0.015655 -0.371892 -0.965125 22 C 0.001475 -0.018888 0.001491 -0.022161 -0.689555 -4.458214 23 H -0.000001 -0.000560 0.000005 0.000612 -0.097348 -0.020300 24 H 0.000000 -0.000005 0.000000 -0.000015 0.001362 -0.008282 25 H 0.000000 0.000001 -0.000000 0.000000 0.000634 0.017006 26 H 0.000001 -0.000005 0.000001 -0.000000 0.070401 -0.096122 27 H -0.000476 -0.001014 0.000013 -0.000332 -0.061159 0.496902 28 O -0.010584 0.028479 -0.004027 0.008114 -0.107060 0.213789 29 H 0.007086 0.006402 -0.004688 0.000388 -0.057455 0.021233 30 H -0.000410 -0.005270 -0.000521 -0.004577 -0.147782 0.005287 19 20 21 22 23 24 1 C -0.287911 -0.227159 0.336053 0.930537 -0.002273 0.001320 2 C -0.303178 -0.031920 0.133120 1.138263 0.010801 0.001220 3 C 0.073419 -0.024489 -0.031791 -1.694627 -0.003260 -0.000024 4 C 0.613339 0.021745 -0.042859 -0.281874 0.000746 -0.000026 5 C 0.119326 0.011447 -0.021613 -0.203214 -0.000116 0.000005 6 C 0.111568 0.012901 -0.005960 0.071905 0.000081 -0.000012 7 C -0.043067 -0.025855 0.023216 -0.031948 -0.000738 0.000027 8 C -0.729343 0.052314 -0.034485 1.198902 0.001695 -0.000334 9 H -0.010243 0.002382 -0.003993 0.006247 -0.000070 -0.000003 10 H -0.000333 0.000886 -0.000316 -0.000259 0.000000 0.000000 11 H -0.000389 -0.000038 0.000004 -0.000026 -0.000000 0.000000 12 H 0.000090 0.000009 -0.000001 0.000146 -0.000000 -0.000000 13 H -0.002224 0.000356 -0.000697 0.001475 -0.000001 0.000000 14 O 0.013517 -0.000292 -0.000760 -0.018888 -0.000560 -0.000005 15 H -0.001627 0.000301 -0.000478 0.001491 0.000005 0.000000 16 H 0.010598 0.001555 -0.015655 -0.022161 0.000612 -0.000015 17 C -0.971471 -1.047667 -0.371892 -0.689555 -0.097348 0.001362 18 C -0.401460 0.526366 -0.965125 -4.458214 -0.020300 -0.008282 19 C 7.405707 0.515722 0.075005 -0.431729 -0.001323 0.023035 20 C 0.515722 5.703266 0.337623 -0.047330 0.019067 -0.068222 21 C 0.075005 0.337623 5.756480 0.577452 -0.034141 0.412873 22 C -0.431729 -0.047330 0.577452 9.934663 0.453660 -0.027113 23 H -0.001323 0.019067 -0.034141 0.453660 0.602950 -0.008901 24 H 0.023035 -0.068222 0.412873 -0.027113 -0.008901 0.606124 25 H -0.063449 0.421539 -0.055216 0.014866 -0.000490 -0.008334 26 H 0.437106 -0.112291 0.024761 0.008652 0.000127 -0.000489 27 H -0.107785 0.023739 -0.008078 0.001230 -0.000415 0.000112 28 O 0.148311 0.022374 -0.037844 -0.114400 0.000413 0.000042 29 H -0.017017 -0.001257 0.005804 0.007649 -0.000207 -0.000003 30 H -0.003883 -0.000806 0.015766 -0.029084 0.007178 -0.000041 25 26 27 28 29 30 1 C -0.000680 0.004892 -0.038604 0.025306 0.090623 0.446758 2 C -0.000229 0.001721 0.032704 -0.111987 -0.020836 0.016525 3 C -0.000068 0.001082 0.011515 -0.032841 0.006458 0.025313 4 C 0.000135 0.001693 -0.015032 0.252735 -0.033858 0.017966 5 C -0.000056 0.000299 -0.013606 0.024705 -0.043578 0.002790 6 C 0.000090 -0.001123 -0.000063 0.018399 -0.006584 0.000238 7 C 0.000070 -0.000481 -0.002186 -0.010684 0.004629 -0.000244 8 C -0.000280 -0.004089 0.013195 -0.094205 0.047515 -0.006765 9 H 0.000006 -0.000016 -0.000024 -0.000159 -0.000015 -0.000289 10 H -0.000000 0.000020 -0.000052 -0.000009 0.000006 -0.000001 11 H 0.000000 0.000000 0.000022 0.000016 -0.000003 0.000000 12 H 0.000000 -0.000000 -0.000034 0.000190 -0.000326 -0.000003 13 H 0.000000 0.000001 -0.000476 -0.010584 0.007086 -0.000410 14 O 0.000001 -0.000005 -0.001014 0.028479 0.006402 -0.005270 15 H -0.000000 0.000001 0.000013 -0.004027 -0.004688 -0.000521 16 H 0.000000 -0.000000 -0.000332 0.008114 0.000388 -0.004577 17 C 0.000634 0.070401 -0.061159 -0.107060 -0.057455 -0.147782 18 C 0.017006 -0.096122 0.496902 0.213789 0.021233 0.005287 19 C -0.063449 0.437106 -0.107785 0.148311 -0.017017 -0.003883 20 C 0.421539 -0.112291 0.023739 0.022374 -0.001257 -0.000806 21 C -0.055216 0.024761 -0.008078 -0.037844 0.005804 0.015766 22 C 0.014866 0.008652 0.001230 -0.114400 0.007649 -0.029084 23 H -0.000490 0.000127 -0.000415 0.000413 -0.000207 0.007178 24 H -0.008334 -0.000489 0.000112 0.000042 -0.000003 -0.000041 25 H 0.608687 -0.008359 -0.000477 0.000005 0.000001 0.000000 26 H -0.008359 0.604594 -0.008321 -0.000019 -0.000020 0.000023 27 H -0.000477 -0.008321 0.572933 0.002098 -0.001827 -0.000302 28 O 0.000005 -0.000019 0.002098 7.973576 0.260839 -0.051603 29 H 0.000001 -0.000020 -0.001827 0.260839 0.483514 0.000447 30 H 0.000000 0.000023 -0.000302 -0.051603 0.000447 0.620981 Mulliken charges: 1 1 C 0.029034 2 C -0.217381 3 C 0.817412 4 C -0.524431 5 C -0.192899 6 C -0.061837 7 C -0.246813 8 C -0.212740 9 H 0.087962 10 H 0.084201 11 H 0.082501 12 H 0.084551 13 H 0.087913 14 O -0.403341 15 H 0.268619 16 H 0.097354 17 C 0.867189 18 C -0.364536 19 C -0.170312 20 C -0.086266 21 C -0.067255 22 C -0.296719 23 H 0.072808 24 H 0.075684 25 H 0.074599 26 H 0.075964 27 H 0.105322 28 O -0.403971 29 H 0.245083 30 H 0.092308 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121342 2 C -0.120027 3 C 0.817412 4 C -0.436517 5 C -0.108349 6 C 0.020664 7 C -0.162613 8 C -0.124777 14 O -0.134722 17 C 0.867189 18 C -0.259214 19 C -0.094348 20 C -0.011667 21 C 0.008429 22 C -0.223911 28 O -0.158889 Electronic spatial extent (au): = 3305.5370 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6864 Y= -2.5114 Z= -1.5001 Tot= 3.3766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1130 YY= -96.7008 ZZ= -96.4313 XY= 0.9872 XZ= -6.1778 YZ= -2.7645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9687 YY= -3.6191 ZZ= -3.3496 XY= 0.9872 XZ= -6.1778 YZ= -2.7645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6856 YYY= -23.2017 ZZZ= -4.9376 XYY= -0.8067 XXY= 2.5371 XXZ= 2.1807 XZZ= -11.3149 YZZ= -1.6027 YYZ= -1.7940 XYZ= -6.4118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2651.4901 YYYY= -1359.6177 ZZZZ= -503.7746 XXXY= -48.8490 XXXZ= -89.3947 YYYX= 32.3476 YYYZ= 7.3223 ZZZX= -16.3483 ZZZY= -6.4952 XXYY= -611.6353 XXZZ= -535.5706 YYZZ= -311.5293 XXYZ= -17.8520 YYXZ= -3.7884 ZZXY= -6.4464 N-N= 1.089860234420D+03 E-N=-3.793732401266D+03 KE= 6.912497368100D+02 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 -0.013178446 -0.001227194 -0.008272592 2 6 -0.007127394 -0.019920228 0.009263142 3 6 -0.046268279 -0.007089511 -0.015886095 4 6 -0.020825425 0.053181494 -0.019986919 5 6 0.035121060 0.055469150 0.000521199 6 6 0.060743535 0.000949991 0.024915611 7 6 0.025059178 -0.053965606 0.023462279 8 6 -0.031659205 -0.055078146 0.002081445 9 1 0.004437797 0.010552429 -0.000397359 10 1 -0.005322680 0.009734283 -0.004437343 11 1 -0.010967143 -0.000082528 -0.004478074 12 1 -0.006412202 -0.009780480 -0.000418136 13 1 0.005656315 -0.006696399 0.008923587 14 8 -0.016051390 0.006209678 -0.019006180 15 1 0.005461627 0.009650692 0.020750884 16 1 0.010669351 0.005400944 -0.009015264 17 6 -0.025248073 0.037610087 0.016851547 18 6 0.039544504 0.048432542 0.018476640 19 6 0.062586025 -0.002104847 -0.003071271 20 6 0.028963888 -0.054568365 -0.024509405 21 6 -0.035002888 -0.050853374 -0.019339420 22 6 -0.063420461 0.001096983 0.003897294 23 1 0.009828285 0.001478202 -0.000878787 24 1 0.006028537 0.009285884 0.003362936 25 1 -0.005232983 0.009360263 0.003827082 26 1 -0.011682633 0.001388463 0.000776735 27 1 -0.008741744 -0.007863451 -0.005808758 28 8 -0.001644073 -0.004575269 -0.019488296 29 1 0.004752963 0.018691856 0.009059788 30 1 0.009931954 -0.004687541 0.008823733 ------------------------------------------------------------------- Cartesian Forces: Max 0.063420461 RMS 0.023726873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059774857 RMS 0.016332366 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00556 0.00566 0.01539 0.01561 Eigenvalues --- 0.01889 0.01893 0.02817 0.02818 0.02831 Eigenvalues --- 0.02832 0.02836 0.02838 0.02849 0.02850 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02863 Eigenvalues --- 0.02864 0.02865 0.02867 0.04790 0.04809 Eigenvalues --- 0.05335 0.05394 0.08126 0.08152 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17626 0.17674 0.19859 0.19975 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23477 Eigenvalues --- 0.23477 0.24999 0.25000 0.28677 0.30771 Eigenvalues --- 0.30840 0.31758 0.31827 0.33235 0.33244 Eigenvalues --- 0.33262 0.33266 0.33278 0.33285 0.33301 Eigenvalues --- 0.33344 0.33358 0.33378 0.43756 0.44016 Eigenvalues --- 0.49994 0.50019 0.50216 0.50249 0.56164 Eigenvalues --- 0.56167 0.56469 0.56514 0.56754 0.56804 Eigenvalues --- 0.56888 0.56910 0.59544 0.59655 RFO step: Lambda=-7.82572621D-02 EMin= 2.60407965D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.14208325 RMS(Int)= 0.00400473 Iteration 2 RMS(Cart)= 0.00831078 RMS(Int)= 0.00034213 Iteration 3 RMS(Cart)= 0.00004505 RMS(Int)= 0.00034158 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90681 0.01629 0.00000 0.03545 0.03545 2.94226 R2 2.86453 0.00677 0.00000 0.01393 0.01393 2.87846 R3 2.66435 0.01653 0.00000 0.02534 0.02534 2.68969 R4 2.11162 -0.01253 0.00000 -0.02510 -0.02510 2.08652 R5 2.86320 0.01421 0.00000 0.02920 0.02920 2.89240 R6 2.66748 0.01858 0.00000 0.02862 0.02862 2.69609 R7 2.11290 -0.01274 0.00000 -0.02557 -0.02557 2.08732 R8 2.54242 0.05977 0.00000 0.07466 0.07468 2.61711 R9 2.54244 0.05342 0.00000 0.06652 0.06653 2.60898 R10 2.53489 0.05382 0.00000 0.06630 0.06631 2.60120 R11 2.08428 -0.01115 0.00000 -0.02151 -0.02151 2.06277 R12 2.53462 0.05241 0.00000 0.06428 0.06426 2.59888 R13 2.08554 -0.01169 0.00000 -0.02260 -0.02260 2.06295 R14 2.53528 0.05283 0.00000 0.06463 0.06461 2.59989 R15 2.08593 -0.01185 0.00000 -0.02290 -0.02290 2.06303 R16 2.53615 0.05209 0.00000 0.06386 0.06386 2.60001 R17 2.08624 -0.01193 0.00000 -0.02308 -0.02308 2.06316 R18 2.08526 -0.01133 0.00000 -0.02189 -0.02189 2.06337 R19 1.78003 0.02260 0.00000 0.02665 0.02665 1.80669 R20 2.54278 0.05291 0.00000 0.06577 0.06577 2.60855 R21 2.54181 0.05321 0.00000 0.06603 0.06603 2.60783 R22 2.53598 0.05264 0.00000 0.06474 0.06475 2.60073 R23 2.08393 -0.01277 0.00000 -0.02463 -0.02463 2.05931 R24 2.53456 0.05487 0.00000 0.06744 0.06744 2.60200 R25 2.08641 -0.01176 0.00000 -0.02274 -0.02274 2.06367 R26 2.53429 0.05309 0.00000 0.06522 0.06522 2.59950 R27 2.08565 -0.01138 0.00000 -0.02200 -0.02200 2.06366 R28 2.53613 0.05343 0.00000 0.06575 0.06574 2.60188 R29 2.08586 -0.01156 0.00000 -0.02235 -0.02235 2.06351 R30 2.08452 -0.00982 0.00000 -0.01896 -0.01896 2.06556 R31 1.77914 0.01812 0.00000 0.02133 0.02133 1.80047 A1 1.95034 0.00127 0.00000 0.01054 0.00933 1.95967 A2 1.90976 0.01596 0.00000 0.06308 0.06280 1.97256 A3 1.91629 -0.00942 0.00000 -0.04471 -0.04456 1.87174 A4 1.91667 -0.00474 0.00000 0.00059 -0.00091 1.91576 A5 1.91287 -0.00121 0.00000 -0.02212 -0.02251 1.89036 A6 1.85551 -0.00201 0.00000 -0.00827 -0.00747 1.84803 A7 1.95339 0.02483 0.00000 0.07671 0.07690 2.03028 A8 1.90260 -0.01206 0.00000 -0.02515 -0.02701 1.87559 A9 1.91928 -0.01139 0.00000 -0.05221 -0.05167 1.86762 A10 1.90715 0.00069 0.00000 0.01839 0.01794 1.92509 A11 1.91786 -0.01026 0.00000 -0.03776 -0.03654 1.88132 A12 1.86117 0.00736 0.00000 0.01762 0.01684 1.87801 A13 2.09987 0.01457 0.00000 0.03502 0.03497 2.13484 A14 2.11612 -0.01046 0.00000 -0.02557 -0.02561 2.09051 A15 2.06719 -0.00411 0.00000 -0.00949 -0.00949 2.05770 A16 2.11164 0.00072 0.00000 0.00283 0.00284 2.11447 A17 2.09823 0.00342 0.00000 0.01120 0.01117 2.10940 A18 2.07332 -0.00414 0.00000 -0.01402 -0.01405 2.05928 A19 2.09452 0.00053 0.00000 0.00166 0.00165 2.09617 A20 2.09469 -0.00071 0.00000 -0.00234 -0.00233 2.09236 A21 2.09397 0.00019 0.00000 0.00067 0.00068 2.09465 A22 2.08750 -0.00056 0.00000 -0.00227 -0.00231 2.08519 A23 2.09697 0.00023 0.00000 0.00099 0.00100 2.09797 A24 2.09871 0.00033 0.00000 0.00130 0.00131 2.10002 A25 2.09590 0.00080 0.00000 0.00094 0.00090 2.09680 A26 2.09175 0.00026 0.00000 0.00174 0.00176 2.09350 A27 2.09554 -0.00106 0.00000 -0.00268 -0.00266 2.09288 A28 2.10951 0.00265 0.00000 0.00651 0.00651 2.11602 A29 2.09654 -0.00305 0.00000 -0.00903 -0.00903 2.08751 A30 2.07713 0.00041 0.00000 0.00252 0.00252 2.07965 A31 1.85890 0.01021 0.00000 0.03405 0.03405 1.89295 A32 2.11212 0.00499 0.00000 0.01231 0.01230 2.12443 A33 2.10540 -0.00539 0.00000 -0.01281 -0.01282 2.09258 A34 2.06564 0.00041 0.00000 0.00055 0.00054 2.06618 A35 2.11083 -0.00092 0.00000 -0.00271 -0.00271 2.10812 A36 2.10051 -0.00136 0.00000 -0.00472 -0.00473 2.09578 A37 2.07181 0.00229 0.00000 0.00748 0.00747 2.07929 A38 2.09537 0.00116 0.00000 0.00333 0.00333 2.09870 A39 2.09769 -0.00152 0.00000 -0.00479 -0.00479 2.09290 A40 2.09011 0.00036 0.00000 0.00147 0.00147 2.09158 A41 2.08808 -0.00085 0.00000 -0.00178 -0.00177 2.08631 A42 2.09757 0.00055 0.00000 0.00131 0.00130 2.09887 A43 2.09753 0.00030 0.00000 0.00048 0.00047 2.09800 A44 2.09367 -0.00041 0.00000 -0.00081 -0.00081 2.09286 A45 2.09432 0.00061 0.00000 0.00178 0.00177 2.09610 A46 2.09518 -0.00021 0.00000 -0.00095 -0.00096 2.09423 A47 2.11276 0.00062 0.00000 0.00143 0.00143 2.11419 A48 2.09473 -0.00180 0.00000 -0.00567 -0.00567 2.08906 A49 2.07568 0.00118 0.00000 0.00425 0.00425 2.07992 A50 1.84245 0.01795 0.00000 0.05984 0.05984 1.90229 D1 1.06210 -0.00040 0.00000 0.00034 0.00042 1.06251 D2 -3.10935 0.00829 0.00000 0.05579 0.05561 -3.05374 D3 -1.07474 0.00373 0.00000 0.03289 0.03378 -1.04096 D4 -1.06454 -0.00624 0.00000 -0.05083 -0.05165 -1.11619 D5 1.04720 0.00245 0.00000 0.00463 0.00354 1.05074 D6 3.08181 -0.00211 0.00000 -0.01828 -0.01829 3.06352 D7 -3.09476 -0.00762 0.00000 -0.05163 -0.05144 3.13699 D8 -0.98302 0.00107 0.00000 0.00382 0.00375 -0.97927 D9 1.05159 -0.00349 0.00000 -0.01909 -0.01808 1.03351 D10 -1.40379 -0.01223 0.00000 -0.07214 -0.07196 -1.47575 D11 1.73045 -0.01134 0.00000 -0.06490 -0.06473 1.66572 D12 0.71887 0.00557 0.00000 0.01527 0.01505 0.73391 D13 -2.43008 0.00646 0.00000 0.02251 0.02227 -2.40781 D14 2.75110 -0.00029 0.00000 -0.00722 -0.00716 2.74394 D15 -0.39785 0.00059 0.00000 0.00002 0.00007 -0.39778 D16 -0.00000 0.00149 0.00000 0.00278 0.00294 0.00294 D17 -2.14675 -0.00750 0.00000 -0.05231 -0.05266 -2.19942 D18 2.06843 -0.00241 0.00000 -0.02165 -0.02146 2.04696 D19 1.35031 0.00546 0.00000 0.05470 0.05552 1.40583 D20 -1.79453 0.00362 0.00000 0.03979 0.04054 -1.75398 D21 -0.75879 0.00407 0.00000 0.02420 0.02335 -0.73544 D22 2.37956 0.00224 0.00000 0.00929 0.00837 2.38793 D23 -2.79522 0.00066 0.00000 0.01387 0.01400 -2.78122 D24 0.34312 -0.00118 0.00000 -0.00104 -0.00097 0.34215 D25 -2.49071 -0.01484 0.00000 -0.06696 -0.06684 -2.55755 D26 -0.35095 0.00858 0.00000 0.02335 0.02288 -0.32807 D27 1.72112 0.00092 0.00000 -0.00171 -0.00137 1.71976 D28 3.12530 -0.00010 0.00000 -0.00135 -0.00159 3.12371 D29 -0.01762 0.00132 0.00000 0.00916 0.00904 -0.00859 D30 -0.01314 0.00169 0.00000 0.01318 0.01315 0.00001 D31 3.12713 0.00312 0.00000 0.02369 0.02377 -3.13228 D32 -3.12507 0.00009 0.00000 0.00148 0.00123 -3.12384 D33 0.01560 0.00062 0.00000 0.00555 0.00532 0.02092 D34 0.01333 -0.00167 0.00000 -0.01307 -0.01301 0.00033 D35 -3.12918 -0.00114 0.00000 -0.00901 -0.00891 -3.13810 D36 0.00292 -0.00054 0.00000 -0.00430 -0.00437 -0.00145 D37 -3.13875 -0.00010 0.00000 -0.00091 -0.00094 -3.13969 D38 -3.13737 -0.00195 0.00000 -0.01468 -0.01471 3.13110 D39 0.00415 -0.00150 0.00000 -0.01128 -0.01128 -0.00713 D40 0.00736 -0.00063 0.00000 -0.00485 -0.00482 0.00253 D41 -3.13754 0.00019 0.00000 0.00147 0.00150 -3.13604 D42 -3.13416 -0.00107 0.00000 -0.00825 -0.00826 3.14077 D43 0.00413 -0.00025 0.00000 -0.00192 -0.00194 0.00219 D44 -0.00715 0.00064 0.00000 0.00492 0.00495 -0.00220 D45 3.13545 0.00071 0.00000 0.00556 0.00555 3.14100 D46 3.13775 -0.00019 0.00000 -0.00141 -0.00138 3.13637 D47 -0.00283 -0.00012 0.00000 -0.00077 -0.00078 -0.00362 D48 -0.00333 0.00050 0.00000 0.00413 0.00410 0.00077 D49 3.13918 -0.00002 0.00000 0.00011 0.00003 3.13921 D50 3.13725 0.00043 0.00000 0.00349 0.00351 3.14076 D51 -0.00343 -0.00009 0.00000 -0.00052 -0.00056 -0.00399 D52 3.13808 0.00030 0.00000 0.00263 0.00267 3.14075 D53 0.00430 -0.00083 0.00000 -0.00568 -0.00562 -0.00131 D54 0.00368 -0.00055 0.00000 -0.00439 -0.00439 -0.00071 D55 -3.13009 -0.00167 0.00000 -0.01270 -0.01269 3.14040 D56 -3.13753 -0.00012 0.00000 -0.00111 -0.00105 -3.13858 D57 -0.00124 0.00007 0.00000 0.00026 0.00030 -0.00094 D58 -0.00311 0.00076 0.00000 0.00599 0.00599 0.00289 D59 3.13319 0.00096 0.00000 0.00736 0.00734 3.14053 D60 -0.00207 0.00004 0.00000 0.00040 0.00041 -0.00166 D61 -3.13850 -0.00035 0.00000 -0.00250 -0.00250 -3.14100 D62 3.13183 0.00112 0.00000 0.00852 0.00857 3.14040 D63 -0.00460 0.00074 0.00000 0.00563 0.00566 0.00106 D64 -0.00021 0.00027 0.00000 0.00210 0.00210 0.00189 D65 -3.13866 -0.00028 0.00000 -0.00210 -0.00211 -3.14077 D66 3.13624 0.00065 0.00000 0.00497 0.00499 3.14123 D67 -0.00220 0.00010 0.00000 0.00077 0.00078 -0.00142 D68 0.00078 -0.00006 0.00000 -0.00052 -0.00052 0.00026 D69 -3.13729 -0.00060 0.00000 -0.00457 -0.00457 3.14133 D70 3.13923 0.00049 0.00000 0.00368 0.00368 -3.14027 D71 0.00116 -0.00005 0.00000 -0.00037 -0.00036 0.00079 D72 0.00091 -0.00047 0.00000 -0.00361 -0.00360 -0.00269 D73 -3.13544 -0.00065 0.00000 -0.00493 -0.00491 -3.14035 D74 3.13898 0.00007 0.00000 0.00045 0.00045 3.13943 D75 0.00263 -0.00011 0.00000 -0.00087 -0.00086 0.00177 Item Value Threshold Converged? Maximum Force 0.059775 0.000450 NO RMS Force 0.016332 0.000300 NO Maximum Displacement 0.618813 0.001800 NO RMS Displacement 0.147222 0.001200 NO Predicted change in Energy=-4.240177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001892 -0.003476 -0.044391 2 6 0 0.047714 0.027043 1.511498 3 6 0 1.440425 0.052102 2.145881 4 6 0 2.183202 1.215818 2.255569 5 6 0 3.424997 1.214614 2.849444 6 6 0 3.949661 0.045506 3.348723 7 6 0 3.225095 -1.119568 3.246548 8 6 0 1.984617 -1.111664 2.651438 9 1 0 1.424428 -2.045927 2.576904 10 1 0 3.634389 -2.052222 3.639760 11 1 0 4.932143 0.043603 3.824697 12 1 0 3.991966 2.144315 2.926468 13 1 0 1.795851 2.164778 1.880128 14 8 0 -0.712678 1.154836 1.942071 15 1 0 -0.310895 1.505747 2.735467 16 1 0 -0.469753 -0.880928 1.869094 17 6 0 0.676611 -1.239938 -0.619695 18 6 0 2.039406 -1.286300 -0.834416 19 6 0 2.632629 -2.414041 -1.354362 20 6 0 1.870399 -3.517309 -1.666940 21 6 0 0.511176 -3.483793 -1.457988 22 6 0 -0.076120 -2.351380 -0.939865 23 1 0 -1.156986 -2.338391 -0.777649 24 1 0 -0.102100 -4.353459 -1.702857 25 1 0 2.341055 -4.412522 -2.078799 26 1 0 3.712144 -2.435394 -1.517926 27 1 0 2.660088 -0.423889 -0.592484 28 8 0 0.544467 1.167209 -0.641746 29 1 0 0.844005 1.755128 0.045568 30 1 0 -1.066197 -0.023784 -0.337577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556978 0.000000 3 C 2.623101 1.530593 0.000000 4 C 3.398695 2.554827 1.384913 0.000000 5 C 4.647751 3.821841 2.405195 1.376496 0.000000 6 C 5.208684 4.312880 2.782649 2.384322 1.375269 7 C 4.742297 3.797482 2.401942 2.742555 2.376144 8 C 3.527292 2.519467 1.380611 2.369245 2.743260 9 H 3.616239 2.706962 2.141907 3.364220 3.835060 10 H 5.567123 4.660159 3.387231 3.834320 3.367590 11 H 6.270308 5.404518 3.874351 3.375341 2.143333 12 H 5.421246 4.694903 3.390728 2.140990 1.091664 13 H 3.411301 2.785997 2.158784 1.091569 2.120495 14 O 2.406852 1.426711 2.427635 2.913439 4.236420 15 H 3.178183 1.952758 2.351130 2.556341 3.748951 16 H 2.156442 1.104563 2.143814 3.403510 4.530062 17 C 1.523213 2.557878 3.146616 4.070344 5.060966 18 C 2.537060 3.345896 3.321486 3.978603 4.663181 19 C 3.803622 4.566599 4.444650 5.139014 5.609543 20 C 4.299437 5.097752 5.240532 6.155194 6.723511 21 C 3.791319 4.621538 5.133608 6.218723 7.008520 22 C 2.513968 3.417808 4.195053 5.295304 6.271603 23 H 2.706240 3.505250 4.583452 5.743664 6.839168 24 H 4.656490 5.435377 6.049888 7.204762 8.010449 25 H 5.391465 6.152998 6.212240 7.105623 7.558252 26 H 4.677562 5.354349 4.977130 5.468846 5.699029 27 H 2.750143 3.384461 3.035258 3.320763 3.888013 28 O 1.423322 2.486604 3.133220 3.329001 4.526378 29 H 1.953541 2.401938 2.768994 2.639774 3.849077 30 H 1.104136 2.159273 3.529374 4.338158 5.644604 6 7 8 9 10 6 C 0.000000 7 C 1.375803 0.000000 8 C 2.384670 1.375865 0.000000 9 H 3.368472 2.132830 1.091886 0.000000 10 H 2.141159 1.091778 2.140836 2.452270 0.000000 11 H 1.091708 2.145050 3.376254 4.269332 2.472013 12 H 2.141281 3.368008 3.834905 4.926721 4.271717 13 H 3.359610 3.833637 3.371294 4.284097 4.925405 14 O 4.994666 4.730817 3.593831 3.900656 5.662540 15 H 4.545406 4.433588 3.482424 3.956119 5.389077 16 H 4.751716 3.950472 2.586355 2.333696 4.620732 17 C 5.302223 4.632180 3.525287 3.380399 5.248925 18 C 4.787634 4.252990 3.490656 3.548569 4.811326 19 C 5.468360 4.816123 4.261753 4.129178 5.106437 20 C 6.494141 5.632648 4.944548 4.513765 5.780935 21 C 6.883575 5.923476 4.968440 4.379708 6.147429 22 C 6.351690 5.471876 4.322151 3.835702 5.901724 23 H 6.984823 6.073082 4.809695 4.242907 6.523241 24 H 7.828546 6.784164 5.815798 5.096209 6.913798 25 H 7.205527 6.323321 5.779087 5.302504 6.320257 26 H 5.467683 4.966772 4.703212 4.706694 5.172484 27 H 4.173301 3.942254 3.384128 3.768672 4.638170 28 O 5.364457 5.247279 4.255861 4.632309 6.184145 29 H 4.845486 4.917289 4.038570 4.603539 5.932990 30 H 6.225146 5.697533 4.407398 4.334337 6.483000 11 12 13 14 15 11 H 0.000000 12 H 2.470574 0.000000 13 H 4.256414 2.432729 0.000000 14 O 6.053357 4.907320 2.704910 0.000000 15 H 5.551012 4.354178 2.367341 0.956058 0.000000 16 H 5.818902 5.493367 3.795973 2.051505 2.544024 17 C 6.285671 5.917772 4.369657 3.771964 4.446467 18 C 5.643041 5.452143 4.397500 4.608904 5.105243 19 C 6.176604 6.399368 5.668130 5.898680 6.384024 20 C 7.225819 7.593051 6.698758 6.444081 7.026402 21 C 7.739136 7.938196 6.685787 5.880059 6.569351 22 C 7.315716 7.190906 5.643786 4.583046 5.332974 23 H 7.995810 7.767036 6.005127 4.449373 5.275913 24 H 8.673616 8.967335 7.676419 6.633221 7.353408 25 H 7.837222 8.412509 7.696182 7.515860 8.076874 26 H 6.014769 6.387853 6.031627 6.666362 7.057534 27 H 4.989216 4.555501 3.682650 4.504652 4.860606 28 O 6.361077 5.056890 2.986796 2.873443 3.500260 29 H 5.824431 4.284940 2.106996 2.525933 2.937949 30 H 7.301312 6.398411 4.230761 2.590543 3.514762 16 17 18 19 20 16 H 0.000000 17 C 2.763533 0.000000 18 C 3.710684 1.380386 0.000000 19 C 4.729258 2.396718 1.376247 0.000000 20 C 4.993031 2.776377 2.387270 1.376917 0.000000 21 C 4.336658 2.401039 2.748327 2.378165 1.375598 22 C 3.194907 1.380006 2.370858 2.740995 2.382638 23 H 3.098667 2.143274 3.365567 3.833993 3.368344 24 H 4.995246 3.387276 3.840273 3.370687 2.142705 25 H 5.996554 3.868416 3.378275 2.145635 1.092040 26 H 5.601476 3.383843 2.141414 1.092045 2.141208 27 H 4.008012 2.144961 1.089739 2.131177 3.368577 28 O 3.395266 2.410873 2.879527 4.206375 4.975322 29 H 3.464102 3.072624 3.384322 4.747730 5.637797 30 H 2.441279 2.143829 3.389036 4.519789 4.753474 21 22 23 24 25 21 C 0.000000 22 C 1.376854 0.000000 23 H 2.134847 1.093048 0.000000 24 H 1.091965 2.142698 2.455462 0.000000 25 H 2.143922 3.374643 4.269813 2.472615 0.000000 26 H 3.368817 3.833035 4.926037 4.273362 2.470525 27 H 3.837959 3.364927 4.274302 4.929922 4.268502 28 O 4.722201 3.585314 3.899057 5.658780 6.035416 29 H 5.460563 4.322166 4.630178 6.423935 6.692831 30 H 3.964226 2.600136 2.357819 4.641073 5.822563 26 27 28 29 30 26 H 0.000000 27 H 2.451411 0.000000 28 O 4.876537 2.647616 0.000000 29 H 5.313304 2.907470 0.952770 0.000000 30 H 5.481024 3.756363 2.026135 2.638219 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.625576 1.672149 0.173570 2 6 0 -0.596236 1.424105 -0.759078 3 6 0 -1.466142 0.208663 -0.429410 4 6 0 -2.429624 0.235616 0.565054 5 6 0 -3.213066 -0.865338 0.827466 6 6 0 -3.048928 -2.018717 0.096616 7 6 0 -2.095232 -2.062392 -0.894036 8 6 0 -1.315124 -0.958595 -1.151067 9 1 0 -0.561558 -1.011708 -1.939440 10 1 0 -1.957942 -2.974202 -1.478617 11 1 0 -3.672891 -2.891183 0.299839 12 1 0 -3.967662 -0.820672 1.615070 13 1 0 -2.595901 1.136036 1.159291 14 8 0 -1.385204 2.612813 -0.756403 15 1 0 -2.304822 2.365938 -0.842438 16 1 0 -0.200144 1.288397 -1.781210 17 6 0 1.610767 0.510569 0.155978 18 6 0 1.440516 -0.597755 0.961023 19 6 0 2.342229 -1.636955 0.928870 20 6 0 3.430706 -1.584988 0.087195 21 6 0 3.611956 -0.485921 -0.719943 22 6 0 2.707326 0.551308 -0.680871 23 1 0 2.862488 1.418237 -1.328259 24 1 0 4.472098 -0.435016 -1.390727 25 1 0 4.145888 -2.409839 0.060992 26 1 0 2.193361 -2.507255 1.571503 27 1 0 0.584910 -0.658337 1.633182 28 8 0 0.251259 1.965515 1.515087 29 1 0 -0.699002 1.949798 1.582373 30 1 0 1.144393 2.572686 -0.199229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8007708 0.4196149 0.3299482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1060.8513579809 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999790 0.014082 -0.006407 0.013476 Ang= 2.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.557145572 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0037 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 -0.000889384 -0.000644653 -0.002404955 2 6 0.001170625 -0.004086411 0.005573497 3 6 -0.013629914 -0.002272402 -0.010033832 4 6 -0.008047392 0.016608558 -0.007319142 5 6 0.010218463 0.015684442 0.001768148 6 6 0.018130428 -0.000020900 0.008441781 7 6 0.007269801 -0.016238264 0.006698746 8 6 -0.009533510 -0.018072468 -0.000732288 9 1 0.001876629 0.004547785 0.000145103 10 1 -0.002389590 0.004226870 -0.001854395 11 1 -0.004639737 -0.000042870 -0.002247725 12 1 -0.002959427 -0.004143434 -0.000655257 13 1 0.000114584 -0.003640474 0.001680414 14 8 -0.004149485 0.003600940 -0.010157245 15 1 0.000757775 0.001606629 0.007358473 16 1 0.004442572 0.002256727 -0.004362205 17 6 -0.008584752 0.010779011 0.005983856 18 6 0.012694990 0.015165868 0.003970998 19 6 0.017953491 -0.000583424 -0.002611713 20 6 0.008388391 -0.016499384 -0.007517118 21 6 -0.010240488 -0.015764217 -0.003598075 22 6 -0.019774854 -0.000473641 0.003814096 23 1 0.004437965 0.000869134 -0.001287195 24 1 0.002609628 0.004307040 0.000970620 25 1 -0.002234629 0.004313126 0.001714839 26 1 -0.005058790 0.000614622 0.000848423 27 1 -0.004016839 -0.002505403 -0.001718113 28 8 0.001632552 -0.005856519 -0.004245394 29 1 0.000353083 0.008303569 0.006179458 30 1 0.004097812 -0.002039856 0.005596201 ------------------------------------------------------------------- Cartesian Forces: Max 0.019774854 RMS 0.007531075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015078154 RMS 0.004501959 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.70D-02 DEPred=-4.24D-02 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0642D+00 Trust test= 8.73D-01 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00558 0.00572 0.01539 0.01562 Eigenvalues --- 0.01888 0.01893 0.02817 0.02820 0.02832 Eigenvalues --- 0.02833 0.02836 0.02842 0.02849 0.02850 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02863 Eigenvalues --- 0.02864 0.02865 0.02867 0.04434 0.04901 Eigenvalues --- 0.05269 0.05375 0.08129 0.08391 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16225 0.18373 0.18547 0.20473 0.21124 Eigenvalues --- 0.21999 0.22000 0.22000 0.22003 0.23471 Eigenvalues --- 0.23526 0.24998 0.25411 0.28953 0.30777 Eigenvalues --- 0.30830 0.31785 0.31901 0.33126 0.33239 Eigenvalues --- 0.33251 0.33264 0.33273 0.33283 0.33298 Eigenvalues --- 0.33336 0.33367 0.33416 0.43753 0.44157 Eigenvalues --- 0.50241 0.50262 0.50478 0.50515 0.54606 Eigenvalues --- 0.56169 0.56441 0.56528 0.56690 0.56786 Eigenvalues --- 0.56884 0.56910 0.59503 0.60023 RFO step: Lambda=-6.24042999D-03 EMin= 2.60600614D-03 Quartic linear search produced a step of 0.38213. Iteration 1 RMS(Cart)= 0.08137006 RMS(Int)= 0.00242187 Iteration 2 RMS(Cart)= 0.00318748 RMS(Int)= 0.00023678 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00023674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94226 -0.00574 0.01355 -0.04269 -0.02915 2.91312 R2 2.87846 -0.00210 0.00532 -0.01537 -0.01005 2.86841 R3 2.68969 0.00196 0.00968 -0.00503 0.00466 2.69434 R4 2.08652 -0.00540 -0.00959 -0.01186 -0.02145 2.06507 R5 2.89240 -0.00502 0.01116 -0.03491 -0.02375 2.86865 R6 2.69609 0.00508 0.01093 0.00325 0.01419 2.71028 R7 2.08732 -0.00535 -0.00977 -0.01149 -0.02126 2.06606 R8 2.61711 0.01256 0.02854 -0.00215 0.02640 2.64351 R9 2.60898 0.01455 0.02542 0.00628 0.03171 2.64068 R10 2.60120 0.01452 0.02534 0.00589 0.03123 2.63243 R11 2.06277 -0.00378 -0.00822 -0.00587 -0.01409 2.04868 R12 2.59888 0.01508 0.02456 0.00827 0.03282 2.63170 R13 2.06295 -0.00511 -0.00864 -0.01082 -0.01946 2.04349 R14 2.59989 0.01499 0.02469 0.00798 0.03266 2.63256 R15 2.06303 -0.00516 -0.00875 -0.01088 -0.01963 2.04340 R16 2.60001 0.01384 0.02440 0.00546 0.02986 2.62987 R17 2.06316 -0.00517 -0.00882 -0.01089 -0.01971 2.04345 R18 2.06337 -0.00486 -0.00836 -0.01012 -0.01848 2.04488 R19 1.80669 0.00701 0.01019 0.00447 0.01465 1.82134 R20 2.60855 0.01356 0.02513 0.00423 0.02936 2.63791 R21 2.60783 0.01426 0.02523 0.00584 0.03106 2.63889 R22 2.60073 0.01379 0.02474 0.00484 0.02959 2.63032 R23 2.05931 -0.00465 -0.00941 -0.00801 -0.01742 2.04189 R24 2.60200 0.01500 0.02577 0.00662 0.03239 2.63439 R25 2.06367 -0.00514 -0.00869 -0.01090 -0.01960 2.04407 R26 2.59950 0.01462 0.02492 0.00673 0.03165 2.63115 R27 2.06366 -0.00515 -0.00841 -0.01123 -0.01963 2.04402 R28 2.60188 0.01433 0.02512 0.00586 0.03098 2.63286 R29 2.06351 -0.00511 -0.00854 -0.01095 -0.01949 2.04403 R30 2.06556 -0.00457 -0.00724 -0.01019 -0.01743 2.04813 R31 1.80047 0.00969 0.00815 0.01288 0.02103 1.82151 A1 1.95967 0.00052 0.00356 -0.00300 -0.00030 1.95937 A2 1.97256 -0.00093 0.02400 -0.02440 -0.00058 1.97198 A3 1.87174 -0.00280 -0.01703 -0.03371 -0.05098 1.82076 A4 1.91576 0.00178 -0.00035 0.02984 0.02881 1.94456 A5 1.89036 -0.00064 -0.00860 -0.00821 -0.01795 1.87241 A6 1.84803 0.00203 -0.00286 0.04071 0.03819 1.88622 A7 2.03028 -0.00041 0.02939 -0.04402 -0.01453 2.01576 A8 1.87559 -0.00402 -0.01032 -0.01556 -0.02626 1.84933 A9 1.86762 -0.00142 -0.01974 -0.01607 -0.03565 1.83196 A10 1.92509 0.00439 0.00686 0.03374 0.04003 1.96512 A11 1.88132 -0.00038 -0.01396 0.01374 -0.00110 1.88021 A12 1.87801 0.00193 0.00644 0.03269 0.03797 1.91597 A13 2.13484 -0.00229 0.01336 -0.02759 -0.01424 2.12059 A14 2.09051 0.00027 -0.00979 0.01312 0.00332 2.09383 A15 2.05770 0.00201 -0.00363 0.01450 0.01087 2.06857 A16 2.11447 -0.00110 0.00108 -0.00827 -0.00720 2.10727 A17 2.10940 -0.00056 0.00427 -0.01077 -0.00652 2.10288 A18 2.05928 0.00165 -0.00537 0.01902 0.01364 2.07291 A19 2.09617 0.00016 0.00063 0.00081 0.00143 2.09761 A20 2.09236 -0.00056 -0.00089 -0.00368 -0.00457 2.08779 A21 2.09465 0.00040 0.00026 0.00288 0.00314 2.09779 A22 2.08519 0.00000 -0.00088 0.00214 0.00123 2.08642 A23 2.09797 0.00005 0.00038 -0.00057 -0.00018 2.09779 A24 2.10002 -0.00005 0.00050 -0.00158 -0.00108 2.09894 A25 2.09680 -0.00015 0.00034 -0.00053 -0.00020 2.09660 A26 2.09350 0.00055 0.00067 0.00321 0.00389 2.09739 A27 2.09288 -0.00040 -0.00102 -0.00269 -0.00370 2.08918 A28 2.11602 -0.00093 0.00249 -0.00865 -0.00617 2.10985 A29 2.08751 -0.00029 -0.00345 0.00066 -0.00278 2.08473 A30 2.07965 0.00122 0.00096 0.00798 0.00895 2.08859 A31 1.89295 0.00165 0.01301 -0.00176 0.01126 1.90420 A32 2.12443 -0.00068 0.00470 -0.00897 -0.00428 2.12015 A33 2.09258 -0.00077 -0.00490 0.00172 -0.00319 2.08940 A34 2.06618 0.00145 0.00021 0.00725 0.00746 2.07364 A35 2.10812 -0.00088 -0.00104 -0.00453 -0.00561 2.10251 A36 2.09578 -0.00108 -0.00181 -0.00762 -0.00949 2.08628 A37 2.07929 0.00197 0.00285 0.01215 0.01493 2.09422 A38 2.09870 0.00035 0.00127 0.00081 0.00210 2.10080 A39 2.09290 -0.00070 -0.00183 -0.00333 -0.00518 2.08772 A40 2.09158 0.00035 0.00056 0.00254 0.00308 2.09465 A41 2.08631 -0.00007 -0.00068 0.00103 0.00035 2.08666 A42 2.09887 0.00002 0.00050 -0.00085 -0.00038 2.09849 A43 2.09800 0.00005 0.00018 -0.00019 -0.00004 2.09797 A44 2.09286 -0.00013 -0.00031 0.00027 -0.00006 2.09280 A45 2.09610 0.00035 0.00068 0.00160 0.00225 2.09834 A46 2.09423 -0.00022 -0.00036 -0.00188 -0.00228 2.09194 A47 2.11419 -0.00072 0.00055 -0.00485 -0.00432 2.10987 A48 2.08906 -0.00030 -0.00217 -0.00083 -0.00301 2.08605 A49 2.07992 0.00103 0.00162 0.00571 0.00732 2.08725 A50 1.90229 0.00232 0.02287 -0.00790 0.01496 1.91725 D1 1.06251 0.00011 0.00016 0.01833 0.01839 1.08091 D2 -3.05374 0.00237 0.02125 0.01892 0.03983 -3.01391 D3 -1.04096 0.00194 0.01291 0.04121 0.05424 -0.98672 D4 -1.11619 -0.00196 -0.01974 -0.00004 -0.01998 -1.13617 D5 1.05074 0.00030 0.00135 0.00055 0.00146 1.05220 D6 3.06352 -0.00013 -0.00699 0.02283 0.01587 3.07939 D7 3.13699 -0.00216 -0.01966 -0.01501 -0.03435 3.10263 D8 -0.97927 0.00010 0.00143 -0.01442 -0.01292 -0.99218 D9 1.03351 -0.00033 -0.00691 0.00787 0.00150 1.03501 D10 -1.47575 -0.00220 -0.02750 -0.09072 -0.11812 -1.59387 D11 1.66572 -0.00210 -0.02474 -0.08938 -0.11405 1.55166 D12 0.73391 -0.00166 0.00575 -0.10190 -0.09609 0.63782 D13 -2.40781 -0.00155 0.00851 -0.10056 -0.09203 -2.49983 D14 2.74394 0.00135 -0.00273 -0.04206 -0.04491 2.69904 D15 -0.39778 0.00146 0.00003 -0.04073 -0.04084 -0.43862 D16 0.00294 -0.00060 0.00112 -0.09765 -0.09626 -0.09331 D17 -2.19942 -0.00198 -0.02012 -0.09879 -0.11878 -2.31819 D18 2.04696 -0.00323 -0.00820 -0.12625 -0.13486 1.91210 D19 1.40583 0.00051 0.02122 0.02690 0.04832 1.45415 D20 -1.75398 0.00041 0.01549 0.02936 0.04505 -1.70893 D21 -0.73544 0.00262 0.00892 0.05335 0.06213 -0.67331 D22 2.38793 0.00252 0.00320 0.05582 0.05886 2.44679 D23 -2.78122 -0.00189 0.00535 -0.01246 -0.00715 -2.78837 D24 0.34215 -0.00199 -0.00037 -0.00999 -0.01042 0.33173 D25 -2.55755 -0.00231 -0.02554 -0.07753 -0.10318 -2.66073 D26 -0.32807 -0.00269 0.00874 -0.12128 -0.11349 -0.44157 D27 1.71976 0.00038 -0.00052 -0.06733 -0.06680 1.65296 D28 3.12371 0.00015 -0.00061 0.00619 0.00550 3.12921 D29 -0.00859 0.00037 0.00345 0.00947 0.01285 0.00426 D30 0.00001 0.00027 0.00503 0.00377 0.00880 0.00881 D31 -3.13228 0.00049 0.00908 0.00705 0.01614 -3.11614 D32 -3.12384 -0.00014 0.00047 -0.00621 -0.00583 -3.12967 D33 0.02092 -0.00009 0.00203 -0.00643 -0.00448 0.01644 D34 0.00033 -0.00028 -0.00497 -0.00429 -0.00926 -0.00893 D35 -3.13810 -0.00023 -0.00341 -0.00451 -0.00791 3.13718 D36 -0.00145 -0.00004 -0.00167 0.00047 -0.00120 -0.00265 D37 -3.13969 -0.00005 -0.00036 -0.00155 -0.00189 -3.14158 D38 3.13110 -0.00027 -0.00562 -0.00286 -0.00852 3.12258 D39 -0.00713 -0.00028 -0.00431 -0.00488 -0.00922 -0.01635 D40 0.00253 -0.00017 -0.00184 -0.00427 -0.00610 -0.00357 D41 -3.13604 0.00000 0.00057 -0.00067 -0.00009 -3.13613 D42 3.14077 -0.00017 -0.00316 -0.00226 -0.00542 3.13535 D43 0.00219 0.00001 -0.00074 0.00135 0.00060 0.00279 D44 -0.00220 0.00016 0.00189 0.00377 0.00566 0.00346 D45 3.14100 0.00022 0.00212 0.00577 0.00787 -3.13431 D46 3.13637 -0.00002 -0.00053 0.00016 -0.00036 3.13601 D47 -0.00362 0.00004 -0.00030 0.00216 0.00185 -0.00176 D48 0.00077 0.00007 0.00157 0.00057 0.00211 0.00288 D49 3.13921 0.00002 0.00001 0.00078 0.00074 3.13994 D50 3.14076 0.00001 0.00134 -0.00142 -0.00009 3.14067 D51 -0.00399 -0.00004 -0.00021 -0.00122 -0.00146 -0.00545 D52 3.14075 -0.00010 0.00102 -0.00495 -0.00395 3.13681 D53 -0.00131 -0.00063 -0.00215 -0.02139 -0.02340 -0.02472 D54 -0.00071 -0.00020 -0.00168 -0.00627 -0.00798 -0.00869 D55 3.14040 -0.00073 -0.00485 -0.02270 -0.02743 3.11297 D56 -3.13858 0.00021 -0.00040 0.00830 0.00796 -3.13062 D57 -0.00094 0.00047 0.00012 0.01797 0.01810 0.01716 D58 0.00289 0.00031 0.00229 0.00959 0.01192 0.01481 D59 3.14053 0.00057 0.00281 0.01926 0.02205 -3.12060 D60 -0.00166 0.00001 0.00016 0.00030 0.00044 -0.00122 D61 -3.14100 -0.00020 -0.00096 -0.00656 -0.00753 3.13465 D62 3.14040 0.00053 0.00327 0.01659 0.01999 -3.12280 D63 0.00106 0.00032 0.00216 0.00973 0.01201 0.01308 D64 0.00189 0.00009 0.00080 0.00252 0.00334 0.00523 D65 -3.14077 -0.00020 -0.00081 -0.00697 -0.00778 3.13464 D66 3.14123 0.00030 0.00191 0.00937 0.01133 -3.13062 D67 -0.00142 0.00001 0.00030 -0.00012 0.00021 -0.00121 D68 0.00026 0.00002 -0.00020 0.00074 0.00054 0.00080 D69 3.14133 -0.00036 -0.00175 -0.01219 -0.01395 3.12738 D70 -3.14027 0.00031 0.00141 0.01023 0.01166 -3.12861 D71 0.00079 -0.00007 -0.00014 -0.00270 -0.00284 -0.00204 D72 -0.00269 -0.00022 -0.00137 -0.00691 -0.00827 -0.01095 D73 -3.14035 -0.00048 -0.00188 -0.01652 -0.01839 3.12445 D74 3.13943 0.00016 0.00017 0.00600 0.00617 -3.13758 D75 0.00177 -0.00010 -0.00033 -0.00360 -0.00394 -0.00218 Item Value Threshold Converged? Maximum Force 0.015078 0.000450 NO RMS Force 0.004502 0.000300 NO Maximum Displacement 0.354486 0.001800 NO RMS Displacement 0.081559 0.001200 NO Predicted change in Energy=-4.707515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054999 0.031456 -0.060411 2 6 0 0.057737 0.052153 1.481002 3 6 0 1.429079 0.052346 2.132014 4 6 0 2.156299 1.234880 2.304173 5 6 0 3.407197 1.218659 2.916955 6 6 0 3.949278 0.018644 3.370332 7 6 0 3.230156 -1.163737 3.210540 8 6 0 1.980683 -1.144003 2.598040 9 1 0 1.429184 -2.067040 2.476378 10 1 0 3.638436 -2.100264 3.564854 11 1 0 4.918032 0.006566 3.850562 12 1 0 3.953743 2.143488 3.040781 13 1 0 1.748332 2.184176 1.975992 14 8 0 -0.733019 1.186557 1.861546 15 1 0 -0.433162 1.506433 2.719857 16 1 0 -0.450991 -0.869338 1.776608 17 6 0 0.707199 -1.219789 -0.619902 18 6 0 2.069184 -1.258348 -0.923389 19 6 0 2.646671 -2.418927 -1.430301 20 6 0 1.871360 -3.558390 -1.639872 21 6 0 0.511061 -3.527435 -1.344478 22 6 0 -0.064795 -2.361658 -0.843985 23 1 0 -1.127204 -2.338330 -0.630879 24 1 0 -0.103257 -4.401171 -1.515272 25 1 0 2.321022 -4.457126 -2.039927 26 1 0 3.702099 -2.431586 -1.666803 27 1 0 2.672183 -0.373324 -0.779694 28 8 0 0.614114 1.210934 -0.634072 29 1 0 0.817962 1.847671 0.060273 30 1 0 -1.003737 -0.006785 -0.328360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541555 0.000000 3 C 2.587520 1.518023 0.000000 4 C 3.384516 2.545667 1.398884 0.000000 5 C 4.638038 3.826432 2.426802 1.393022 0.000000 6 C 5.189949 4.326058 2.808197 2.414684 1.392637 7 C 4.712667 3.812340 2.426099 2.779935 2.406937 8 C 3.486735 2.525130 1.397390 2.403390 2.778276 9 H 3.567544 2.713414 2.147181 3.385414 3.860370 10 H 5.525197 4.668698 3.401180 3.861248 3.389468 11 H 6.240627 5.407344 3.889512 3.395180 2.150212 12 H 5.410941 4.688866 3.401862 2.144520 1.081367 13 H 3.412993 2.765619 2.161241 1.084114 2.137632 14 O 2.376794 1.434218 2.456472 2.923425 4.272740 15 H 3.184925 1.972479 2.434722 2.636635 3.856167 16 H 2.107628 1.093313 2.123789 3.391758 4.532741 17 C 1.517896 2.540361 3.116485 4.083566 5.073990 18 C 2.542689 3.397710 3.385726 4.079330 4.761731 19 C 3.820698 4.613513 4.503311 5.247577 5.719184 20 C 4.322136 5.105399 5.240243 6.213865 6.778175 21 C 3.810843 4.582825 5.073814 6.220861 7.005200 22 C 2.520978 3.353664 4.112863 5.270602 6.246444 23 H 2.709044 3.402724 4.459090 5.671310 6.767576 24 H 4.667959 5.369885 5.956891 7.173481 7.971851 25 H 5.403769 6.152479 6.207737 7.162212 7.613475 26 H 4.684912 5.418395 5.076174 5.621487 5.867034 27 H 2.744243 3.482400 3.194455 3.516062 4.091438 28 O 1.425786 2.475049 3.107687 3.318462 4.517872 29 H 1.973655 2.412530 2.808694 2.683607 3.906460 30 H 1.092786 2.098569 3.460568 4.296253 5.611606 6 7 8 9 10 6 C 0.000000 7 C 1.393088 0.000000 8 C 2.413203 1.391665 0.000000 9 H 3.391180 2.144400 1.082105 0.000000 10 H 2.150403 1.081348 2.144134 2.463063 0.000000 11 H 1.081320 2.151316 3.394207 4.284890 2.481477 12 H 2.150252 3.389710 3.859609 4.941710 4.287599 13 H 3.387901 3.863733 3.393774 4.292444 4.945038 14 O 5.056121 4.801086 3.652138 3.954622 5.728357 15 H 4.673587 4.559658 3.586962 4.036995 5.504562 16 H 4.763490 3.961524 2.581323 2.336498 4.629948 17 C 5.288361 4.587019 3.461597 3.290296 5.184551 18 C 4.858138 4.294902 3.524396 3.552745 4.828634 19 C 5.539370 4.842868 4.277441 4.107096 5.102619 20 C 6.497312 5.577382 4.878638 4.400359 5.686639 21 C 6.828283 5.807645 4.835699 4.192212 5.993232 22 C 6.288011 5.360121 4.184997 3.652887 5.763689 23 H 6.880093 5.926446 4.638027 4.032835 6.353910 24 H 7.734787 6.627663 5.645465 4.871325 6.715811 25 H 7.207957 6.264212 5.709935 5.186993 6.221250 26 H 5.606911 5.061486 4.775984 4.739724 5.242524 27 H 4.359739 4.105856 3.532874 3.875013 4.773998 28 O 5.346038 5.221473 4.226083 4.591770 6.143414 29 H 4.909885 4.981109 4.091734 4.640702 5.985261 30 H 6.181693 5.638103 4.331725 4.246211 6.410112 11 12 13 14 15 11 H 0.000000 12 H 2.480329 0.000000 13 H 4.278200 2.449341 0.000000 14 O 6.105976 4.926668 2.676835 0.000000 15 H 5.671277 4.444522 2.402413 0.963812 0.000000 16 H 5.821933 5.484245 3.768385 2.076887 2.556233 17 C 6.262597 5.937363 4.405633 3.744638 4.459450 18 C 5.701452 5.553260 4.512242 4.646049 5.213348 19 C 6.239360 6.520325 5.796413 5.937851 6.489810 20 C 7.220525 7.665262 6.787243 6.446491 7.068981 21 C 7.674568 7.952479 6.721522 5.835070 6.538364 22 C 7.244020 7.178885 5.648389 4.511790 5.272456 23 H 7.882051 7.706089 5.959659 4.335019 5.146972 24 H 8.569344 8.947034 7.680110 6.559131 7.276327 25 H 7.833701 8.488079 7.782190 7.509981 8.112035 26 H 6.153405 6.569320 6.196161 6.723873 7.200775 27 H 5.160177 4.751081 3.871449 4.583097 5.042174 28 O 6.331363 5.052457 3.007671 2.836101 3.526038 29 H 5.879331 4.336365 2.156109 2.467225 2.958909 30 H 7.247822 6.367998 4.205263 2.508593 3.450654 16 17 18 19 20 16 H 0.000000 17 C 2.684675 0.000000 18 C 3.713839 1.395921 0.000000 19 C 4.720276 2.419965 1.391903 0.000000 20 C 4.929163 2.804401 2.417163 1.394060 0.000000 21 C 4.210962 2.426667 2.784569 2.407693 1.392347 22 C 3.040341 1.396442 2.403636 2.774724 2.411286 23 H 2.900206 2.148555 3.386565 3.858459 3.390871 24 H 4.840582 3.402898 3.866156 3.390960 2.150562 25 H 5.926401 3.886033 3.397391 2.152196 1.081650 26 H 5.616569 3.396156 2.143726 1.081675 2.149887 27 H 4.066317 2.145507 1.080520 2.146725 3.394977 28 O 3.357583 2.432546 2.880675 4.235701 5.033762 29 H 3.455169 3.143917 3.490057 4.875432 5.764168 30 H 2.341030 2.117469 3.370952 4.512004 4.753961 21 22 23 24 25 21 C 0.000000 22 C 1.393248 0.000000 23 H 2.146418 1.083823 0.000000 24 H 1.081652 2.147491 2.466968 0.000000 25 H 2.150333 3.393138 4.285438 2.481032 0.000000 26 H 3.389322 3.856346 4.940040 4.287535 2.479800 27 H 3.864951 3.383586 4.280039 4.946483 4.288233 28 O 4.792436 3.642580 3.953413 5.725981 6.084150 29 H 5.564106 4.394928 4.667329 6.509916 6.813259 30 H 3.965109 2.587065 2.354328 4.640070 5.812832 26 27 28 29 30 26 H 0.000000 27 H 2.466602 0.000000 28 O 4.885707 2.601294 0.000000 29 H 5.441789 3.012723 0.963899 0.000000 30 H 5.460401 3.721618 2.047862 2.628427 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.570712 1.667813 0.197823 2 6 0 -0.614047 1.413458 -0.755089 3 6 0 -1.453801 0.188473 -0.441051 4 6 0 -2.476032 0.228049 0.513073 5 6 0 -3.246609 -0.901735 0.778233 6 6 0 -3.008524 -2.088924 0.090241 7 6 0 -1.997822 -2.137107 -0.867285 8 6 0 -1.229921 -1.006569 -1.129854 9 1 0 -0.445736 -1.052743 -1.874080 10 1 0 -1.808666 -3.051708 -1.412298 11 1 0 -3.609890 -2.964580 0.292322 12 1 0 -4.032268 -0.850909 1.519524 13 1 0 -2.692781 1.145047 1.049203 14 8 0 -1.384185 2.623358 -0.758452 15 1 0 -2.303658 2.411439 -0.954898 16 1 0 -0.158719 1.262032 -1.737473 17 6 0 1.581715 0.535876 0.173304 18 6 0 1.493072 -0.539849 1.058490 19 6 0 2.428569 -1.569527 1.013747 20 6 0 3.465522 -1.539621 0.082491 21 6 0 3.564448 -0.468123 -0.801101 22 6 0 2.630306 0.564229 -0.748490 23 1 0 2.721455 1.403619 -1.428040 24 1 0 4.372235 -0.427373 -1.519287 25 1 0 4.195047 -2.337706 0.053848 26 1 0 2.350567 -2.393294 1.710414 27 1 0 0.701966 -0.560475 1.794186 28 8 0 0.159496 1.969791 1.529203 29 1 0 -0.801054 2.040641 1.566973 30 1 0 1.063490 2.552165 -0.213603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7870048 0.4202396 0.3304679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.2242548335 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.22D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999943 0.005254 0.001824 -0.009134 Ang= 1.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.562381259 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0042 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 -0.000137096 0.001725380 -0.002090814 2 6 0.002913572 -0.000945832 0.002630874 3 6 -0.000634165 0.002054212 0.001230045 4 6 0.001613007 -0.001688276 0.001296695 5 6 -0.001063429 -0.002749271 -0.000295638 6 6 -0.002950660 0.000452441 -0.001354328 7 6 -0.001213396 0.002790500 -0.001485029 8 6 0.001737756 0.002101392 0.000219666 9 1 -0.000695576 -0.000916137 0.000033489 10 1 0.000591521 -0.001168513 0.000519601 11 1 0.001236176 -0.000004629 0.000571729 12 1 0.000917244 0.001137168 0.000235230 13 1 -0.000331919 0.000171389 0.000194936 14 8 0.003167403 0.000790467 -0.001798172 15 1 -0.001240862 -0.002308708 0.001104774 16 1 -0.001684210 -0.000333493 0.002392876 17 6 0.001353190 0.001278483 -0.002149803 18 6 -0.001087548 -0.002221795 -0.001152530 19 6 -0.003059786 -0.000399069 0.000499018 20 6 -0.000907132 0.002717167 0.001096809 21 6 0.001657943 0.002684836 0.000759736 22 6 0.002294587 -0.000407919 0.000451212 23 1 -0.001121106 0.000061981 -0.000202404 24 1 -0.000749815 -0.001106200 -0.000211971 25 1 0.000567456 -0.001102300 -0.000434006 26 1 0.001385944 -0.000159992 -0.000328135 27 1 0.000093347 0.001191694 0.000184840 28 8 0.004322993 -0.004801964 -0.000101380 29 1 -0.004535182 -0.000808897 -0.000380498 30 1 -0.002440257 0.001965884 -0.001436820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801964 RMS 0.001659535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005491073 RMS 0.001097854 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.24D-03 DEPred=-4.71D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 8.4853D-01 1.2442D+00 Trust test= 1.11D+00 RLast= 4.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00515 0.00568 0.01283 0.01548 Eigenvalues --- 0.01895 0.01901 0.02794 0.02820 0.02832 Eigenvalues --- 0.02833 0.02836 0.02841 0.02849 0.02850 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02863 Eigenvalues --- 0.02864 0.02865 0.02868 0.04461 0.04796 Eigenvalues --- 0.05526 0.05710 0.07985 0.08194 0.15917 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16327 0.18160 0.19030 0.20748 0.21239 Eigenvalues --- 0.21998 0.22000 0.22001 0.22007 0.23459 Eigenvalues --- 0.23636 0.24999 0.25564 0.29543 0.30760 Eigenvalues --- 0.31772 0.31899 0.32589 0.33238 0.33250 Eigenvalues --- 0.33264 0.33273 0.33281 0.33296 0.33331 Eigenvalues --- 0.33344 0.33385 0.34498 0.43724 0.44141 Eigenvalues --- 0.50408 0.50430 0.50595 0.50745 0.55215 Eigenvalues --- 0.56168 0.56311 0.56498 0.56691 0.56785 Eigenvalues --- 0.56896 0.56974 0.59507 0.59912 RFO step: Lambda=-2.10781307D-03 EMin= 2.61164149D-03 Quartic linear search produced a step of -0.02986. Iteration 1 RMS(Cart)= 0.06476236 RMS(Int)= 0.00189380 Iteration 2 RMS(Cart)= 0.00242482 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91312 0.00549 0.00087 0.01175 0.01262 2.92574 R2 2.86841 -0.00136 0.00030 -0.00635 -0.00605 2.86236 R3 2.69434 -0.00453 -0.00014 -0.00933 -0.00947 2.68487 R4 2.06507 0.00265 0.00064 0.00421 0.00485 2.06991 R5 2.86865 -0.00021 0.00071 -0.00575 -0.00504 2.86361 R6 2.71028 -0.00245 -0.00042 -0.00315 -0.00357 2.70671 R7 2.06606 0.00171 0.00063 0.00150 0.00213 2.06819 R8 2.64351 -0.00079 -0.00079 0.00217 0.00139 2.64489 R9 2.64068 -0.00148 -0.00095 0.00219 0.00124 2.64193 R10 2.63243 -0.00134 -0.00093 0.00233 0.00140 2.63383 R11 2.04868 0.00022 0.00042 -0.00166 -0.00124 2.04744 R12 2.63170 -0.00232 -0.00098 0.00099 0.00001 2.63172 R13 2.04349 0.00146 0.00058 0.00086 0.00144 2.04493 R14 2.63256 -0.00170 -0.00098 0.00196 0.00098 2.63354 R15 2.04340 0.00136 0.00059 0.00055 0.00113 2.04453 R16 2.62987 -0.00168 -0.00089 0.00150 0.00061 2.63048 R17 2.04345 0.00141 0.00059 0.00066 0.00125 2.04470 R18 2.04488 0.00113 0.00055 0.00009 0.00064 2.04553 R19 1.82134 -0.00017 -0.00044 0.00196 0.00152 1.82286 R20 2.63791 -0.00150 -0.00088 0.00169 0.00082 2.63873 R21 2.63889 -0.00153 -0.00093 0.00195 0.00103 2.63992 R22 2.63032 -0.00138 -0.00088 0.00198 0.00109 2.63141 R23 2.04189 0.00105 0.00052 0.00012 0.00064 2.04252 R24 2.63439 -0.00199 -0.00097 0.00142 0.00045 2.63484 R25 2.04407 0.00143 0.00059 0.00073 0.00132 2.04539 R26 2.63115 -0.00141 -0.00095 0.00227 0.00133 2.63248 R27 2.04402 0.00131 0.00059 0.00038 0.00097 2.04499 R28 2.63286 -0.00178 -0.00093 0.00153 0.00060 2.63346 R29 2.04403 0.00135 0.00058 0.00054 0.00112 2.04514 R30 2.04813 0.00106 0.00052 0.00003 0.00055 2.04868 R31 1.82151 -0.00177 -0.00063 0.00077 0.00014 1.82164 A1 1.95937 0.00044 0.00001 0.00192 0.00193 1.96130 A2 1.97198 0.00149 0.00002 0.00344 0.00344 1.97542 A3 1.82076 0.00045 0.00152 0.00415 0.00566 1.82641 A4 1.94456 -0.00233 -0.00086 -0.01158 -0.01244 1.93213 A5 1.87241 0.00067 0.00054 0.00479 0.00533 1.87773 A6 1.88622 -0.00060 -0.00114 -0.00156 -0.00271 1.88351 A7 2.01576 0.00173 0.00043 0.00654 0.00695 2.02271 A8 1.84933 0.00011 0.00078 -0.00478 -0.00399 1.84534 A9 1.83196 0.00009 0.00106 0.00188 0.00290 1.83486 A10 1.96512 -0.00161 -0.00120 -0.00347 -0.00464 1.96048 A11 1.88021 0.00010 0.00003 0.00480 0.00483 1.88504 A12 1.91597 -0.00038 -0.00113 -0.00523 -0.00633 1.90964 A13 2.12059 0.00125 0.00043 0.00126 0.00168 2.12227 A14 2.09383 -0.00054 -0.00010 -0.00103 -0.00113 2.09270 A15 2.06857 -0.00071 -0.00032 -0.00013 -0.00046 2.06811 A16 2.10727 0.00043 0.00021 0.00060 0.00081 2.10808 A17 2.10288 -0.00035 0.00019 -0.00318 -0.00299 2.09989 A18 2.07291 -0.00008 -0.00041 0.00256 0.00215 2.07506 A19 2.09761 -0.00018 -0.00004 -0.00065 -0.00070 2.09691 A20 2.08779 0.00031 0.00014 0.00093 0.00106 2.08885 A21 2.09779 -0.00014 -0.00009 -0.00027 -0.00037 2.09742 A22 2.08642 0.00004 -0.00004 0.00005 0.00001 2.08643 A23 2.09779 -0.00004 0.00001 -0.00003 -0.00003 2.09776 A24 2.09894 -0.00001 0.00003 -0.00002 0.00001 2.09895 A25 2.09660 0.00032 0.00001 0.00097 0.00098 2.09758 A26 2.09739 -0.00026 -0.00012 -0.00035 -0.00047 2.09693 A27 2.08918 -0.00007 0.00011 -0.00063 -0.00052 2.08866 A28 2.10985 0.00009 0.00018 -0.00089 -0.00071 2.10914 A29 2.08473 -0.00009 0.00008 -0.00084 -0.00076 2.08397 A30 2.08859 -0.00000 -0.00027 0.00172 0.00145 2.09005 A31 1.90420 -0.00153 -0.00034 -0.00726 -0.00760 1.89660 A32 2.12015 0.00013 0.00013 -0.00061 -0.00048 2.11967 A33 2.08940 -0.00028 0.00010 -0.00148 -0.00139 2.08801 A34 2.07364 0.00015 -0.00022 0.00211 0.00188 2.07551 A35 2.10251 0.00000 0.00017 -0.00092 -0.00075 2.10176 A36 2.08628 -0.00059 0.00028 -0.00524 -0.00496 2.08133 A37 2.09422 0.00059 -0.00045 0.00611 0.00566 2.09988 A38 2.10080 -0.00015 -0.00006 -0.00033 -0.00039 2.10040 A39 2.08772 0.00022 0.00015 0.00027 0.00043 2.08815 A40 2.09465 -0.00007 -0.00009 0.00006 -0.00003 2.09462 A41 2.08666 0.00010 -0.00001 0.00039 0.00038 2.08704 A42 2.09849 -0.00006 0.00001 -0.00032 -0.00031 2.09819 A43 2.09797 -0.00004 0.00000 -0.00010 -0.00010 2.09786 A44 2.09280 0.00021 0.00000 0.00078 0.00079 2.09359 A45 2.09834 -0.00012 -0.00007 -0.00013 -0.00020 2.09814 A46 2.09194 -0.00008 0.00007 -0.00070 -0.00063 2.09131 A47 2.10987 -0.00030 0.00013 -0.00211 -0.00198 2.10790 A48 2.08605 0.00024 0.00009 0.00067 0.00076 2.08681 A49 2.08725 0.00006 -0.00022 0.00141 0.00119 2.08844 A50 1.91725 -0.00328 -0.00045 -0.01714 -0.01758 1.89967 D1 1.08091 -0.00034 -0.00055 -0.01253 -0.01307 1.06783 D2 -3.01391 -0.00116 -0.00119 -0.01632 -0.01751 -3.03142 D3 -0.98672 -0.00149 -0.00162 -0.02347 -0.02510 -1.01182 D4 -1.13617 0.00124 0.00060 -0.00116 -0.00055 -1.13672 D5 1.05220 0.00042 -0.00004 -0.00494 -0.00498 1.04722 D6 3.07939 0.00008 -0.00047 -0.01209 -0.01257 3.06682 D7 3.10263 0.00093 0.00103 -0.00354 -0.00251 3.10013 D8 -0.99218 0.00011 0.00039 -0.00732 -0.00694 -0.99912 D9 1.03501 -0.00023 -0.00004 -0.01447 -0.01453 1.02048 D10 -1.59387 -0.00020 0.00353 -0.07355 -0.07002 -1.66389 D11 1.55166 -0.00035 0.00341 -0.07911 -0.07571 1.47596 D12 0.63782 0.00026 0.00287 -0.07687 -0.07399 0.56383 D13 -2.49983 0.00011 0.00275 -0.08243 -0.07967 -2.57951 D14 2.69904 -0.00137 0.00134 -0.08235 -0.08102 2.61802 D15 -0.43862 -0.00152 0.00122 -0.08791 -0.08670 -0.52531 D16 -0.09331 -0.00259 0.00287 -0.14412 -0.14124 -0.23455 D17 -2.31819 -0.00247 0.00355 -0.13988 -0.13633 -2.45452 D18 1.91210 -0.00158 0.00403 -0.13811 -0.13409 1.77801 D19 1.45415 -0.00010 -0.00144 0.04105 0.03959 1.49374 D20 -1.70893 0.00005 -0.00135 0.04675 0.04539 -1.66355 D21 -0.67331 -0.00030 -0.00186 0.04524 0.04338 -0.62993 D22 2.44679 -0.00014 -0.00176 0.05094 0.04918 2.49597 D23 -2.78837 0.00111 0.00021 0.05069 0.05092 -2.73745 D24 0.33173 0.00127 0.00031 0.05639 0.05672 0.38845 D25 -2.66073 -0.00196 0.00308 -0.10384 -0.10075 -2.76148 D26 -0.44157 -0.00076 0.00339 -0.10136 -0.09795 -0.53951 D27 1.65296 -0.00195 0.00199 -0.10116 -0.09919 1.55377 D28 3.12921 0.00030 -0.00016 0.01137 0.01121 3.14042 D29 0.00426 0.00031 -0.00038 0.01358 0.01320 0.01746 D30 0.00881 0.00014 -0.00026 0.00576 0.00550 0.01431 D31 -3.11614 0.00016 -0.00048 0.00797 0.00749 -3.10865 D32 -3.12967 -0.00034 0.00017 -0.01227 -0.01209 3.14142 D33 0.01644 -0.00026 0.00013 -0.00963 -0.00949 0.00695 D34 -0.00893 -0.00017 0.00028 -0.00672 -0.00645 -0.01538 D35 3.13718 -0.00009 0.00024 -0.00408 -0.00385 3.13333 D36 -0.00265 -0.00005 0.00004 -0.00162 -0.00158 -0.00423 D37 -3.14158 -0.00004 0.00006 -0.00156 -0.00150 3.14010 D38 3.12258 -0.00007 0.00025 -0.00385 -0.00359 3.11899 D39 -0.01635 -0.00006 0.00028 -0.00379 -0.00351 -0.01986 D40 -0.00357 -0.00002 0.00018 -0.00169 -0.00151 -0.00508 D41 -3.13613 -0.00001 0.00000 -0.00047 -0.00047 -3.13660 D42 3.13535 -0.00002 0.00016 -0.00175 -0.00158 3.13376 D43 0.00279 -0.00002 -0.00002 -0.00053 -0.00055 0.00224 D44 0.00346 -0.00001 -0.00017 0.00074 0.00057 0.00403 D45 -3.13431 0.00005 -0.00024 0.00276 0.00252 -3.13179 D46 3.13601 -0.00001 0.00001 -0.00048 -0.00047 3.13555 D47 -0.00176 0.00004 -0.00006 0.00154 0.00149 -0.00028 D48 0.00288 0.00011 -0.00006 0.00355 0.00349 0.00637 D49 3.13994 0.00003 -0.00002 0.00089 0.00087 3.14082 D50 3.14067 0.00005 0.00000 0.00154 0.00154 -3.14097 D51 -0.00545 -0.00002 0.00004 -0.00112 -0.00107 -0.00652 D52 3.13681 -0.00025 0.00012 -0.00957 -0.00946 3.12735 D53 -0.02472 -0.00022 0.00070 -0.01252 -0.01182 -0.03654 D54 -0.00869 -0.00011 0.00024 -0.00406 -0.00382 -0.01251 D55 3.11297 -0.00007 0.00082 -0.00701 -0.00619 3.10678 D56 -3.13062 0.00029 -0.00024 0.01145 0.01121 -3.11941 D57 0.01716 0.00034 -0.00054 0.01489 0.01435 0.03150 D58 0.01481 0.00014 -0.00036 0.00604 0.00568 0.02049 D59 -3.12060 0.00019 -0.00066 0.00948 0.00882 -3.11179 D60 -0.00122 -0.00001 -0.00001 -0.00039 -0.00040 -0.00163 D61 3.13465 0.00005 0.00022 -0.00020 0.00002 3.13467 D62 -3.12280 -0.00003 -0.00060 0.00271 0.00211 -3.12068 D63 0.01308 0.00002 -0.00036 0.00290 0.00254 0.01562 D64 0.00523 0.00008 -0.00010 0.00292 0.00282 0.00804 D65 3.13464 0.00005 0.00023 0.00008 0.00031 3.13495 D66 -3.13062 0.00003 -0.00034 0.00273 0.00239 -3.12824 D67 -0.00121 -0.00000 -0.00001 -0.00011 -0.00012 -0.00133 D68 0.00080 -0.00004 -0.00002 -0.00095 -0.00096 -0.00016 D69 3.12738 -0.00007 0.00042 -0.00461 -0.00419 3.12319 D70 -3.12861 -0.00001 -0.00035 0.00189 0.00154 -3.12707 D71 -0.00204 -0.00004 0.00008 -0.00177 -0.00168 -0.00372 D72 -0.01095 -0.00007 0.00025 -0.00356 -0.00331 -0.01427 D73 3.12445 -0.00012 0.00055 -0.00700 -0.00645 3.11800 D74 -3.13758 -0.00004 -0.00018 0.00008 -0.00010 -3.13769 D75 -0.00218 -0.00009 0.00012 -0.00336 -0.00324 -0.00542 Item Value Threshold Converged? Maximum Force 0.005491 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.308977 0.001800 NO RMS Displacement 0.064835 0.001200 NO Predicted change in Energy=-1.216744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072855 0.047384 -0.086370 2 6 0 0.063928 0.078627 1.461524 3 6 0 1.422914 0.058573 2.131648 4 6 0 2.150370 1.234212 2.349839 5 6 0 3.398410 1.196258 2.969137 6 6 0 3.936249 -0.019269 3.384686 7 6 0 3.215427 -1.194690 3.182342 8 6 0 1.968659 -1.153524 2.564681 9 1 0 1.415114 -2.070837 2.410369 10 1 0 3.620019 -2.143368 3.509541 11 1 0 4.902922 -0.049136 3.869658 12 1 0 3.946115 2.115970 3.127722 13 1 0 1.741807 2.193027 2.053820 14 8 0 -0.703636 1.232889 1.822201 15 1 0 -0.464060 1.495084 2.719050 16 1 0 -0.474981 -0.825178 1.762382 17 6 0 0.720893 -1.207383 -0.634006 18 6 0 2.066714 -1.229563 -1.005595 19 6 0 2.645044 -2.399655 -1.490798 20 6 0 1.886644 -3.563637 -1.609288 21 6 0 0.541374 -3.547599 -1.247929 22 6 0 -0.037165 -2.372722 -0.771497 23 1 0 -1.089792 -2.359803 -0.512434 24 1 0 -0.061141 -4.440597 -1.351768 25 1 0 2.336590 -4.470202 -1.992391 26 1 0 3.687726 -2.400932 -1.781214 27 1 0 2.649939 -0.322536 -0.932089 28 8 0 0.654377 1.206957 -0.665869 29 1 0 0.741672 1.884527 0.014220 30 1 0 -0.985141 0.023834 -0.369008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548235 0.000000 3 C 2.596611 1.515358 0.000000 4 C 3.414637 2.545137 1.399616 0.000000 5 C 4.659973 3.826325 2.428641 1.393763 0.000000 6 C 5.194082 4.324697 2.809452 2.414847 1.392644 7 C 4.701381 3.809790 2.426465 2.779743 2.407399 8 C 3.473374 2.522529 1.398047 2.404258 2.780152 9 H 3.538675 2.710389 2.147588 3.386386 3.862589 10 H 5.505664 4.666628 3.402117 3.861712 3.390316 11 H 6.244120 5.406598 3.891368 3.396083 2.150698 12 H 5.441652 4.690241 3.404642 2.146462 1.082128 13 H 3.459711 2.763472 2.159547 1.083456 2.139086 14 O 2.377184 1.432327 2.448875 2.902371 4.259529 15 H 3.202264 1.966340 2.443210 2.653227 3.882076 16 H 2.116453 1.094442 2.125883 3.388017 4.532728 17 C 1.514694 2.544931 3.121589 4.111949 5.092075 18 C 2.539891 3.436451 3.451965 4.163667 4.843192 19 C 3.817928 4.638992 4.545173 5.310385 5.778336 20 C 4.318401 5.100811 5.227816 6.226042 6.775250 21 C 3.806919 4.551770 5.020272 6.196654 6.960637 22 C 2.517621 3.317486 4.058482 5.247668 6.207506 23 H 2.706996 3.342682 4.376460 5.622118 6.701557 24 H 4.664886 5.324814 5.880403 7.127141 7.900180 25 H 5.400555 6.147062 6.192924 7.171470 7.606115 26 H 4.683379 5.458524 5.146749 5.713434 5.965677 27 H 2.737416 3.546516 3.322246 3.666618 4.252823 28 O 1.420773 2.479427 3.120181 3.366487 4.554459 29 H 1.957685 2.411493 2.877794 2.804007 4.032803 30 H 1.095351 2.110544 3.471774 4.323028 5.633232 6 7 8 9 10 6 C 0.000000 7 C 1.393607 0.000000 8 C 2.414612 1.391988 0.000000 9 H 3.393280 2.145858 1.082445 0.000000 10 H 2.151136 1.082009 2.144653 2.464760 0.000000 11 H 1.081918 2.152286 3.395959 4.287377 2.482203 12 H 2.150668 3.390775 3.862245 4.944685 4.288832 13 H 3.388367 3.862867 3.392910 4.291199 4.944807 14 O 5.053493 4.806473 3.658880 3.968582 5.739357 15 H 4.700963 4.581282 3.599593 4.042569 5.526563 16 H 4.768680 3.971390 2.592851 2.354573 4.643190 17 C 5.282047 4.559318 3.433864 3.239709 5.142954 18 C 4.922858 4.342761 3.572432 3.577867 4.861506 19 C 5.577077 4.859580 4.296191 4.103652 5.100946 20 C 6.457802 5.507931 4.820518 4.313750 5.587859 21 C 6.740579 5.684544 4.722789 4.040716 5.838102 22 C 6.212939 5.253566 4.079198 3.510629 5.635146 23 H 6.776927 5.791699 4.503096 3.860160 6.197213 24 H 7.613229 6.467609 5.501229 4.684951 6.516174 25 H 7.161192 6.187019 5.648242 5.098075 6.110041 26 H 5.693909 5.129812 4.837150 4.779445 5.297452 27 H 4.514544 4.243698 3.658153 3.969052 4.897403 28 O 5.355493 5.209186 4.211373 4.559155 6.119947 29 H 5.018944 5.063402 4.152120 4.673324 6.060205 30 H 6.189681 5.633974 4.326389 4.227742 6.399015 11 12 13 14 15 11 H 0.000000 12 H 2.480652 0.000000 13 H 4.279862 2.453197 0.000000 14 O 6.104848 4.909624 2.637367 0.000000 15 H 5.702018 4.472377 2.407385 0.964615 0.000000 16 H 5.827924 5.482755 3.756148 2.071594 2.509771 17 C 6.254111 5.966350 4.453028 3.743950 4.466590 18 C 5.762428 5.639951 4.602141 4.662075 5.263221 19 C 6.273551 6.588959 5.871361 5.948529 6.523675 20 C 7.174156 7.677150 6.824846 6.441377 7.060523 21 C 7.579713 7.925566 6.730332 5.816254 6.494341 22 C 7.165461 7.156730 5.656254 4.491312 5.227435 23 H 7.775252 7.657914 5.944062 4.301985 5.068944 24 H 8.437425 8.894521 7.671611 6.532635 7.208759 25 H 7.777886 8.496104 7.818197 7.504621 8.100985 26 H 6.240192 6.675838 6.292737 6.743391 7.257316 27 H 5.311070 4.910036 4.008543 4.609982 5.131428 28 O 6.340262 5.104231 3.090557 2.834672 3.576534 29 H 5.993285 4.473915 2.292468 2.404650 2.986898 30 H 7.255405 6.396987 4.244024 2.518424 3.460088 16 17 18 19 20 16 H 0.000000 17 C 2.705341 0.000000 18 C 3.779608 1.396354 0.000000 19 C 4.774591 2.420323 1.392480 0.000000 20 C 4.944147 2.803941 2.417597 1.394298 0.000000 21 C 4.184080 2.426054 2.785441 2.408773 1.393050 22 C 3.001186 1.396986 2.405809 2.777114 2.412719 23 H 2.812091 2.149752 3.388832 3.861060 3.392857 24 H 4.789619 3.403003 3.867601 3.392375 2.151567 25 H 5.940492 3.886087 3.398285 2.152651 1.082164 26 H 5.689306 3.397462 2.145080 1.082372 2.150661 27 H 4.156675 2.143135 1.080857 2.150954 3.397934 28 O 3.361759 2.415466 2.836678 4.201299 5.016682 29 H 3.446566 3.159198 3.534589 4.923628 5.799072 30 H 2.350299 2.120535 3.360069 4.506656 4.759768 21 22 23 24 25 21 C 0.000000 22 C 1.393568 0.000000 23 H 2.147676 1.084115 0.000000 24 H 1.082244 2.147882 2.468260 0.000000 25 H 2.151330 3.394807 4.287674 2.482013 0.000000 26 H 3.390984 3.859422 4.943296 4.289366 2.480332 27 H 3.866114 3.383722 4.279271 4.948182 4.292501 28 O 4.791385 3.647394 3.973342 5.733872 6.067919 29 H 5.580424 4.398648 4.652522 6.520554 6.852214 30 H 3.982195 2.608473 2.390240 4.663768 5.819418 26 27 28 29 30 26 H 0.000000 27 H 2.473407 0.000000 28 O 4.843766 2.528338 0.000000 29 H 5.501634 3.067265 0.963972 0.000000 30 H 5.450642 3.694704 2.043508 2.567280 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.560483 1.680834 0.190319 2 6 0 -0.634367 1.408825 -0.755925 3 6 0 -1.459113 0.176675 -0.443022 4 6 0 -2.508263 0.212142 0.482696 5 6 0 -3.256865 -0.931164 0.756595 6 6 0 -2.970294 -2.127665 0.104123 7 6 0 -1.934934 -2.171381 -0.827681 8 6 0 -1.189818 -1.027602 -1.100085 9 1 0 -0.386712 -1.069637 -1.824613 10 1 0 -1.709816 -3.093564 -1.346952 11 1 0 -3.553873 -3.014496 0.312727 12 1 0 -4.063265 -0.883903 1.476656 13 1 0 -2.762264 1.137248 0.986223 14 8 0 -1.419619 2.606656 -0.744052 15 1 0 -2.317796 2.389778 -1.021044 16 1 0 -0.189368 1.275362 -1.746867 17 6 0 1.577320 0.558328 0.172390 18 6 0 1.549916 -0.464711 1.122362 19 6 0 2.484989 -1.495471 1.075724 20 6 0 3.458670 -1.518617 0.077989 21 6 0 3.497426 -0.497519 -0.868820 22 6 0 2.566198 0.537786 -0.814153 23 1 0 2.614332 1.341509 -1.540112 24 1 0 4.259244 -0.496176 -1.637510 25 1 0 4.188159 -2.317355 0.047316 26 1 0 2.456097 -2.278634 1.822284 27 1 0 0.807375 -0.436832 1.907288 28 8 0 0.163261 1.977500 1.521784 29 1 0 -0.783519 2.158499 1.531223 30 1 0 1.044190 2.572196 -0.223559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7819635 0.4218414 0.3321852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.2125776342 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.21D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999962 0.006799 -0.002223 -0.005018 Ang= 1.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.564279220 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0042 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 -0.002303817 0.000625973 -0.001898678 2 6 0.000930556 -0.001777824 0.001008114 3 6 0.001871889 0.001508676 0.001092665 4 6 0.001420960 -0.002021247 0.001145887 5 6 -0.001568342 -0.002835211 -0.000391689 6 6 -0.002855210 0.000275479 -0.001332652 7 6 -0.001263113 0.002533289 -0.000995148 8 6 0.001972113 0.002382687 -0.000028205 9 1 -0.000380523 -0.000842092 0.000018913 10 1 0.000445891 -0.000807113 0.000336389 11 1 0.000897221 -0.000082265 0.000370883 12 1 0.000527260 0.000752118 0.000189966 13 1 -0.000206953 0.000196344 -0.000520753 14 8 0.002607142 0.002238783 -0.001400429 15 1 -0.001514618 -0.001574820 0.000125968 16 1 -0.000649798 -0.000509570 0.001341593 17 6 0.001355032 -0.000564551 -0.001671698 18 6 -0.001568741 -0.002057792 -0.000712834 19 6 -0.003078453 -0.000483709 0.000664028 20 6 -0.000848570 0.002807287 0.000992666 21 6 0.001247238 0.002815732 0.000262304 22 6 0.003001023 -0.000615400 -0.000083546 23 1 -0.000852963 -0.000139182 0.000052209 24 1 -0.000462737 -0.000860556 -0.000066030 25 1 0.000399077 -0.000849274 -0.000224957 26 1 0.000895802 -0.000110038 -0.000268593 27 1 0.000197935 0.000637282 0.000309564 28 8 0.005772303 -0.001974213 0.002251234 29 1 -0.004311499 0.000691756 -0.000722437 30 1 -0.001676105 0.000639451 0.000155267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772303 RMS 0.001538495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701904 RMS 0.000821948 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.90D-03 DEPred=-1.22D-03 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 1.4270D+00 1.1255D+00 Trust test= 1.56D+00 RLast= 3.75D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00323 0.00572 0.00731 0.01610 Eigenvalues --- 0.01896 0.01897 0.02819 0.02829 0.02832 Eigenvalues --- 0.02835 0.02839 0.02849 0.02850 0.02858 Eigenvalues --- 0.02861 0.02861 0.02863 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02899 0.04453 0.04561 Eigenvalues --- 0.05472 0.06006 0.08117 0.08443 0.15933 Eigenvalues --- 0.15987 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16349 0.18177 0.20501 0.20672 0.21863 Eigenvalues --- 0.21998 0.21999 0.22001 0.22583 0.23536 Eigenvalues --- 0.23692 0.25000 0.25598 0.30740 0.31340 Eigenvalues --- 0.31775 0.31978 0.32876 0.33236 0.33249 Eigenvalues --- 0.33264 0.33270 0.33273 0.33288 0.33318 Eigenvalues --- 0.33341 0.33386 0.35778 0.43743 0.47938 Eigenvalues --- 0.50416 0.50435 0.50606 0.50663 0.53926 Eigenvalues --- 0.56180 0.56485 0.56588 0.56703 0.56785 Eigenvalues --- 0.56897 0.56988 0.59496 0.61602 RFO step: Lambda=-2.74181697D-03 EMin= 1.26865380D-03 Quartic linear search produced a step of 1.90175. Iteration 1 RMS(Cart)= 0.15839035 RMS(Int)= 0.04537448 Iteration 2 RMS(Cart)= 0.03288499 RMS(Int)= 0.01511100 Iteration 3 RMS(Cart)= 0.01516835 RMS(Int)= 0.00082523 Iteration 4 RMS(Cart)= 0.00080882 RMS(Int)= 0.00010242 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00010242 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92574 0.00094 0.02401 0.00418 0.02819 2.95393 R2 2.86236 -0.00009 -0.01151 -0.00012 -0.01162 2.85074 R3 2.68487 -0.00107 -0.01801 -0.00241 -0.02042 2.66445 R4 2.06991 0.00157 0.00922 0.00630 0.01552 2.08543 R5 2.86361 0.00071 -0.00958 0.00458 -0.00500 2.85861 R6 2.70671 -0.00037 -0.00680 0.00131 -0.00549 2.70122 R7 2.06819 0.00111 0.00406 0.00366 0.00771 2.07591 R8 2.64489 -0.00193 0.00263 -0.00173 0.00091 2.64580 R9 2.64193 -0.00168 0.00236 -0.00054 0.00183 2.64376 R10 2.63383 -0.00204 0.00266 -0.00196 0.00070 2.63453 R11 2.04744 0.00039 -0.00236 0.00018 -0.00218 2.04525 R12 2.63172 -0.00229 0.00003 -0.00274 -0.00272 2.62900 R13 2.04493 0.00093 0.00273 0.00266 0.00539 2.05032 R14 2.63354 -0.00220 0.00186 -0.00251 -0.00065 2.63288 R15 2.04453 0.00097 0.00215 0.00290 0.00505 2.04958 R16 2.63048 -0.00218 0.00116 -0.00265 -0.00149 2.62899 R17 2.04470 0.00098 0.00238 0.00291 0.00528 2.04998 R18 2.04553 0.00091 0.00122 0.00271 0.00393 2.04946 R19 1.82286 -0.00069 0.00289 -0.00010 0.00278 1.82564 R20 2.63873 -0.00213 0.00156 -0.00250 -0.00094 2.63779 R21 2.63992 -0.00164 0.00195 -0.00047 0.00149 2.64141 R22 2.63141 -0.00171 0.00208 -0.00094 0.00113 2.63254 R23 2.04252 0.00066 0.00121 0.00115 0.00236 2.04488 R24 2.63484 -0.00244 0.00085 -0.00321 -0.00237 2.63248 R25 2.04539 0.00094 0.00251 0.00267 0.00518 2.05056 R26 2.63248 -0.00192 0.00253 -0.00159 0.00093 2.63341 R27 2.04499 0.00096 0.00185 0.00288 0.00472 2.04972 R28 2.63346 -0.00232 0.00115 -0.00298 -0.00183 2.63163 R29 2.04514 0.00097 0.00213 0.00297 0.00509 2.05024 R30 2.04868 0.00084 0.00105 0.00255 0.00359 2.05228 R31 1.82164 -0.00041 0.00026 0.00145 0.00171 1.82336 A1 1.96130 0.00051 0.00367 -0.00089 0.00220 1.96349 A2 1.97542 -0.00170 0.00655 -0.02411 -0.01787 1.95756 A3 1.82641 0.00063 0.01076 0.00795 0.01858 1.84499 A4 1.93213 0.00019 -0.02365 -0.00299 -0.02687 1.90526 A5 1.87773 0.00001 0.01013 0.00782 0.01780 1.89553 A6 1.88351 0.00048 -0.00515 0.01552 0.01063 1.89414 A7 2.02271 -0.00005 0.01322 -0.00336 0.00940 2.03210 A8 1.84534 -0.00109 -0.00759 -0.02394 -0.03153 1.81381 A9 1.83486 0.00076 0.00551 0.01111 0.01628 1.85114 A10 1.96048 0.00021 -0.00883 -0.00126 -0.01013 1.95035 A11 1.88504 0.00001 0.00919 0.00669 0.01552 1.90056 A12 1.90964 0.00021 -0.01204 0.01255 0.00072 1.91037 A13 2.12227 0.00049 0.00319 0.00430 0.00740 2.12967 A14 2.09270 -0.00019 -0.00215 -0.00265 -0.00490 2.08780 A15 2.06811 -0.00030 -0.00087 -0.00150 -0.00242 2.06569 A16 2.10808 0.00004 0.00154 -0.00008 0.00147 2.10955 A17 2.09989 -0.00029 -0.00568 -0.00306 -0.00876 2.09113 A18 2.07506 0.00025 0.00409 0.00326 0.00734 2.08240 A19 2.09691 0.00010 -0.00133 0.00099 -0.00034 2.09657 A20 2.08885 0.00004 0.00202 0.00004 0.00206 2.09091 A21 2.09742 -0.00014 -0.00069 -0.00102 -0.00171 2.09571 A22 2.08643 0.00003 0.00002 -0.00020 -0.00019 2.08624 A23 2.09776 0.00003 -0.00005 0.00078 0.00073 2.09849 A24 2.09895 -0.00006 0.00002 -0.00054 -0.00052 2.09843 A25 2.09758 -0.00001 0.00186 -0.00047 0.00138 2.09896 A26 2.09693 -0.00010 -0.00088 -0.00060 -0.00148 2.09544 A27 2.08866 0.00011 -0.00099 0.00107 0.00008 2.08875 A28 2.10914 0.00014 -0.00135 0.00136 0.00003 2.10917 A29 2.08397 0.00010 -0.00144 0.00067 -0.00078 2.08320 A30 2.09005 -0.00024 0.00276 -0.00201 0.00074 2.09079 A31 1.89660 -0.00040 -0.01445 -0.00042 -0.01487 1.88173 A32 2.11967 0.00001 -0.00092 0.00030 -0.00067 2.11899 A33 2.08801 0.00013 -0.00264 0.00012 -0.00258 2.08542 A34 2.07551 -0.00015 0.00357 -0.00043 0.00310 2.07861 A35 2.10176 -0.00000 -0.00143 -0.00045 -0.00187 2.09989 A36 2.08133 -0.00026 -0.00943 -0.00404 -0.01347 2.06786 A37 2.09988 0.00027 0.01077 0.00459 0.01536 2.11524 A38 2.10040 0.00005 -0.00075 0.00079 0.00003 2.10044 A39 2.08815 0.00009 0.00081 0.00040 0.00121 2.08936 A40 2.09462 -0.00014 -0.00006 -0.00118 -0.00124 2.09339 A41 2.08704 0.00002 0.00072 -0.00032 0.00039 2.08743 A42 2.09819 0.00003 -0.00058 0.00065 0.00007 2.09825 A43 2.09786 -0.00004 -0.00020 -0.00029 -0.00048 2.09738 A44 2.09359 0.00005 0.00149 0.00008 0.00157 2.09515 A45 2.09814 -0.00011 -0.00038 -0.00081 -0.00119 2.09696 A46 2.09131 0.00006 -0.00121 0.00080 -0.00041 2.09090 A47 2.10790 0.00004 -0.00376 0.00036 -0.00341 2.10449 A48 2.08681 0.00017 0.00145 0.00142 0.00285 2.08966 A49 2.08844 -0.00021 0.00227 -0.00180 0.00045 2.08889 A50 1.89967 -0.00149 -0.03344 -0.01082 -0.04427 1.85540 D1 1.06783 -0.00026 -0.02486 -0.06639 -0.09122 0.97661 D2 -3.03142 -0.00089 -0.03329 -0.08929 -0.12258 3.12919 D3 -1.01182 -0.00079 -0.04773 -0.08067 -0.12856 -1.14038 D4 -1.13672 0.00046 -0.00104 -0.04166 -0.04265 -1.17936 D5 1.04722 -0.00016 -0.00947 -0.06456 -0.07400 0.97322 D6 3.06682 -0.00006 -0.02390 -0.05594 -0.07998 2.98683 D7 3.10013 0.00037 -0.00477 -0.05283 -0.05746 3.04266 D8 -0.99912 -0.00025 -0.01320 -0.07574 -0.08882 -1.08794 D9 1.02048 -0.00015 -0.02763 -0.06712 -0.09480 0.92567 D10 -1.66389 0.00070 -0.13317 0.00042 -0.13278 -1.79668 D11 1.47596 0.00057 -0.14397 -0.00629 -0.15026 1.32570 D12 0.56383 -0.00103 -0.14071 -0.03507 -0.17568 0.38815 D13 -2.57951 -0.00116 -0.15152 -0.04178 -0.19315 -2.77266 D14 2.61802 -0.00034 -0.15407 -0.01339 -0.16760 2.45042 D15 -0.52531 -0.00046 -0.16487 -0.02010 -0.18508 -0.71039 D16 -0.23455 -0.00270 -0.26860 -0.24828 -0.51657 -0.75113 D17 -2.45452 -0.00218 -0.25926 -0.22534 -0.48488 -2.93940 D18 1.77801 -0.00258 -0.25501 -0.24233 -0.49736 1.28065 D19 1.49374 -0.00083 0.07529 -0.03621 0.03895 1.53269 D20 -1.66355 -0.00063 0.08632 -0.02522 0.06100 -1.60255 D21 -0.62993 0.00052 0.08250 0.00000 0.08250 -0.54743 D22 2.49597 0.00072 0.09352 0.01099 0.10455 2.60051 D23 -2.73745 0.00011 0.09684 -0.01936 0.07757 -2.65988 D24 0.38845 0.00031 0.10787 -0.00837 0.09961 0.48806 D25 -2.76148 -0.00081 -0.19161 -0.09380 -0.28560 -3.04708 D26 -0.53951 -0.00153 -0.18627 -0.11642 -0.30246 -0.84197 D27 1.55377 -0.00123 -0.18863 -0.10032 -0.28899 1.26478 D28 3.14042 0.00008 0.02132 0.00410 0.02548 -3.11728 D29 0.01746 -0.00006 0.02510 -0.00279 0.02236 0.03983 D30 0.01431 -0.00011 0.01046 -0.00673 0.00373 0.01804 D31 -3.10865 -0.00026 0.01424 -0.01362 0.00061 -3.10804 D32 3.14142 -0.00009 -0.02299 -0.00391 -0.02680 3.11463 D33 0.00695 -0.00015 -0.01805 -0.00797 -0.02593 -0.01898 D34 -0.01538 0.00011 -0.01226 0.00680 -0.00547 -0.02085 D35 3.13333 0.00005 -0.00731 0.00274 -0.00461 3.12873 D36 -0.00423 0.00004 -0.00301 0.00293 -0.00007 -0.00431 D37 3.14010 -0.00001 -0.00286 -0.00019 -0.00306 3.13705 D38 3.11899 0.00018 -0.00683 0.00966 0.00286 3.12185 D39 -0.01986 0.00013 -0.00668 0.00654 -0.00012 -0.01998 D40 -0.00508 0.00003 -0.00286 0.00092 -0.00195 -0.00703 D41 -3.13660 -0.00005 -0.00090 -0.00295 -0.00386 -3.14046 D42 3.13376 0.00008 -0.00301 0.00406 0.00105 3.13481 D43 0.00224 0.00000 -0.00105 0.00018 -0.00086 0.00138 D44 0.00403 -0.00003 0.00108 -0.00086 0.00022 0.00424 D45 -3.13179 -0.00004 0.00480 -0.00163 0.00318 -3.12861 D46 3.13555 0.00005 -0.00089 0.00303 0.00213 3.13768 D47 -0.00028 0.00004 0.00283 0.00226 0.00510 0.00482 D48 0.00637 -0.00004 0.00663 -0.00307 0.00358 0.00995 D49 3.14082 0.00002 0.00166 0.00101 0.00271 -3.13966 D50 -3.14097 -0.00003 0.00293 -0.00231 0.00062 -3.14035 D51 -0.00652 0.00003 -0.00204 0.00177 -0.00025 -0.00677 D52 3.12735 -0.00012 -0.01798 -0.00600 -0.02402 3.10333 D53 -0.03654 0.00001 -0.02248 -0.00072 -0.02323 -0.05977 D54 -0.01251 0.00000 -0.00727 0.00066 -0.00661 -0.01912 D55 3.10678 0.00013 -0.01177 0.00594 -0.00582 3.10096 D56 -3.11941 0.00010 0.02132 0.00440 0.02572 -3.09368 D57 0.03150 0.00013 0.02729 0.00727 0.03457 0.06607 D58 0.02049 -0.00003 0.01081 -0.00214 0.00865 0.02914 D59 -3.11179 0.00001 0.01677 0.00073 0.01750 -3.09429 D60 -0.00163 -0.00000 -0.00077 -0.00029 -0.00107 -0.00270 D61 3.13467 0.00006 0.00005 0.00242 0.00246 3.13713 D62 -3.12068 -0.00012 0.00401 -0.00551 -0.00151 -3.12219 D63 0.01562 -0.00006 0.00483 -0.00281 0.00202 0.01764 D64 0.00804 0.00003 0.00536 0.00138 0.00674 0.01478 D65 3.13495 0.00008 0.00059 0.00383 0.00443 3.13939 D66 -3.12824 -0.00004 0.00454 -0.00134 0.00319 -3.12505 D67 -0.00133 0.00001 -0.00023 0.00111 0.00089 -0.00044 D68 -0.00016 -0.00005 -0.00183 -0.00285 -0.00466 -0.00482 D69 3.12319 0.00003 -0.00796 0.00140 -0.00655 3.11664 D70 -3.12707 -0.00010 0.00293 -0.00530 -0.00237 -3.12944 D71 -0.00372 -0.00002 -0.00320 -0.00106 -0.00425 -0.00797 D72 -0.01427 0.00005 -0.00630 0.00326 -0.00303 -0.01730 D73 3.11800 0.00001 -0.01227 0.00040 -0.01186 3.10614 D74 -3.13769 -0.00003 -0.00020 -0.00095 -0.00114 -3.13883 D75 -0.00542 -0.00006 -0.00617 -0.00381 -0.00997 -0.01539 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.736418 0.001800 NO RMS Displacement 0.173905 0.001200 NO Predicted change in Energy=-4.627990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069876 0.084638 -0.121738 2 6 0 0.055772 0.149933 1.439988 3 6 0 1.398463 0.053803 2.130086 4 6 0 2.187158 1.183259 2.380207 5 6 0 3.434053 1.063705 2.992221 6 6 0 3.909900 -0.188209 3.368692 7 6 0 3.128237 -1.318087 3.137262 8 6 0 1.882771 -1.196487 2.529423 9 1 0 1.279849 -2.080851 2.354537 10 1 0 3.485669 -2.297077 3.438294 11 1 0 4.879229 -0.283167 3.845894 12 1 0 4.032709 1.950135 3.173991 13 1 0 1.821789 2.165384 2.109445 14 8 0 -0.599611 1.387503 1.726600 15 1 0 -0.562959 1.527077 2.681850 16 1 0 -0.576103 -0.684527 1.773398 17 6 0 0.745524 -1.160006 -0.641418 18 6 0 2.042281 -1.122638 -1.156633 19 6 0 2.661361 -2.293522 -1.588421 20 6 0 1.993971 -3.513608 -1.507442 21 6 0 0.693862 -3.555190 -1.007493 22 6 0 0.070784 -2.382924 -0.586895 23 1 0 -0.954081 -2.417067 -0.229238 24 1 0 0.157421 -4.497135 -0.962073 25 1 0 2.477151 -4.423734 -1.846121 26 1 0 3.668141 -2.252575 -1.991139 27 1 0 2.541101 -0.165143 -1.229666 28 8 0 0.681992 1.217629 -0.695892 29 1 0 0.353231 1.980858 -0.205597 30 1 0 -0.989700 0.064735 -0.429559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563153 0.000000 3 C 2.614728 1.512711 0.000000 4 C 3.456816 2.548447 1.400097 0.000000 5 C 4.687537 3.828471 2.430392 1.394132 0.000000 6 C 5.196473 4.323025 2.810699 2.413684 1.391204 7 C 4.684260 3.804716 2.426645 2.777678 2.405720 8 C 3.457820 2.517467 1.399017 2.403770 2.780130 9 H 3.505041 2.703916 2.149697 3.387961 3.864643 10 H 5.478507 4.663184 3.405066 3.862437 3.390649 11 H 6.245579 5.407560 3.895289 3.397925 2.152058 12 H 5.481419 4.697182 3.409554 2.150407 1.084983 13 H 3.518079 2.762070 2.153696 1.082301 2.142986 14 O 2.358394 1.429424 2.435951 2.869669 4.239940 15 H 3.215775 1.954884 2.514389 2.787892 4.035734 16 H 2.144864 1.098523 2.138053 3.390052 4.541277 17 C 1.508544 2.554202 3.095302 4.086492 5.037501 18 C 2.533556 3.508289 3.549794 4.224617 4.891842 19 C 3.810852 4.683036 4.575166 5.297441 5.731519 20 C 4.309256 5.085813 5.129587 6.100139 6.578191 21 C 3.797666 4.486118 4.833808 6.013264 6.696309 22 C 2.511022 3.244047 3.883600 5.099057 6.000074 23 H 2.705285 3.224222 4.148021 5.444165 6.461369 24 H 4.659020 5.232158 5.640273 6.896198 7.569392 25 H 5.393875 6.130254 6.084581 7.027397 7.378157 26 H 4.680250 5.531175 5.239782 5.753863 5.990525 27 H 2.719715 3.661036 3.555487 3.869708 4.486843 28 O 1.409967 2.468624 3.139103 3.424775 4.604314 29 H 1.919107 2.479661 3.203352 3.268919 4.534168 30 H 1.103563 2.143706 3.500747 4.386149 5.681207 6 7 8 9 10 6 C 0.000000 7 C 1.393262 0.000000 8 C 2.414590 1.391201 0.000000 9 H 3.395257 2.147325 1.084527 0.000000 10 H 2.152240 1.084804 2.146306 2.467169 0.000000 11 H 1.084591 2.153878 3.397942 4.290845 2.482737 12 H 2.150699 3.391267 3.865091 4.949605 4.290445 13 H 3.388999 3.859765 3.388551 4.287690 4.944482 14 O 5.051240 4.817368 3.672022 3.994515 5.761557 15 H 4.839465 4.682658 3.663691 4.064507 5.620298 16 H 4.787016 3.997957 2.622926 2.394160 4.676558 17 C 5.199870 4.469982 3.368812 3.179498 5.044341 18 C 4.983946 4.433400 3.690244 3.718573 4.957422 19 C 5.528487 4.847838 4.332012 4.183386 5.093856 20 C 6.205300 5.261193 4.655931 4.180627 5.307110 21 C 6.389871 5.301869 4.414381 3.717567 5.398338 22 C 5.933148 4.934698 3.795044 3.194543 5.279295 23 H 6.447575 5.404295 4.140985 3.432111 5.759911 24 H 7.169621 5.978014 5.105062 4.254195 5.939758 25 H 6.869258 5.907882 5.469350 4.956628 5.784878 26 H 5.748725 5.240732 4.973766 4.961686 5.432681 27 H 4.797816 4.554566 3.953203 4.255256 5.217969 28 O 5.377417 5.206442 4.203865 4.532385 6.107803 29 H 5.489107 5.455126 4.462661 4.889825 6.433572 30 H 6.204577 5.620660 4.312464 4.183968 6.369253 11 12 13 14 15 11 H 0.000000 12 H 2.481066 0.000000 13 H 4.284694 2.463282 0.000000 14 O 6.107392 4.885681 2.571935 0.000000 15 H 5.852298 4.641265 2.534187 0.966088 0.000000 16 H 5.849528 5.490378 3.739627 2.072692 2.390952 17 C 6.163793 5.919114 4.447900 3.729169 4.469525 18 C 5.811907 5.670806 4.639717 4.646874 5.342491 19 C 6.204213 6.524553 5.853284 5.930704 6.574833 20 C 6.886122 7.478286 6.735167 6.419235 7.035379 21 C 7.195749 7.677325 6.611542 5.794700 6.404708 22 C 6.868751 6.972554 5.569862 4.474126 5.135603 23 H 7.428846 7.451342 5.845832 4.292517 4.917690 24 H 7.947927 8.584415 7.522866 6.513910 7.077305 25 H 7.437292 8.261204 7.713137 7.483400 8.071984 26 H 6.278237 6.668902 6.304139 6.729447 7.350157 27 H 5.589462 5.107983 4.135024 4.584134 5.272452 28 O 6.363726 5.171060 3.172899 2.745875 3.613142 29 H 6.482673 4.996110 2.747750 2.234584 3.063115 30 H 7.269448 6.462577 4.331713 2.559474 3.464306 16 17 18 19 20 16 H 0.000000 17 C 2.793585 0.000000 18 C 3.953854 1.395859 0.000000 19 C 4.936787 2.419112 1.393079 0.000000 20 C 5.037151 2.801439 2.417051 1.393046 0.000000 21 C 4.193670 2.423548 2.785280 2.408389 1.393543 22 C 2.978925 1.397775 2.408261 2.778873 2.413400 23 H 2.674904 2.153776 3.393198 3.864461 3.395176 24 H 4.749404 3.403692 3.870114 3.393809 2.153525 25 H 6.033651 3.886098 3.400256 2.153635 1.084664 26 H 5.885926 3.399580 2.148623 1.085111 2.151050 27 H 4.359486 2.135388 1.082106 2.161751 3.404223 28 O 3.361308 2.379107 2.745819 4.128280 4.976395 29 H 3.447371 3.195130 3.659105 5.050741 5.880134 30 H 2.363362 2.134450 3.336375 4.498286 4.782119 21 22 23 24 25 21 C 0.000000 22 C 1.392601 0.000000 23 H 2.148656 1.086017 0.000000 24 H 1.084939 2.148990 2.469650 0.000000 25 H 2.153552 3.397228 4.291198 2.483561 0.000000 26 H 3.392743 3.863919 4.949373 4.292107 2.480609 27 H 3.867050 3.381445 4.276484 4.951737 4.303453 28 O 4.782995 3.653688 4.013167 5.744959 6.030804 29 H 5.604185 4.389505 4.588176 6.524952 6.944145 30 H 4.033887 2.672155 2.490128 4.733933 5.845687 26 27 28 29 30 26 H 0.000000 27 H 2.491473 0.000000 28 O 4.757843 2.377658 0.000000 29 H 5.665575 3.231224 0.964878 0.000000 30 H 5.431753 3.627612 2.048085 2.350564 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.532527 1.745907 0.106453 2 6 0 -0.703173 1.410083 -0.790049 3 6 0 -1.455819 0.142260 -0.451755 4 6 0 -2.496839 0.124260 0.484314 5 6 0 -3.155300 -1.063584 0.799048 6 6 0 -2.785869 -2.252400 0.178010 7 6 0 -1.760418 -2.244705 -0.765159 8 6 0 -1.106699 -1.057811 -1.080399 9 1 0 -0.310735 -1.060231 -1.817036 10 1 0 -1.473546 -3.164596 -1.263463 11 1 0 -3.297627 -3.177344 0.420743 12 1 0 -3.956909 -1.058350 1.530201 13 1 0 -2.807189 1.044674 0.961700 14 8 0 -1.535469 2.566578 -0.675794 15 1 0 -2.361109 2.383870 -1.142979 16 1 0 -0.321643 1.333904 -1.817368 17 6 0 1.543820 0.626986 0.138247 18 6 0 1.645404 -0.230801 1.234743 19 6 0 2.556386 -1.284648 1.221052 20 6 0 3.372675 -1.494960 0.111991 21 6 0 3.286066 -0.633258 -0.979764 22 6 0 2.383675 0.427251 -0.961081 23 1 0 2.344214 1.114710 -1.800888 24 1 0 3.933831 -0.774965 -1.838491 25 1 0 4.082710 -2.314892 0.104325 26 1 0 2.630110 -1.943023 2.080455 27 1 0 1.017297 -0.044068 2.095885 28 8 0 0.159210 2.070030 1.426903 29 1 0 -0.610602 2.647494 1.356800 30 1 0 1.002670 2.632488 -0.352666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7546187 0.4404267 0.3427571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1060.6787893688 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.17D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999629 0.021993 -0.008502 -0.013606 Ang= 3.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.567493880 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0042 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 -0.002446629 -0.003955802 -0.000747586 2 6 -0.001229574 0.000005891 -0.003624828 3 6 0.005182178 -0.001243346 0.000287731 4 6 -0.000339295 -0.001325853 0.000254127 5 6 -0.001774548 -0.001036405 -0.000371580 6 6 -0.000711888 -0.000486923 -0.000426591 7 6 -0.000398912 0.000166985 0.000526472 8 6 0.000695091 0.001697837 -0.000147941 9 1 0.000695598 0.000047715 0.000085190 10 1 -0.000202463 0.000731759 -0.000296356 11 1 -0.000647632 -0.000041427 -0.000363452 12 1 -0.000776502 -0.000603096 -0.000155631 13 1 0.000042851 -0.000038670 -0.001435868 14 8 -0.002337445 0.001676221 0.002967319 15 1 -0.000820657 0.001471868 -0.002146541 16 1 0.001552232 0.000500969 -0.000369108 17 6 -0.000358734 -0.004045518 -0.000270391 18 6 -0.002094269 -0.000669037 0.000096815 19 6 -0.000928754 0.000037008 0.000339153 20 6 -0.000420066 0.001130206 0.000265922 21 6 -0.000349240 0.000887729 -0.000567236 22 6 0.002348946 -0.000377069 -0.001239961 23 1 0.000641921 -0.000312538 0.000372219 24 1 0.000495718 0.000598119 0.000008827 25 1 -0.000311481 0.000573397 0.000388117 26 1 -0.000861304 0.000054729 0.000312010 27 1 0.001170393 -0.001243540 0.000348542 28 8 0.002628231 0.004579291 0.003414506 29 1 -0.000438361 0.002272251 -0.000526518 30 1 0.001994591 -0.001052751 0.003022637 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182178 RMS 0.001512678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005964406 RMS 0.001402773 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.21D-03 DEPred=-4.63D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.8928D+00 3.4260D+00 Trust test= 6.95D-01 RLast= 1.14D+00 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00418 0.00582 0.00673 0.01605 Eigenvalues --- 0.01895 0.01905 0.02820 0.02829 0.02832 Eigenvalues --- 0.02835 0.02839 0.02849 0.02850 0.02858 Eigenvalues --- 0.02861 0.02861 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02897 0.04497 0.04711 Eigenvalues --- 0.05385 0.06065 0.08234 0.08532 0.15929 Eigenvalues --- 0.15962 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16044 Eigenvalues --- 0.16468 0.17943 0.20257 0.20400 0.21718 Eigenvalues --- 0.21998 0.21999 0.22001 0.22398 0.23528 Eigenvalues --- 0.23695 0.25013 0.25641 0.30752 0.31038 Eigenvalues --- 0.31776 0.32004 0.32780 0.33235 0.33249 Eigenvalues --- 0.33264 0.33271 0.33273 0.33287 0.33319 Eigenvalues --- 0.33342 0.33386 0.36407 0.43749 0.48839 Eigenvalues --- 0.50338 0.50432 0.50522 0.50610 0.53252 Eigenvalues --- 0.56180 0.56482 0.56575 0.56693 0.56785 Eigenvalues --- 0.56897 0.57061 0.59508 0.62189 RFO step: Lambda=-1.07859037D-03 EMin= 2.89907077D-03 Quartic linear search produced a step of -0.07941. Iteration 1 RMS(Cart)= 0.09153681 RMS(Int)= 0.00112495 Iteration 2 RMS(Cart)= 0.00263258 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00002364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95393 -0.00514 -0.00224 0.00016 -0.00208 2.95186 R2 2.85074 0.00246 0.00092 0.00444 0.00536 2.85610 R3 2.66445 0.00528 0.00162 0.00389 0.00551 2.66997 R4 2.08543 -0.00274 -0.00123 -0.00259 -0.00383 2.08161 R5 2.85861 0.00077 0.00040 0.00286 0.00325 2.86186 R6 2.70122 0.00434 0.00044 0.00543 0.00587 2.70709 R7 2.07591 -0.00139 -0.00061 -0.00088 -0.00149 2.07442 R8 2.64580 -0.00370 -0.00007 -0.00462 -0.00470 2.64110 R9 2.64376 -0.00148 -0.00015 -0.00237 -0.00251 2.64125 R10 2.63453 -0.00251 -0.00006 -0.00371 -0.00377 2.63076 R11 2.04525 0.00031 0.00017 0.00058 0.00075 2.04600 R12 2.62900 -0.00078 0.00022 -0.00228 -0.00207 2.62693 R13 2.05032 -0.00095 -0.00043 -0.00009 -0.00052 2.04980 R14 2.63288 -0.00197 0.00005 -0.00326 -0.00321 2.62968 R15 2.04958 -0.00073 -0.00040 0.00022 -0.00018 2.04940 R16 2.62899 -0.00189 0.00012 -0.00312 -0.00301 2.62598 R17 2.04998 -0.00081 -0.00042 0.00012 -0.00030 2.04968 R18 2.04946 -0.00044 -0.00031 0.00053 0.00022 2.04968 R19 1.82564 -0.00194 -0.00022 -0.00237 -0.00259 1.82306 R20 2.63779 -0.00174 0.00007 -0.00263 -0.00256 2.63523 R21 2.64141 -0.00131 -0.00012 -0.00214 -0.00226 2.63915 R22 2.63254 -0.00190 -0.00009 -0.00285 -0.00294 2.62960 R23 2.04488 -0.00058 -0.00019 -0.00006 -0.00025 2.04464 R24 2.63248 -0.00207 0.00019 -0.00377 -0.00358 2.62890 R25 2.05056 -0.00091 -0.00041 -0.00009 -0.00050 2.05006 R26 2.63341 -0.00211 -0.00007 -0.00323 -0.00331 2.63010 R27 2.04972 -0.00074 -0.00038 0.00013 -0.00025 2.04947 R28 2.63163 -0.00215 0.00015 -0.00366 -0.00352 2.62812 R29 2.05024 -0.00076 -0.00040 0.00014 -0.00026 2.04997 R30 2.05228 -0.00047 -0.00029 0.00040 0.00011 2.05239 R31 1.82336 0.00168 -0.00014 0.00068 0.00054 1.82390 A1 1.96349 0.00252 -0.00017 0.01228 0.01220 1.97570 A2 1.95756 -0.00596 0.00142 -0.01869 -0.01732 1.94024 A3 1.84499 -0.00041 -0.00148 -0.00703 -0.00851 1.83648 A4 1.90526 0.00343 0.00213 0.00881 0.01102 1.91628 A5 1.89553 -0.00160 -0.00141 -0.00247 -0.00386 1.89167 A6 1.89414 0.00197 -0.00084 0.00689 0.00590 1.90004 A7 2.03210 -0.00262 -0.00075 -0.00092 -0.00163 2.03048 A8 1.81381 -0.00120 0.00250 -0.00635 -0.00384 1.80996 A9 1.85114 0.00156 -0.00129 0.00926 0.00798 1.85913 A10 1.95035 0.00271 0.00080 0.00516 0.00597 1.95632 A11 1.90056 -0.00010 -0.00123 0.00026 -0.00095 1.89961 A12 1.91037 -0.00038 -0.00006 -0.00804 -0.00810 1.90226 A13 2.12967 -0.00229 -0.00059 -0.00288 -0.00347 2.12620 A14 2.08780 0.00128 0.00039 0.00199 0.00238 2.09018 A15 2.06569 0.00101 0.00019 0.00092 0.00111 2.06680 A16 2.10955 -0.00080 -0.00012 -0.00180 -0.00193 2.10762 A17 2.09113 -0.00010 0.00070 -0.00142 -0.00074 2.09040 A18 2.08240 0.00090 -0.00058 0.00333 0.00274 2.08513 A19 2.09657 0.00058 0.00003 0.00164 0.00167 2.09824 A20 2.09091 -0.00057 -0.00016 -0.00142 -0.00158 2.08933 A21 2.09571 -0.00001 0.00014 -0.00023 -0.00009 2.09562 A22 2.08624 -0.00005 0.00002 0.00002 0.00004 2.08628 A23 2.09849 0.00013 -0.00006 0.00044 0.00038 2.09887 A24 2.09843 -0.00008 0.00004 -0.00045 -0.00041 2.09802 A25 2.09896 -0.00078 -0.00011 -0.00167 -0.00178 2.09718 A26 2.09544 0.00036 0.00012 0.00037 0.00049 2.09593 A27 2.08875 0.00042 -0.00001 0.00132 0.00131 2.09005 A28 2.10917 0.00005 -0.00000 0.00097 0.00097 2.11014 A29 2.08320 0.00049 0.00006 0.00184 0.00191 2.08510 A30 2.09079 -0.00054 -0.00006 -0.00279 -0.00285 2.08794 A31 1.88173 0.00348 0.00118 0.01401 0.01519 1.89692 A32 2.11899 0.00048 0.00005 0.00264 0.00268 2.12168 A33 2.08542 0.00038 0.00021 -0.00012 0.00008 2.08550 A34 2.07861 -0.00086 -0.00025 -0.00242 -0.00267 2.07595 A35 2.09989 0.00009 0.00015 0.00048 0.00062 2.10051 A36 2.06786 0.00135 0.00107 0.00492 0.00598 2.07384 A37 2.11524 -0.00144 -0.00122 -0.00524 -0.00647 2.10876 A38 2.10044 0.00037 -0.00000 0.00091 0.00091 2.10135 A39 2.08936 -0.00027 -0.00010 -0.00044 -0.00054 2.08882 A40 2.09339 -0.00010 0.00010 -0.00047 -0.00038 2.09301 A41 2.08743 -0.00009 -0.00003 -0.00043 -0.00046 2.08697 A42 2.09825 0.00010 -0.00001 0.00045 0.00045 2.09870 A43 2.09738 -0.00000 0.00004 0.00003 0.00006 2.09744 A44 2.09515 -0.00030 -0.00012 -0.00075 -0.00088 2.09428 A45 2.09696 0.00004 0.00009 -0.00019 -0.00010 2.09686 A46 2.09090 0.00026 0.00003 0.00102 0.00105 2.09195 A47 2.10449 0.00079 0.00027 0.00230 0.00257 2.10706 A48 2.08966 -0.00015 -0.00023 0.00034 0.00012 2.08978 A49 2.08889 -0.00064 -0.00004 -0.00264 -0.00268 2.08622 A50 1.85540 0.00262 0.00352 0.00303 0.00655 1.86195 D1 0.97661 0.00068 0.00724 0.07813 0.08536 1.06197 D2 3.12919 0.00161 0.00973 0.07933 0.08906 -3.06493 D3 -1.14038 0.00130 0.01021 0.07137 0.08157 -1.05881 D4 -1.17936 -0.00121 0.00339 0.07141 0.07487 -1.10450 D5 0.97322 -0.00028 0.00588 0.07262 0.07857 1.05179 D6 2.98683 -0.00059 0.00635 0.06466 0.07108 3.05791 D7 3.04266 -0.00014 0.00456 0.07743 0.08194 3.12460 D8 -1.08794 0.00079 0.00705 0.07864 0.08564 -1.00230 D9 0.92567 0.00048 0.00753 0.07068 0.07815 1.00382 D10 -1.79668 0.00130 0.01054 -0.00972 0.00078 -1.79589 D11 1.32570 0.00148 0.01193 -0.00424 0.00766 1.33336 D12 0.38815 -0.00206 0.01395 -0.01855 -0.00456 0.38359 D13 -2.77266 -0.00188 0.01534 -0.01307 0.00231 -2.77034 D14 2.45042 0.00134 0.01331 -0.00670 0.00661 2.45702 D15 -0.71039 0.00152 0.01470 -0.00121 0.01348 -0.69691 D16 -0.75113 0.00092 0.04102 -0.08953 -0.04854 -0.79966 D17 -2.93940 -0.00064 0.03850 -0.09864 -0.06005 -2.99945 D18 1.28065 -0.00179 0.03949 -0.10462 -0.06518 1.21546 D19 1.53269 -0.00101 -0.00309 -0.03282 -0.03591 1.49679 D20 -1.60255 -0.00110 -0.00484 -0.03628 -0.04112 -1.64366 D21 -0.54743 0.00037 -0.00655 -0.02774 -0.03429 -0.58172 D22 2.60051 0.00027 -0.00830 -0.03120 -0.03950 2.56101 D23 -2.65988 -0.00082 -0.00616 -0.02114 -0.02731 -2.68719 D24 0.48806 -0.00091 -0.00791 -0.02460 -0.03252 0.45554 D25 -3.04708 0.00128 0.02268 -0.04644 -0.02374 -3.07082 D26 -0.84197 -0.00113 0.02402 -0.04878 -0.02478 -0.86675 D27 1.26478 0.00024 0.02295 -0.05053 -0.02759 1.23719 D28 -3.11728 -0.00046 -0.00202 -0.00772 -0.00974 -3.12701 D29 0.03983 -0.00079 -0.00178 -0.01519 -0.01696 0.02287 D30 0.01804 -0.00037 -0.00030 -0.00430 -0.00459 0.01345 D31 -3.10804 -0.00070 -0.00005 -0.01177 -0.01182 -3.11985 D32 3.11463 0.00047 0.00213 0.00795 0.01009 3.12471 D33 -0.01898 0.00027 0.00206 0.00489 0.00695 -0.01203 D34 -0.02085 0.00039 0.00043 0.00464 0.00508 -0.01577 D35 3.12873 0.00020 0.00037 0.00157 0.00194 3.13066 D36 -0.00431 0.00014 0.00001 0.00183 0.00184 -0.00247 D37 3.13705 0.00005 0.00024 0.00005 0.00029 3.13734 D38 3.12185 0.00047 -0.00023 0.00923 0.00901 3.13086 D39 -0.01998 0.00037 0.00001 0.00744 0.00746 -0.01252 D40 -0.00703 0.00006 0.00015 0.00037 0.00053 -0.00650 D41 -3.14046 -0.00006 0.00031 -0.00157 -0.00126 3.14147 D42 3.13481 0.00015 -0.00008 0.00216 0.00208 3.13689 D43 0.00138 0.00004 0.00007 0.00022 0.00029 0.00167 D44 0.00424 -0.00003 -0.00002 -0.00002 -0.00003 0.00421 D45 -3.12861 -0.00014 -0.00025 -0.00189 -0.00214 -3.13076 D46 3.13768 0.00009 -0.00017 0.00193 0.00176 3.13944 D47 0.00482 -0.00002 -0.00040 0.00005 -0.00035 0.00447 D48 0.00995 -0.00022 -0.00028 -0.00257 -0.00285 0.00710 D49 -3.13966 -0.00002 -0.00021 0.00053 0.00032 -3.13934 D50 -3.14035 -0.00010 -0.00005 -0.00070 -0.00075 -3.14110 D51 -0.00677 0.00010 0.00002 0.00240 0.00242 -0.00435 D52 3.10333 0.00036 0.00191 0.00659 0.00849 3.11182 D53 -0.05977 0.00064 0.00184 0.01493 0.01680 -0.04297 D54 -0.01912 0.00017 0.00052 0.00110 0.00162 -0.01750 D55 3.10096 0.00046 0.00046 0.00944 0.00993 3.11089 D56 -3.09368 -0.00048 -0.00204 -0.00916 -0.01119 -3.10487 D57 0.06607 -0.00050 -0.00274 -0.00882 -0.01155 0.05452 D58 0.02914 -0.00030 -0.00069 -0.00375 -0.00444 0.02470 D59 -3.09429 -0.00031 -0.00139 -0.00340 -0.00480 -3.09909 D60 -0.00270 0.00004 0.00009 0.00121 0.00129 -0.00141 D61 3.13713 0.00007 -0.00020 0.00283 0.00263 3.13976 D62 -3.12219 -0.00029 0.00012 -0.00749 -0.00734 -3.12954 D63 0.01764 -0.00025 -0.00016 -0.00587 -0.00601 0.01163 D64 0.01478 -0.00010 -0.00053 -0.00082 -0.00135 0.01343 D65 3.13939 0.00006 -0.00035 0.00259 0.00224 -3.14156 D66 -3.12505 -0.00013 -0.00025 -0.00245 -0.00269 -3.12774 D67 -0.00044 0.00003 -0.00007 0.00097 0.00090 0.00046 D68 -0.00482 -0.00003 0.00037 -0.00184 -0.00147 -0.00629 D69 3.11664 0.00018 0.00052 0.00299 0.00351 3.12015 D70 -3.12944 -0.00020 0.00019 -0.00526 -0.00507 -3.13450 D71 -0.00797 0.00002 0.00034 -0.00043 -0.00009 -0.00806 D72 -0.01730 0.00022 0.00024 0.00413 0.00438 -0.01292 D73 3.10614 0.00024 0.00094 0.00382 0.00476 3.11091 D74 -3.13883 0.00001 0.00009 -0.00067 -0.00058 -3.13941 D75 -0.01539 0.00003 0.00079 -0.00099 -0.00019 -0.01558 Item Value Threshold Converged? Maximum Force 0.005964 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.286824 0.001800 NO RMS Displacement 0.091713 0.001200 NO Predicted change in Energy=-6.045508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123179 0.070847 -0.109206 2 6 0 0.087803 0.106704 1.452036 3 6 0 1.427981 0.059383 2.155734 4 6 0 2.176184 1.215448 2.394526 5 6 0 3.413742 1.144343 3.028120 6 6 0 3.921572 -0.083820 3.435715 7 6 0 3.180723 -1.240521 3.212922 8 6 0 1.944385 -1.167202 2.582756 9 1 0 1.373232 -2.073954 2.415318 10 1 0 3.563825 -2.202352 3.536293 11 1 0 4.885637 -0.139904 3.929240 12 1 0 3.981926 2.051947 3.201367 13 1 0 1.787732 2.179444 2.091125 14 8 0 -0.633707 1.308448 1.747623 15 1 0 -0.643214 1.435969 2.703830 16 1 0 -0.510538 -0.756731 1.770613 17 6 0 0.755776 -1.185676 -0.661700 18 6 0 2.056769 -1.187926 -1.163754 19 6 0 2.626966 -2.366998 -1.633866 20 6 0 1.906681 -3.556859 -1.606895 21 6 0 0.602611 -3.559545 -1.120606 22 6 0 0.030415 -2.379107 -0.658746 23 1 0 -0.997325 -2.383970 -0.307621 24 1 0 0.025667 -4.478174 -1.113854 25 1 0 2.353512 -4.474391 -1.973894 26 1 0 3.639290 -2.355983 -2.023699 27 1 0 2.606689 -0.256541 -1.191730 28 8 0 0.781305 1.207074 -0.630841 29 1 0 0.433441 1.971455 -0.155179 30 1 0 -0.932417 0.095301 -0.423064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562055 0.000000 3 C 2.613923 1.514433 0.000000 4 C 3.434183 2.545376 1.397611 0.000000 5 C 4.671510 3.823951 2.425168 1.392137 0.000000 6 C 5.197901 4.320772 2.806574 2.412168 1.390112 7 C 4.701574 3.805507 2.424768 2.776807 2.403337 8 C 3.477962 2.519576 1.397688 2.401288 2.774995 9 H 3.540625 2.708414 2.149769 3.386049 3.859616 10 H 5.504103 4.664611 3.403413 3.861417 3.388382 11 H 6.247757 5.405235 3.891070 3.396095 2.151229 12 H 5.456609 4.691303 3.403865 2.147423 1.084709 13 H 3.472517 2.755802 2.151338 1.082698 2.143199 14 O 2.356341 1.432528 2.444846 2.884895 4.248346 15 H 3.219330 1.966804 2.546615 2.844874 4.080331 16 H 2.149465 1.097735 2.138274 3.390757 4.538213 17 C 1.511383 2.565992 3.152771 4.138052 5.109652 18 C 2.536800 3.520690 3.601410 4.295559 4.985244 19 C 3.812693 4.699931 4.656819 5.409720 5.889198 20 C 4.310940 5.107550 5.240586 6.233692 6.771698 21 C 3.799017 4.508314 4.950987 6.134561 6.873204 22 C 2.512543 3.261587 3.977527 5.181469 6.120015 23 H 2.705739 3.236874 4.233225 5.507138 6.560005 24 H 4.659658 5.254403 5.765944 7.025011 7.761939 25 H 5.395427 6.152793 6.202060 7.175571 7.597000 26 H 4.681648 5.546046 5.309571 5.866559 6.150124 27 H 2.728894 3.669637 3.562959 3.900426 4.518954 28 O 1.412885 2.455634 3.082270 3.331457 4.507955 29 H 1.926314 2.485941 3.159976 3.179574 4.438434 30 H 1.101539 2.134708 3.496136 4.342458 5.648031 6 7 8 9 10 6 C 0.000000 7 C 1.391565 0.000000 8 C 2.410502 1.389609 0.000000 9 H 3.390557 2.144249 1.084643 0.000000 10 H 2.150878 1.084645 2.145543 2.464096 0.000000 11 H 1.084497 2.152023 3.394013 4.285965 2.480985 12 H 2.149434 3.388571 3.859686 4.944312 4.287896 13 H 3.388740 3.859406 3.386190 4.285826 4.944002 14 O 5.053576 4.816038 3.670538 3.989268 5.757112 15 H 4.866486 4.695239 3.672442 4.058183 5.624016 16 H 4.782152 3.992457 2.618151 2.387323 4.669891 17 C 5.293880 4.571222 3.455377 3.261646 5.151885 18 C 5.084452 4.518997 3.748253 3.749937 5.038921 19 C 5.708727 5.006691 4.436816 4.248955 5.256935 20 C 6.445906 5.497203 4.823387 4.319928 5.570745 21 C 6.622403 5.550134 4.608531 3.911981 5.683086 22 C 6.097053 5.119632 3.954660 3.368404 5.487676 23 H 6.595362 5.581915 4.299821 3.623541 5.967642 24 H 7.428795 6.257616 5.320615 4.477863 6.270709 25 H 7.141414 6.168084 5.645171 5.097866 6.081874 26 H 5.920102 5.373708 5.050281 4.991937 5.562626 27 H 4.813730 4.549582 3.938870 4.223174 5.201586 28 O 5.297600 5.149995 4.161388 4.516039 6.060661 29 H 5.411629 5.404485 4.430622 4.884260 6.391161 30 H 6.203504 5.650020 4.347972 4.251834 6.416534 11 12 13 14 15 11 H 0.000000 12 H 2.480062 0.000000 13 H 4.284281 2.462393 0.000000 14 O 6.109037 4.895940 2.596149 0.000000 15 H 5.878198 4.692430 2.614892 0.964719 0.000000 16 H 5.844558 5.487984 3.742445 2.068976 2.386719 17 C 6.263076 5.984441 4.468447 3.735793 4.489653 18 C 5.919412 5.766914 4.691035 4.684726 5.397494 19 C 6.403881 6.688982 5.937173 5.964508 6.631157 20 C 7.155316 7.673639 6.826029 6.432540 7.071962 21 C 7.452462 7.847806 6.682494 5.783820 6.413544 22 C 7.045341 7.081607 5.606277 4.453058 5.129863 23 H 7.589207 7.535469 5.859631 4.241485 4.877106 24 H 8.238488 8.770154 7.596094 6.489053 7.071010 25 H 7.748963 8.486940 7.817801 7.497626 8.111339 26 H 6.473165 6.844601 6.397668 6.775649 7.420800 27 H 5.606384 5.149728 4.169156 4.646413 5.348069 28 O 6.281260 5.063952 3.060638 2.769409 3.633412 29 H 6.400185 4.885143 2.631206 2.280140 3.101591 30 H 7.269637 6.412155 4.250178 2.504563 3.414453 16 17 18 19 20 16 H 0.000000 17 C 2.775553 0.000000 18 C 3.922691 1.394506 0.000000 19 C 4.901773 2.417019 1.391525 0.000000 20 C 5.009115 2.800087 2.414693 1.391153 0.000000 21 C 4.177800 2.422666 2.782268 2.404915 1.391792 22 C 2.970946 1.396580 2.404175 2.773641 2.409660 23 H 2.684013 2.152822 3.389834 3.859365 3.390727 24 H 4.738861 3.402653 3.866988 3.390315 2.151773 25 H 6.003758 3.884619 3.397828 2.152092 1.084533 26 H 5.845981 3.396957 2.146680 1.084846 2.148898 27 H 4.329292 2.137779 1.081976 2.156368 3.399186 28 O 3.360412 2.393084 2.765290 4.145662 4.991413 29 H 3.470269 3.213711 3.692439 5.081362 5.902556 30 H 2.390849 2.132567 3.336244 4.494237 4.774956 21 22 23 24 25 21 C 0.000000 22 C 1.390740 0.000000 23 H 2.145394 1.086075 0.000000 24 H 1.084799 2.147842 2.466214 0.000000 25 H 2.151906 3.393613 4.286541 2.481642 0.000000 26 H 3.389035 3.858447 4.944078 4.288332 2.478580 27 H 3.864093 3.380317 4.277442 4.948729 4.297224 28 O 4.795044 3.664056 4.020396 5.755548 6.046045 29 H 5.617172 4.398113 4.586944 6.533226 6.967304 30 H 4.025018 2.665574 2.482805 4.723535 5.838192 26 27 28 29 30 26 H 0.000000 27 H 2.483162 0.000000 28 O 4.775301 2.405991 0.000000 29 H 5.700487 3.280459 0.965165 0.000000 30 H 5.428750 3.638669 2.053303 2.336084 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.549709 1.686175 0.158873 2 6 0 -0.666194 1.388810 -0.775562 3 6 0 -1.480426 0.154986 -0.446605 4 6 0 -2.522423 0.186269 0.484298 5 6 0 -3.245449 -0.965384 0.782583 6 6 0 -2.939882 -2.166212 0.152463 7 6 0 -1.911476 -2.207172 -0.784104 8 6 0 -1.192686 -1.055951 -1.082506 9 1 0 -0.394215 -1.097188 -1.815442 10 1 0 -1.672105 -3.137072 -1.288527 11 1 0 -3.502672 -3.063748 0.384475 12 1 0 -4.048237 -0.922612 1.510798 13 1 0 -2.777267 1.117193 0.974878 14 8 0 -1.449641 2.586008 -0.704403 15 1 0 -2.260098 2.455587 -1.211191 16 1 0 -0.261807 1.286334 -1.790940 17 6 0 1.583667 0.583810 0.159543 18 6 0 1.679945 -0.326017 1.211964 19 6 0 2.618199 -1.352794 1.170132 20 6 0 3.469432 -1.484445 0.077714 21 6 0 3.388933 -0.571577 -0.969795 22 6 0 2.456667 0.459388 -0.923428 23 1 0 2.419604 1.184344 -1.731280 24 1 0 4.061638 -0.653757 -1.816851 25 1 0 4.199765 -2.285645 0.047662 26 1 0 2.684857 -2.053522 1.995618 27 1 0 1.022029 -0.210552 2.063132 28 8 0 0.125417 1.945028 1.481453 29 1 0 -0.619348 2.555737 1.418975 30 1 0 1.013538 2.597301 -0.251128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7766184 0.4201305 0.3341063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1056.7371010097 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999922 -0.009228 0.001309 0.008300 Ang= -1.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568129448 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0042 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 -0.001789926 -0.001728935 0.001841395 2 6 -0.002177236 -0.001482592 -0.002152924 3 6 0.002171427 -0.001060484 -0.000662973 4 6 -0.000307063 -0.000017690 -0.000303671 5 6 -0.000636005 0.000409375 -0.000226165 6 6 0.000433445 -0.000536237 0.000241717 7 6 0.000461699 -0.000552109 0.000574920 8 6 -0.000799524 0.000346943 -0.000631168 9 1 0.000293718 0.000179600 -0.000051003 10 1 -0.000243394 0.000592954 -0.000277262 11 1 -0.000585179 0.000038912 -0.000260413 12 1 -0.000482180 -0.000505123 -0.000085697 13 1 0.000092225 -0.000244948 -0.000550325 14 8 -0.001020628 0.001915110 0.000356523 15 1 0.000290869 0.000403429 -0.000842859 16 1 0.001510387 -0.000072090 -0.000636922 17 6 0.000013353 -0.000753329 0.000721853 18 6 -0.000918907 0.000723840 0.000587079 19 6 0.000466157 -0.000109214 -0.000196753 20 6 0.000234300 -0.000160164 -0.000230315 21 6 -0.000561977 -0.000160162 -0.000147497 22 6 0.000093924 -0.000043658 -0.000324316 23 1 0.000570583 -0.000133942 0.000291966 24 1 0.000356783 0.000592074 0.000046074 25 1 -0.000250979 0.000515333 0.000231200 26 1 -0.000662609 0.000115689 0.000227942 27 1 0.000519425 -0.000670677 0.000176129 28 8 0.002288213 0.002364155 0.000849520 29 1 -0.000608270 0.000955039 -0.000498409 30 1 0.001247367 -0.000921100 0.001932353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364155 RMS 0.000860259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005496632 RMS 0.000773530 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.36D-04 DEPred=-6.05D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 3.1833D+00 8.6037D-01 Trust test= 1.05D+00 RLast= 2.87D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00473 0.00597 0.00642 0.01603 Eigenvalues --- 0.01893 0.01896 0.02690 0.02823 0.02833 Eigenvalues --- 0.02834 0.02835 0.02846 0.02850 0.02852 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02869 0.04459 0.04639 Eigenvalues --- 0.05433 0.06526 0.08034 0.08502 0.15422 Eigenvalues --- 0.15976 0.15990 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16020 Eigenvalues --- 0.16235 0.18008 0.20238 0.20836 0.21707 Eigenvalues --- 0.21987 0.22000 0.22000 0.22201 0.23453 Eigenvalues --- 0.23726 0.25043 0.25743 0.30843 0.30922 Eigenvalues --- 0.31327 0.31786 0.32865 0.33238 0.33249 Eigenvalues --- 0.33261 0.33264 0.33277 0.33287 0.33327 Eigenvalues --- 0.33333 0.33388 0.33623 0.43011 0.43789 Eigenvalues --- 0.50225 0.50400 0.50471 0.50563 0.50732 Eigenvalues --- 0.56189 0.56268 0.56494 0.56689 0.56787 Eigenvalues --- 0.56868 0.56910 0.59457 0.60059 RFO step: Lambda=-5.12101325D-04 EMin= 3.62931997D-03 Quartic linear search produced a step of 0.15506. Iteration 1 RMS(Cart)= 0.03752881 RMS(Int)= 0.00033657 Iteration 2 RMS(Cart)= 0.00055483 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95186 -0.00550 -0.00032 -0.01326 -0.01358 2.93827 R2 2.85610 -0.00049 0.00083 -0.00193 -0.00110 2.85500 R3 2.66997 0.00332 0.00085 0.00662 0.00748 2.67744 R4 2.08161 -0.00177 -0.00059 -0.00614 -0.00674 2.07487 R5 2.86186 -0.00064 0.00050 -0.00237 -0.00187 2.86000 R6 2.70709 0.00221 0.00091 0.00534 0.00625 2.71334 R7 2.07442 -0.00095 -0.00023 -0.00308 -0.00331 2.07110 R8 2.64110 -0.00136 -0.00073 -0.00306 -0.00378 2.63732 R9 2.64125 -0.00077 -0.00039 -0.00217 -0.00256 2.63869 R10 2.63076 -0.00087 -0.00058 -0.00222 -0.00281 2.62795 R11 2.04600 -0.00010 0.00012 -0.00042 -0.00030 2.04570 R12 2.62693 0.00042 -0.00032 0.00039 0.00007 2.62700 R13 2.04980 -0.00069 -0.00008 -0.00177 -0.00185 2.04795 R14 2.62968 -0.00035 -0.00050 -0.00102 -0.00152 2.62816 R15 2.04940 -0.00064 -0.00003 -0.00173 -0.00176 2.04765 R16 2.62598 -0.00006 -0.00047 -0.00038 -0.00084 2.62514 R17 2.04968 -0.00069 -0.00005 -0.00190 -0.00194 2.04774 R18 2.04968 -0.00030 0.00003 -0.00066 -0.00063 2.04905 R19 1.82306 -0.00079 -0.00040 -0.00194 -0.00234 1.82072 R20 2.63523 -0.00066 -0.00040 -0.00137 -0.00176 2.63347 R21 2.63915 -0.00039 -0.00035 -0.00136 -0.00171 2.63745 R22 2.62960 -0.00027 -0.00046 -0.00105 -0.00151 2.62809 R23 2.04464 -0.00032 -0.00004 -0.00061 -0.00065 2.04399 R24 2.62890 -0.00036 -0.00055 -0.00125 -0.00180 2.62709 R25 2.05006 -0.00070 -0.00008 -0.00187 -0.00195 2.04811 R26 2.63010 -0.00020 -0.00051 -0.00084 -0.00136 2.62875 R27 2.04947 -0.00062 -0.00004 -0.00172 -0.00176 2.04771 R28 2.62812 -0.00055 -0.00055 -0.00157 -0.00211 2.62600 R29 2.04997 -0.00069 -0.00004 -0.00195 -0.00199 2.04798 R30 2.05239 -0.00044 0.00002 -0.00120 -0.00118 2.05120 R31 1.82390 0.00073 0.00008 0.00015 0.00023 1.82413 A1 1.97570 -0.00052 0.00189 0.00016 0.00207 1.97777 A2 1.94024 -0.00114 -0.00269 -0.00239 -0.00509 1.93515 A3 1.83648 -0.00019 -0.00132 -0.00767 -0.00899 1.82749 A4 1.91628 0.00109 0.00171 0.00273 0.00444 1.92072 A5 1.89167 0.00012 -0.00060 0.00164 0.00102 1.89270 A6 1.90004 0.00067 0.00092 0.00552 0.00638 1.90642 A7 2.03048 -0.00269 -0.00025 -0.01270 -0.01296 2.01751 A8 1.80996 -0.00035 -0.00060 0.00084 0.00026 1.81022 A9 1.85913 0.00108 0.00124 0.00535 0.00653 1.86566 A10 1.95632 0.00169 0.00093 0.00671 0.00763 1.96395 A11 1.89961 -0.00007 -0.00015 -0.00578 -0.00594 1.89367 A12 1.90226 0.00045 -0.00126 0.00697 0.00570 1.90797 A13 2.12620 -0.00088 -0.00054 -0.00288 -0.00342 2.12278 A14 2.09018 -0.00005 0.00037 -0.00033 0.00004 2.09022 A15 2.06680 0.00093 0.00017 0.00321 0.00338 2.07018 A16 2.10762 -0.00048 -0.00030 -0.00237 -0.00268 2.10495 A17 2.09040 0.00000 -0.00011 -0.00013 -0.00024 2.09016 A18 2.08513 0.00048 0.00042 0.00251 0.00294 2.08807 A19 2.09824 0.00018 0.00026 0.00092 0.00118 2.09942 A20 2.08933 -0.00021 -0.00024 -0.00108 -0.00132 2.08800 A21 2.09562 0.00003 -0.00001 0.00016 0.00015 2.09577 A22 2.08628 -0.00001 0.00001 0.00047 0.00047 2.08675 A23 2.09887 0.00000 0.00006 -0.00036 -0.00030 2.09857 A24 2.09802 0.00001 -0.00006 -0.00010 -0.00016 2.09786 A25 2.09718 -0.00041 -0.00028 -0.00146 -0.00174 2.09544 A26 2.09593 0.00024 0.00008 0.00089 0.00097 2.09690 A27 2.09005 0.00017 0.00020 0.00058 0.00078 2.09083 A28 2.11014 -0.00021 0.00015 -0.00069 -0.00054 2.10959 A29 2.08510 0.00020 0.00030 0.00109 0.00139 2.08649 A30 2.08794 0.00001 -0.00044 -0.00039 -0.00084 2.08710 A31 1.89692 0.00052 0.00235 0.00568 0.00803 1.90495 A32 2.12168 -0.00039 0.00042 -0.00028 0.00013 2.12181 A33 2.08550 0.00029 0.00001 0.00037 0.00037 2.08587 A34 2.07595 0.00009 -0.00041 -0.00004 -0.00046 2.07548 A35 2.10051 -0.00008 0.00010 -0.00010 -0.00001 2.10050 A36 2.07384 0.00071 0.00093 0.00631 0.00723 2.08107 A37 2.10876 -0.00063 -0.00100 -0.00617 -0.00718 2.10159 A38 2.10135 0.00004 0.00014 0.00013 0.00027 2.10162 A39 2.08882 -0.00014 -0.00008 -0.00086 -0.00094 2.08789 A40 2.09301 0.00010 -0.00006 0.00072 0.00067 2.09368 A41 2.08697 -0.00004 -0.00007 -0.00002 -0.00010 2.08687 A42 2.09870 0.00003 0.00007 -0.00002 0.00004 2.09874 A43 2.09744 0.00002 0.00001 0.00009 0.00010 2.09754 A44 2.09428 -0.00008 -0.00014 -0.00029 -0.00043 2.09385 A45 2.09686 0.00008 -0.00002 0.00044 0.00043 2.09729 A46 2.09195 0.00001 0.00016 -0.00012 0.00004 2.09199 A47 2.10706 0.00008 0.00040 0.00048 0.00087 2.10793 A48 2.08978 0.00001 0.00002 0.00019 0.00021 2.08998 A49 2.08622 -0.00008 -0.00042 -0.00063 -0.00105 2.08517 A50 1.86195 0.00088 0.00101 0.00368 0.00470 1.86665 D1 1.06197 -0.00050 0.01324 -0.04065 -0.02744 1.03453 D2 -3.06493 -0.00027 0.01381 -0.03934 -0.02553 -3.09046 D3 -1.05881 0.00051 0.01265 -0.02899 -0.01633 -1.07514 D4 -1.10450 -0.00065 0.01161 -0.04253 -0.03092 -1.13542 D5 1.05179 -0.00043 0.01218 -0.04122 -0.02901 1.02277 D6 3.05791 0.00036 0.01102 -0.03087 -0.01982 3.03810 D7 3.12460 -0.00076 0.01271 -0.04342 -0.03075 3.09385 D8 -1.00230 -0.00053 0.01328 -0.04211 -0.02884 -1.03115 D9 1.00382 0.00025 0.01212 -0.03176 -0.01965 0.98417 D10 -1.79589 0.00035 0.00012 0.00763 0.00775 -1.78815 D11 1.33336 0.00038 0.00119 0.01230 0.01348 1.34684 D12 0.38359 -0.00070 -0.00071 0.00673 0.00603 0.38962 D13 -2.77034 -0.00066 0.00036 0.01140 0.01176 -2.75858 D14 2.45702 0.00081 0.00102 0.01595 0.01697 2.47400 D15 -0.69691 0.00085 0.00209 0.02062 0.02271 -0.67420 D16 -0.79966 -0.00058 -0.00753 -0.03323 -0.04075 -0.84042 D17 -2.99945 0.00012 -0.00931 -0.03373 -0.04302 -3.04247 D18 1.21546 -0.00106 -0.01011 -0.04060 -0.05074 1.16472 D19 1.49679 -0.00042 -0.00557 -0.01348 -0.01909 1.47770 D20 -1.64366 -0.00040 -0.00638 -0.01703 -0.02344 -1.66711 D21 -0.58172 0.00069 -0.00532 -0.01052 -0.01584 -0.59756 D22 2.56101 0.00071 -0.00612 -0.01408 -0.02019 2.54082 D23 -2.68719 -0.00090 -0.00423 -0.01963 -0.02383 -2.71103 D24 0.45554 -0.00088 -0.00504 -0.02319 -0.02819 0.42735 D25 -3.07082 0.00156 -0.00368 0.01205 0.00837 -3.06245 D26 -0.86675 -0.00099 -0.00384 0.00096 -0.00290 -0.86965 D27 1.23719 0.00031 -0.00428 0.00270 -0.00156 1.23562 D28 -3.12701 -0.00023 -0.00151 -0.00911 -0.01061 -3.13763 D29 0.02287 -0.00031 -0.00263 -0.01072 -0.01334 0.00952 D30 0.01345 -0.00025 -0.00071 -0.00560 -0.00631 0.00714 D31 -3.11985 -0.00033 -0.00183 -0.00721 -0.00904 -3.12889 D32 3.12471 0.00021 0.00156 0.00805 0.00963 3.13435 D33 -0.01203 0.00014 0.00108 0.00709 0.00817 -0.00386 D34 -0.01577 0.00023 0.00079 0.00462 0.00541 -0.01036 D35 3.13066 0.00016 0.00030 0.00365 0.00395 3.13462 D36 -0.00247 0.00011 0.00028 0.00276 0.00304 0.00058 D37 3.13734 0.00009 0.00004 0.00283 0.00287 3.14021 D38 3.13086 0.00019 0.00140 0.00435 0.00575 3.13661 D39 -0.01252 0.00016 0.00116 0.00442 0.00558 -0.00694 D40 -0.00650 0.00006 0.00008 0.00119 0.00127 -0.00523 D41 3.14147 -0.00001 -0.00020 0.00026 0.00007 3.14153 D42 3.13689 0.00008 0.00032 0.00112 0.00144 3.13833 D43 0.00167 0.00002 0.00005 0.00019 0.00024 0.00191 D44 0.00421 -0.00007 -0.00001 -0.00216 -0.00216 0.00205 D45 -3.13076 -0.00010 -0.00033 -0.00282 -0.00315 -3.13390 D46 3.13944 -0.00001 0.00027 -0.00123 -0.00096 3.13847 D47 0.00447 -0.00004 -0.00005 -0.00189 -0.00195 0.00252 D48 0.00710 -0.00008 -0.00044 -0.00082 -0.00125 0.00585 D49 -3.13934 -0.00001 0.00005 0.00016 0.00021 -3.13913 D50 -3.14110 -0.00005 -0.00012 -0.00016 -0.00027 -3.14137 D51 -0.00435 0.00002 0.00037 0.00081 0.00119 -0.00316 D52 3.11182 0.00025 0.00132 0.01113 0.01244 3.12426 D53 -0.04297 0.00032 0.00260 0.01487 0.01749 -0.02548 D54 -0.01750 0.00021 0.00025 0.00649 0.00673 -0.01077 D55 3.11089 0.00028 0.00154 0.01022 0.01178 3.12268 D56 -3.10487 -0.00028 -0.00174 -0.01210 -0.01383 -3.11871 D57 0.05452 -0.00032 -0.00179 -0.01431 -0.01610 0.03842 D58 0.02470 -0.00025 -0.00069 -0.00756 -0.00824 0.01646 D59 -3.09909 -0.00029 -0.00074 -0.00977 -0.01051 -3.10960 D60 -0.00141 -0.00004 0.00020 -0.00097 -0.00078 -0.00219 D61 3.13976 -0.00004 0.00041 -0.00113 -0.00073 3.13903 D62 -3.12954 -0.00012 -0.00114 -0.00488 -0.00600 -3.13554 D63 0.01163 -0.00012 -0.00093 -0.00504 -0.00595 0.00568 D64 0.01343 -0.00011 -0.00021 -0.00358 -0.00378 0.00965 D65 -3.14156 0.00001 0.00035 0.00054 0.00089 -3.14067 D66 -3.12774 -0.00010 -0.00042 -0.00342 -0.00383 -3.13157 D67 0.00046 0.00002 0.00014 0.00070 0.00084 0.00130 D68 -0.00629 0.00007 -0.00023 0.00252 0.00229 -0.00401 D69 3.12015 0.00015 0.00054 0.00502 0.00556 3.12571 D70 -3.13450 -0.00005 -0.00079 -0.00160 -0.00238 -3.13688 D71 -0.00806 0.00003 -0.00001 0.00091 0.00089 -0.00716 D72 -0.01292 0.00011 0.00068 0.00310 0.00377 -0.00915 D73 3.11091 0.00016 0.00074 0.00531 0.00605 3.11695 D74 -3.13941 0.00003 -0.00009 0.00060 0.00051 -3.13890 D75 -0.01558 0.00008 -0.00003 0.00281 0.00278 -0.01280 Item Value Threshold Converged? Maximum Force 0.005497 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.147013 0.001800 NO RMS Displacement 0.037501 0.001200 NO Predicted change in Energy=-2.737101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110423 0.068134 -0.093922 2 6 0 0.075268 0.113051 1.459898 3 6 0 1.422620 0.051145 2.146427 4 6 0 2.194830 1.196134 2.347466 5 6 0 3.432250 1.114064 2.976726 6 6 0 3.916525 -0.113539 3.413746 7 6 0 3.152333 -1.259815 3.223264 8 6 0 1.914818 -1.175118 2.597837 9 1 0 1.324449 -2.073394 2.455379 10 1 0 3.517510 -2.220541 3.566593 11 1 0 4.880830 -0.176587 3.903909 12 1 0 4.019407 2.013036 3.123571 13 1 0 1.825830 2.158179 2.015505 14 8 0 -0.634384 1.327202 1.749476 15 1 0 -0.640048 1.470339 2.702250 16 1 0 -0.522857 -0.744008 1.789854 17 6 0 0.759971 -1.181156 -0.641541 18 6 0 2.062555 -1.169185 -1.136697 19 6 0 2.642922 -2.338646 -1.615923 20 6 0 1.931907 -3.533206 -1.604299 21 6 0 0.628032 -3.551282 -1.119873 22 6 0 0.046757 -2.380824 -0.647440 23 1 0 -0.978918 -2.399364 -0.292685 24 1 0 0.059779 -4.474098 -1.119987 25 1 0 2.387024 -4.443006 -1.977562 26 1 0 3.655916 -2.315462 -2.000581 27 1 0 2.613784 -0.238661 -1.150920 28 8 0 0.750872 1.218226 -0.617904 29 1 0 0.364363 1.982802 -0.173140 30 1 0 -0.944923 0.072296 -0.396865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554866 0.000000 3 C 2.596404 1.513444 0.000000 4 C 3.402575 2.540353 1.395609 0.000000 5 C 4.642993 3.817345 2.420290 1.390651 0.000000 6 C 5.179107 4.315567 2.802281 2.411727 1.390150 7 C 4.692588 3.802966 2.422828 2.777682 2.403006 8 C 3.470891 2.517584 1.396335 2.400818 2.772456 9 H 3.543859 2.707762 2.149129 3.385117 3.856749 10 H 5.499604 4.661850 3.400881 3.861272 3.387448 11 H 6.228910 5.399121 3.885848 3.394329 2.150310 12 H 5.423565 4.683373 3.398106 2.144469 1.083728 13 H 3.429372 2.748766 2.149258 1.082539 2.143527 14 O 2.353318 1.435836 2.452990 2.894690 4.253127 15 H 3.216825 1.974170 2.564693 2.870121 4.097057 16 H 2.146911 1.095981 2.131735 3.385396 4.528130 17 C 1.510803 2.561218 3.119365 4.079766 5.049848 18 C 2.535579 3.512228 3.560565 4.213268 4.899952 19 C 3.810857 4.697270 4.621204 5.329532 5.799713 20 C 4.309141 5.111908 5.212955 6.168650 6.695815 21 C 3.797456 4.515319 4.927228 6.084017 6.812578 22 C 2.511540 3.265134 3.951351 5.135982 6.067156 23 H 2.704573 3.239612 4.209709 5.474549 6.518560 24 H 4.656957 5.262888 5.744966 6.980918 7.706113 25 H 5.392717 6.157759 6.175334 7.109339 7.517878 26 H 4.678397 5.540183 5.271253 5.776814 6.048574 27 H 2.734627 3.658433 3.517862 3.804322 4.420091 28 O 1.416843 2.448492 3.074874 3.298322 4.485756 29 H 1.933058 2.499271 3.198687 3.212929 4.481996 30 H 1.097973 2.118966 3.474772 4.318844 5.623703 6 7 8 9 10 6 C 0.000000 7 C 1.390763 0.000000 8 C 2.408212 1.389163 0.000000 9 H 3.387972 2.143062 1.084310 0.000000 10 H 2.149891 1.083616 2.144766 2.462919 0.000000 11 H 1.083568 2.150433 3.391182 4.282985 2.479953 12 H 2.148745 3.387227 3.856166 4.940464 4.286180 13 H 3.389216 3.860178 3.384951 4.283816 4.943768 14 O 5.055324 4.817046 3.671479 3.987402 5.755573 15 H 4.876192 4.701845 3.679224 4.059339 5.626275 16 H 4.768923 3.978409 2.604026 2.371229 4.654194 17 C 5.248713 4.546020 3.439081 3.271947 5.137386 18 C 5.025746 4.495007 3.737459 3.776957 5.034201 19 C 5.645417 4.984086 4.431671 4.287684 5.257122 20 C 6.388553 5.473857 4.818591 4.356724 5.565551 21 C 6.571603 5.521391 4.596014 3.930850 5.664179 22 C 6.050530 5.087594 3.933853 3.369643 5.461675 23 H 6.551945 5.543257 4.269380 3.600501 5.928227 24 H 7.378598 6.225700 5.305343 4.488432 6.244875 25 H 7.081656 6.145485 5.642370 5.137615 6.079063 26 H 5.850753 5.353180 5.047499 5.034869 5.569703 27 H 4.748574 4.523966 3.926663 4.246648 5.196104 28 O 5.296146 5.163552 4.174189 4.539694 6.081893 29 H 5.466100 5.461034 4.478245 4.927839 6.449498 30 H 6.179722 5.627375 4.324627 4.229577 6.393701 11 12 13 14 15 11 H 0.000000 12 H 2.478997 0.000000 13 H 4.283717 2.461840 0.000000 14 O 6.109055 4.900640 2.610354 0.000000 15 H 5.885273 4.709835 2.650527 0.963483 0.000000 16 H 5.830182 5.478344 3.740312 2.074603 2.397818 17 C 6.217053 5.916321 4.398534 3.735378 4.491260 18 C 5.859661 5.666188 4.589528 4.672839 5.385969 19 C 6.336504 6.579868 5.837495 5.958615 6.628189 20 C 7.092489 7.580977 6.745821 6.438729 7.084969 21 C 7.396840 7.776238 6.622935 5.798834 6.436873 22 C 6.995834 7.022000 5.555081 4.467507 5.150106 23 H 7.542465 7.491550 5.827997 4.263382 4.905005 24 H 8.182339 8.704559 7.545684 6.509283 7.101802 25 H 7.681998 8.388486 7.735319 7.504333 8.125974 26 H 6.398296 6.717511 6.284235 6.763032 7.409737 27 H 5.540275 5.031619 4.048698 4.627615 5.324943 28 O 6.280832 5.031271 2.995645 2.745050 3.608552 29 H 6.456296 4.922252 2.637576 2.263572 3.088580 30 H 7.245550 6.387841 4.224631 2.505595 3.413501 16 17 18 19 20 16 H 0.000000 17 C 2.783600 0.000000 18 C 3.928082 1.393573 0.000000 19 C 4.915725 2.415514 1.390728 0.000000 20 C 5.032471 2.798656 2.413362 1.390199 0.000000 21 C 4.203790 2.421509 2.780742 2.403401 1.391073 22 C 2.990657 1.395677 2.402266 2.771247 2.407769 23 H 2.699105 2.151620 3.387662 3.856471 3.388042 24 H 4.766573 3.400390 3.864433 3.388029 2.150511 25 H 6.028550 3.882256 3.395620 2.150487 1.083601 26 H 5.856535 3.394132 2.144538 1.083815 2.147591 27 H 4.329208 2.141118 1.081633 2.151050 3.394781 28 O 3.357089 2.399515 2.772975 4.150570 4.994389 29 H 3.475053 3.222815 3.707738 5.093954 5.910309 30 H 2.371968 2.130181 3.336697 4.491255 4.767986 21 22 23 24 25 21 C 0.000000 22 C 1.389621 0.000000 23 H 2.143232 1.085451 0.000000 24 H 1.083744 2.145989 2.463299 0.000000 25 H 2.150547 3.390968 4.283088 2.480417 0.000000 26 H 3.386884 3.855034 4.940205 4.285716 2.477309 27 H 3.862336 3.381121 4.279335 4.945991 4.290836 28 O 4.797423 3.667398 4.023046 5.756062 6.047743 29 H 5.620668 4.400803 4.584984 6.533058 6.974102 30 H 4.015874 2.657821 2.474088 4.711903 5.829959 26 27 28 29 30 26 H 0.000000 27 H 2.474078 0.000000 28 O 4.778914 2.424266 0.000000 29 H 5.713924 3.309206 0.965288 0.000000 30 H 5.425956 3.650984 2.058575 2.326868 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.536036 1.693142 0.141495 2 6 0 -0.680092 1.397783 -0.781221 3 6 0 -1.467777 0.149880 -0.445357 4 6 0 -2.477652 0.159014 0.517863 5 6 0 -3.185006 -1.001338 0.813063 6 6 0 -2.893126 -2.188084 0.150525 7 6 0 -1.892374 -2.206627 -0.815069 8 6 0 -1.189523 -1.045546 -1.111151 9 1 0 -0.412398 -1.068271 -1.866989 10 1 0 -1.661927 -3.124824 -1.342357 11 1 0 -3.444740 -3.091760 0.381200 12 1 0 -3.965222 -0.976673 1.564809 13 1 0 -2.716806 1.078421 1.036887 14 8 0 -1.474148 2.590606 -0.690263 15 1 0 -2.292545 2.463716 -1.182629 16 1 0 -0.289854 1.298859 -1.800585 17 6 0 1.563105 0.585179 0.150219 18 6 0 1.651319 -0.319615 1.206444 19 6 0 2.593107 -1.342545 1.178656 20 6 0 3.455396 -1.476086 0.096401 21 6 0 3.379387 -0.571391 -0.957561 22 6 0 2.442434 0.454353 -0.925689 23 1 0 2.405498 1.169433 -1.741471 24 1 0 4.056693 -0.657604 -1.799181 25 1 0 4.187621 -2.274627 0.077136 26 1 0 2.653082 -2.038273 2.007522 27 1 0 0.984181 -0.212367 2.051048 28 8 0 0.110551 1.971477 1.463968 29 1 0 -0.604886 2.616293 1.399590 30 1 0 0.998673 2.592294 -0.286334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702963 0.4262755 0.3374965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.6788660604 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000047 -0.000445 -0.002549 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568428667 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0041 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 -0.001372294 0.000425942 0.001475181 2 6 -0.000071983 -0.000217284 -0.000257068 3 6 0.000101235 -0.000035649 0.000290732 4 6 -0.000008493 0.000569112 -0.000176441 5 6 0.000229108 0.000516453 -0.000025998 6 6 0.000436001 -0.000214413 0.000213236 7 6 0.000421893 -0.000255543 0.000210546 8 6 -0.000745048 -0.000174485 -0.000153091 9 1 0.000007771 0.000043569 -0.000047573 10 1 0.000000477 -0.000000727 -0.000036020 11 1 -0.000015467 0.000045215 0.000050747 12 1 0.000068404 -0.000014387 0.000055116 13 1 0.000065276 -0.000225734 -0.000214900 14 8 -0.000317829 -0.000096411 -0.001110879 15 1 0.000685405 -0.000178818 0.000356794 16 1 0.000072960 -0.000288537 -0.000514843 17 6 0.000008744 0.000577559 0.000185471 18 6 0.000058742 0.000755671 0.000404601 19 6 0.000442343 -0.000185780 -0.000145362 20 6 0.000254542 -0.000475547 -0.000176040 21 6 -0.000137604 -0.000401787 0.000081731 22 6 -0.000577044 0.000181048 -0.000128836 23 1 0.000042438 0.000019654 0.000130099 24 1 -0.000022725 -0.000003246 0.000010740 25 1 -0.000034323 -0.000018297 -0.000093160 26 1 -0.000003510 0.000041574 0.000001381 27 1 -0.000151247 0.000019206 0.000088439 28 8 0.001529090 -0.000138207 -0.000221637 29 1 -0.000671148 0.000025546 0.000187593 30 1 -0.000295714 -0.000295698 -0.000440560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529090 RMS 0.000399005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396655 RMS 0.000276560 Search for a local minimum. Step number 7 out of a maximum of 166 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 5 6 7 DE= -2.99D-04 DEPred=-2.74D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.1833D+00 4.2131D-01 Trust test= 1.09D+00 RLast= 1.40D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00362 0.00475 0.00483 0.00639 0.01502 Eigenvalues --- 0.01896 0.01912 0.02641 0.02823 0.02832 Eigenvalues --- 0.02834 0.02838 0.02849 0.02850 0.02852 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02872 0.04629 0.04893 Eigenvalues --- 0.05464 0.06362 0.08298 0.08505 0.15734 Eigenvalues --- 0.15983 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16013 0.16020 Eigenvalues --- 0.17231 0.18101 0.20222 0.20920 0.21665 Eigenvalues --- 0.21999 0.22000 0.22012 0.22314 0.23532 Eigenvalues --- 0.23759 0.25132 0.25727 0.28818 0.31289 Eigenvalues --- 0.31564 0.31932 0.32608 0.33085 0.33240 Eigenvalues --- 0.33250 0.33264 0.33274 0.33289 0.33304 Eigenvalues --- 0.33337 0.33407 0.33491 0.43606 0.44765 Eigenvalues --- 0.50388 0.50404 0.50535 0.50641 0.52347 Eigenvalues --- 0.56180 0.56453 0.56495 0.56773 0.56848 Eigenvalues --- 0.56888 0.57004 0.59510 0.60039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.71769355D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.58502 -0.58502 Iteration 1 RMS(Cart)= 0.04068403 RMS(Int)= 0.00045359 Iteration 2 RMS(Cart)= 0.00075695 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93827 -0.00140 -0.00795 0.00216 -0.00579 2.93249 R2 2.85500 -0.00060 -0.00064 -0.00113 -0.00177 2.85324 R3 2.67744 0.00031 0.00438 -0.00147 0.00290 2.68035 R4 2.07487 0.00040 -0.00394 0.00356 -0.00038 2.07449 R5 2.86000 0.00056 -0.00109 0.00391 0.00282 2.86281 R6 2.71334 -0.00057 0.00366 -0.00295 0.00070 2.71404 R7 2.07110 0.00003 -0.00194 0.00125 -0.00069 2.07042 R8 2.63732 0.00057 -0.00221 0.00280 0.00059 2.63791 R9 2.63869 0.00008 -0.00150 0.00123 -0.00027 2.63843 R10 2.62795 0.00050 -0.00164 0.00207 0.00043 2.62838 R11 2.04570 -0.00016 -0.00018 -0.00048 -0.00066 2.04504 R12 2.62700 0.00052 0.00004 0.00120 0.00124 2.62824 R13 2.04795 0.00003 -0.00108 0.00089 -0.00019 2.04776 R14 2.62816 0.00040 -0.00089 0.00143 0.00054 2.62870 R15 2.04765 0.00001 -0.00103 0.00077 -0.00026 2.04738 R16 2.62514 0.00073 -0.00049 0.00192 0.00143 2.62656 R17 2.04774 -0.00001 -0.00114 0.00076 -0.00037 2.04736 R18 2.04905 -0.00003 -0.00037 0.00026 -0.00011 2.04894 R19 1.82072 0.00032 -0.00137 0.00128 -0.00009 1.82063 R20 2.63347 -0.00002 -0.00103 0.00088 -0.00015 2.63332 R21 2.63745 0.00031 -0.00100 0.00142 0.00042 2.63787 R22 2.62809 0.00066 -0.00088 0.00204 0.00116 2.62925 R23 2.04399 -0.00006 -0.00038 0.00007 -0.00031 2.04368 R24 2.62709 0.00053 -0.00105 0.00180 0.00074 2.62784 R25 2.04811 -0.00000 -0.00114 0.00079 -0.00035 2.04776 R26 2.62875 0.00052 -0.00079 0.00168 0.00089 2.62963 R27 2.04771 0.00003 -0.00103 0.00085 -0.00018 2.04753 R28 2.62600 0.00053 -0.00124 0.00190 0.00066 2.62666 R29 2.04798 0.00002 -0.00117 0.00086 -0.00031 2.04767 R30 2.05120 0.00000 -0.00069 0.00056 -0.00013 2.05108 R31 1.82413 0.00037 0.00014 0.00034 0.00047 1.82460 A1 1.97777 -0.00028 0.00121 -0.00256 -0.00137 1.97640 A2 1.93515 -0.00034 -0.00298 -0.00232 -0.00532 1.92983 A3 1.82749 0.00064 -0.00526 0.01270 0.00745 1.83494 A4 1.92072 0.00001 0.00260 -0.00722 -0.00465 1.91607 A5 1.89270 -0.00014 0.00060 0.00017 0.00076 1.89346 A6 1.90642 0.00015 0.00373 0.00036 0.00409 1.91051 A7 2.01751 -0.00008 -0.00758 0.00511 -0.00248 2.01503 A8 1.81022 -0.00035 0.00015 -0.00403 -0.00388 1.80634 A9 1.86566 0.00001 0.00382 -0.00056 0.00323 1.86889 A10 1.96395 0.00004 0.00447 -0.00503 -0.00058 1.96337 A11 1.89367 0.00012 -0.00347 0.00437 0.00089 1.89456 A12 1.90797 0.00027 0.00334 -0.00016 0.00318 1.91114 A13 2.12278 0.00002 -0.00200 0.00225 0.00025 2.12303 A14 2.09022 -0.00007 0.00002 -0.00081 -0.00079 2.08943 A15 2.07018 0.00005 0.00198 -0.00142 0.00055 2.07073 A16 2.10495 0.00006 -0.00157 0.00135 -0.00022 2.10472 A17 2.09016 -0.00015 -0.00014 -0.00068 -0.00083 2.08933 A18 2.08807 0.00009 0.00172 -0.00065 0.00106 2.08913 A19 2.09942 -0.00009 0.00069 -0.00067 0.00002 2.09943 A20 2.08800 0.00013 -0.00077 0.00123 0.00045 2.08846 A21 2.09577 -0.00004 0.00009 -0.00056 -0.00047 2.09529 A22 2.08675 -0.00003 0.00027 -0.00029 -0.00002 2.08672 A23 2.09857 -0.00002 -0.00018 -0.00010 -0.00028 2.09829 A24 2.09786 0.00005 -0.00009 0.00039 0.00030 2.09816 A25 2.09544 0.00007 -0.00102 0.00084 -0.00018 2.09526 A26 2.09690 -0.00002 0.00057 -0.00047 0.00010 2.09700 A27 2.09083 -0.00005 0.00046 -0.00037 0.00009 2.09092 A28 2.10959 -0.00006 -0.00032 0.00020 -0.00012 2.10948 A29 2.08649 -0.00001 0.00081 -0.00053 0.00028 2.08677 A30 2.08710 0.00007 -0.00049 0.00032 -0.00017 2.08693 A31 1.90495 -0.00101 0.00470 -0.00798 -0.00329 1.90166 A32 2.12181 -0.00044 0.00008 -0.00116 -0.00108 2.12073 A33 2.08587 0.00023 0.00022 0.00057 0.00079 2.08666 A34 2.07548 0.00022 -0.00027 0.00057 0.00030 2.07578 A35 2.10050 -0.00006 -0.00000 -0.00020 -0.00021 2.10029 A36 2.08107 -0.00014 0.00423 -0.00260 0.00163 2.08269 A37 2.10159 0.00019 -0.00420 0.00280 -0.00140 2.10019 A38 2.10162 -0.00000 0.00016 0.00006 0.00022 2.10185 A39 2.08789 -0.00004 -0.00055 0.00000 -0.00055 2.08734 A40 2.09368 0.00004 0.00039 -0.00007 0.00032 2.09400 A41 2.08687 -0.00009 -0.00006 -0.00027 -0.00033 2.08654 A42 2.09874 0.00007 0.00003 0.00029 0.00031 2.09905 A43 2.09754 0.00003 0.00006 -0.00003 0.00003 2.09757 A44 2.09385 0.00000 -0.00025 0.00024 -0.00001 2.09383 A45 2.09729 0.00002 0.00025 -0.00010 0.00015 2.09743 A46 2.09199 -0.00002 0.00002 -0.00015 -0.00013 2.09186 A47 2.10793 -0.00007 0.00051 -0.00042 0.00009 2.10802 A48 2.08998 -0.00001 0.00012 -0.00014 -0.00002 2.08996 A49 2.08517 0.00009 -0.00061 0.00059 -0.00003 2.08514 A50 1.86665 -0.00088 0.00275 -0.00751 -0.00476 1.86188 D1 1.03453 -0.00008 -0.01605 0.02021 0.00415 1.03868 D2 -3.09046 -0.00033 -0.01493 0.01399 -0.00094 -3.09140 D3 -1.07514 -0.00018 -0.00955 0.01176 0.00221 -1.07293 D4 -1.13542 0.00039 -0.01809 0.03353 0.01543 -1.11999 D5 1.02277 0.00013 -0.01697 0.02732 0.01035 1.03312 D6 3.03810 0.00028 -0.01159 0.02508 0.01350 3.05159 D7 3.09385 0.00001 -0.01799 0.02704 0.00903 3.10288 D8 -1.03115 -0.00025 -0.01687 0.02082 0.00395 -1.02720 D9 0.98417 -0.00009 -0.01149 0.01859 0.00710 0.99127 D10 -1.78815 0.00053 0.00453 0.02816 0.03269 -1.75546 D11 1.34684 0.00051 0.00789 0.02555 0.03343 1.38027 D12 0.38962 -0.00011 0.00353 0.01759 0.02112 0.41073 D13 -2.75858 -0.00014 0.00688 0.01497 0.02186 -2.73672 D14 2.47400 -0.00001 0.00993 0.01387 0.02381 2.49780 D15 -0.67420 -0.00003 0.01328 0.01126 0.02455 -0.64965 D16 -0.84042 -0.00062 -0.02384 -0.01271 -0.03653 -0.87695 D17 -3.04247 -0.00002 -0.02517 -0.00236 -0.02753 -3.07000 D18 1.16472 0.00005 -0.02968 0.00155 -0.02815 1.13657 D19 1.47770 -0.00043 -0.01117 -0.03912 -0.05031 1.42739 D20 -1.66711 -0.00035 -0.01371 -0.03415 -0.04789 -1.71500 D21 -0.59756 0.00007 -0.00926 -0.03361 -0.04288 -0.64044 D22 2.54082 0.00015 -0.01181 -0.02865 -0.04046 2.50036 D23 -2.71103 -0.00038 -0.01394 -0.03319 -0.04712 -2.75814 D24 0.42735 -0.00030 -0.01649 -0.02823 -0.04470 0.38265 D25 -3.06245 0.00036 0.00490 0.01263 0.01752 -3.04493 D26 -0.86965 0.00004 -0.00170 0.01318 0.01147 -0.85818 D27 1.23562 0.00041 -0.00091 0.01531 0.01441 1.25003 D28 -3.13763 0.00002 -0.00621 0.00444 -0.00177 -3.13940 D29 0.00952 -0.00008 -0.00781 0.00117 -0.00663 0.00290 D30 0.00714 -0.00006 -0.00369 -0.00047 -0.00416 0.00298 D31 -3.12889 -0.00016 -0.00529 -0.00373 -0.00902 -3.13791 D32 3.13435 -0.00003 0.00563 -0.00435 0.00129 3.13564 D33 -0.00386 -0.00001 0.00478 -0.00340 0.00139 -0.00247 D34 -0.01036 0.00005 0.00316 0.00047 0.00364 -0.00673 D35 3.13462 0.00006 0.00231 0.00142 0.00373 3.13835 D36 0.00058 0.00001 0.00178 -0.00035 0.00143 0.00200 D37 3.14021 0.00000 0.00168 -0.00065 0.00103 3.14124 D38 3.13661 0.00011 0.00337 0.00291 0.00628 -3.14029 D39 -0.00694 0.00010 0.00327 0.00261 0.00588 -0.00106 D40 -0.00523 0.00004 0.00074 0.00117 0.00191 -0.00332 D41 3.14153 0.00002 0.00004 0.00071 0.00075 -3.14091 D42 3.13833 0.00005 0.00084 0.00147 0.00231 3.14064 D43 0.00191 0.00003 0.00014 0.00101 0.00115 0.00306 D44 0.00205 -0.00004 -0.00127 -0.00117 -0.00243 -0.00039 D45 -3.13390 -0.00004 -0.00184 -0.00098 -0.00281 -3.13672 D46 3.13847 -0.00003 -0.00056 -0.00071 -0.00127 3.13720 D47 0.00252 -0.00003 -0.00114 -0.00052 -0.00166 0.00087 D48 0.00585 0.00000 -0.00073 0.00036 -0.00037 0.00548 D49 -3.13913 -0.00001 0.00013 -0.00059 -0.00046 -3.13959 D50 -3.14137 -0.00000 -0.00016 0.00017 0.00001 -3.14136 D51 -0.00316 -0.00001 0.00070 -0.00078 -0.00008 -0.00325 D52 3.12426 0.00002 0.00728 -0.00282 0.00445 3.12871 D53 -0.02548 0.00000 0.01023 -0.00397 0.00627 -0.01921 D54 -0.01077 0.00004 0.00394 -0.00023 0.00371 -0.00705 D55 3.12268 0.00003 0.00689 -0.00138 0.00553 3.12821 D56 -3.11871 0.00000 -0.00809 0.00381 -0.00428 -3.12299 D57 0.03842 -0.00006 -0.00942 0.00211 -0.00731 0.03111 D58 0.01646 -0.00003 -0.00482 0.00126 -0.00356 0.01290 D59 -3.10960 -0.00008 -0.00615 -0.00044 -0.00659 -3.11619 D60 -0.00219 -0.00001 -0.00045 -0.00023 -0.00068 -0.00287 D61 3.13903 -0.00004 -0.00043 -0.00072 -0.00115 3.13788 D62 -3.13554 0.00000 -0.00351 0.00097 -0.00253 -3.13807 D63 0.00568 -0.00002 -0.00348 0.00047 -0.00300 0.00268 D64 0.00965 -0.00004 -0.00221 -0.00035 -0.00256 0.00709 D65 -3.14067 -0.00004 0.00052 -0.00155 -0.00103 3.14148 D66 -3.13157 -0.00002 -0.00224 0.00014 -0.00209 -3.13366 D67 0.00130 -0.00002 0.00049 -0.00106 -0.00056 0.00074 D68 -0.00401 0.00006 0.00134 0.00138 0.00271 -0.00129 D69 3.12571 0.00003 0.00325 -0.00015 0.00310 3.12881 D70 -3.13688 0.00006 -0.00139 0.00258 0.00119 -3.13570 D71 -0.00716 0.00004 0.00052 0.00105 0.00157 -0.00559 D72 -0.00915 -0.00002 0.00221 -0.00184 0.00036 -0.00878 D73 3.11695 0.00003 0.00354 -0.00015 0.00339 3.12034 D74 -3.13890 0.00000 0.00030 -0.00032 -0.00002 -3.13893 D75 -0.01280 0.00006 0.00163 0.00137 0.00300 -0.00980 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.170646 0.001800 NO RMS Displacement 0.040710 0.001200 NO Predicted change in Energy=-8.764619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099815 0.061025 -0.079659 2 6 0 0.069925 0.096700 1.471448 3 6 0 1.423312 0.043772 2.150100 4 6 0 2.212252 1.185506 2.300465 5 6 0 3.452858 1.111434 2.924926 6 6 0 3.924379 -0.105265 3.406228 7 6 0 3.145038 -1.248529 3.262717 8 6 0 1.903684 -1.171285 2.642277 9 1 0 1.301824 -2.066895 2.536203 10 1 0 3.501044 -2.200423 3.638154 11 1 0 4.890633 -0.161634 3.893051 12 1 0 4.052987 2.007175 3.033269 13 1 0 1.855219 2.136958 1.928445 14 8 0 -0.645051 1.307172 1.765152 15 1 0 -0.634704 1.453599 2.717340 16 1 0 -0.519644 -0.765635 1.801847 17 6 0 0.754293 -1.181360 -0.634493 18 6 0 2.068537 -1.167331 -1.097511 19 6 0 2.652638 -2.330208 -1.589824 20 6 0 1.933702 -3.520085 -1.622530 21 6 0 0.619153 -3.540403 -1.166525 22 6 0 0.034509 -2.376457 -0.681308 23 1 0 -0.997638 -2.396945 -0.346177 24 1 0 0.045755 -4.459287 -1.198409 25 1 0 2.391096 -4.424132 -2.006557 26 1 0 3.674329 -2.304846 -1.950041 27 1 0 2.627987 -0.242066 -1.075807 28 8 0 0.747017 1.214327 -0.592318 29 1 0 0.338991 1.975785 -0.161085 30 1 0 -0.954096 0.066044 -0.386819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551805 0.000000 3 C 2.593023 1.514934 0.000000 4 C 3.375180 2.542112 1.395920 0.000000 5 C 4.623180 3.819230 2.420602 1.390878 0.000000 6 C 5.177485 4.317520 2.802750 2.412506 1.390806 7 C 4.707418 3.804550 2.423282 2.778587 2.403806 8 C 3.490195 2.518193 1.396194 2.401357 2.773201 9 H 3.579889 2.707845 2.149128 3.385641 3.857438 10 H 5.523100 4.663042 3.401130 3.861983 3.388128 11 H 6.227675 5.400937 3.886178 3.394825 2.150619 12 H 5.394942 4.685508 3.398548 2.144865 1.083626 13 H 3.379856 2.749322 2.148745 1.082189 2.144091 14 O 2.347559 1.436208 2.454076 2.909560 4.263361 15 H 3.209670 1.972289 2.558282 2.889778 4.107108 16 H 2.146429 1.095617 2.133424 3.393940 4.534916 17 C 1.509868 2.556713 3.114883 4.042484 5.020819 18 C 2.533920 3.491672 3.525630 4.135546 4.825880 19 C 3.809921 4.683126 4.597179 5.261989 5.733081 20 C 4.309054 5.111507 5.214817 6.132705 6.666196 21 C 3.797535 4.526486 4.949039 6.073895 6.812448 22 C 2.511486 3.279042 3.975318 5.130411 6.070866 23 H 2.705004 3.265228 4.248470 5.490179 6.543375 24 H 4.657010 5.280695 5.778211 6.985665 7.722900 25 H 5.392544 6.158106 6.178719 7.074635 7.489283 26 H 4.676839 5.519578 5.233951 5.690960 5.956956 27 H 2.734197 3.625872 3.455347 3.689175 4.303282 28 O 1.418378 2.442678 3.057521 3.242829 4.438826 29 H 1.931358 2.503701 3.201562 3.192628 4.468415 30 H 1.097771 2.121960 3.476855 4.301215 5.610859 6 7 8 9 10 6 C 0.000000 7 C 1.391050 0.000000 8 C 2.408990 1.389918 0.000000 9 H 3.388618 2.143591 1.084252 0.000000 10 H 2.150044 1.083418 2.145333 2.463471 0.000000 11 H 1.083429 2.150759 3.392005 4.283760 2.480442 12 H 2.148964 3.387717 3.856811 4.941055 4.286538 13 H 3.390109 3.860756 3.384728 4.283457 4.944160 14 O 5.056461 4.810309 3.661713 3.971041 5.744689 15 H 4.867224 4.678182 3.652269 4.022044 5.595014 16 H 4.770688 3.974571 2.596804 2.355908 4.647210 17 C 5.247367 4.572572 3.472524 3.337256 5.180602 18 C 4.985559 4.491885 3.743422 3.821118 5.054293 19 C 5.615000 4.995962 4.451372 4.349497 5.297961 20 C 6.396265 5.522042 4.868916 4.450404 5.645606 21 C 6.605661 5.590256 4.665802 4.043199 5.760710 22 C 6.082545 5.148101 3.999058 3.471929 5.541263 23 H 6.599893 5.612908 4.341747 3.701969 6.012624 24 H 7.429934 6.310005 5.386439 4.609618 6.358760 25 H 7.092377 6.198236 5.694755 5.232566 6.167627 26 H 5.795714 5.344979 5.050696 5.080530 5.591856 27 H 4.667760 4.483648 3.900283 4.258559 5.178688 28 O 5.274972 5.165023 4.182300 4.567480 6.094430 29 H 5.469141 5.476542 4.495681 4.954359 6.470974 30 H 6.181915 5.643590 4.344342 4.264113 6.417597 11 12 13 14 15 11 H 0.000000 12 H 2.478832 0.000000 13 H 4.284500 2.463263 0.000000 14 O 6.109757 4.916267 2.639424 0.000000 15 H 5.875425 4.730825 2.699824 0.963436 0.000000 16 H 5.831727 5.487607 3.752472 2.076921 2.403407 17 C 6.216736 5.873723 4.334966 3.729510 4.484095 18 C 5.820770 5.574844 4.485560 4.656346 5.360026 19 C 6.306604 6.492061 5.741922 5.946524 6.608742 20 C 7.102413 7.531165 6.679651 6.436518 7.082988 21 C 7.433769 7.759196 6.583247 5.804475 6.449545 22 C 7.029377 7.011596 5.522383 4.473934 5.164105 23 H 7.592062 7.505048 5.819706 4.278143 4.933918 24 H 8.238060 8.705179 7.520760 6.520119 7.124489 25 H 7.695580 8.338072 7.669375 7.502787 8.125170 26 H 6.341489 6.600780 6.171017 6.745841 7.380930 27 H 5.460364 4.896347 3.909278 4.602604 5.282840 28 O 6.259501 4.970205 2.904068 2.739368 3.594474 29 H 6.459258 4.898842 2.586708 2.264016 3.083194 30 H 7.247757 6.366779 4.188243 2.503375 3.415131 16 17 18 19 20 16 H 0.000000 17 C 2.780556 0.000000 18 C 3.907213 1.393492 0.000000 19 C 4.900479 2.415828 1.391340 0.000000 20 C 5.033117 2.799439 2.414390 1.390592 0.000000 21 C 4.219885 2.422067 2.781537 2.403917 1.391543 22 C 3.011294 1.395900 2.402598 2.771667 2.408468 23 H 2.739281 2.151751 3.387902 3.856893 3.388698 24 H 4.792106 3.400711 3.865074 3.388513 2.150889 25 H 6.030004 3.882944 3.396639 2.150951 1.083506 26 H 5.833973 3.394039 2.144601 1.083629 2.147988 27 H 4.296812 2.141907 1.081468 2.150618 3.395048 28 O 3.355102 2.396069 2.770186 4.146099 4.988409 29 H 3.479330 3.219341 3.707749 5.092723 5.906227 30 H 2.381323 2.129777 3.341049 4.494193 4.767251 21 22 23 24 25 21 C 0.000000 22 C 1.389970 0.000000 23 H 2.143474 1.085384 0.000000 24 H 1.083582 2.146090 2.463376 0.000000 25 H 2.150909 3.391572 4.283674 2.480920 0.000000 26 H 3.387417 3.855269 4.940458 4.286387 2.478155 27 H 3.862988 3.381920 4.280306 4.946505 4.290931 28 O 4.790984 3.661873 4.018170 5.748827 6.041133 29 H 5.614066 4.393785 4.576199 6.524736 6.969637 30 H 4.011174 2.651391 2.463709 4.704998 5.828854 26 27 28 29 30 26 H 0.000000 27 H 2.472687 0.000000 28 O 4.774636 2.427528 0.000000 29 H 5.713899 3.315883 0.965539 0.000000 30 H 5.430203 3.660732 2.062661 2.317356 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.545772 1.688425 0.145268 2 6 0 -0.666009 1.405006 -0.781748 3 6 0 -1.464305 0.161502 -0.447911 4 6 0 -2.437079 0.162649 0.553239 5 6 0 -3.155491 -0.992424 0.843467 6 6 0 -2.910648 -2.166373 0.139026 7 6 0 -1.944425 -2.177433 -0.861629 8 6 0 -1.230832 -1.020795 -1.152911 9 1 0 -0.480772 -1.037646 -1.935680 10 1 0 -1.749097 -3.085456 -1.419426 11 1 0 -3.471327 -3.065345 0.365542 12 1 0 -3.906991 -0.974609 1.623965 13 1 0 -2.634550 1.070508 1.108154 14 8 0 -1.450376 2.604144 -0.684120 15 1 0 -2.274737 2.479082 -1.166819 16 1 0 -0.275422 1.305400 -1.800520 17 6 0 1.564348 0.573902 0.151825 18 6 0 1.616398 -0.359068 1.185594 19 6 0 2.555375 -1.385450 1.159311 20 6 0 3.450110 -1.494459 0.100390 21 6 0 3.407279 -0.563384 -0.932884 22 6 0 2.473266 0.465541 -0.902055 23 1 0 2.460017 1.198826 -1.702165 24 1 0 4.107467 -0.631781 -1.757025 25 1 0 4.180343 -2.294727 0.082612 26 1 0 2.587456 -2.102370 1.971252 27 1 0 0.923428 -0.273827 2.011487 28 8 0 0.109964 1.948273 1.469785 29 1 0 -0.583143 2.617562 1.407170 30 1 0 1.018087 2.589217 -0.267763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7705293 0.4263386 0.3381513 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.0132647914 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.23D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999981 -0.005004 0.000434 0.003635 Ang= -0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568523156 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0041 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 0.000645348 0.000100514 0.000644979 2 6 0.000519451 0.000437156 -0.000196081 3 6 -0.000629650 -0.000437339 0.000024751 4 6 0.000223754 0.000379869 -0.000032428 5 6 -0.000037462 0.000148441 -0.000067687 6 6 -0.000087669 -0.000229741 -0.000063846 7 6 0.000249840 0.000151299 0.000045536 8 6 -0.000279223 0.000069566 0.000164738 9 1 -0.000084286 -0.000006795 -0.000042430 10 1 0.000035587 -0.000107480 0.000032288 11 1 0.000069188 0.000005904 0.000067855 12 1 0.000078646 0.000057536 0.000014903 13 1 0.000025076 -0.000063017 0.000107102 14 8 -0.000381425 -0.000290547 -0.000073134 15 1 0.000488947 0.000140477 0.000433365 16 1 -0.000169649 -0.000273411 -0.000242439 17 6 -0.000223909 -0.000163336 -0.000188141 18 6 0.000408311 -0.000111337 0.000144047 19 6 -0.000010826 -0.000010566 0.000046638 20 6 -0.000070726 -0.000069243 0.000075044 21 6 0.000222081 -0.000122531 0.000064850 22 6 -0.000160864 0.000094576 -0.000037657 23 1 -0.000056764 0.000091842 -0.000029329 24 1 -0.000066434 -0.000094080 -0.000017838 25 1 0.000005746 -0.000053568 -0.000108480 26 1 0.000117141 -0.000005768 -0.000024010 27 1 -0.000262860 0.000170859 -0.000077678 28 8 -0.000065329 0.000109271 -0.000460326 29 1 -0.000268397 0.000078051 0.000012250 30 1 -0.000233646 0.000003398 -0.000216841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645348 RMS 0.000219087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540837 RMS 0.000159728 Search for a local minimum. Step number 8 out of a maximum of 166 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 5 6 7 8 DE= -9.45D-05 DEPred=-8.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.1833D+00 4.4382D-01 Trust test= 1.08D+00 RLast= 1.48D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00283 0.00428 0.00527 0.00643 0.01365 Eigenvalues --- 0.01908 0.01912 0.02790 0.02825 0.02833 Eigenvalues --- 0.02835 0.02842 0.02849 0.02852 0.02853 Eigenvalues --- 0.02858 0.02861 0.02862 0.02864 0.02864 Eigenvalues --- 0.02865 0.02867 0.02898 0.04670 0.05236 Eigenvalues --- 0.05509 0.06692 0.08284 0.08514 0.15941 Eigenvalues --- 0.15985 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16017 0.16038 Eigenvalues --- 0.17083 0.18446 0.20119 0.20921 0.21931 Eigenvalues --- 0.21998 0.22002 0.22037 0.22767 0.23545 Eigenvalues --- 0.23747 0.25067 0.26044 0.30298 0.31422 Eigenvalues --- 0.31868 0.32011 0.32667 0.33013 0.33239 Eigenvalues --- 0.33252 0.33264 0.33276 0.33288 0.33306 Eigenvalues --- 0.33339 0.33451 0.33579 0.43495 0.44450 Eigenvalues --- 0.50384 0.50424 0.50552 0.50725 0.51583 Eigenvalues --- 0.56204 0.56466 0.56506 0.56768 0.56803 Eigenvalues --- 0.56864 0.56925 0.59641 0.59968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-7.55814841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19582 0.24777 -0.44358 Iteration 1 RMS(Cart)= 0.02437567 RMS(Int)= 0.00015426 Iteration 2 RMS(Cart)= 0.00026369 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93249 0.00017 -0.00716 0.00489 -0.00226 2.93022 R2 2.85324 0.00024 -0.00083 0.00111 0.00028 2.85351 R3 2.68035 0.00016 0.00389 -0.00222 0.00166 2.68201 R4 2.07449 0.00028 -0.00306 0.00289 -0.00018 2.07431 R5 2.86281 -0.00028 -0.00028 0.00035 0.00008 2.86289 R6 2.71404 -0.00011 0.00291 -0.00251 0.00040 2.71444 R7 2.07042 0.00023 -0.00161 0.00158 -0.00002 2.07039 R8 2.63791 0.00046 -0.00156 0.00190 0.00034 2.63824 R9 2.63843 -0.00005 -0.00119 0.00082 -0.00037 2.63806 R10 2.62838 0.00006 -0.00116 0.00110 -0.00007 2.62831 R11 2.04504 -0.00010 -0.00026 -0.00003 -0.00029 2.04475 R12 2.62824 0.00019 0.00028 0.00021 0.00048 2.62873 R13 2.04776 0.00009 -0.00086 0.00080 -0.00006 2.04770 R14 2.62870 -0.00006 -0.00057 0.00047 -0.00009 2.62861 R15 2.04738 0.00009 -0.00083 0.00077 -0.00006 2.04732 R16 2.62656 0.00023 -0.00009 0.00059 0.00049 2.62706 R17 2.04736 0.00012 -0.00094 0.00088 -0.00006 2.04731 R18 2.04894 0.00006 -0.00030 0.00027 -0.00003 2.04891 R19 1.82063 0.00045 -0.00105 0.00130 0.00024 1.82087 R20 2.63332 0.00011 -0.00081 0.00074 -0.00007 2.63325 R21 2.63787 0.00003 -0.00067 0.00061 -0.00007 2.63780 R22 2.62925 0.00012 -0.00044 0.00066 0.00022 2.62947 R23 2.04368 0.00001 -0.00035 0.00023 -0.00012 2.04356 R24 2.62784 0.00017 -0.00065 0.00089 0.00023 2.62807 R25 2.04776 0.00012 -0.00093 0.00088 -0.00005 2.04771 R26 2.62963 0.00005 -0.00043 0.00051 0.00008 2.62972 R27 2.04753 0.00009 -0.00082 0.00076 -0.00005 2.04748 R28 2.62666 0.00025 -0.00081 0.00109 0.00028 2.62695 R29 2.04767 0.00012 -0.00094 0.00090 -0.00004 2.04763 R30 2.05108 0.00004 -0.00055 0.00048 -0.00007 2.05101 R31 1.82460 0.00018 0.00020 0.00009 0.00028 1.82489 A1 1.97640 -0.00054 0.00065 -0.00169 -0.00104 1.97535 A2 1.92983 0.00050 -0.00330 0.00398 0.00068 1.93052 A3 1.83494 0.00014 -0.00253 0.00397 0.00145 1.83638 A4 1.91607 0.00017 0.00106 -0.00024 0.00082 1.91689 A5 1.89346 0.00006 0.00060 -0.00153 -0.00093 1.89253 A6 1.91051 -0.00034 0.00363 -0.00466 -0.00103 1.90947 A7 2.01503 0.00030 -0.00624 0.00618 -0.00006 2.01497 A8 1.80634 0.00048 -0.00065 0.00298 0.00233 1.80867 A9 1.86889 -0.00034 0.00353 -0.00444 -0.00093 1.86796 A10 1.96337 -0.00045 0.00327 -0.00361 -0.00036 1.96302 A11 1.89456 -0.00002 -0.00246 0.00103 -0.00143 1.89313 A12 1.91114 0.00005 0.00315 -0.00256 0.00059 1.91173 A13 2.12303 0.00022 -0.00147 0.00152 0.00005 2.12307 A14 2.08943 -0.00019 -0.00014 -0.00026 -0.00040 2.08903 A15 2.07073 -0.00003 0.00161 -0.00125 0.00035 2.07109 A16 2.10472 -0.00003 -0.00123 0.00098 -0.00026 2.10447 A17 2.08933 0.00004 -0.00027 0.00027 0.00000 2.08933 A18 2.08913 -0.00002 0.00151 -0.00125 0.00026 2.08939 A19 2.09943 -0.00004 0.00053 -0.00054 -0.00002 2.09941 A20 2.08846 0.00005 -0.00050 0.00067 0.00017 2.08863 A21 2.09529 -0.00001 -0.00003 -0.00013 -0.00015 2.09514 A22 2.08672 0.00007 0.00020 -0.00004 0.00016 2.08689 A23 2.09829 -0.00004 -0.00019 -0.00000 -0.00019 2.09810 A24 2.09816 -0.00003 -0.00001 0.00003 0.00002 2.09818 A25 2.09526 0.00001 -0.00081 0.00063 -0.00018 2.09508 A26 2.09700 0.00000 0.00045 -0.00031 0.00014 2.09714 A27 2.09092 -0.00001 0.00036 -0.00032 0.00004 2.09096 A28 2.10948 0.00001 -0.00026 0.00021 -0.00006 2.10942 A29 2.08677 -0.00008 0.00067 -0.00079 -0.00012 2.08665 A30 2.08693 0.00007 -0.00040 0.00058 0.00017 2.08711 A31 1.90166 -0.00035 0.00292 -0.00434 -0.00143 1.90024 A32 2.12073 -0.00008 -0.00015 -0.00029 -0.00044 2.12029 A33 2.08666 0.00004 0.00032 0.00007 0.00039 2.08705 A34 2.07578 0.00004 -0.00015 0.00020 0.00005 2.07582 A35 2.10029 0.00001 -0.00004 0.00006 0.00001 2.10030 A36 2.08269 -0.00027 0.00353 -0.00348 0.00005 2.08274 A37 2.10019 0.00026 -0.00346 0.00340 -0.00006 2.10013 A38 2.10185 -0.00003 0.00016 -0.00017 -0.00000 2.10184 A39 2.08734 0.00002 -0.00052 0.00038 -0.00015 2.08719 A40 2.09400 0.00001 0.00036 -0.00021 0.00015 2.09415 A41 2.08654 0.00001 -0.00011 0.00006 -0.00005 2.08648 A42 2.09905 -0.00000 0.00008 -0.00001 0.00007 2.09912 A43 2.09757 -0.00001 0.00005 -0.00006 -0.00001 2.09756 A44 2.09383 0.00001 -0.00019 0.00016 -0.00004 2.09379 A45 2.09743 -0.00000 0.00022 -0.00015 0.00006 2.09750 A46 2.09186 -0.00000 -0.00001 -0.00003 -0.00003 2.09183 A47 2.10802 -0.00004 0.00040 -0.00035 0.00005 2.10807 A48 2.08996 -0.00006 0.00009 -0.00041 -0.00032 2.08964 A49 2.08514 0.00010 -0.00047 0.00076 0.00029 2.08543 A50 1.86188 -0.00022 0.00115 -0.00224 -0.00109 1.86080 D1 1.03868 0.00000 -0.01136 -0.00177 -0.01314 1.02553 D2 -3.09140 -0.00004 -0.01151 -0.00043 -0.01193 -3.10333 D3 -1.07293 0.00009 -0.00681 -0.00379 -0.01059 -1.08352 D4 -1.11999 -0.00020 -0.01069 -0.00326 -0.01397 -1.13396 D5 1.03312 -0.00024 -0.01084 -0.00192 -0.01276 1.02036 D6 3.05159 -0.00011 -0.00615 -0.00528 -0.01142 3.04017 D7 3.10288 -0.00013 -0.01187 -0.00203 -0.01392 3.08896 D8 -1.02720 -0.00017 -0.01202 -0.00069 -0.01271 -1.03990 D9 0.99127 -0.00004 -0.00733 -0.00404 -0.01136 0.97991 D10 -1.75546 -0.00009 0.00984 0.00640 0.01624 -1.73921 D11 1.38027 -0.00016 0.01253 0.00214 0.01467 1.39494 D12 0.41073 0.00030 0.00681 0.01020 0.01700 0.42774 D13 -2.73672 0.00023 0.00950 0.00593 0.01543 -2.72129 D14 2.49780 0.00002 0.01219 0.00348 0.01567 2.51347 D15 -0.64965 -0.00005 0.01488 -0.00079 0.01409 -0.63556 D16 -0.87695 -0.00026 -0.02523 0.02179 -0.00343 -0.88038 D17 -3.07000 -0.00004 -0.02447 0.02130 -0.00317 -3.07317 D18 1.13657 -0.00001 -0.02802 0.02614 -0.00190 1.13468 D19 1.42739 0.00020 -0.01832 -0.00383 -0.02216 1.40523 D20 -1.71500 0.00017 -0.01978 -0.00313 -0.02292 -1.73792 D21 -0.64044 -0.00031 -0.01542 -0.00952 -0.02494 -0.66538 D22 2.50036 -0.00033 -0.01688 -0.00882 -0.02569 2.47467 D23 -2.75814 -0.00006 -0.01980 -0.00468 -0.02447 -2.78261 D24 0.38265 -0.00009 -0.02126 -0.00398 -0.02522 0.35743 D25 -3.04493 0.00007 0.00714 0.01245 0.01960 -3.02533 D26 -0.85818 0.00050 0.00096 0.01996 0.02090 -0.83728 D27 1.25003 0.00021 0.00213 0.01712 0.01926 1.26930 D28 -3.13940 0.00003 -0.00505 0.00412 -0.00093 -3.14033 D29 0.00290 0.00003 -0.00722 0.00480 -0.00241 0.00049 D30 0.00298 0.00006 -0.00361 0.00343 -0.00018 0.00280 D31 -3.13791 0.00006 -0.00577 0.00411 -0.00166 -3.13957 D32 3.13564 -0.00004 0.00452 -0.00387 0.00066 3.13630 D33 -0.00247 0.00000 0.00390 -0.00248 0.00142 -0.00105 D34 -0.00673 -0.00006 0.00311 -0.00319 -0.00008 -0.00680 D35 3.13835 -0.00002 0.00248 -0.00180 0.00069 3.13903 D36 0.00200 -0.00002 0.00163 -0.00151 0.00012 0.00212 D37 3.14124 -0.00001 0.00148 -0.00138 0.00009 3.14133 D38 -3.14029 -0.00002 0.00378 -0.00219 0.00160 -3.13869 D39 -0.00106 -0.00002 0.00363 -0.00206 0.00157 0.00051 D40 -0.00332 -0.00002 0.00094 -0.00073 0.00020 -0.00312 D41 -3.14091 0.00001 0.00018 0.00035 0.00053 -3.14038 D42 3.14064 -0.00002 0.00109 -0.00086 0.00023 3.14087 D43 0.00306 0.00001 0.00033 0.00023 0.00056 0.00362 D44 -0.00039 0.00001 -0.00144 0.00098 -0.00046 -0.00084 D45 -3.13672 0.00002 -0.00195 0.00135 -0.00059 -3.13731 D46 3.13720 -0.00002 -0.00068 -0.00011 -0.00078 3.13641 D47 0.00087 -0.00001 -0.00119 0.00027 -0.00092 -0.00005 D48 0.00548 0.00003 -0.00063 0.00102 0.00040 0.00588 D49 -3.13959 -0.00001 0.00000 -0.00037 -0.00037 -3.13996 D50 -3.14136 0.00003 -0.00012 0.00065 0.00053 -3.14082 D51 -0.00325 -0.00001 0.00051 -0.00074 -0.00023 -0.00348 D52 3.12871 -0.00010 0.00639 -0.00674 -0.00036 3.12836 D53 -0.01921 -0.00016 0.00899 -0.00992 -0.00092 -0.02014 D54 -0.00705 -0.00002 0.00371 -0.00250 0.00121 -0.00584 D55 3.12821 -0.00008 0.00631 -0.00568 0.00064 3.12885 D56 -3.12299 0.00011 -0.00697 0.00761 0.00064 -3.12234 D57 0.03111 0.00009 -0.00857 0.00781 -0.00076 0.03035 D58 0.01290 0.00004 -0.00435 0.00346 -0.00089 0.01200 D59 -3.11619 0.00002 -0.00595 0.00366 -0.00230 -3.11849 D60 -0.00287 -0.00000 -0.00048 0.00019 -0.00029 -0.00316 D61 3.13788 -0.00002 -0.00055 -0.00023 -0.00079 3.13709 D62 -3.13807 0.00006 -0.00316 0.00343 0.00028 -3.13778 D63 0.00268 0.00005 -0.00323 0.00300 -0.00021 0.00247 D64 0.00709 0.00000 -0.00218 0.00121 -0.00096 0.00612 D65 3.14148 -0.00004 0.00019 -0.00141 -0.00122 3.14027 D66 -3.13366 0.00002 -0.00211 0.00164 -0.00046 -3.13412 D67 0.00074 -0.00003 0.00026 -0.00098 -0.00072 0.00002 D68 -0.00129 0.00002 0.00155 -0.00027 0.00128 -0.00002 D69 3.12881 -0.00003 0.00307 -0.00233 0.00074 3.12955 D70 -3.13570 0.00006 -0.00082 0.00235 0.00153 -3.13417 D71 -0.00559 0.00002 0.00070 0.00028 0.00099 -0.00460 D72 -0.00878 -0.00004 0.00175 -0.00209 -0.00035 -0.00913 D73 3.12034 -0.00002 0.00335 -0.00230 0.00105 3.12139 D74 -3.13893 0.00000 0.00022 -0.00003 0.00019 -3.13874 D75 -0.00980 0.00002 0.00182 -0.00024 0.00158 -0.00822 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.104330 0.001800 NO RMS Displacement 0.024383 0.001200 NO Predicted change in Energy=-3.298304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087049 0.059722 -0.074740 2 6 0 0.064379 0.096357 1.475268 3 6 0 1.420722 0.038939 2.147717 4 6 0 2.225890 1.172824 2.270599 5 6 0 3.468276 1.094515 2.890913 6 6 0 3.925375 -0.118625 3.395300 7 6 0 3.130003 -1.253836 3.278861 8 6 0 1.886544 -1.172129 2.662636 9 1 0 1.272016 -2.061306 2.577242 10 1 0 3.474905 -2.202695 3.671848 11 1 0 4.892843 -0.178005 3.879268 12 1 0 4.081289 1.983783 2.978060 13 1 0 1.880658 2.120671 1.879188 14 8 0 -0.646110 1.308283 1.774835 15 1 0 -0.614064 1.461527 2.725596 16 1 0 -0.524701 -0.765418 1.807950 17 6 0 0.750985 -1.177452 -0.630379 18 6 0 2.069266 -1.155677 -1.081350 19 6 0 2.662642 -2.313685 -1.574373 20 6 0 1.948986 -3.506479 -1.619434 21 6 0 0.630895 -3.534786 -1.174073 22 6 0 0.037012 -2.375491 -0.688509 23 1 0 -0.997331 -2.402040 -0.360780 24 1 0 0.061804 -4.455962 -1.214953 25 1 0 2.413120 -4.406403 -2.004974 26 1 0 3.687186 -2.281967 -1.925795 27 1 0 2.624523 -0.228230 -1.050309 28 8 0 0.719992 1.219638 -0.592690 29 1 0 0.303505 1.977063 -0.162109 30 1 0 -0.967816 0.053577 -0.378250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550607 0.000000 3 C 2.591994 1.514975 0.000000 4 C 3.363667 2.542335 1.396099 0.000000 5 C 4.615040 3.819279 2.420550 1.390843 0.000000 6 C 5.177425 4.317410 2.802602 2.412683 1.391062 7 C 4.715044 3.804474 2.423303 2.778973 2.404098 8 C 3.499838 2.517774 1.396001 2.401594 2.773385 9 H 3.596653 2.707073 2.148868 3.385779 3.857609 10 H 5.534710 4.662863 3.401113 3.862339 3.388435 11 H 6.227869 5.400792 3.885995 3.394877 2.150707 12 H 5.382895 4.685758 3.398603 2.144915 1.083595 13 H 3.358926 2.749521 2.148780 1.082036 2.144089 14 O 2.348906 1.436419 2.453990 2.917622 4.268431 15 H 3.209128 1.971623 2.549128 2.890625 4.102137 16 H 2.144672 1.095605 2.132394 3.396555 4.536081 17 C 1.510014 2.554949 3.105796 4.014326 4.994497 18 C 2.533701 3.481875 3.503511 4.084363 4.774880 19 C 3.809940 4.675424 4.575059 5.208677 5.674827 20 C 4.309371 5.109731 5.200046 6.091380 6.619715 21 C 3.797998 4.530469 4.942633 6.047427 6.782719 22 C 2.511867 3.285226 3.973450 5.112539 6.052006 23 H 2.705175 3.277238 4.254165 5.485706 6.537664 24 H 4.657480 5.287807 5.775668 6.965313 7.698700 25 H 5.392836 6.156583 6.163665 7.031597 7.439299 26 H 4.676633 5.508937 5.207395 5.628561 5.886360 27 H 2.733756 3.610849 3.427518 3.626333 4.242028 28 O 1.419259 2.442957 3.065111 3.235483 4.438943 29 H 1.931498 2.505043 3.215555 3.203191 4.485043 30 H 1.097678 2.121976 3.476469 4.297543 5.608021 6 7 8 9 10 6 C 0.000000 7 C 1.391000 0.000000 8 C 2.409045 1.390179 0.000000 9 H 3.388737 2.143919 1.084237 0.000000 10 H 2.150058 1.083388 2.145569 2.463914 0.000000 11 H 1.083396 2.150699 3.392095 4.283979 2.480512 12 H 2.149073 3.387862 3.856965 4.941195 4.286682 13 H 3.390267 3.860991 3.384725 4.283299 4.944365 14 O 5.055734 4.804745 3.654446 3.959444 5.736583 15 H 4.853029 4.658040 3.632238 3.998707 5.571497 16 H 4.768773 3.969760 2.590368 2.345065 4.640768 17 C 5.234878 4.576867 3.483313 3.367715 5.194229 18 C 4.955907 4.488456 3.748479 3.852411 5.066060 19 C 5.577673 4.989548 4.456201 4.385595 5.309889 20 C 6.366414 5.519284 4.877419 4.489867 5.659147 21 C 6.588089 5.592574 4.677514 4.080998 5.774583 22 C 6.073739 5.154098 4.012359 3.505578 5.555329 23 H 6.599633 5.621409 4.355509 3.728004 6.025174 24 H 7.415801 6.313621 5.398975 4.645400 6.372385 25 H 7.059385 6.194474 5.703017 5.272410 6.181426 26 H 5.748986 5.334412 5.052500 5.114595 5.602228 27 H 4.633321 4.477621 3.901476 4.283522 5.188489 28 O 5.288619 5.187980 4.204586 4.595410 6.122760 29 H 5.492268 5.501643 4.516925 4.974985 6.498260 30 H 6.181638 5.645875 4.347035 4.269018 6.421201 11 12 13 14 15 11 H 0.000000 12 H 2.478734 0.000000 13 H 4.284564 2.463541 0.000000 14 O 6.108821 4.924668 2.656204 0.000000 15 H 5.860465 4.731049 2.715606 0.963564 0.000000 16 H 5.829683 5.490211 3.757704 2.077517 2.410259 17 C 6.204095 5.839962 4.295544 3.730390 4.482202 18 C 5.791042 5.512102 4.419821 4.647813 5.342552 19 C 6.267147 6.419147 5.674690 5.940008 6.593844 20 C 7.069707 7.471723 6.626450 6.437199 7.080226 21 C 7.414070 7.720106 6.547404 5.812239 6.459140 22 C 7.019446 6.985927 5.496141 4.483850 5.177134 23 H 7.590684 7.495044 5.809922 4.295429 4.959815 24 H 8.221371 8.672251 7.492266 6.531960 7.141527 25 H 7.658504 8.273325 7.613995 7.503565 8.122484 26 H 6.291186 6.511508 6.093001 6.735133 7.358665 27 H 5.426649 4.821092 3.827874 4.586868 5.253683 28 O 6.274114 4.963113 2.875619 2.734825 3.584583 29 H 6.483754 4.912469 2.583588 2.258492 3.073524 30 H 7.247580 6.362702 4.181233 2.512679 3.426561 16 17 18 19 20 16 H 0.000000 17 C 2.782551 0.000000 18 C 3.902438 1.393454 0.000000 19 C 4.898612 2.415903 1.391456 0.000000 20 C 5.037807 2.799608 2.414595 1.390717 0.000000 21 C 4.230515 2.422200 2.781666 2.404023 1.391587 22 C 3.023270 1.395864 2.402567 2.771735 2.408610 23 H 2.757771 2.151490 3.387722 3.856944 3.388920 24 H 4.806459 3.400784 3.865182 3.388642 2.150948 25 H 6.035392 3.883083 3.396842 2.151080 1.083478 26 H 5.829302 3.394015 2.144594 1.083602 2.148168 27 H 4.286703 2.141847 1.081403 2.150632 3.395168 28 O 3.354517 2.397586 2.775149 4.149936 4.990072 29 H 3.476818 3.220323 3.711736 5.096131 5.907677 30 H 2.376252 2.129150 3.343728 4.496096 4.766789 21 22 23 24 25 21 C 0.000000 22 C 1.390120 0.000000 23 H 2.143753 1.085346 0.000000 24 H 1.083559 2.146187 2.463732 0.000000 25 H 2.150916 3.391692 4.283926 2.480983 0.000000 26 H 3.387559 3.855308 4.940485 4.286601 2.478455 27 H 3.863053 3.381840 4.280038 4.946549 4.291061 28 O 4.790667 3.660683 4.014914 5.747422 6.042646 29 H 5.613532 4.392362 4.572548 6.523091 6.971031 30 H 4.008187 2.646944 2.455857 4.700653 5.828240 26 27 28 29 30 26 H 0.000000 27 H 2.472562 0.000000 28 O 4.779399 2.435770 0.000000 29 H 5.718324 3.322551 0.965689 0.000000 30 H 5.433113 3.665512 2.062615 2.315767 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.549368 1.694400 0.137055 2 6 0 -0.666000 1.410187 -0.782991 3 6 0 -1.459417 0.164059 -0.447127 4 6 0 -2.408162 0.153716 0.577016 5 6 0 -3.123068 -1.003415 0.867532 6 6 0 -2.898554 -2.167925 0.140508 7 6 0 -1.956226 -2.167438 -0.882673 8 6 0 -1.246251 -1.008356 -1.174329 9 1 0 -0.514565 -1.015880 -1.974423 10 1 0 -1.776588 -3.067962 -1.457577 11 1 0 -3.456922 -3.068275 0.367092 12 1 0 -3.855821 -0.995005 1.665768 13 1 0 -2.588345 1.053592 1.150218 14 8 0 -1.454182 2.606787 -0.681906 15 1 0 -2.287507 2.471321 -1.146313 16 1 0 -0.279652 1.311114 -1.803417 17 6 0 1.561096 0.573500 0.148547 18 6 0 1.598303 -0.362709 1.179974 19 6 0 2.530724 -1.395319 1.158577 20 6 0 3.433419 -1.507474 0.106601 21 6 0 3.404376 -0.574003 -0.925049 22 6 0 2.477077 0.461304 -0.898748 23 1 0 2.473682 1.195868 -1.697734 24 1 0 4.110283 -0.645155 -1.744032 25 1 0 4.159206 -2.311823 0.093113 26 1 0 2.551604 -2.114219 1.969096 27 1 0 0.899428 -0.274955 2.000526 28 8 0 0.119871 1.968893 1.461624 29 1 0 -0.567187 2.644199 1.394781 30 1 0 1.026759 2.588564 -0.284212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7661048 0.4289197 0.3395094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.4137031832 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000352 -0.000605 0.000845 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568560616 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0041 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 0.000507075 0.000333304 0.000043209 2 6 0.000869725 0.000372633 0.000171074 3 6 -0.000783969 -0.000296411 0.000066100 4 6 0.000313486 0.000321676 0.000021410 5 6 -0.000063387 0.000019253 -0.000047853 6 6 -0.000175012 -0.000156519 -0.000082155 7 6 0.000139380 0.000192954 -0.000018571 8 6 -0.000031071 0.000080733 0.000217557 9 1 -0.000095692 -0.000025105 -0.000020886 10 1 0.000040917 -0.000115734 0.000056783 11 1 0.000102087 -0.000008895 0.000053796 12 1 0.000085270 0.000076445 0.000005744 13 1 -0.000001786 -0.000002945 0.000114697 14 8 -0.000343806 -0.000408561 -0.000005062 15 1 0.000373806 0.000151034 0.000288198 16 1 -0.000272240 -0.000216793 -0.000166380 17 6 -0.000234660 -0.000082886 -0.000183372 18 6 0.000453433 -0.000288379 -0.000006397 19 6 -0.000106547 0.000099639 0.000055682 20 6 -0.000148364 0.000026586 0.000126157 21 6 0.000261848 -0.000030899 0.000022198 22 6 -0.000086746 0.000094152 0.000060244 23 1 -0.000097170 0.000084460 -0.000091446 24 1 -0.000069132 -0.000105230 -0.000019103 25 1 0.000033738 -0.000071571 -0.000076780 26 1 0.000133421 -0.000024480 -0.000026090 27 1 -0.000213816 0.000218748 -0.000102174 28 8 -0.000109475 -0.000274191 -0.000317929 29 1 -0.000174782 -0.000013687 0.000052652 30 1 -0.000306531 0.000050668 -0.000191303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869725 RMS 0.000216038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650644 RMS 0.000148184 Search for a local minimum. Step number 9 out of a maximum of 166 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 5 6 7 8 9 DE= -3.75D-05 DEPred=-3.30D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 3.1833D+00 2.6280D-01 Trust test= 1.14D+00 RLast= 8.76D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00417 0.00520 0.00677 0.01264 Eigenvalues --- 0.01899 0.01910 0.02811 0.02823 0.02831 Eigenvalues --- 0.02834 0.02838 0.02847 0.02850 0.02852 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02890 0.04661 0.05292 Eigenvalues --- 0.05602 0.06906 0.08321 0.08510 0.15824 Eigenvalues --- 0.15985 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16055 Eigenvalues --- 0.16948 0.18384 0.20124 0.21503 0.21873 Eigenvalues --- 0.22001 0.22007 0.22044 0.22231 0.23615 Eigenvalues --- 0.23741 0.25056 0.25773 0.31022 0.31525 Eigenvalues --- 0.31897 0.32071 0.32949 0.33239 0.33247 Eigenvalues --- 0.33264 0.33267 0.33286 0.33299 0.33328 Eigenvalues --- 0.33345 0.33454 0.34191 0.43860 0.44946 Eigenvalues --- 0.50381 0.50423 0.50588 0.50744 0.51589 Eigenvalues --- 0.56253 0.56360 0.56513 0.56697 0.56794 Eigenvalues --- 0.56873 0.57086 0.59518 0.59988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.04448342D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66097 -1.56890 -0.26895 0.17687 Iteration 1 RMS(Cart)= 0.03595234 RMS(Int)= 0.00039762 Iteration 2 RMS(Cart)= 0.00064443 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93022 0.00065 -0.00189 0.00139 -0.00050 2.92972 R2 2.85351 0.00012 0.00049 -0.00026 0.00022 2.85374 R3 2.68201 -0.00026 0.00171 -0.00074 0.00097 2.68298 R4 2.07431 0.00035 0.00087 0.00008 0.00095 2.07526 R5 2.86289 -0.00026 0.00072 -0.00157 -0.00085 2.86204 R6 2.71444 -0.00017 -0.00038 0.00043 0.00005 2.71449 R7 2.07039 0.00027 0.00049 0.00037 0.00086 2.07125 R8 2.63824 0.00047 0.00128 0.00015 0.00144 2.63968 R9 2.63806 0.00002 -0.00018 -0.00007 -0.00025 2.63781 R10 2.62831 0.00000 0.00043 -0.00055 -0.00013 2.62819 R11 2.04475 -0.00004 -0.00049 0.00018 -0.00031 2.04445 R12 2.62873 0.00008 0.00090 -0.00025 0.00065 2.62938 R13 2.04770 0.00011 0.00021 -0.00001 0.00020 2.04790 R14 2.62861 -0.00011 0.00016 -0.00057 -0.00041 2.62820 R15 2.04732 0.00012 0.00018 0.00006 0.00024 2.04756 R16 2.62706 0.00010 0.00110 -0.00046 0.00064 2.62769 R17 2.04731 0.00013 0.00021 0.00007 0.00029 2.04759 R18 2.04891 0.00008 0.00005 0.00015 0.00020 2.04912 R19 1.82087 0.00032 0.00081 -0.00015 0.00066 1.82153 R20 2.63325 0.00019 0.00018 0.00026 0.00043 2.63368 R21 2.63780 -0.00004 0.00023 -0.00049 -0.00026 2.63754 R22 2.62947 -0.00006 0.00074 -0.00084 -0.00011 2.62936 R23 2.04356 0.00007 -0.00012 0.00036 0.00024 2.04380 R24 2.62807 0.00010 0.00078 -0.00033 0.00044 2.62852 R25 2.04771 0.00013 0.00023 0.00006 0.00028 2.04799 R26 2.62972 -0.00003 0.00046 -0.00051 -0.00005 2.62966 R27 2.04748 0.00010 0.00021 -0.00001 0.00020 2.04767 R28 2.62695 0.00016 0.00091 -0.00032 0.00058 2.62753 R29 2.04763 0.00013 0.00025 0.00001 0.00026 2.04789 R30 2.05101 0.00006 0.00008 0.00001 0.00009 2.05109 R31 1.82489 0.00009 0.00047 0.00001 0.00048 1.82537 A1 1.97535 -0.00024 -0.00223 0.00024 -0.00199 1.97336 A2 1.93052 0.00042 0.00155 0.00118 0.00272 1.93323 A3 1.83638 0.00002 0.00468 -0.00322 0.00146 1.83784 A4 1.91689 -0.00005 0.00014 -0.00009 0.00005 1.91694 A5 1.89253 0.00005 -0.00165 0.00054 -0.00111 1.89142 A6 1.90947 -0.00020 -0.00247 0.00129 -0.00118 1.90829 A7 2.01497 0.00058 0.00197 0.00236 0.00433 2.01930 A8 1.80867 0.00022 0.00347 -0.00024 0.00322 1.81189 A9 1.86796 -0.00036 -0.00240 -0.00146 -0.00384 1.86412 A10 1.96302 -0.00043 -0.00200 0.00032 -0.00169 1.96132 A11 1.89313 -0.00004 -0.00125 -0.00040 -0.00164 1.89149 A12 1.91173 0.00002 0.00026 -0.00077 -0.00050 1.91123 A13 2.12307 0.00020 0.00070 -0.00010 0.00060 2.12367 A14 2.08903 -0.00008 -0.00074 0.00023 -0.00051 2.08852 A15 2.07109 -0.00012 0.00004 -0.00013 -0.00009 2.07099 A16 2.10447 -0.00001 0.00003 -0.00032 -0.00029 2.10418 A17 2.08933 0.00004 -0.00003 0.00029 0.00026 2.08959 A18 2.08939 -0.00003 0.00000 0.00003 0.00003 2.08941 A19 2.09941 -0.00001 -0.00024 0.00025 0.00001 2.09943 A20 2.08863 0.00003 0.00057 -0.00032 0.00025 2.08888 A21 2.09514 -0.00002 -0.00033 0.00006 -0.00026 2.09488 A22 2.08689 0.00007 0.00019 0.00017 0.00035 2.08724 A23 2.09810 -0.00003 -0.00028 0.00005 -0.00024 2.09787 A24 2.09818 -0.00004 0.00009 -0.00021 -0.00012 2.09806 A25 2.09508 0.00003 -0.00001 -0.00027 -0.00028 2.09479 A26 2.09714 -0.00001 0.00007 0.00009 0.00016 2.09729 A27 2.09096 -0.00001 -0.00006 0.00019 0.00013 2.09109 A28 2.10942 0.00005 -0.00001 0.00029 0.00029 2.10971 A29 2.08665 -0.00009 -0.00042 -0.00030 -0.00072 2.08592 A30 2.08711 0.00004 0.00042 0.00001 0.00043 2.08754 A31 1.90024 -0.00019 -0.00409 0.00161 -0.00248 1.89776 A32 2.12029 -0.00004 -0.00086 -0.00005 -0.00091 2.11937 A33 2.08705 -0.00001 0.00065 -0.00026 0.00039 2.08744 A34 2.07582 0.00005 0.00018 0.00031 0.00050 2.07632 A35 2.10030 0.00000 0.00000 -0.00003 -0.00003 2.10027 A36 2.08274 -0.00024 -0.00105 -0.00030 -0.00136 2.08138 A37 2.10013 0.00024 0.00104 0.00033 0.00137 2.10149 A38 2.10184 -0.00005 -0.00003 -0.00035 -0.00038 2.10146 A39 2.08719 0.00005 -0.00013 0.00039 0.00027 2.08746 A40 2.09415 -0.00000 0.00016 -0.00004 0.00012 2.09426 A41 2.08648 0.00006 -0.00010 0.00045 0.00035 2.08683 A42 2.09912 -0.00003 0.00013 -0.00035 -0.00021 2.09891 A43 2.09756 -0.00002 -0.00004 -0.00011 -0.00015 2.09741 A44 2.09379 0.00002 0.00001 0.00003 0.00004 2.09383 A45 2.09750 -0.00001 0.00004 -0.00002 0.00002 2.09752 A46 2.09183 -0.00001 -0.00007 -0.00000 -0.00007 2.09176 A47 2.10807 -0.00008 -0.00007 -0.00043 -0.00049 2.10757 A48 2.08964 -0.00002 -0.00057 0.00016 -0.00042 2.08922 A49 2.08543 0.00010 0.00066 0.00026 0.00091 2.08634 A50 1.86080 -0.00025 -0.00307 0.00027 -0.00280 1.85800 D1 1.02553 0.00004 -0.01660 0.00144 -0.01516 1.01037 D2 -3.10333 0.00001 -0.01539 0.00309 -0.01229 -3.11562 D3 -1.08352 -0.00002 -0.01450 0.00151 -0.01299 -1.09651 D4 -1.13396 -0.00003 -0.01632 0.00048 -0.01583 -1.14979 D5 1.02036 -0.00006 -0.01511 0.00213 -0.01297 1.00740 D6 3.04017 -0.00009 -0.01422 0.00055 -0.01367 3.02651 D7 3.08896 -0.00002 -0.01685 0.00019 -0.01666 3.07231 D8 -1.03990 -0.00005 -0.01564 0.00185 -0.01379 -1.05369 D9 0.97991 -0.00008 -0.01475 0.00027 -0.01449 0.96542 D10 -1.73921 -0.00011 0.02862 -0.00864 0.01998 -1.71924 D11 1.39494 -0.00016 0.02506 -0.00888 0.01618 1.41112 D12 0.42774 0.00022 0.02912 -0.00700 0.02212 0.44986 D13 -2.72129 0.00017 0.02555 -0.00723 0.01832 -2.70297 D14 2.51347 -0.00002 0.02521 -0.00516 0.02005 2.53352 D15 -0.63556 -0.00007 0.02165 -0.00539 0.01625 -0.61931 D16 -0.88038 -0.00011 -0.00186 0.00192 0.00006 -0.88032 D17 -3.07317 -0.00006 -0.00019 0.00084 0.00065 -3.07252 D18 1.13468 0.00003 0.00323 -0.00055 0.00269 1.13736 D19 1.40523 0.00013 -0.03807 -0.00049 -0.03856 1.36667 D20 -1.73792 0.00010 -0.03833 -0.00245 -0.04078 -1.77869 D21 -0.66538 -0.00026 -0.04257 -0.00214 -0.04471 -0.71008 D22 2.47467 -0.00029 -0.04283 -0.00410 -0.04693 2.42774 D23 -2.78261 0.00002 -0.04076 -0.00111 -0.04187 -2.82449 D24 0.35743 -0.00001 -0.04102 -0.00306 -0.04410 0.31333 D25 -3.02533 -0.00009 0.03269 0.00718 0.03987 -2.98546 D26 -0.83728 0.00052 0.03629 0.01011 0.04640 -0.79088 D27 1.26930 0.00020 0.03360 0.00928 0.04287 1.31217 D28 -3.14033 0.00003 0.00017 -0.00042 -0.00026 -3.14059 D29 0.00049 0.00004 -0.00225 0.00047 -0.00178 -0.00130 D30 0.00280 0.00006 0.00043 0.00151 0.00194 0.00474 D31 -3.13957 0.00007 -0.00199 0.00241 0.00042 -3.13915 D32 3.13630 -0.00004 -0.00049 0.00067 0.00018 3.13648 D33 -0.00105 -0.00001 0.00104 0.00043 0.00147 0.00042 D34 -0.00680 -0.00006 -0.00075 -0.00123 -0.00197 -0.00878 D35 3.13903 -0.00004 0.00078 -0.00147 -0.00068 3.13835 D36 0.00212 -0.00002 -0.00021 -0.00052 -0.00073 0.00140 D37 3.14133 -0.00002 -0.00027 -0.00055 -0.00081 3.14051 D38 -3.13869 -0.00003 0.00222 -0.00141 0.00080 -3.13789 D39 0.00051 -0.00003 0.00216 -0.00144 0.00071 0.00122 D40 -0.00312 -0.00002 0.00029 -0.00079 -0.00051 -0.00363 D41 -3.14038 0.00000 0.00093 -0.00055 0.00038 -3.14000 D42 3.14087 -0.00002 0.00034 -0.00076 -0.00042 3.14046 D43 0.00362 0.00000 0.00099 -0.00052 0.00047 0.00409 D44 -0.00084 0.00002 -0.00060 0.00108 0.00048 -0.00036 D45 -3.13731 0.00002 -0.00069 0.00102 0.00033 -3.13698 D46 3.13641 -0.00000 -0.00125 0.00084 -0.00041 3.13601 D47 -0.00005 0.00000 -0.00134 0.00078 -0.00056 -0.00061 D48 0.00588 0.00002 0.00084 -0.00007 0.00078 0.00665 D49 -3.13996 -0.00001 -0.00069 0.00017 -0.00052 -3.14048 D50 -3.14082 0.00002 0.00093 -0.00000 0.00093 -3.13989 D51 -0.00348 -0.00001 -0.00060 0.00024 -0.00036 -0.00384 D52 3.12836 -0.00010 -0.00238 -0.00195 -0.00432 3.12403 D53 -0.02014 -0.00015 -0.00405 -0.00314 -0.00720 -0.02733 D54 -0.00584 -0.00005 0.00116 -0.00171 -0.00055 -0.00640 D55 3.12885 -0.00010 -0.00051 -0.00291 -0.00342 3.12543 D56 -3.12234 0.00011 0.00312 0.00190 0.00502 -3.11732 D57 0.03035 0.00012 0.00091 0.00348 0.00439 0.03474 D58 0.01200 0.00006 -0.00036 0.00167 0.00131 0.01331 D59 -3.11849 0.00007 -0.00256 0.00325 0.00068 -3.11781 D60 -0.00316 0.00000 -0.00041 0.00003 -0.00037 -0.00353 D61 3.13709 0.00000 -0.00128 0.00072 -0.00056 3.13653 D62 -3.13778 0.00006 0.00130 0.00124 0.00254 -3.13524 D63 0.00247 0.00006 0.00042 0.00193 0.00235 0.00482 D64 0.00612 0.00003 -0.00117 0.00172 0.00055 0.00667 D65 3.14027 -0.00002 -0.00227 0.00081 -0.00147 3.13880 D66 -3.13412 0.00003 -0.00029 0.00103 0.00074 -3.13338 D67 0.00002 -0.00002 -0.00139 0.00011 -0.00128 -0.00126 D68 -0.00002 -0.00001 0.00197 -0.00176 0.00020 0.00019 D69 3.12955 -0.00004 0.00053 -0.00156 -0.00103 3.12852 D70 -3.13417 0.00003 0.00307 -0.00085 0.00222 -3.13195 D71 -0.00460 0.00000 0.00163 -0.00065 0.00098 -0.00362 D72 -0.00913 -0.00003 -0.00121 0.00007 -0.00114 -0.01027 D73 3.12139 -0.00004 0.00098 -0.00151 -0.00053 3.12086 D74 -3.13874 -0.00000 0.00022 -0.00013 0.00009 -3.13865 D75 -0.00822 -0.00001 0.00241 -0.00171 0.00071 -0.00751 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.150088 0.001800 NO RMS Displacement 0.035960 0.001200 NO Predicted change in Energy=-3.035836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069663 0.057781 -0.070290 2 6 0 0.059845 0.092298 1.479637 3 6 0 1.418264 0.030925 2.146514 4 6 0 2.246893 1.152526 2.227750 5 6 0 3.490691 1.069628 2.844478 6 6 0 3.925747 -0.135243 3.387642 7 6 0 3.106960 -1.257059 3.314251 8 6 0 1.861789 -1.170687 2.701368 9 1 0 1.228446 -2.049277 2.648832 10 1 0 3.434632 -2.198969 3.737916 11 1 0 4.894408 -0.197827 3.869103 12 1 0 4.122493 1.948436 2.898637 13 1 0 1.919328 2.093191 1.805489 14 8 0 -0.648113 1.302697 1.791258 15 1 0 -0.574864 1.469233 2.737847 16 1 0 -0.527613 -0.771229 1.812141 17 6 0 0.745062 -1.171272 -0.630438 18 6 0 2.067353 -1.137520 -1.069483 19 6 0 2.673817 -2.288742 -1.562312 20 6 0 1.969203 -3.486700 -1.618537 21 6 0 0.647383 -3.526823 -1.185389 22 6 0 0.040021 -2.373782 -0.700726 23 1 0 -0.997189 -2.408484 -0.382815 24 1 0 0.085336 -4.451991 -1.236078 25 1 0 2.443003 -4.381219 -2.005188 26 1 0 3.701169 -2.247897 -1.904948 27 1 0 2.613316 -0.204691 -1.031206 28 8 0 0.682181 1.225796 -0.595942 29 1 0 0.258260 1.976645 -0.160553 30 1 0 -0.987639 0.036970 -0.366394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550343 0.000000 3 C 2.594930 1.514527 0.000000 4 C 3.349595 2.543017 1.396859 0.000000 5 C 4.606858 3.819512 2.420953 1.390776 0.000000 6 C 5.183043 4.317113 2.802764 2.412934 1.391407 7 C 4.733824 3.804140 2.423676 2.779622 2.404456 8 C 3.521780 2.516895 1.395868 2.402069 2.773591 9 H 3.629890 2.705363 2.148394 3.386162 3.857927 10 H 5.560429 4.662501 3.401578 3.863139 3.388967 11 H 6.233965 5.400622 3.886286 3.395118 2.150981 12 H 5.367917 4.686568 3.399323 2.145096 1.083703 13 H 3.329069 2.750896 2.149489 1.081875 2.143912 14 O 2.351676 1.436446 2.452249 2.931576 4.277066 15 H 3.208309 1.970253 2.528035 2.884929 4.086538 16 H 2.141855 1.096059 2.131125 3.401684 4.538859 17 C 1.510132 2.553145 3.099990 3.978037 4.963381 18 C 2.533356 3.469950 3.482702 4.018494 4.713436 19 C 3.809714 4.664296 4.551116 5.137038 5.600512 20 C 4.309137 5.104269 5.181971 6.032699 6.556947 21 C 3.798236 4.532726 4.934917 6.008683 6.741780 22 C 2.512136 3.291797 3.973531 5.087348 6.027659 23 H 2.705238 3.292410 4.264110 5.479043 6.530984 24 H 4.658041 5.293989 5.771928 6.934050 7.663919 25 H 5.392708 6.151082 6.144407 6.969832 7.370797 26 H 4.676532 5.494649 5.178709 5.545898 5.797182 27 H 2.731743 3.593432 3.403170 3.549239 4.173081 28 O 1.419769 2.445434 3.080681 3.229076 4.443941 29 H 1.930221 2.506064 3.233264 3.215250 4.505719 30 H 1.098179 2.123232 3.478952 4.293745 5.606382 6 7 8 9 10 6 C 0.000000 7 C 1.390781 0.000000 8 C 2.408950 1.390516 0.000000 9 H 3.388924 2.144576 1.084346 0.000000 10 H 2.150082 1.083539 2.146074 2.464907 0.000000 11 H 1.083524 2.150536 3.392173 4.284415 2.480470 12 H 2.149315 3.388103 3.857282 4.941622 4.287017 13 H 3.390404 3.861477 3.385085 4.283525 4.945003 14 O 5.053347 4.792956 3.639442 3.936069 5.720136 15 H 4.822041 4.617438 3.592740 3.954714 5.525568 16 H 4.766456 3.962636 2.580607 2.327489 4.631030 17 C 5.228297 4.598531 3.513974 3.429019 5.231870 18 C 4.931952 4.506905 3.776595 3.919303 5.109521 19 C 5.541384 5.003284 4.482009 4.458719 5.355307 20 C 6.334206 5.531563 4.902758 4.563480 5.700642 21 C 6.569863 5.607861 4.704577 4.149944 5.811272 22 C 6.068335 5.174285 4.042341 3.568922 5.590661 23 H 6.604489 5.642527 4.383844 3.778011 6.055193 24 H 7.400126 6.327977 5.424594 4.708743 6.405818 25 H 7.022070 6.204647 5.726866 5.345373 6.223246 26 H 5.703092 5.345548 5.075613 5.185627 5.649367 27 H 4.610154 4.498239 3.928110 4.343161 5.234141 28 O 5.314329 5.228167 4.243448 4.642528 6.171493 29 H 5.522701 5.535901 4.546163 5.004194 6.536295 30 H 6.185775 5.655740 4.357618 4.284279 6.434381 11 12 13 14 15 11 H 0.000000 12 H 2.478730 0.000000 13 H 4.284666 2.463708 0.000000 14 O 6.106435 4.939833 2.686417 0.000000 15 H 5.828530 4.724474 2.734887 0.963914 0.000000 16 H 5.827366 5.495502 3.767289 2.077529 2.424631 17 C 6.197624 5.796033 4.239028 3.731765 4.478818 18 C 5.767572 5.430718 4.327224 4.638130 5.317164 19 C 6.229223 6.320792 5.577874 5.931280 6.570211 20 C 7.034750 7.387978 6.546879 6.435477 7.071890 21 C 7.393736 7.663819 6.492130 5.819193 6.468867 22 C 7.013073 6.950077 5.455892 4.494442 5.193326 23 H 7.594520 7.480764 5.793085 4.315242 4.995356 24 H 8.202924 8.623223 7.446748 6.543634 7.161622 25 H 7.616918 8.181242 7.530835 7.501660 8.113673 26 H 6.242297 6.392273 5.982252 6.721972 7.325097 27 H 5.405225 4.728344 3.716008 4.568964 5.212703 28 O 6.301284 4.956818 2.837214 2.733920 3.571214 29 H 6.516159 4.928665 2.576443 2.255057 3.058151 30 H 7.252106 6.358269 4.170801 2.524442 3.443555 16 17 18 19 20 16 H 0.000000 17 C 2.783150 0.000000 18 C 3.895096 1.393684 0.000000 19 C 4.892743 2.416035 1.391399 0.000000 20 C 5.037601 2.799298 2.414486 1.390951 0.000000 21 C 4.237818 2.422010 2.781820 2.404444 1.391558 22 C 3.033955 1.395727 2.402999 2.772444 2.408881 23 H 2.778297 2.151151 3.387962 3.857699 3.389549 24 H 4.818231 3.400758 3.865471 3.389146 2.151050 25 H 6.035610 3.882873 3.396799 2.151249 1.083582 26 H 5.820644 3.394417 2.144829 1.083752 2.148574 27 H 4.274461 2.141324 1.081531 2.151512 3.395795 28 O 3.354187 2.398140 2.779965 4.153608 4.990966 29 H 3.472741 3.219806 3.714430 5.098370 5.907722 30 H 2.368718 2.128806 3.347646 4.499490 4.767286 21 22 23 24 25 21 C 0.000000 22 C 1.390429 0.000000 23 H 2.144627 1.085392 0.000000 24 H 1.083698 2.146533 2.464921 0.000000 25 H 2.150887 3.392013 4.284706 2.480954 0.000000 26 H 3.388071 3.856164 4.941381 4.287151 2.478728 27 H 3.863318 3.381719 4.279353 4.946940 4.291973 28 O 4.789159 3.657910 4.009202 5.744846 6.043599 29 H 5.611584 4.389263 4.566718 6.520277 6.971242 30 H 4.005580 2.641890 2.445528 4.696636 5.828837 26 27 28 29 30 26 H 0.000000 27 H 2.474175 0.000000 28 O 4.784801 2.442341 0.000000 29 H 5.722175 3.326041 0.965944 0.000000 30 H 5.438076 3.669775 2.062594 2.314514 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.561506 1.701164 0.124752 2 6 0 -0.661504 1.414364 -0.783850 3 6 0 -1.454534 0.169598 -0.444066 4 6 0 -2.364252 0.145943 0.615683 5 6 0 -3.079481 -1.010461 0.907977 6 6 0 -2.895285 -2.160705 0.147041 7 6 0 -1.993790 -2.146548 -0.911911 8 6 0 -1.283273 -0.987831 -1.205298 9 1 0 -0.582888 -0.984008 -2.033098 10 1 0 -1.846211 -3.035729 -1.513269 11 1 0 -3.454358 -3.060397 0.375111 12 1 0 -3.780903 -1.013270 1.734059 13 1 0 -2.512218 1.034035 1.215559 14 8 0 -1.451132 2.610115 -0.683626 15 1 0 -2.301399 2.456335 -1.110860 16 1 0 -0.279792 1.312482 -1.806230 17 6 0 1.562730 0.570809 0.143375 18 6 0 1.582050 -0.366032 1.175029 19 6 0 2.501092 -1.410583 1.158654 20 6 0 3.407755 -1.534164 0.111068 21 6 0 3.396644 -0.600180 -0.920429 22 6 0 2.483091 0.447789 -0.898669 23 1 0 2.493342 1.183270 -1.696816 24 1 0 4.106585 -0.680007 -1.735298 25 1 0 4.124166 -2.347074 0.102013 26 1 0 2.508719 -2.129704 1.969410 27 1 0 0.880947 -0.266544 1.992505 28 8 0 0.145834 1.998331 1.449385 29 1 0 -0.535695 2.678917 1.376113 30 1 0 1.045592 2.585148 -0.311404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7600521 0.4312029 0.3409940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.5255504031 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000030 -0.001782 0.002737 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568599990 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0041 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 0.000300811 0.000260550 -0.000579622 2 6 0.000622694 -0.000083345 0.000344796 3 6 -0.000494405 -0.000098334 -0.000019937 4 6 0.000259284 0.000072933 0.000064194 5 6 -0.000113138 -0.000057786 -0.000016653 6 6 -0.000121957 -0.000028599 -0.000007531 7 6 -0.000004158 0.000103967 -0.000045680 8 6 0.000159981 0.000030362 0.000081727 9 1 -0.000028767 -0.000000976 -0.000000602 10 1 0.000003133 -0.000016688 0.000028065 11 1 0.000042252 -0.000008968 -0.000014761 12 1 0.000022024 0.000023245 -0.000006502 13 1 -0.000013817 0.000034847 0.000033248 14 8 -0.000284760 -0.000134623 0.000183155 15 1 0.000122878 0.000135453 -0.000071385 16 1 -0.000146682 0.000010212 -0.000050658 17 6 -0.000170236 -0.000063061 -0.000013797 18 6 0.000254605 -0.000230562 -0.000145897 19 6 -0.000121503 0.000162277 0.000056320 20 6 -0.000158984 0.000040716 0.000050527 21 6 0.000138726 0.000032885 -0.000058666 22 6 0.000097522 0.000028286 0.000132787 23 1 -0.000039763 0.000018231 -0.000093058 24 1 -0.000005871 -0.000032574 -0.000011095 25 1 0.000030135 -0.000033171 0.000023568 26 1 0.000027943 -0.000032094 -0.000006162 27 1 -0.000061439 0.000046297 -0.000052136 28 8 -0.000237364 -0.000303138 0.000170068 29 1 -0.000000179 -0.000000029 -0.000020221 30 1 -0.000078964 0.000123686 0.000045909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622694 RMS 0.000154357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500121 RMS 0.000079330 Search for a local minimum. Step number 10 out of a maximum of 166 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 5 6 7 8 9 10 DE= -3.94D-05 DEPred=-3.04D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.1833D+00 4.3364D-01 Trust test= 1.30D+00 RLast= 1.45D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00421 0.00525 0.00692 0.01179 Eigenvalues --- 0.01895 0.01912 0.02645 0.02817 0.02832 Eigenvalues --- 0.02834 0.02841 0.02844 0.02850 0.02852 Eigenvalues --- 0.02858 0.02861 0.02862 0.02864 0.02864 Eigenvalues --- 0.02865 0.02867 0.02902 0.04678 0.05316 Eigenvalues --- 0.05618 0.06857 0.08355 0.08635 0.15623 Eigenvalues --- 0.15987 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16020 0.16069 Eigenvalues --- 0.17173 0.18307 0.20119 0.20849 0.21972 Eigenvalues --- 0.22000 0.22011 0.22039 0.22524 0.23524 Eigenvalues --- 0.23852 0.25124 0.25752 0.30253 0.31402 Eigenvalues --- 0.31562 0.31975 0.32828 0.33235 0.33251 Eigenvalues --- 0.33261 0.33265 0.33278 0.33303 0.33325 Eigenvalues --- 0.33336 0.33397 0.33708 0.44049 0.44689 Eigenvalues --- 0.50386 0.50409 0.50536 0.50634 0.52794 Eigenvalues --- 0.56096 0.56350 0.56500 0.56708 0.56795 Eigenvalues --- 0.56885 0.57443 0.59583 0.60041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-9.80462606D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74520 -2.00000 1.24845 0.08319 -0.07684 Iteration 1 RMS(Cart)= 0.00674533 RMS(Int)= 0.00002592 Iteration 2 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92972 0.00050 0.00146 -0.00015 0.00131 2.93103 R2 2.85374 0.00009 -0.00025 0.00052 0.00027 2.85400 R3 2.68298 -0.00041 -0.00081 -0.00027 -0.00108 2.68190 R4 2.07526 0.00006 0.00041 -0.00016 0.00025 2.07551 R5 2.86204 -0.00022 -0.00089 -0.00044 -0.00133 2.86071 R6 2.71449 0.00011 0.00001 0.00045 0.00046 2.71495 R7 2.07125 0.00005 0.00042 -0.00018 0.00024 2.07149 R8 2.63968 0.00018 0.00035 0.00036 0.00072 2.64040 R9 2.63781 0.00002 0.00008 -0.00010 -0.00003 2.63778 R10 2.62819 -0.00012 -0.00023 -0.00011 -0.00034 2.62785 R11 2.04445 0.00002 0.00012 -0.00007 0.00005 2.04450 R12 2.62938 -0.00005 -0.00012 0.00012 -0.00001 2.62937 R13 2.04790 0.00003 0.00009 0.00001 0.00010 2.04800 R14 2.62820 -0.00010 -0.00031 -0.00001 -0.00032 2.62788 R15 2.04756 0.00003 0.00013 -0.00003 0.00009 2.04766 R16 2.62769 -0.00007 -0.00022 0.00021 -0.00001 2.62768 R17 2.04759 0.00003 0.00014 -0.00008 0.00006 2.04765 R18 2.04912 0.00002 0.00014 -0.00009 0.00006 2.04917 R19 1.82153 -0.00004 0.00001 -0.00006 -0.00005 1.82148 R20 2.63368 0.00015 0.00028 0.00016 0.00044 2.63412 R21 2.63754 -0.00007 -0.00024 0.00005 -0.00019 2.63735 R22 2.62936 -0.00017 -0.00048 0.00005 -0.00043 2.62893 R23 2.04380 0.00001 0.00029 -0.00030 -0.00002 2.04378 R24 2.62852 -0.00001 -0.00011 0.00018 0.00008 2.62859 R25 2.04799 0.00003 0.00013 -0.00006 0.00007 2.04806 R26 2.62966 -0.00015 -0.00025 -0.00016 -0.00041 2.62925 R27 2.04767 0.00003 0.00008 0.00004 0.00011 2.04779 R28 2.62753 0.00000 -0.00009 0.00022 0.00013 2.62766 R29 2.04789 0.00003 0.00010 -0.00000 0.00010 2.04799 R30 2.05109 0.00001 0.00007 -0.00007 -0.00000 2.05109 R31 1.82537 -0.00001 0.00002 0.00005 0.00007 1.82544 A1 1.97336 0.00003 -0.00001 -0.00051 -0.00052 1.97284 A2 1.93323 0.00003 0.00081 -0.00009 0.00072 1.93395 A3 1.83784 -0.00009 -0.00147 0.00002 -0.00144 1.83640 A4 1.91694 0.00002 -0.00062 0.00181 0.00119 1.91813 A5 1.89142 0.00004 0.00041 0.00038 0.00079 1.89221 A6 1.90829 -0.00004 0.00088 -0.00176 -0.00088 1.90741 A7 2.01930 0.00030 0.00232 -0.00006 0.00226 2.02156 A8 1.81189 -0.00007 -0.00048 0.00027 -0.00021 1.81168 A9 1.86412 -0.00011 -0.00122 -0.00003 -0.00125 1.86287 A10 1.96132 -0.00010 -0.00022 -0.00036 -0.00058 1.96074 A11 1.89149 -0.00001 0.00011 0.00042 0.00054 1.89203 A12 1.91123 -0.00003 -0.00069 -0.00027 -0.00096 1.91027 A13 2.12367 0.00005 0.00012 0.00009 0.00022 2.12389 A14 2.08852 0.00006 0.00013 0.00008 0.00021 2.08872 A15 2.07099 -0.00010 -0.00025 -0.00018 -0.00043 2.07056 A16 2.10418 0.00001 -0.00010 0.00020 0.00011 2.10428 A17 2.08959 0.00001 0.00018 -0.00011 0.00007 2.08966 A18 2.08941 -0.00002 -0.00008 -0.00009 -0.00017 2.08924 A19 2.09943 0.00002 0.00013 -0.00008 0.00004 2.09947 A20 2.08888 -0.00001 -0.00014 0.00017 0.00003 2.08891 A21 2.09488 -0.00001 0.00001 -0.00009 -0.00007 2.09480 A22 2.08724 0.00002 0.00009 -0.00006 0.00003 2.08728 A23 2.09787 -0.00001 0.00004 -0.00011 -0.00007 2.09779 A24 2.09806 -0.00001 -0.00013 0.00017 0.00004 2.09810 A25 2.09479 0.00002 -0.00011 0.00013 0.00002 2.09481 A26 2.09729 -0.00001 0.00001 -0.00003 -0.00001 2.09728 A27 2.09109 -0.00001 0.00010 -0.00011 -0.00001 2.09108 A28 2.10971 0.00004 0.00024 -0.00001 0.00023 2.10993 A29 2.08592 -0.00004 -0.00028 -0.00015 -0.00043 2.08549 A30 2.08754 0.00000 0.00004 0.00016 0.00021 2.08775 A31 1.89776 0.00010 0.00058 -0.00057 0.00001 1.89777 A32 2.11937 0.00008 -0.00011 0.00029 0.00019 2.11956 A33 2.08744 -0.00004 -0.00018 0.00011 -0.00007 2.08737 A34 2.07632 -0.00005 0.00028 -0.00041 -0.00013 2.07619 A35 2.10027 0.00000 -0.00003 0.00006 0.00002 2.10030 A36 2.08138 -0.00005 -0.00053 -0.00011 -0.00064 2.08074 A37 2.10149 0.00005 0.00055 0.00005 0.00061 2.10210 A38 2.10146 0.00001 -0.00026 0.00025 -0.00001 2.10145 A39 2.08746 0.00003 0.00031 0.00000 0.00032 2.08778 A40 2.09426 -0.00004 -0.00005 -0.00025 -0.00031 2.09396 A41 2.08683 0.00003 0.00032 -0.00023 0.00009 2.08692 A42 2.09891 -0.00002 -0.00024 0.00016 -0.00008 2.09883 A43 2.09741 -0.00001 -0.00009 0.00007 -0.00001 2.09739 A44 2.09383 0.00001 0.00004 -0.00005 -0.00000 2.09383 A45 2.09752 -0.00002 -0.00003 -0.00009 -0.00012 2.09739 A46 2.09176 0.00001 -0.00001 0.00014 0.00013 2.09189 A47 2.10757 0.00000 -0.00036 0.00038 0.00002 2.10759 A48 2.08922 0.00000 0.00011 -0.00017 -0.00006 2.08916 A49 2.08634 -0.00001 0.00024 -0.00021 0.00003 2.08637 A50 1.85800 0.00002 -0.00033 0.00029 -0.00005 1.85795 D1 1.01037 0.00007 0.00306 -0.00040 0.00266 1.01303 D2 -3.11562 0.00008 0.00386 -0.00070 0.00316 -3.11247 D3 -1.09651 -0.00002 0.00234 -0.00089 0.00146 -1.09505 D4 -1.14979 -0.00000 0.00326 -0.00233 0.00093 -1.14887 D5 1.00740 0.00001 0.00405 -0.00262 0.00143 1.00882 D6 3.02651 -0.00010 0.00253 -0.00281 -0.00027 3.02623 D7 3.07231 0.00008 0.00263 -0.00021 0.00243 3.07473 D8 -1.05369 0.00009 0.00343 -0.00050 0.00293 -1.05076 D9 0.96542 -0.00002 0.00191 -0.00069 0.00123 0.96665 D10 -1.71924 -0.00008 -0.00511 0.00117 -0.00394 -1.72318 D11 1.41112 -0.00009 -0.00552 0.00033 -0.00520 1.40592 D12 0.44986 0.00000 -0.00452 0.00205 -0.00248 0.44738 D13 -2.70297 -0.00001 -0.00494 0.00121 -0.00373 -2.70670 D14 2.53352 -0.00000 -0.00356 0.00119 -0.00237 2.53115 D15 -0.61931 -0.00001 -0.00398 0.00035 -0.00362 -0.62293 D16 -0.88032 0.00005 0.00146 -0.00030 0.00116 -0.87916 D17 -3.07252 -0.00002 0.00133 -0.00088 0.00045 -3.07207 D18 1.13736 -0.00006 0.00066 -0.00136 -0.00070 1.13667 D19 1.36667 0.00000 -0.00207 -0.00630 -0.00837 1.35830 D20 -1.77869 -0.00001 -0.00312 -0.00606 -0.00919 -1.78788 D21 -0.71008 -0.00005 -0.00297 -0.00634 -0.00930 -0.71939 D22 2.42774 -0.00006 -0.00402 -0.00610 -0.01013 2.41761 D23 -2.82449 0.00005 -0.00204 -0.00606 -0.00809 -2.83258 D24 0.31333 0.00004 -0.00309 -0.00582 -0.00891 0.30442 D25 -2.98546 -0.00004 0.00564 0.01380 0.01945 -2.96601 D26 -0.79088 0.00023 0.00806 0.01370 0.02175 -0.76913 D27 1.31217 0.00013 0.00757 0.01381 0.02139 1.33356 D28 -3.14059 -0.00000 0.00017 -0.00071 -0.00054 -3.14112 D29 -0.00130 0.00001 0.00071 -0.00079 -0.00008 -0.00137 D30 0.00474 0.00001 0.00122 -0.00094 0.00027 0.00502 D31 -3.13915 0.00003 0.00176 -0.00103 0.00073 -3.13842 D32 3.13648 0.00000 0.00004 0.00055 0.00059 3.13707 D33 0.00042 -0.00000 -0.00007 0.00042 0.00035 0.00077 D34 -0.00878 -0.00001 -0.00098 0.00078 -0.00020 -0.00898 D35 3.13835 -0.00001 -0.00109 0.00065 -0.00044 3.13791 D36 0.00140 -0.00000 -0.00047 0.00037 -0.00010 0.00130 D37 3.14051 -0.00001 -0.00050 0.00016 -0.00034 3.14017 D38 -3.13789 -0.00002 -0.00101 0.00045 -0.00055 -3.13844 D39 0.00122 -0.00002 -0.00104 0.00025 -0.00080 0.00042 D40 -0.00363 -0.00001 -0.00054 0.00038 -0.00016 -0.00379 D41 -3.14000 -0.00001 -0.00038 -0.00030 -0.00067 -3.14067 D42 3.14046 -0.00000 -0.00051 0.00059 0.00008 3.14054 D43 0.00409 -0.00001 -0.00034 -0.00009 -0.00043 0.00366 D44 -0.00036 0.00001 0.00078 -0.00055 0.00024 -0.00012 D45 -3.13698 0.00001 0.00077 -0.00031 0.00046 -3.13653 D46 3.13601 0.00002 0.00062 0.00013 0.00075 3.13675 D47 -0.00061 0.00002 0.00060 0.00037 0.00096 0.00035 D48 0.00665 -0.00000 -0.00001 -0.00004 -0.00005 0.00660 D49 -3.14048 0.00000 0.00009 0.00009 0.00019 -3.14029 D50 -3.13989 -0.00000 0.00000 -0.00027 -0.00027 -3.14016 D51 -0.00384 0.00000 0.00011 -0.00014 -0.00003 -0.00387 D52 3.12403 -0.00004 -0.00185 -0.00063 -0.00248 3.12155 D53 -0.02733 -0.00005 -0.00290 -0.00057 -0.00346 -0.03079 D54 -0.00640 -0.00003 -0.00143 0.00020 -0.00123 -0.00763 D55 3.12543 -0.00004 -0.00248 0.00026 -0.00222 3.12321 D56 -3.11732 0.00003 0.00190 0.00029 0.00218 -3.11514 D57 0.03474 0.00006 0.00304 0.00073 0.00376 0.03850 D58 0.01331 0.00003 0.00149 -0.00052 0.00096 0.01428 D59 -3.11781 0.00006 0.00263 -0.00008 0.00254 -3.11527 D60 -0.00353 0.00001 0.00003 0.00023 0.00026 -0.00327 D61 3.13653 0.00002 0.00052 0.00009 0.00061 3.13714 D62 -3.13524 0.00002 0.00109 0.00017 0.00126 -3.13398 D63 0.00482 0.00003 0.00158 0.00004 0.00162 0.00644 D64 0.00667 0.00002 0.00135 -0.00035 0.00100 0.00767 D65 3.13880 0.00002 0.00051 0.00028 0.00079 3.13959 D66 -3.13338 0.00001 0.00085 -0.00021 0.00064 -3.13274 D67 -0.00126 0.00001 0.00001 0.00042 0.00043 -0.00083 D68 0.00019 -0.00003 -0.00129 0.00003 -0.00127 -0.00108 D69 3.12852 -0.00002 -0.00129 0.00024 -0.00105 3.12747 D70 -3.13195 -0.00002 -0.00045 -0.00060 -0.00105 -3.13300 D71 -0.00362 -0.00002 -0.00045 -0.00039 -0.00084 -0.00446 D72 -0.01027 0.00000 -0.00013 0.00041 0.00028 -0.00999 D73 3.12086 -0.00003 -0.00126 -0.00003 -0.00129 3.11957 D74 -3.13865 -0.00000 -0.00013 0.00020 0.00007 -3.13858 D75 -0.00751 -0.00003 -0.00127 -0.00024 -0.00151 -0.00902 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.033162 0.001800 NO RMS Displacement 0.006743 0.001200 NO Predicted change in Energy=-3.432204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070251 0.058025 -0.071447 2 6 0 0.061512 0.088706 1.479260 3 6 0 1.418427 0.028817 2.147732 4 6 0 2.249040 1.149750 2.224329 5 6 0 3.491538 1.068239 2.843453 6 6 0 3.923789 -0.134296 3.393975 7 6 0 3.103376 -1.255038 3.325667 8 6 0 1.859366 -1.170168 2.710238 9 1 0 1.224430 -2.047877 2.661745 10 1 0 3.428730 -2.195006 3.755465 11 1 0 4.891893 -0.195840 3.876799 12 1 0 4.124841 1.946269 2.893615 13 1 0 1.923635 2.088838 1.796852 14 8 0 -0.649604 1.296691 1.794162 15 1 0 -0.561454 1.470704 2.738104 16 1 0 -0.525141 -0.776671 1.808774 17 6 0 0.744885 -1.170321 -0.634441 18 6 0 2.065737 -1.135381 -1.078432 19 6 0 2.672191 -2.286476 -1.570928 20 6 0 1.969205 -3.485653 -1.622329 21 6 0 0.648757 -3.526762 -1.185800 22 6 0 0.041257 -2.373749 -0.701049 23 1 0 -0.995447 -2.408939 -0.381550 24 1 0 0.087817 -4.452809 -1.233714 25 1 0 2.443387 -4.380403 -2.008147 26 1 0 3.698432 -2.245153 -1.916933 27 1 0 2.609477 -0.201089 -1.044727 28 8 0 0.680516 1.227295 -0.595383 29 1 0 0.256816 1.976779 -0.157350 30 1 0 -0.987816 0.038232 -0.365379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551035 0.000000 3 C 2.596765 1.513823 0.000000 4 C 3.348070 2.542877 1.397239 0.000000 5 C 4.606776 3.819108 2.421201 1.390597 0.000000 6 C 5.186125 4.316601 2.802956 2.412806 1.391405 7 C 4.739659 3.803657 2.423812 2.779540 2.404333 8 C 3.528054 2.516417 1.395853 2.402078 2.773481 9 H 3.638309 2.704744 2.148140 3.386146 3.857846 10 H 5.567835 4.662039 3.401692 3.863087 3.388876 11 H 6.237093 5.400162 3.886529 3.394988 2.150975 12 H 5.366261 4.686319 3.399653 2.144998 1.083755 13 H 3.324121 2.751163 2.149892 1.081901 2.143668 14 O 2.352229 1.436689 2.451381 2.934070 4.278114 15 H 3.207537 1.970455 2.519426 2.875039 4.074288 16 H 2.141597 1.096183 2.131000 3.402919 4.539599 17 C 1.510274 2.553405 3.103558 3.977157 4.964977 18 C 2.533812 3.472333 3.490344 4.020405 4.719113 19 C 3.809885 4.664845 4.556417 5.137186 5.604659 20 C 4.309166 5.102469 5.183456 6.030095 6.557335 21 C 3.798309 4.529792 4.934265 6.004969 6.740202 22 C 2.512123 3.289048 3.972967 5.084012 6.026210 23 H 2.705140 3.289074 4.262242 5.475543 6.528740 24 H 4.658196 5.290205 5.769720 6.929474 7.660977 25 H 5.392794 6.148844 6.145169 6.966651 7.370506 26 H 4.676981 5.496200 5.185640 5.547626 5.803675 27 H 2.731682 3.598141 3.415150 3.555476 4.184156 28 O 1.419199 2.446159 3.083106 3.227547 4.444405 29 H 1.929716 2.506283 3.233775 3.213304 4.504852 30 H 1.098314 2.122812 3.479342 4.291771 5.605545 6 7 8 9 10 6 C 0.000000 7 C 1.390613 0.000000 8 C 2.408810 1.390509 0.000000 9 H 3.388877 2.144720 1.084375 0.000000 10 H 2.149950 1.083569 2.146088 2.465118 0.000000 11 H 1.083574 2.150451 3.392108 4.284470 2.480370 12 H 2.149310 3.387983 3.857225 4.941594 4.286901 13 H 3.390241 3.861420 3.385192 4.283613 4.944976 14 O 5.052034 4.789748 3.635866 3.930756 5.715895 15 H 4.808700 4.604984 3.582647 3.946597 5.513077 16 H 4.766391 3.961809 2.579409 2.324763 4.629727 17 C 5.235161 4.610001 3.525471 3.444548 5.246358 18 C 4.945397 4.526268 3.794446 3.940733 5.132944 19 C 5.554155 5.022592 4.498357 4.479784 5.380630 20 C 6.341553 5.544786 4.913723 4.579867 5.719846 21 C 6.573355 5.615979 4.711499 4.161984 5.823909 22 C 6.071113 5.180977 4.048581 3.579731 5.600663 23 H 6.605109 5.645821 4.386761 3.784160 6.060858 24 H 7.401333 6.333031 5.428524 4.717010 6.414925 25 H 7.028794 6.217159 5.736711 5.360451 6.242282 26 H 5.719462 5.368358 5.093964 5.208061 5.679027 27 H 4.629681 4.522730 3.949879 4.366569 5.262007 28 O 5.318621 5.235156 4.250253 4.650966 6.180186 29 H 5.524060 5.538858 4.549122 5.008137 6.540256 30 H 6.187598 5.659878 4.361892 4.290614 6.440076 11 12 13 14 15 11 H 0.000000 12 H 2.478639 0.000000 13 H 4.284447 2.463436 0.000000 14 O 6.105179 4.942274 2.692408 0.000000 15 H 5.814894 4.712930 2.728317 0.963887 0.000000 16 H 5.827379 5.496691 3.769321 2.077145 2.432214 17 C 6.204722 5.795206 4.233527 3.732138 4.478347 18 C 5.781367 5.432645 4.322388 4.641104 5.315991 19 C 6.243041 6.321271 5.571862 5.932726 6.568152 20 C 7.043109 7.385547 6.539712 6.434391 7.069872 21 C 7.397916 7.660213 6.485098 5.816495 6.468099 22 C 7.016313 6.946928 5.449544 4.491713 5.193347 23 H 7.595533 7.477425 5.787614 4.311035 4.997222 24 H 8.204771 8.618619 7.439603 6.539768 7.161347 25 H 7.624851 8.178102 7.523247 7.500236 8.111192 26 H 6.260300 6.394624 5.977088 6.724753 7.322813 27 H 5.425022 4.734766 3.713316 4.574302 5.211478 28 O 6.305666 4.955140 2.830264 2.735682 3.565652 29 H 6.517559 4.926554 2.570944 2.256660 3.051120 30 H 7.254092 6.356171 4.166147 2.522245 3.444614 16 17 18 19 20 16 H 0.000000 17 C 2.781587 0.000000 18 C 3.895803 1.393916 0.000000 19 C 4.891302 2.416055 1.391171 0.000000 20 C 5.033171 2.799222 2.414316 1.390992 0.000000 21 C 4.231846 2.421994 2.781738 2.404354 1.391340 22 C 3.028312 1.395624 2.403017 2.772385 2.408749 23 H 2.771824 2.151019 3.387985 3.857614 3.389396 24 H 4.811075 3.400822 3.865438 3.389056 2.150821 25 H 6.030583 3.882861 3.396640 2.151289 1.083643 26 H 5.820301 3.394627 2.144847 1.083789 2.148455 27 H 4.277802 2.141133 1.081523 2.151665 3.395871 28 O 3.354021 2.398798 2.781081 4.155122 4.992716 29 H 3.472547 3.220259 3.715660 5.099763 5.909027 30 H 2.367504 2.129613 3.348135 4.500364 4.768823 21 22 23 24 25 21 C 0.000000 22 C 1.390497 0.000000 23 H 2.144704 1.085391 0.000000 24 H 1.083749 2.146716 2.465167 0.000000 25 H 2.150733 3.391960 4.284631 2.480665 0.000000 26 H 3.387860 3.856143 4.941328 4.286849 2.478458 27 H 3.863215 3.381467 4.279005 4.946879 4.292137 28 O 4.790685 3.658870 4.009585 5.746506 6.045651 29 H 5.612512 4.389665 4.566503 6.521251 6.972826 30 H 4.007574 2.643732 2.447236 4.698983 5.830625 26 27 28 29 30 26 H 0.000000 27 H 2.474827 0.000000 28 O 4.786670 2.441942 0.000000 29 H 5.724121 3.326494 0.965982 0.000000 30 H 5.438943 3.668693 2.061578 2.313082 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.565078 1.700130 0.123330 2 6 0 -0.658769 1.411206 -0.784652 3 6 0 -1.455050 0.169902 -0.442948 4 6 0 -2.359234 0.147958 0.622062 5 6 0 -3.078267 -1.005549 0.915616 6 6 0 -2.903952 -2.154861 0.150957 7 6 0 -2.008672 -2.142535 -0.913057 8 6 0 -1.294132 -0.986637 -1.207755 9 1 0 -0.598622 -0.983973 -2.039697 10 1 0 -1.869147 -3.030912 -1.517575 11 1 0 -3.465675 -3.052574 0.380547 12 1 0 -3.774890 -1.007075 1.745820 13 1 0 -2.500040 1.035394 1.224672 14 8 0 -1.446574 2.608853 -0.689356 15 1 0 -2.303632 2.449169 -1.100490 16 1 0 -0.275961 1.306445 -1.806464 17 6 0 1.566373 0.569665 0.142943 18 6 0 1.589542 -0.363252 1.178380 19 6 0 2.506424 -1.409384 1.161268 20 6 0 3.407454 -1.538638 0.109461 21 6 0 3.393606 -0.608106 -0.924824 22 6 0 2.481876 0.441530 -0.902620 23 1 0 2.490799 1.175115 -1.702524 24 1 0 4.099951 -0.691990 -1.742474 25 1 0 4.121849 -2.353391 0.099525 26 1 0 2.516963 -2.125794 1.974437 27 1 0 0.893387 -0.258136 1.999361 28 8 0 0.150892 2.001621 1.446839 29 1 0 -0.530920 2.681796 1.371899 30 1 0 1.047736 2.583557 -0.315864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7598152 0.4302970 0.3407901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.2378907610 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000689 -0.000718 0.000851 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568608812 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0041 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 0.000070486 0.000119787 -0.000304716 2 6 0.000157388 -0.000104565 0.000143873 3 6 -0.000084101 -0.000027121 -0.000037788 4 6 0.000033018 0.000002630 0.000037840 5 6 -0.000026857 -0.000005816 -0.000004248 6 6 -0.000004072 0.000000118 -0.000001801 7 6 -0.000021427 0.000007006 -0.000015395 8 6 0.000062606 -0.000010833 0.000013366 9 1 0.000005970 -0.000002683 0.000004622 10 1 -0.000001381 -0.000004166 0.000005903 11 1 -0.000000065 -0.000003035 -0.000004719 12 1 -0.000007266 -0.000000537 -0.000003694 13 1 0.000015505 0.000008704 -0.000005055 14 8 -0.000193718 0.000009493 0.000073738 15 1 0.000059584 0.000061132 -0.000029894 16 1 -0.000024333 0.000050612 0.000002414 17 6 -0.000024235 0.000053763 0.000033083 18 6 0.000000428 -0.000025864 -0.000053936 19 6 -0.000014777 0.000033940 0.000016859 20 6 -0.000018274 -0.000004779 -0.000013744 21 6 0.000006144 0.000018661 -0.000001807 22 6 0.000011146 -0.000001574 0.000043980 23 1 -0.000013610 -0.000012956 -0.000013754 24 1 -0.000005709 0.000006053 0.000001785 25 1 0.000009454 0.000006428 0.000017188 26 1 0.000003259 0.000000612 -0.000006964 27 1 0.000019217 0.000018703 0.000003158 28 8 0.000025238 -0.000127047 0.000101585 29 1 -0.000019437 -0.000042052 -0.000031270 30 1 -0.000020181 -0.000024612 0.000029391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304716 RMS 0.000056546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178728 RMS 0.000029253 Search for a local minimum. Step number 11 out of a maximum of 166 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 5 6 7 8 9 10 11 DE= -8.82D-06 DEPred=-3.43D-06 R= 2.57D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 3.1833D+00 1.3457D-01 Trust test= 2.57D+00 RLast= 4.49D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00422 0.00500 0.00540 0.00952 Eigenvalues --- 0.01907 0.01912 0.02672 0.02817 0.02832 Eigenvalues --- 0.02834 0.02838 0.02843 0.02850 0.02852 Eigenvalues --- 0.02858 0.02861 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02868 0.02875 0.04658 0.05328 Eigenvalues --- 0.05629 0.06700 0.08375 0.08516 0.15773 Eigenvalues --- 0.15984 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16031 0.16082 Eigenvalues --- 0.17270 0.18919 0.20052 0.21302 0.21961 Eigenvalues --- 0.22007 0.22009 0.22045 0.22676 0.23497 Eigenvalues --- 0.23731 0.25084 0.25930 0.28361 0.31600 Eigenvalues --- 0.31683 0.32049 0.32758 0.33109 0.33240 Eigenvalues --- 0.33252 0.33264 0.33276 0.33293 0.33308 Eigenvalues --- 0.33343 0.33417 0.33631 0.42998 0.45080 Eigenvalues --- 0.50395 0.50415 0.50487 0.50653 0.52259 Eigenvalues --- 0.56053 0.56335 0.56491 0.56729 0.56797 Eigenvalues --- 0.56885 0.56965 0.59577 0.60117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.16018581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52215 -0.24814 -0.87852 0.57394 0.16080 RFO-DIIS coefs: -0.13022 Iteration 1 RMS(Cart)= 0.00441530 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93103 0.00018 0.00032 0.00065 0.00097 2.93200 R2 2.85400 -0.00010 -0.00005 -0.00030 -0.00036 2.85365 R3 2.68190 -0.00016 -0.00042 -0.00035 -0.00077 2.68112 R4 2.07551 0.00001 -0.00037 0.00041 0.00004 2.07555 R5 2.86071 -0.00003 -0.00130 0.00071 -0.00059 2.86012 R6 2.71495 0.00014 0.00081 -0.00010 0.00071 2.71566 R7 2.07149 -0.00003 -0.00004 -0.00008 -0.00011 2.07137 R8 2.64040 0.00002 0.00005 0.00017 0.00022 2.64062 R9 2.63778 0.00003 -0.00019 0.00021 0.00002 2.63780 R10 2.62785 -0.00003 -0.00055 0.00031 -0.00024 2.62761 R11 2.04450 0.00000 0.00010 -0.00008 0.00002 2.04451 R12 2.62937 -0.00001 -0.00014 0.00012 -0.00002 2.62935 R13 2.04800 -0.00000 -0.00009 0.00008 -0.00002 2.04798 R14 2.62788 -0.00002 -0.00044 0.00026 -0.00017 2.62771 R15 2.04766 -0.00000 -0.00007 0.00006 -0.00001 2.04765 R16 2.62768 -0.00003 -0.00028 0.00019 -0.00009 2.62759 R17 2.04765 0.00001 -0.00010 0.00010 0.00001 2.04765 R18 2.04917 -0.00000 0.00002 -0.00003 -0.00001 2.04916 R19 1.82148 -0.00001 -0.00029 0.00021 -0.00009 1.82140 R20 2.63412 0.00001 0.00017 -0.00004 0.00013 2.63425 R21 2.63735 -0.00001 -0.00037 0.00027 -0.00010 2.63725 R22 2.62893 -0.00004 -0.00062 0.00037 -0.00025 2.62868 R23 2.04378 0.00003 0.00006 -0.00000 0.00006 2.04384 R24 2.62859 0.00000 -0.00024 0.00024 0.00000 2.62860 R25 2.04806 0.00001 -0.00010 0.00011 0.00001 2.04807 R26 2.62925 -0.00000 -0.00048 0.00031 -0.00018 2.62908 R27 2.04779 -0.00001 -0.00008 0.00006 -0.00002 2.04777 R28 2.62766 -0.00002 -0.00024 0.00019 -0.00005 2.62761 R29 2.04799 -0.00000 -0.00010 0.00010 -0.00001 2.04798 R30 2.05109 0.00001 -0.00008 0.00010 0.00002 2.05111 R31 1.82544 -0.00004 0.00001 -0.00005 -0.00003 1.82541 A1 1.97284 0.00001 0.00013 -0.00044 -0.00031 1.97253 A2 1.93395 0.00001 0.00021 -0.00039 -0.00018 1.93377 A3 1.83640 -0.00003 -0.00263 0.00189 -0.00074 1.83567 A4 1.91813 -0.00004 0.00086 -0.00070 0.00016 1.91829 A5 1.89221 0.00001 0.00078 -0.00041 0.00036 1.89257 A6 1.90741 0.00004 0.00055 0.00017 0.00073 1.90814 A7 2.02156 -0.00002 0.00079 -0.00039 0.00040 2.02196 A8 1.81168 -0.00001 -0.00048 0.00034 -0.00015 1.81153 A9 1.86287 0.00002 -0.00039 0.00037 -0.00004 1.86283 A10 1.96074 0.00005 0.00046 0.00004 0.00050 1.96125 A11 1.89203 -0.00001 -0.00010 0.00021 0.00011 1.89213 A12 1.91027 -0.00004 -0.00035 -0.00059 -0.00094 1.90933 A13 2.12389 0.00003 -0.00020 0.00032 0.00012 2.12401 A14 2.08872 0.00000 0.00024 -0.00012 0.00012 2.08884 A15 2.07056 -0.00003 -0.00004 -0.00020 -0.00024 2.07033 A16 2.10428 0.00000 -0.00021 0.00024 0.00003 2.10432 A17 2.08966 0.00001 0.00010 -0.00002 0.00008 2.08974 A18 2.08924 -0.00002 0.00011 -0.00022 -0.00011 2.08913 A19 2.09947 0.00001 0.00019 -0.00010 0.00009 2.09956 A20 2.08891 -0.00001 -0.00021 0.00013 -0.00008 2.08883 A21 2.09480 -0.00000 0.00002 -0.00003 -0.00001 2.09479 A22 2.08728 -0.00000 0.00008 -0.00010 -0.00003 2.08725 A23 2.09779 0.00000 -0.00002 0.00003 0.00001 2.09780 A24 2.09810 -0.00000 -0.00006 0.00008 0.00002 2.09812 A25 2.09481 -0.00000 -0.00018 0.00015 -0.00003 2.09478 A26 2.09728 0.00000 0.00008 -0.00004 0.00004 2.09732 A27 2.09108 -0.00000 0.00010 -0.00011 -0.00001 2.09107 A28 2.10993 0.00002 0.00016 0.00001 0.00017 2.11010 A29 2.08549 -0.00000 -0.00018 0.00008 -0.00010 2.08539 A30 2.08775 -0.00002 0.00002 -0.00008 -0.00007 2.08768 A31 1.89777 0.00004 0.00133 -0.00096 0.00037 1.89814 A32 2.11956 -0.00001 0.00016 -0.00016 0.00000 2.11956 A33 2.08737 -0.00000 -0.00014 0.00012 -0.00002 2.08735 A34 2.07619 0.00002 -0.00003 0.00004 0.00001 2.07621 A35 2.10030 -0.00001 0.00000 -0.00004 -0.00004 2.10025 A36 2.08074 0.00001 0.00016 -0.00020 -0.00004 2.08070 A37 2.10210 -0.00000 -0.00016 0.00024 0.00008 2.10218 A38 2.10145 -0.00000 -0.00008 0.00010 0.00002 2.10147 A39 2.08778 0.00000 0.00022 -0.00013 0.00009 2.08787 A40 2.09396 -0.00000 -0.00014 0.00003 -0.00011 2.09385 A41 2.08692 0.00001 0.00017 -0.00015 0.00002 2.08694 A42 2.09883 -0.00001 -0.00014 0.00006 -0.00008 2.09875 A43 2.09739 0.00001 -0.00003 0.00009 0.00006 2.09746 A44 2.09383 0.00001 -0.00002 0.00004 0.00002 2.09385 A45 2.09739 0.00001 -0.00005 0.00007 0.00002 2.09741 A46 2.09189 -0.00001 0.00008 -0.00011 -0.00004 2.09185 A47 2.10759 -0.00002 -0.00004 0.00001 -0.00004 2.10755 A48 2.08916 0.00002 0.00008 0.00009 0.00016 2.08932 A49 2.08637 -0.00001 -0.00004 -0.00009 -0.00013 2.08624 A50 1.85795 -0.00004 0.00062 -0.00100 -0.00038 1.85757 D1 1.01303 -0.00003 0.00148 -0.00094 0.00054 1.01357 D2 -3.11247 0.00002 0.00220 -0.00088 0.00131 -3.11115 D3 -1.09505 -0.00002 0.00141 -0.00123 0.00018 -1.09488 D4 -1.14887 0.00001 0.00009 0.00061 0.00070 -1.14817 D5 1.00882 0.00005 0.00081 0.00067 0.00147 1.01029 D6 3.02623 0.00001 0.00002 0.00031 0.00033 3.02657 D7 3.07473 -0.00003 0.00084 -0.00048 0.00035 3.07509 D8 -1.05076 0.00001 0.00155 -0.00043 0.00113 -1.04964 D9 0.96665 -0.00002 0.00077 -0.00078 -0.00001 0.96664 D10 -1.72318 -0.00003 -0.00640 0.00061 -0.00578 -1.72896 D11 1.40592 -0.00002 -0.00641 0.00045 -0.00596 1.39996 D12 0.44738 -0.00003 -0.00537 -0.00075 -0.00613 0.44125 D13 -2.70670 -0.00003 -0.00539 -0.00091 -0.00630 -2.71301 D14 2.53115 -0.00000 -0.00373 -0.00120 -0.00493 2.52622 D15 -0.62293 -0.00000 -0.00375 -0.00136 -0.00511 -0.62804 D16 -0.87916 -0.00002 -0.00149 -0.00258 -0.00407 -0.88323 D17 -3.07207 -0.00002 -0.00243 -0.00123 -0.00366 -3.07573 D18 1.13667 -0.00002 -0.00423 -0.00041 -0.00464 1.13203 D19 1.35830 0.00001 -0.00248 0.00012 -0.00237 1.35593 D20 -1.78788 0.00001 -0.00370 0.00115 -0.00256 -1.79044 D21 -0.71939 -0.00000 -0.00278 -0.00007 -0.00286 -0.72225 D22 2.41761 -0.00000 -0.00401 0.00096 -0.00305 2.41456 D23 -2.83258 0.00002 -0.00257 0.00049 -0.00207 -2.83465 D24 0.30442 0.00002 -0.00379 0.00153 -0.00226 0.30216 D25 -2.96601 0.00005 0.00978 0.00122 0.01100 -2.95501 D26 -0.76913 0.00005 0.01071 0.00099 0.01169 -0.75744 D27 1.33356 0.00005 0.01063 0.00088 0.01151 1.34506 D28 -3.14112 -0.00000 -0.00112 0.00074 -0.00038 -3.14150 D29 -0.00137 -0.00000 -0.00061 0.00001 -0.00060 -0.00197 D30 0.00502 -0.00000 0.00009 -0.00028 -0.00019 0.00483 D31 -3.13842 -0.00000 0.00060 -0.00101 -0.00041 -3.13883 D32 3.13707 0.00000 0.00118 -0.00078 0.00039 3.13746 D33 0.00077 -0.00000 0.00075 -0.00059 0.00016 0.00093 D34 -0.00898 0.00000 -0.00001 0.00022 0.00021 -0.00877 D35 3.13791 -0.00000 -0.00043 0.00041 -0.00003 3.13788 D36 0.00130 0.00000 0.00003 0.00007 0.00010 0.00140 D37 3.14017 -0.00000 -0.00011 -0.00003 -0.00014 3.14003 D38 -3.13844 0.00000 -0.00048 0.00080 0.00032 -3.13812 D39 0.00042 0.00000 -0.00062 0.00071 0.00008 0.00051 D40 -0.00379 -0.00000 -0.00024 0.00021 -0.00003 -0.00382 D41 -3.14067 -0.00000 -0.00058 0.00024 -0.00034 -3.14101 D42 3.14054 0.00000 -0.00010 0.00031 0.00021 3.14075 D43 0.00366 0.00000 -0.00044 0.00033 -0.00010 0.00355 D44 -0.00012 0.00000 0.00032 -0.00028 0.00005 -0.00008 D45 -3.13653 0.00000 0.00036 -0.00020 0.00016 -3.13636 D46 3.13675 0.00000 0.00067 -0.00030 0.00036 3.13712 D47 0.00035 0.00000 0.00070 -0.00023 0.00048 0.00083 D48 0.00660 -0.00000 -0.00020 0.00006 -0.00014 0.00646 D49 -3.14029 0.00000 0.00022 -0.00013 0.00009 -3.14019 D50 -3.14016 -0.00000 -0.00024 -0.00001 -0.00025 -3.14042 D51 -0.00387 -0.00000 0.00018 -0.00020 -0.00002 -0.00389 D52 3.12155 -0.00000 -0.00078 0.00010 -0.00068 3.12088 D53 -0.03079 0.00000 -0.00114 0.00054 -0.00060 -0.03139 D54 -0.00763 -0.00000 -0.00076 0.00026 -0.00050 -0.00813 D55 3.12321 0.00000 -0.00112 0.00069 -0.00042 3.12279 D56 -3.11514 0.00000 0.00046 0.00002 0.00047 -3.11466 D57 0.03850 0.00001 0.00175 -0.00054 0.00122 0.03972 D58 0.01428 0.00000 0.00044 -0.00014 0.00030 0.01458 D59 -3.11527 0.00001 0.00174 -0.00069 0.00104 -3.11422 D60 -0.00327 0.00000 0.00013 0.00006 0.00019 -0.00309 D61 3.13714 0.00000 0.00058 -0.00027 0.00032 3.13746 D62 -3.13398 -0.00000 0.00048 -0.00038 0.00011 -3.13387 D63 0.00644 -0.00000 0.00094 -0.00070 0.00024 0.00668 D64 0.00767 0.00000 0.00084 -0.00051 0.00034 0.00801 D65 3.13959 0.00001 0.00089 -0.00023 0.00066 3.14025 D66 -3.13274 0.00000 0.00038 -0.00018 0.00021 -3.13254 D67 -0.00083 0.00001 0.00043 0.00009 0.00053 -0.00030 D68 -0.00108 -0.00000 -0.00116 0.00063 -0.00054 -0.00162 D69 3.12747 -0.00000 -0.00065 0.00033 -0.00032 3.12715 D70 -3.13300 -0.00001 -0.00121 0.00036 -0.00086 -3.13386 D71 -0.00446 -0.00001 -0.00070 0.00006 -0.00064 -0.00510 D72 -0.00999 0.00000 0.00052 -0.00031 0.00022 -0.00977 D73 3.11957 -0.00000 -0.00077 0.00025 -0.00052 3.11905 D74 -3.13858 -0.00000 0.00001 -0.00001 0.00000 -3.13858 D75 -0.00902 -0.00001 -0.00128 0.00054 -0.00074 -0.00976 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.021958 0.001800 NO RMS Displacement 0.004416 0.001200 NO Predicted change in Energy=-1.447718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070977 0.058743 -0.072505 2 6 0 0.061657 0.087971 1.478742 3 6 0 1.417790 0.027733 2.148059 4 6 0 2.249499 1.148049 2.223953 5 6 0 3.491190 1.066220 2.844371 6 6 0 3.921899 -0.135925 3.396922 7 6 0 3.100635 -1.255974 3.329328 8 6 0 1.857366 -1.170832 2.712554 9 1 0 1.221710 -2.048051 2.664722 10 1 0 3.424666 -2.195629 3.760817 11 1 0 4.889610 -0.197714 3.880495 12 1 0 4.125272 1.943720 2.893787 13 1 0 1.925608 2.086857 1.794696 14 8 0 -0.650930 1.295337 1.794401 15 1 0 -0.555264 1.474320 2.736633 16 1 0 -0.525251 -0.777570 1.807163 17 6 0 0.745381 -1.169312 -0.635899 18 6 0 2.064369 -1.132855 -1.085493 19 6 0 2.670985 -2.283907 -1.577518 20 6 0 1.970116 -3.484557 -1.623130 21 6 0 0.651469 -3.527058 -1.181619 22 6 0 0.043727 -2.374119 -0.697063 23 1 0 -0.991876 -2.410500 -0.374115 24 1 0 0.092043 -4.454227 -1.225270 25 1 0 2.444745 -4.379435 -2.008078 26 1 0 3.695789 -2.241618 -1.927655 27 1 0 2.606364 -0.197362 -1.056346 28 8 0 0.681913 1.227940 -0.594709 29 1 0 0.255602 1.977045 -0.158599 30 1 0 -0.987219 0.039424 -0.366080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551550 0.000000 3 C 2.597262 1.513509 0.000000 4 C 3.347577 2.542786 1.397357 0.000000 5 C 4.606630 3.818849 2.421217 1.390471 0.000000 6 C 5.186947 4.316365 2.803035 2.412750 1.391393 7 C 4.741284 3.803451 2.423896 2.779499 2.404226 8 C 3.529815 2.516237 1.395866 2.402022 2.773294 9 H 3.640766 2.704600 2.148085 3.386102 3.857654 10 H 5.569899 4.661815 3.401746 3.863049 3.388798 11 H 6.237884 5.399922 3.886604 3.394906 2.150967 12 H 5.365569 4.686055 3.399643 2.144829 1.083747 13 H 3.322551 2.751306 2.150055 1.081910 2.143494 14 O 2.352796 1.437064 2.451835 2.935762 4.279263 15 H 3.207381 1.971001 2.516341 2.869841 4.068408 16 H 2.141975 1.096122 2.130759 3.403082 4.539512 17 C 1.510084 2.553419 3.104106 3.976342 4.964812 18 C 2.533706 3.475137 3.495839 4.023585 4.723938 19 C 3.809608 4.666382 4.560055 5.138790 5.607958 20 C 4.308845 5.101645 5.182964 6.028196 6.556051 21 C 3.798035 4.527012 4.930572 6.000688 6.735786 22 C 2.511898 3.285778 3.968836 5.079709 6.021851 23 H 2.705140 3.284108 4.255917 5.469894 6.522585 24 H 4.657919 5.286224 5.764106 6.923674 7.654509 25 H 5.392461 6.147742 6.144204 6.964287 7.368614 26 H 4.676805 5.498858 5.191404 5.551347 5.809982 27 H 2.731616 3.603279 3.425140 3.563404 4.194658 28 O 1.418790 2.446109 3.082984 3.226231 4.443587 29 H 1.929089 2.507409 3.235918 3.215497 4.507379 30 H 1.098334 2.122702 3.479238 4.291115 5.605127 6 7 8 9 10 6 C 0.000000 7 C 1.390523 0.000000 8 C 2.408669 1.390459 0.000000 9 H 3.388711 2.144632 1.084371 0.000000 10 H 2.149893 1.083572 2.146041 2.464999 0.000000 11 H 1.083571 2.150379 3.391982 4.284313 2.480332 12 H 2.149285 3.387863 3.857029 4.941394 4.286816 13 H 3.390142 3.861387 3.385212 4.283677 4.944946 14 O 5.052460 4.789513 3.635457 3.929692 5.715253 15 H 4.803525 4.601238 3.580250 3.945872 5.509747 16 H 4.766150 3.961428 2.579003 2.324092 4.629201 17 C 5.236583 4.612782 3.528265 3.448648 5.250048 18 C 4.953417 4.536480 3.803874 3.951173 5.144572 19 C 5.560905 5.031737 4.506177 4.489168 5.391999 20 C 6.342217 5.547206 4.915709 4.583594 5.723979 21 C 6.569516 5.612920 4.708564 4.160165 5.821598 22 C 6.067161 5.177524 4.045081 3.577089 5.597795 23 H 6.598454 5.638888 4.379781 3.777017 6.053897 24 H 7.394605 6.326516 5.422500 4.711461 6.408487 25 H 7.028755 6.218850 5.737989 5.363415 6.245751 26 H 5.730288 5.381595 5.104696 5.220006 5.695115 27 H 4.643921 4.538623 3.963995 4.380487 5.278991 28 O 5.318906 5.236231 4.251328 4.652676 6.181758 29 H 5.527034 5.541865 4.551736 5.010579 6.543393 30 H 6.187921 5.660799 4.362840 4.292164 6.441387 11 12 13 14 15 11 H 0.000000 12 H 2.478617 0.000000 13 H 4.284288 2.463130 0.000000 14 O 6.105618 4.943800 2.695376 0.000000 15 H 5.809540 4.706638 2.723449 0.963841 0.000000 16 H 5.827148 5.496684 3.769856 2.076753 2.436355 17 C 6.206163 5.794248 4.231238 3.732364 4.478219 18 C 5.789432 5.435743 4.322187 4.643572 5.316812 19 C 6.250153 6.323001 5.570547 5.934302 6.568474 20 C 7.043911 7.383321 6.536374 6.434034 7.069338 21 C 7.394009 7.655433 6.480581 5.814502 6.467046 22 C 7.012372 6.942402 5.445241 4.489415 5.192258 23 H 7.588807 7.471520 5.782878 4.307195 4.995919 24 H 8.197767 8.612043 7.434241 6.536659 7.159843 25 H 7.624923 8.175251 7.519543 7.499672 8.110412 26 H 6.271951 6.399048 5.977051 6.727385 7.323608 27 H 5.439266 4.742875 3.716118 4.578742 5.213167 28 O 6.305922 4.953651 2.827326 2.736578 3.562184 29 H 6.520574 4.928744 2.572225 2.258481 3.048378 30 H 7.254429 6.355363 4.164793 2.521524 3.445626 16 17 18 19 20 16 H 0.000000 17 C 2.781461 0.000000 18 C 3.898695 1.393984 0.000000 19 C 4.892959 2.415971 1.391039 0.000000 20 C 5.032052 2.799100 2.414216 1.390993 0.000000 21 C 4.228140 2.421899 2.781679 2.404290 1.391247 22 C 3.023881 1.395571 2.403041 2.772332 2.408661 23 H 2.764448 2.151079 3.388077 3.857558 3.389253 24 H 4.805675 3.400717 3.865374 3.388998 2.150746 25 H 6.029127 3.882731 3.396487 2.151233 1.083634 26 H 5.823185 3.394610 2.144789 1.083793 2.148390 27 H 4.282913 2.141196 1.081553 2.151619 3.395837 28 O 3.353850 2.398447 2.779462 4.153961 4.992470 29 H 3.473019 3.219823 3.715138 5.099325 5.908765 30 H 2.367251 2.129730 3.347235 4.499767 4.769114 21 22 23 24 25 21 C 0.000000 22 C 1.390472 0.000000 23 H 2.144609 1.085400 0.000000 24 H 1.083745 2.146669 2.464988 0.000000 25 H 2.150679 3.391893 4.284495 2.480642 0.000000 26 H 3.387744 3.856095 4.941276 4.286720 2.478273 27 H 3.863184 3.381488 4.279106 4.946842 4.292044 28 O 4.791180 3.659589 4.011045 5.747398 6.045481 29 H 5.612346 4.389472 4.566530 6.521181 6.972643 30 H 4.008765 2.645295 2.449941 4.700629 5.831024 26 27 28 29 30 26 H 0.000000 27 H 2.474875 0.000000 28 O 4.785188 2.438875 0.000000 29 H 5.723771 3.325670 0.965966 0.000000 30 H 5.438036 3.666930 2.061758 2.311283 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.565574 1.700295 0.122217 2 6 0 -0.658828 1.409882 -0.785422 3 6 0 -1.455072 0.169298 -0.442413 4 6 0 -2.357318 0.147625 0.624400 5 6 0 -3.076728 -1.005280 0.918797 6 6 0 -2.904881 -2.154493 0.153453 7 6 0 -2.011645 -2.142591 -0.912166 8 6 0 -1.296649 -0.987258 -1.207738 9 1 0 -0.602777 -0.984932 -2.041042 10 1 0 -1.874118 -3.030823 -1.517360 11 1 0 -3.466749 -3.051868 0.383990 12 1 0 -3.771639 -1.006522 1.750425 13 1 0 -2.496125 1.034804 1.227870 14 8 0 -1.446318 2.608354 -0.692260 15 1 0 -2.307162 2.445544 -1.094042 16 1 0 -0.276250 1.304190 -1.807159 17 6 0 1.566998 0.570205 0.142257 18 6 0 1.595249 -0.357980 1.181904 19 6 0 2.511598 -1.404404 1.164787 20 6 0 3.407214 -1.538694 0.108994 21 6 0 3.388711 -0.612644 -0.929108 22 6 0 2.477342 0.437279 -0.907134 23 1 0 2.483113 1.167640 -1.710023 24 1 0 4.091051 -0.700279 -1.749805 25 1 0 4.120826 -2.354119 0.098847 26 1 0 2.526045 -2.117303 1.980981 27 1 0 0.903342 -0.248823 2.005983 28 8 0 0.151542 2.002488 1.445176 29 1 0 -0.527989 2.684857 1.369671 30 1 0 1.047248 2.583458 -0.318635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7594504 0.4301256 0.3408830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.1851659710 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000597 -0.000441 0.000038 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -692.568610756 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0041 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 0.000034525 0.000019077 0.000037948 2 6 -0.000102160 -0.000032133 0.000037931 3 6 0.000053563 0.000057114 -0.000016346 4 6 -0.000078932 -0.000015416 -0.000001118 5 6 0.000054797 0.000014488 0.000012375 6 6 0.000044125 0.000026118 -0.000001561 7 6 -0.000015378 -0.000029314 -0.000004929 8 6 -0.000030196 -0.000035280 -0.000004088 9 1 0.000003016 -0.000002842 0.000002910 10 1 0.000000697 -0.000004830 -0.000004580 11 1 -0.000003697 0.000003237 0.000008777 12 1 -0.000000716 0.000003519 0.000002705 13 1 0.000009549 0.000002149 -0.000010633 14 8 -0.000023530 -0.000015872 -0.000062471 15 1 0.000050490 -0.000009124 0.000025182 16 1 0.000002606 0.000005691 0.000008148 17 6 0.000052456 0.000029650 0.000015738 18 6 -0.000064757 0.000068622 0.000010880 19 6 0.000034693 -0.000054671 -0.000014457 20 6 0.000055511 -0.000020083 -0.000022929 21 6 -0.000041816 -0.000004936 0.000023377 22 6 -0.000034568 -0.000022333 -0.000015766 23 1 0.000002546 -0.000009795 0.000020094 24 1 -0.000006153 0.000001297 0.000002010 25 1 -0.000000733 0.000003703 -0.000007309 26 1 0.000002057 0.000009476 -0.000006886 27 1 0.000008638 -0.000007785 0.000017558 28 8 -0.000020980 0.000028668 0.000005391 29 1 0.000018050 -0.000007342 -0.000017290 30 1 -0.000003705 -0.000001056 -0.000040659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102160 RMS 0.000029242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071379 RMS 0.000017138 Search for a local minimum. Step number 12 out of a maximum of 166 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 5 6 7 8 9 10 11 12 DE= -1.94D-06 DEPred=-1.45D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 3.1833D+00 7.9309D-02 Trust test= 1.34D+00 RLast= 2.64D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00336 0.00448 0.00533 0.00904 Eigenvalues --- 0.01902 0.01912 0.02762 0.02819 0.02829 Eigenvalues --- 0.02834 0.02841 0.02843 0.02850 0.02853 Eigenvalues --- 0.02857 0.02860 0.02862 0.02864 0.02864 Eigenvalues --- 0.02864 0.02865 0.02890 0.04701 0.05351 Eigenvalues --- 0.05700 0.06931 0.08353 0.08554 0.15789 Eigenvalues --- 0.15964 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16029 0.16334 Eigenvalues --- 0.17044 0.18644 0.20049 0.21379 0.21954 Eigenvalues --- 0.22000 0.22010 0.22056 0.22474 0.23633 Eigenvalues --- 0.23769 0.25092 0.25805 0.29418 0.31571 Eigenvalues --- 0.31658 0.32087 0.32843 0.33178 0.33240 Eigenvalues --- 0.33252 0.33265 0.33277 0.33295 0.33311 Eigenvalues --- 0.33342 0.33427 0.33795 0.42925 0.44964 Eigenvalues --- 0.50390 0.50414 0.50577 0.50670 0.52235 Eigenvalues --- 0.56272 0.56389 0.56500 0.56674 0.56798 Eigenvalues --- 0.56894 0.57339 0.59525 0.60122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-4.70690461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13045 0.07359 -0.35694 0.41149 -0.28124 RFO-DIIS coefs: -0.00158 0.02423 Iteration 1 RMS(Cart)= 0.00113848 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93200 -0.00001 0.00034 -0.00022 0.00013 2.93213 R2 2.85365 0.00000 0.00011 -0.00011 0.00000 2.85365 R3 2.68112 0.00002 -0.00029 0.00025 -0.00004 2.68109 R4 2.07555 0.00001 0.00004 0.00002 0.00006 2.07561 R5 2.86012 0.00002 -0.00022 0.00020 -0.00002 2.86010 R6 2.71566 -0.00004 0.00011 -0.00011 0.00000 2.71566 R7 2.07137 -0.00000 -0.00001 -0.00000 -0.00001 2.07136 R8 2.64062 -0.00001 0.00012 -0.00010 0.00002 2.64065 R9 2.63780 0.00002 0.00001 0.00002 0.00003 2.63784 R10 2.62761 0.00006 -0.00004 0.00009 0.00005 2.62766 R11 2.04451 0.00000 0.00001 0.00001 0.00002 2.04453 R12 2.62935 0.00001 -0.00001 0.00003 0.00002 2.62937 R13 2.04798 0.00000 0.00002 -0.00002 0.00001 2.04799 R14 2.62771 0.00005 -0.00002 0.00007 0.00005 2.62776 R15 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04766 R16 2.62759 0.00002 0.00000 0.00001 0.00001 2.62760 R17 2.04765 0.00000 0.00001 0.00001 0.00001 2.04767 R18 2.04916 0.00000 -0.00001 0.00001 0.00000 2.04917 R19 1.82140 0.00003 -0.00000 0.00004 0.00004 1.82143 R20 2.63425 -0.00002 0.00007 -0.00008 -0.00002 2.63423 R21 2.63725 0.00005 0.00000 0.00004 0.00004 2.63729 R22 2.62868 0.00007 -0.00004 0.00010 0.00006 2.62875 R23 2.04384 -0.00000 -0.00004 0.00006 0.00001 2.04385 R24 2.62860 0.00001 0.00004 -0.00001 0.00002 2.62862 R25 2.04807 0.00000 0.00001 0.00001 0.00002 2.04809 R26 2.62908 0.00006 -0.00006 0.00013 0.00007 2.62914 R27 2.04777 -0.00000 0.00002 -0.00003 -0.00000 2.04777 R28 2.62761 0.00001 0.00004 -0.00003 0.00001 2.62763 R29 2.04798 0.00000 0.00002 -0.00001 0.00001 2.04799 R30 2.05111 0.00000 0.00000 0.00001 0.00002 2.05112 R31 1.82541 -0.00002 -0.00001 -0.00003 -0.00004 1.82537 A1 1.97253 -0.00003 -0.00013 -0.00003 -0.00016 1.97237 A2 1.93377 0.00002 0.00013 0.00001 0.00014 1.93391 A3 1.83567 0.00003 -0.00019 0.00033 0.00014 1.83581 A4 1.91829 0.00000 0.00046 -0.00041 0.00005 1.91835 A5 1.89257 -0.00001 0.00010 -0.00023 -0.00013 1.89244 A6 1.90814 -0.00001 -0.00042 0.00037 -0.00005 1.90809 A7 2.02196 -0.00006 0.00021 -0.00042 -0.00021 2.02174 A8 1.81153 0.00002 0.00013 -0.00004 0.00009 1.81162 A9 1.86283 0.00003 -0.00014 0.00029 0.00015 1.86298 A10 1.96125 0.00001 -0.00006 0.00002 -0.00004 1.96121 A11 1.89213 0.00001 0.00013 -0.00006 0.00006 1.89220 A12 1.90933 -0.00000 -0.00030 0.00025 -0.00005 1.90928 A13 2.12401 0.00001 0.00006 -0.00000 0.00005 2.12406 A14 2.08884 -0.00002 0.00005 -0.00010 -0.00005 2.08879 A15 2.07033 0.00001 -0.00011 0.00010 -0.00000 2.07033 A16 2.10432 0.00001 0.00007 -0.00006 0.00002 2.10433 A17 2.08974 0.00000 0.00001 0.00006 0.00007 2.08981 A18 2.08913 -0.00001 -0.00008 -0.00001 -0.00009 2.08904 A19 2.09956 -0.00001 -0.00002 -0.00000 -0.00002 2.09955 A20 2.08883 0.00000 0.00002 -0.00003 -0.00000 2.08883 A21 2.09479 0.00001 -0.00001 0.00003 0.00002 2.09481 A22 2.08725 -0.00001 -0.00002 0.00001 -0.00001 2.08724 A23 2.09780 0.00000 -0.00001 0.00002 0.00001 2.09781 A24 2.09812 0.00000 0.00003 -0.00003 0.00000 2.09813 A25 2.09478 0.00001 0.00004 -0.00001 0.00003 2.09481 A26 2.09732 -0.00000 -0.00001 0.00002 0.00001 2.09733 A27 2.09107 -0.00001 -0.00003 -0.00001 -0.00004 2.09104 A28 2.11010 -0.00001 0.00003 -0.00004 -0.00002 2.11009 A29 2.08539 0.00001 -0.00006 0.00009 0.00003 2.08542 A30 2.08768 0.00000 0.00004 -0.00005 -0.00001 2.08767 A31 1.89814 -0.00007 -0.00006 -0.00028 -0.00034 1.89780 A32 2.11956 -0.00000 0.00008 -0.00010 -0.00002 2.11954 A33 2.08735 0.00000 -0.00000 0.00002 0.00001 2.08736 A34 2.07621 0.00000 -0.00008 0.00009 0.00000 2.07621 A35 2.10025 0.00001 0.00001 0.00000 0.00002 2.10027 A36 2.08070 0.00000 -0.00013 0.00012 -0.00000 2.08070 A37 2.10218 -0.00001 0.00012 -0.00012 -0.00001 2.10217 A38 2.10147 -0.00000 0.00005 -0.00005 -0.00000 2.10147 A39 2.08787 -0.00001 0.00003 -0.00006 -0.00002 2.08784 A40 2.09385 0.00001 -0.00008 0.00011 0.00003 2.09387 A41 2.08694 -0.00001 -0.00004 0.00001 -0.00003 2.08691 A42 2.09875 0.00000 0.00002 -0.00003 -0.00001 2.09874 A43 2.09746 0.00001 0.00002 0.00002 0.00004 2.09749 A44 2.09385 0.00000 -0.00000 0.00003 0.00003 2.09388 A45 2.09741 0.00000 -0.00002 0.00006 0.00003 2.09745 A46 2.09185 -0.00001 0.00003 -0.00009 -0.00006 2.09179 A47 2.10755 0.00000 0.00006 -0.00008 -0.00002 2.10754 A48 2.08932 0.00000 -0.00002 0.00006 0.00004 2.08937 A49 2.08624 -0.00000 -0.00005 0.00002 -0.00003 2.08621 A50 1.85757 0.00003 0.00008 0.00009 0.00017 1.85774 D1 1.01357 0.00000 0.00010 -0.00014 -0.00003 1.01354 D2 -3.11115 -0.00001 0.00025 -0.00039 -0.00014 -3.11130 D3 -1.09488 0.00001 -0.00009 -0.00001 -0.00009 -1.09497 D4 -1.14817 0.00000 -0.00051 0.00042 -0.00009 -1.14826 D5 1.01029 -0.00001 -0.00037 0.00016 -0.00020 1.01009 D6 3.02657 0.00001 -0.00070 0.00055 -0.00015 3.02642 D7 3.07509 -0.00000 0.00003 -0.00022 -0.00019 3.07490 D8 -1.04964 -0.00002 0.00018 -0.00048 -0.00030 -1.04994 D9 0.96664 0.00000 -0.00016 -0.00009 -0.00025 0.96639 D10 -1.72896 -0.00001 -0.00134 -0.00016 -0.00150 -1.73047 D11 1.39996 -0.00000 -0.00160 0.00023 -0.00138 1.39858 D12 0.44125 0.00000 -0.00091 -0.00048 -0.00140 0.43986 D13 -2.71301 0.00000 -0.00118 -0.00009 -0.00127 -2.71427 D14 2.52622 -0.00002 -0.00109 -0.00041 -0.00150 2.52472 D15 -0.62804 -0.00002 -0.00135 -0.00002 -0.00137 -0.62942 D16 -0.88323 -0.00002 0.00062 0.00007 0.00069 -0.88254 D17 -3.07573 0.00000 0.00036 0.00040 0.00076 -3.07497 D18 1.13203 0.00002 0.00022 0.00070 0.00091 1.13294 D19 1.35593 -0.00000 -0.00025 -0.00012 -0.00037 1.35556 D20 -1.79044 0.00000 -0.00025 -0.00009 -0.00034 -1.79078 D21 -0.72225 0.00001 -0.00053 0.00022 -0.00031 -0.72255 D22 2.41456 0.00002 -0.00053 0.00026 -0.00027 2.41429 D23 -2.83465 0.00000 -0.00020 -0.00006 -0.00027 -2.83492 D24 0.30216 0.00001 -0.00020 -0.00003 -0.00023 0.30193 D25 -2.95501 0.00005 0.00378 0.00053 0.00431 -2.95071 D26 -0.75744 -0.00001 0.00408 -0.00000 0.00408 -0.75336 D27 1.34506 0.00001 0.00400 0.00011 0.00411 1.34917 D28 -3.14150 0.00000 -0.00006 0.00016 0.00009 -3.14141 D29 -0.00197 -0.00000 0.00003 -0.00022 -0.00019 -0.00216 D30 0.00483 0.00000 -0.00007 0.00013 0.00006 0.00489 D31 -3.13883 -0.00001 0.00003 -0.00025 -0.00022 -3.13905 D32 3.13746 -0.00001 0.00005 -0.00019 -0.00014 3.13733 D33 0.00093 -0.00000 0.00001 -0.00005 -0.00004 0.00089 D34 -0.00877 -0.00000 0.00006 -0.00016 -0.00010 -0.00887 D35 3.13788 0.00000 0.00001 -0.00002 -0.00001 3.13787 D36 0.00140 0.00000 0.00003 -0.00004 -0.00001 0.00140 D37 3.14003 0.00000 -0.00003 0.00002 -0.00001 3.14002 D38 -3.13812 0.00001 -0.00006 0.00034 0.00028 -3.13785 D39 0.00051 0.00001 -0.00012 0.00039 0.00027 0.00078 D40 -0.00382 0.00000 0.00002 -0.00003 -0.00001 -0.00382 D41 -3.14101 0.00000 -0.00012 0.00022 0.00010 -3.14092 D42 3.14075 -0.00000 0.00008 -0.00008 -0.00000 3.14075 D43 0.00355 0.00000 -0.00006 0.00016 0.00010 0.00366 D44 -0.00008 -0.00000 -0.00003 -0.00001 -0.00004 -0.00011 D45 -3.13636 -0.00000 0.00005 -0.00006 -0.00001 -3.13637 D46 3.13712 -0.00001 0.00011 -0.00025 -0.00014 3.13698 D47 0.00083 -0.00001 0.00019 -0.00030 -0.00011 0.00072 D48 0.00646 0.00000 -0.00001 0.00010 0.00009 0.00656 D49 -3.14019 0.00000 0.00004 -0.00004 -0.00000 -3.14020 D50 -3.14042 0.00000 -0.00009 0.00015 0.00006 -3.14035 D51 -0.00389 -0.00000 -0.00004 0.00001 -0.00003 -0.00392 D52 3.12088 0.00001 -0.00043 0.00060 0.00017 3.12105 D53 -0.03139 0.00001 -0.00049 0.00074 0.00025 -0.03114 D54 -0.00813 0.00001 -0.00017 0.00021 0.00004 -0.00808 D55 3.12279 0.00001 -0.00023 0.00035 0.00012 3.12291 D56 -3.11466 -0.00001 0.00034 -0.00045 -0.00011 -3.11477 D57 0.03972 -0.00001 0.00061 -0.00088 -0.00027 0.03945 D58 0.01458 -0.00000 0.00008 -0.00007 0.00002 0.01459 D59 -3.11422 -0.00001 0.00036 -0.00050 -0.00014 -3.11436 D60 -0.00309 -0.00000 0.00009 -0.00011 -0.00002 -0.00311 D61 3.13746 -0.00001 0.00009 -0.00021 -0.00012 3.13734 D62 -3.13387 -0.00001 0.00016 -0.00026 -0.00010 -3.13397 D63 0.00668 -0.00001 0.00016 -0.00036 -0.00020 0.00648 D64 0.00801 -0.00000 0.00006 -0.00013 -0.00006 0.00795 D65 3.14025 -0.00000 0.00016 -0.00022 -0.00006 3.14019 D66 -3.13254 -0.00000 0.00007 -0.00003 0.00004 -3.13250 D67 -0.00030 -0.00000 0.00016 -0.00012 0.00004 -0.00026 D68 -0.00162 0.00001 -0.00015 0.00027 0.00012 -0.00149 D69 3.12715 0.00000 -0.00011 0.00014 0.00003 3.12718 D70 -3.13386 0.00001 -0.00024 0.00036 0.00012 -3.13374 D71 -0.00510 0.00000 -0.00021 0.00023 0.00002 -0.00507 D72 -0.00977 -0.00000 0.00007 -0.00017 -0.00010 -0.00987 D73 3.11905 0.00000 -0.00020 0.00026 0.00006 3.11911 D74 -3.13858 0.00000 0.00004 -0.00004 -0.00000 -3.13858 D75 -0.00976 0.00001 -0.00024 0.00039 0.00015 -0.00960 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-2.260251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070932 0.058948 -0.072671 2 6 0 0.061172 0.087923 1.478647 3 6 0 1.417247 0.027517 2.148046 4 6 0 2.249236 1.147648 2.223850 5 6 0 3.490940 1.065588 2.844276 6 6 0 3.921361 -0.136623 3.396929 7 6 0 3.099794 -1.256490 3.329432 8 6 0 1.856514 -1.171105 2.712705 9 1 0 1.220663 -2.048190 2.664967 10 1 0 3.423584 -2.196205 3.760988 11 1 0 4.889022 -0.198592 3.880584 12 1 0 4.125225 1.942949 2.893599 13 1 0 1.925743 2.086476 1.794306 14 8 0 -0.651319 1.295315 1.794429 15 1 0 -0.552429 1.475889 2.736047 16 1 0 -0.525881 -0.777571 1.806915 17 6 0 0.745542 -1.169093 -0.635848 18 6 0 2.064114 -1.132162 -1.086594 19 6 0 2.670942 -2.283149 -1.578602 20 6 0 1.970678 -3.484213 -1.623018 21 6 0 0.652434 -3.527194 -1.180240 22 6 0 0.044467 -2.374325 -0.695777 23 1 0 -0.990808 -2.411166 -0.371802 24 1 0 0.093426 -4.454666 -1.222902 25 1 0 2.445446 -4.378999 -2.008002 26 1 0 3.695395 -2.240425 -1.929740 27 1 0 2.605667 -0.196379 -1.058294 28 8 0 0.681904 1.228186 -0.594691 29 1 0 0.255996 1.977315 -0.158274 30 1 0 -0.987166 0.039508 -0.366705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551619 0.000000 3 C 2.597139 1.513500 0.000000 4 C 3.347280 2.542827 1.397371 0.000000 5 C 4.606338 3.818910 2.421266 1.390500 0.000000 6 C 5.186731 4.316397 2.803077 2.412772 1.391403 7 C 4.741169 3.803429 2.423904 2.779503 2.404250 8 C 3.529823 2.516208 1.395883 2.402046 2.773348 9 H 3.640957 2.704580 2.148118 3.386137 3.857710 10 H 5.569824 4.661774 3.401751 3.863061 3.388834 11 H 6.237671 5.399956 3.886648 3.394937 2.150982 12 H 5.365213 4.686122 3.399688 2.144855 1.083750 13 H 3.322167 2.751450 2.150119 1.081921 2.143475 14 O 2.352937 1.437066 2.451800 2.935886 4.279399 15 H 3.207054 1.970790 2.514588 2.866952 4.065574 16 H 2.142147 1.096117 2.130794 3.403172 4.539626 17 C 1.510084 2.553339 3.103728 3.975708 4.964098 18 C 2.533685 3.475751 3.496596 4.023784 4.724158 19 C 3.809633 4.666867 4.560574 5.138759 5.607877 20 C 4.308898 5.101636 5.182610 6.027447 6.555043 21 C 3.798061 4.526405 4.929340 5.999312 6.734054 22 C 2.511928 3.284975 3.967455 5.078338 6.020229 23 H 2.705224 3.282723 4.253885 5.468130 6.520509 24 H 4.657923 5.285311 5.762443 6.921960 7.652335 25 H 5.392513 6.147753 6.143883 6.963540 7.367577 26 H 4.676811 5.499626 5.192481 5.551821 5.810572 27 H 2.731580 3.604351 3.426818 3.564536 4.195988 28 O 1.418770 2.446270 3.083008 3.226017 4.443378 29 H 1.929173 2.507443 3.235634 3.214945 4.506819 30 H 1.098365 2.122894 3.479270 4.291066 5.605057 6 7 8 9 10 6 C 0.000000 7 C 1.390550 0.000000 8 C 2.408715 1.390464 0.000000 9 H 3.388750 2.144630 1.084372 0.000000 10 H 2.149930 1.083580 2.146028 2.464961 0.000000 11 H 1.083573 2.150407 3.392024 4.284343 2.480377 12 H 2.149308 3.387901 3.857086 4.941452 4.286871 13 H 3.390142 3.861402 3.385274 4.283765 4.944969 14 O 5.052510 4.789446 3.635339 3.929527 5.715147 15 H 4.801225 4.599645 3.579124 3.945636 5.508490 16 H 4.766227 3.961432 2.578979 2.324035 4.629168 17 C 5.235944 4.612330 3.528041 3.448758 5.249670 18 C 4.954033 4.537552 3.805166 3.952812 5.145813 19 C 5.561208 5.032569 4.507245 4.490701 5.393075 20 C 6.341245 5.546568 4.915485 4.583830 5.723410 21 C 6.567521 5.610955 4.707014 4.158840 5.819496 22 C 6.065300 5.175605 4.043390 3.575528 5.595794 23 H 6.595929 5.636084 4.377120 3.774165 6.050869 24 H 7.391983 6.323790 5.420263 4.709279 6.405447 25 H 7.027756 6.218234 5.737813 5.363712 6.245205 26 H 5.731531 5.383471 5.106586 5.222316 5.697387 27 H 4.645819 4.540940 3.966328 4.382934 5.281456 28 O 5.318817 5.236272 4.251491 4.652985 6.181845 29 H 5.526582 5.541550 4.551564 5.010585 6.543127 30 H 6.187859 5.660767 4.362897 4.292322 6.441349 11 12 13 14 15 11 H 0.000000 12 H 2.478654 0.000000 13 H 4.284286 2.463081 0.000000 14 O 6.105668 4.943984 2.695771 0.000000 15 H 5.807171 4.703553 2.720483 0.963862 0.000000 16 H 5.827220 5.496809 3.770064 2.076716 2.437637 17 C 6.205518 5.793450 4.230515 3.732396 4.477760 18 C 5.790036 5.435663 4.321847 4.643976 5.316090 19 C 6.250438 6.322613 5.570050 5.934658 6.567852 20 C 7.042845 7.382140 6.535495 6.434105 7.068955 21 C 7.391901 7.653686 6.479392 5.814209 6.466826 22 C 7.010464 6.940826 5.444122 4.489043 5.192095 23 H 7.586216 7.469603 5.781615 4.306485 4.996008 24 H 8.194966 8.609905 7.432864 6.536147 7.159741 25 H 7.623799 8.174006 7.518643 7.499752 8.110053 26 H 6.273252 6.399217 5.976810 6.727914 7.322880 27 H 5.441161 4.743758 3.716322 4.579425 5.212204 28 O 6.305840 4.953334 2.826854 2.736765 3.560723 29 H 6.520114 4.928088 2.571487 2.258627 3.046649 30 H 7.254360 6.355251 4.164743 2.521973 3.446629 16 17 18 19 20 16 H 0.000000 17 C 2.781528 0.000000 18 C 3.899513 1.393975 0.000000 19 C 4.893686 2.416003 1.391072 0.000000 20 C 5.032212 2.799150 2.414254 1.391005 0.000000 21 C 4.227522 2.421914 2.781687 2.404311 1.391282 22 C 3.022977 1.395594 2.403057 2.772375 2.408717 23 H 2.762535 2.151134 3.388115 3.857611 3.389302 24 H 4.804618 3.400717 3.865387 3.389040 2.150802 25 H 6.029316 3.882779 3.396521 2.151237 1.083633 26 H 5.824234 3.394634 2.144813 1.083803 2.148426 27 H 4.284133 2.141191 1.081560 2.151649 3.395876 28 O 3.354030 2.398477 2.779157 4.153772 4.992504 29 H 3.473140 3.219878 3.714824 5.099103 5.908798 30 H 2.367494 2.129656 3.346844 4.499465 4.769043 21 22 23 24 25 21 C 0.000000 22 C 1.390480 0.000000 23 H 2.144606 1.085408 0.000000 24 H 1.083750 2.146643 2.464919 0.000000 25 H 2.150733 3.391954 4.284548 2.480747 0.000000 26 H 3.387792 3.856147 4.941338 4.286801 2.478305 27 H 3.863200 3.381511 4.279157 4.946863 4.292077 28 O 4.791385 3.659868 4.011549 5.747674 6.045498 29 H 5.612592 4.389809 4.567152 6.521521 6.972655 30 H 4.008926 2.645590 2.450682 4.700889 5.830942 26 27 28 29 30 26 H 0.000000 27 H 2.474884 0.000000 28 O 4.784846 2.438273 0.000000 29 H 5.723364 3.325046 0.965946 0.000000 30 H 5.437606 3.666386 2.061729 2.311707 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.565209 1.700585 0.121947 2 6 0 -0.659139 1.409855 -0.785780 3 6 0 -1.454972 0.169102 -0.442465 4 6 0 -2.356856 0.147172 0.624666 5 6 0 -3.075808 -1.005973 0.919380 6 6 0 -2.903845 -2.155166 0.154013 7 6 0 -2.010968 -2.142992 -0.911938 8 6 0 -1.296480 -0.987426 -1.207851 9 1 0 -0.602905 -0.984931 -2.041403 10 1 0 -1.873334 -3.031198 -1.517159 11 1 0 -3.465401 -3.052696 0.384717 12 1 0 -3.770423 -1.007395 1.751257 13 1 0 -2.495609 1.034220 1.228359 14 8 0 -1.447018 2.608082 -0.692734 15 1 0 -2.309099 2.443480 -1.091172 16 1 0 -0.276645 1.304174 -1.807543 17 6 0 1.566674 0.570533 0.142032 18 6 0 1.596091 -0.356556 1.182613 19 6 0 2.512579 -1.402905 1.165691 20 6 0 3.407156 -1.538206 0.109130 21 6 0 3.387405 -0.613267 -0.929987 22 6 0 2.475963 0.436606 -0.908176 23 1 0 2.480777 1.166039 -1.711927 24 1 0 4.088888 -0.701647 -1.751342 25 1 0 4.120897 -2.353519 0.099171 26 1 0 2.527982 -2.114870 1.982695 27 1 0 0.904938 -0.246668 2.007237 28 8 0 0.151232 2.002962 1.444861 29 1 0 -0.528818 2.684791 1.369406 30 1 0 1.046985 2.583698 -0.318970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7593002 0.4301951 0.3409568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.1995420010 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000127 -0.000078 -0.000104 Ang= 0.02 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. SCF Done: E(RB3LYP) = -692.568611042 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0041 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 -0.000006440 -0.000001793 0.000045167 2 6 -0.000076141 0.000009028 -0.000014723 3 6 0.000053646 0.000041648 -0.000002879 4 6 -0.000058726 -0.000019098 -0.000007889 5 6 0.000039444 0.000000222 0.000014592 6 6 0.000024586 0.000026095 -0.000001140 7 6 -0.000013659 -0.000021266 -0.000001163 8 6 -0.000012657 -0.000025535 -0.000007865 9 1 0.000002937 0.000002221 0.000002192 10 1 0.000001716 0.000001647 -0.000004851 11 1 -0.000003510 0.000001710 0.000002833 12 1 -0.000001926 0.000000586 0.000001770 13 1 0.000006095 -0.000002755 -0.000004715 14 8 0.000002631 -0.000011814 -0.000024121 15 1 0.000014224 -0.000001360 0.000011830 16 1 0.000007385 0.000005891 0.000002976 17 6 0.000056778 0.000025369 -0.000004012 18 6 -0.000049737 0.000050403 0.000009706 19 6 0.000018080 -0.000049965 -0.000013333 20 6 0.000043948 -0.000000897 -0.000012377 21 6 -0.000035649 0.000003832 0.000013465 22 6 -0.000017494 -0.000025319 -0.000010010 23 1 0.000006084 -0.000005938 0.000012119 24 1 0.000000714 0.000000949 0.000001405 25 1 -0.000003380 0.000001329 -0.000004967 26 1 -0.000003435 0.000005728 -0.000001477 27 1 0.000002604 -0.000012212 0.000012362 28 8 0.000008977 0.000002925 0.000006478 29 1 -0.000011666 -0.000009259 -0.000000664 30 1 0.000004573 0.000007624 -0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076141 RMS 0.000021248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050484 RMS 0.000010945 Search for a local minimum. Step number 13 out of a maximum of 166 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 5 6 7 8 9 10 11 12 13 DE= -2.86D-07 DEPred=-2.26D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.23D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00271 0.00460 0.00551 0.00857 Eigenvalues --- 0.01886 0.01911 0.02589 0.02778 0.02815 Eigenvalues --- 0.02832 0.02835 0.02843 0.02847 0.02852 Eigenvalues --- 0.02855 0.02859 0.02861 0.02862 0.02864 Eigenvalues --- 0.02865 0.02867 0.02869 0.04825 0.05354 Eigenvalues --- 0.05755 0.06773 0.08257 0.08423 0.15616 Eigenvalues --- 0.15905 0.15973 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16021 0.16687 Eigenvalues --- 0.17297 0.18233 0.20200 0.20864 0.21937 Eigenvalues --- 0.21991 0.22008 0.22073 0.22220 0.23597 Eigenvalues --- 0.23691 0.25156 0.25649 0.29573 0.31359 Eigenvalues --- 0.31729 0.32115 0.32795 0.33188 0.33241 Eigenvalues --- 0.33252 0.33265 0.33277 0.33296 0.33312 Eigenvalues --- 0.33340 0.33407 0.33939 0.43108 0.44763 Eigenvalues --- 0.50379 0.50409 0.50490 0.50622 0.51119 Eigenvalues --- 0.55585 0.56290 0.56491 0.56636 0.56740 Eigenvalues --- 0.56804 0.56902 0.59443 0.60103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.22928768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43647 -0.17488 -0.34650 -0.02747 0.27133 RFO-DIIS coefs: -0.16251 -0.01222 0.01578 Iteration 1 RMS(Cart)= 0.00138829 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93213 -0.00003 0.00013 -0.00015 -0.00001 2.93212 R2 2.85365 0.00001 -0.00007 0.00013 0.00006 2.85370 R3 2.68109 -0.00001 -0.00010 0.00002 -0.00008 2.68101 R4 2.07561 0.00000 -0.00001 0.00003 0.00002 2.07563 R5 2.86010 0.00003 0.00008 0.00003 0.00011 2.86021 R6 2.71566 -0.00002 0.00010 -0.00014 -0.00004 2.71562 R7 2.07136 -0.00001 -0.00010 0.00005 -0.00005 2.07131 R8 2.64065 -0.00002 -0.00004 -0.00004 -0.00008 2.64057 R9 2.63784 0.00001 0.00003 0.00001 0.00004 2.63788 R10 2.62766 0.00004 0.00004 0.00006 0.00009 2.62776 R11 2.04453 -0.00000 0.00001 -0.00000 0.00000 2.04454 R12 2.62937 -0.00000 0.00000 -0.00002 -0.00002 2.62935 R13 2.04799 -0.00000 -0.00001 0.00001 -0.00000 2.04799 R14 2.62776 0.00003 0.00006 0.00002 0.00008 2.62784 R15 2.04766 -0.00000 -0.00002 0.00001 -0.00001 2.04765 R16 2.62760 0.00001 -0.00000 -0.00000 -0.00001 2.62759 R17 2.04767 -0.00000 -0.00001 0.00000 -0.00000 2.04766 R18 2.04917 -0.00000 -0.00002 0.00001 -0.00001 2.04915 R19 1.82143 0.00001 0.00000 0.00003 0.00003 1.82146 R20 2.63423 -0.00003 -0.00004 -0.00003 -0.00008 2.63415 R21 2.63729 0.00003 0.00005 0.00003 0.00008 2.63737 R22 2.62875 0.00005 0.00007 0.00006 0.00012 2.62887 R23 2.04385 -0.00001 -0.00001 -0.00002 -0.00003 2.04382 R24 2.62862 -0.00001 0.00002 -0.00004 -0.00003 2.62859 R25 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R26 2.62914 0.00004 0.00006 0.00004 0.00009 2.62923 R27 2.04777 -0.00000 -0.00002 0.00001 -0.00001 2.04776 R28 2.62763 -0.00000 -0.00001 -0.00002 -0.00003 2.62760 R29 2.04799 -0.00000 -0.00001 0.00001 -0.00000 2.04799 R30 2.05112 -0.00000 0.00001 -0.00001 -0.00000 2.05112 R31 1.82537 -0.00000 -0.00005 0.00003 -0.00002 1.82535 A1 1.97237 0.00000 -0.00008 0.00015 0.00007 1.97244 A2 1.93391 -0.00001 -0.00014 -0.00002 -0.00016 1.93375 A3 1.83581 0.00002 0.00017 0.00006 0.00023 1.83604 A4 1.91835 0.00001 0.00004 -0.00001 0.00003 1.91837 A5 1.89244 -0.00001 -0.00007 0.00002 -0.00006 1.89239 A6 1.90809 -0.00001 0.00010 -0.00021 -0.00011 1.90798 A7 2.02174 -0.00004 -0.00046 0.00006 -0.00040 2.02134 A8 1.81162 0.00002 0.00004 0.00002 0.00005 1.81168 A9 1.86298 0.00001 0.00033 -0.00010 0.00024 1.86322 A10 1.96121 0.00001 0.00018 -0.00013 0.00005 1.96126 A11 1.89220 0.00001 0.00006 -0.00000 0.00006 1.89225 A12 1.90928 -0.00000 -0.00014 0.00017 0.00003 1.90931 A13 2.12406 0.00001 0.00003 0.00001 0.00004 2.12410 A14 2.08879 -0.00001 -0.00001 -0.00005 -0.00006 2.08873 A15 2.07033 0.00001 -0.00002 0.00004 0.00003 2.07035 A16 2.10433 0.00000 0.00004 -0.00002 0.00002 2.10435 A17 2.08981 0.00000 0.00002 0.00001 0.00003 2.08984 A18 2.08904 -0.00001 -0.00007 0.00001 -0.00005 2.08899 A19 2.09955 -0.00000 -0.00001 -0.00001 -0.00002 2.09952 A20 2.08883 0.00000 -0.00001 0.00000 -0.00000 2.08883 A21 2.09481 0.00000 0.00002 0.00001 0.00002 2.09483 A22 2.08724 -0.00000 -0.00004 0.00001 -0.00002 2.08722 A23 2.09781 0.00000 0.00001 0.00000 0.00002 2.09783 A24 2.09813 0.00000 0.00002 -0.00002 0.00000 2.09813 A25 2.09481 0.00000 0.00003 0.00000 0.00003 2.09484 A26 2.09733 -0.00000 0.00000 -0.00002 -0.00001 2.09732 A27 2.09104 -0.00000 -0.00004 0.00001 -0.00002 2.09101 A28 2.11009 -0.00001 -0.00001 -0.00003 -0.00004 2.11005 A29 2.08542 0.00000 0.00006 -0.00001 0.00005 2.08547 A30 2.08767 0.00000 -0.00005 0.00003 -0.00001 2.08766 A31 1.89780 -0.00002 -0.00012 -0.00004 -0.00015 1.89764 A32 2.11954 0.00001 0.00001 0.00006 0.00007 2.11961 A33 2.08736 -0.00001 0.00002 -0.00006 -0.00004 2.08732 A34 2.07621 -0.00000 -0.00003 -0.00000 -0.00003 2.07618 A35 2.10027 0.00000 -0.00000 0.00002 0.00002 2.10029 A36 2.08070 0.00000 0.00008 -0.00005 0.00004 2.08073 A37 2.10217 -0.00000 -0.00008 0.00003 -0.00005 2.10212 A38 2.10147 0.00000 0.00004 -0.00002 0.00002 2.10149 A39 2.08784 -0.00001 -0.00005 -0.00001 -0.00006 2.08779 A40 2.09387 0.00000 0.00001 0.00003 0.00003 2.09391 A41 2.08691 -0.00001 -0.00006 0.00001 -0.00005 2.08686 A42 2.09874 0.00001 0.00001 0.00002 0.00003 2.09877 A43 2.09749 0.00000 0.00005 -0.00003 0.00002 2.09751 A44 2.09388 0.00000 0.00001 0.00001 0.00002 2.09390 A45 2.09745 0.00000 0.00003 -0.00002 0.00001 2.09746 A46 2.09179 -0.00000 -0.00004 0.00001 -0.00003 2.09175 A47 2.10754 0.00000 0.00003 -0.00001 0.00002 2.10756 A48 2.08937 0.00000 0.00006 -0.00002 0.00004 2.08941 A49 2.08621 -0.00000 -0.00009 0.00003 -0.00006 2.08615 A50 1.85774 -0.00002 0.00006 -0.00018 -0.00012 1.85763 D1 1.01354 -0.00000 -0.00007 0.00001 -0.00006 1.01348 D2 -3.11130 -0.00001 -0.00010 -0.00011 -0.00021 -3.11150 D3 -1.09497 0.00000 -0.00009 0.00004 -0.00005 -1.09502 D4 -1.14826 -0.00000 0.00005 -0.00008 -0.00002 -1.14828 D5 1.01009 -0.00001 0.00003 -0.00019 -0.00017 1.00992 D6 3.02642 0.00000 0.00003 -0.00004 -0.00001 3.02640 D7 3.07490 0.00000 -0.00008 0.00014 0.00006 3.07495 D8 -1.04994 -0.00000 -0.00011 0.00002 -0.00009 -1.05003 D9 0.96639 0.00001 -0.00011 0.00018 0.00007 0.96645 D10 -1.73047 0.00000 -0.00174 -0.00006 -0.00180 -1.73227 D11 1.39858 0.00001 -0.00154 0.00001 -0.00153 1.39706 D12 0.43986 -0.00001 -0.00195 0.00002 -0.00194 0.43792 D13 -2.71427 -0.00000 -0.00176 0.00009 -0.00167 -2.71594 D14 2.52472 -0.00001 -0.00186 -0.00023 -0.00209 2.52262 D15 -0.62942 -0.00001 -0.00166 -0.00016 -0.00182 -0.63124 D16 -0.88254 -0.00001 -0.00064 0.00001 -0.00063 -0.88317 D17 -3.07497 -0.00001 -0.00046 -0.00016 -0.00062 -3.07559 D18 1.13294 0.00000 -0.00046 -0.00004 -0.00050 1.13244 D19 1.35556 0.00000 0.00122 0.00003 0.00125 1.35682 D20 -1.79078 0.00001 0.00144 -0.00005 0.00140 -1.78938 D21 -0.72255 0.00001 0.00137 0.00007 0.00144 -0.72111 D22 2.41429 0.00001 0.00160 -0.00001 0.00159 2.41588 D23 -2.83492 -0.00000 0.00139 -0.00005 0.00133 -2.83358 D24 0.30193 0.00000 0.00161 -0.00013 0.00148 0.30340 D25 -2.95071 0.00003 0.00155 -0.00005 0.00150 -2.94921 D26 -0.75336 -0.00001 0.00111 -0.00004 0.00106 -0.75229 D27 1.34917 0.00000 0.00120 -0.00002 0.00119 1.35036 D28 -3.14141 0.00000 0.00004 0.00004 0.00008 -3.14133 D29 -0.00216 -0.00000 -0.00018 0.00004 -0.00014 -0.00230 D30 0.00489 -0.00000 -0.00018 0.00012 -0.00006 0.00482 D31 -3.13905 -0.00000 -0.00040 0.00012 -0.00028 -3.13934 D32 3.13733 -0.00000 -0.00008 -0.00006 -0.00014 3.13718 D33 0.00089 -0.00000 -0.00008 -0.00004 -0.00012 0.00077 D34 -0.00887 0.00000 0.00014 -0.00014 -0.00000 -0.00887 D35 3.13787 0.00000 0.00014 -0.00012 0.00002 3.13790 D36 0.00140 0.00000 0.00008 -0.00002 0.00005 0.00145 D37 3.14002 0.00000 0.00004 0.00002 0.00006 3.14008 D38 -3.13785 0.00000 0.00030 -0.00003 0.00027 -3.13757 D39 0.00078 0.00000 0.00027 0.00001 0.00028 0.00106 D40 -0.00382 0.00000 0.00007 -0.00004 0.00002 -0.00380 D41 -3.14092 0.00000 0.00005 0.00004 0.00009 -3.14083 D42 3.14075 0.00000 0.00010 -0.00009 0.00001 3.14076 D43 0.00366 0.00000 0.00008 -0.00000 0.00008 0.00374 D44 -0.00011 -0.00000 -0.00011 0.00002 -0.00009 -0.00020 D45 -3.13637 -0.00000 -0.00007 -0.00001 -0.00008 -3.13645 D46 3.13698 -0.00000 -0.00009 -0.00007 -0.00016 3.13682 D47 0.00072 -0.00000 -0.00005 -0.00009 -0.00015 0.00057 D48 0.00656 0.00000 0.00000 0.00007 0.00008 0.00663 D49 -3.14020 0.00000 0.00001 0.00005 0.00005 -3.14014 D50 -3.14035 0.00000 -0.00003 0.00010 0.00007 -3.14028 D51 -0.00392 0.00000 -0.00003 0.00007 0.00004 -0.00387 D52 3.12105 0.00001 0.00033 0.00009 0.00041 3.12146 D53 -0.03114 0.00001 0.00061 0.00004 0.00064 -0.03050 D54 -0.00808 0.00000 0.00013 0.00001 0.00014 -0.00794 D55 3.12291 0.00001 0.00041 -0.00004 0.00038 3.12328 D56 -3.11477 -0.00001 -0.00034 -0.00004 -0.00038 -3.11516 D57 0.03945 -0.00001 -0.00045 -0.00013 -0.00058 0.03888 D58 0.01459 -0.00000 -0.00014 0.00003 -0.00012 0.01448 D59 -3.11436 -0.00001 -0.00026 -0.00006 -0.00031 -3.11468 D60 -0.00311 -0.00000 0.00003 -0.00004 -0.00001 -0.00312 D61 3.13734 -0.00000 -0.00007 -0.00005 -0.00011 3.13723 D62 -3.13397 -0.00000 -0.00026 0.00001 -0.00025 -3.13422 D63 0.00648 -0.00001 -0.00036 0.00000 -0.00035 0.00613 D64 0.00795 -0.00000 -0.00017 0.00003 -0.00014 0.00780 D65 3.14019 -0.00000 0.00004 -0.00016 -0.00012 3.14007 D66 -3.13250 -0.00000 -0.00007 0.00003 -0.00004 -3.13254 D67 -0.00026 -0.00000 0.00014 -0.00015 -0.00001 -0.00027 D68 -0.00149 0.00000 0.00016 0.00001 0.00017 -0.00132 D69 3.12718 0.00000 0.00015 -0.00002 0.00014 3.12731 D70 -3.13374 0.00000 -0.00005 0.00019 0.00014 -3.13360 D71 -0.00507 0.00000 -0.00006 0.00017 0.00011 -0.00496 D72 -0.00987 -0.00000 0.00000 -0.00004 -0.00004 -0.00991 D73 3.11911 0.00000 0.00012 0.00004 0.00016 3.11926 D74 -3.13858 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D75 -0.00960 0.00000 0.00012 0.00007 0.00019 -0.00942 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005840 0.001800 NO RMS Displacement 0.001388 0.001200 NO Predicted change in Energy=-1.091902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071319 0.059168 -0.072840 2 6 0 0.060789 0.088386 1.478460 3 6 0 1.416835 0.027712 2.148027 4 6 0 2.248497 1.147947 2.225084 5 6 0 3.490213 1.065588 2.845557 6 6 0 3.920923 -0.137097 3.396926 7 6 0 3.099651 -1.257150 3.328078 8 6 0 1.856374 -1.171443 2.711398 9 1 0 1.220791 -2.048659 2.662672 10 1 0 3.423689 -2.197268 3.758564 11 1 0 4.888513 -0.199317 3.880684 12 1 0 4.124219 1.943091 2.895902 13 1 0 1.924912 2.087105 1.796329 14 8 0 -0.651358 1.296082 1.793768 15 1 0 -0.551636 1.477330 2.735184 16 1 0 -0.526586 -0.776827 1.806810 17 6 0 0.745966 -1.169083 -0.635597 18 6 0 2.064027 -1.132026 -1.087698 19 6 0 2.670718 -2.283147 -1.579741 20 6 0 1.970801 -3.484446 -1.622809 21 6 0 0.653039 -3.527583 -1.178465 22 6 0 0.045232 -2.374637 -0.694024 23 1 0 -0.989614 -2.411732 -0.368712 24 1 0 0.094267 -4.455252 -1.219920 25 1 0 2.445394 -4.379275 -2.007901 26 1 0 3.694766 -2.240224 -1.932031 27 1 0 2.605442 -0.196155 -1.060263 28 8 0 0.682841 1.228223 -0.594510 29 1 0 0.256394 1.977396 -0.158716 30 1 0 -0.986577 0.040006 -0.367653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551611 0.000000 3 C 2.596855 1.513559 0.000000 4 C 3.347536 2.542869 1.397328 0.000000 5 C 4.606383 3.819008 2.421287 1.390550 0.000000 6 C 5.186257 4.316479 2.803100 2.412792 1.391392 7 C 4.740225 3.803450 2.423893 2.779488 2.404263 8 C 3.528853 2.516233 1.395906 2.402048 2.773399 9 H 3.639677 2.704611 2.148164 3.386141 3.857753 10 H 5.568622 4.661779 3.401739 3.863043 3.388840 11 H 6.237189 5.400034 3.886668 3.394969 2.150980 12 H 5.365500 4.686206 3.399694 2.144897 1.083748 13 H 3.322970 2.751522 2.150101 1.081922 2.143489 14 O 2.352965 1.437046 2.451874 2.935496 4.279252 15 H 3.206908 1.970682 2.514165 2.865212 4.064266 16 H 2.142303 1.096091 2.130868 3.403057 4.539622 17 C 1.510114 2.553416 3.103376 3.976144 4.964179 18 C 2.533726 3.476714 3.497680 4.025771 4.725888 19 C 3.809734 4.667815 4.561639 5.140756 5.609712 20 C 4.309018 5.102072 5.182792 6.028471 6.555739 21 C 3.798103 4.526063 4.928393 5.999185 6.733464 22 C 2.511963 3.284267 3.966085 5.077811 6.019276 23 H 2.705266 3.281155 4.251571 5.466667 6.518599 24 H 4.657929 5.284602 5.761008 6.921315 7.651159 25 H 5.392631 6.148255 6.144200 6.964705 7.368462 26 H 4.676875 5.500878 5.194167 5.554548 5.813397 27 H 2.731661 3.605737 3.428706 3.567566 4.198839 28 O 1.418727 2.446095 3.082447 3.226117 4.443180 29 H 1.929048 2.507383 3.235576 3.215425 4.507176 30 H 1.098374 2.123075 3.479251 4.291331 5.605193 6 7 8 9 10 6 C 0.000000 7 C 1.390593 0.000000 8 C 2.408773 1.390460 0.000000 9 H 3.388792 2.144613 1.084364 0.000000 10 H 2.149960 1.083577 2.146008 2.464919 0.000000 11 H 1.083569 2.150445 3.392068 4.284367 2.480409 12 H 2.149311 3.387929 3.857135 4.941493 4.286898 13 H 3.390140 3.861387 3.385290 4.283792 4.944952 14 O 5.052710 4.789903 3.635855 3.930296 5.715761 15 H 4.800840 4.600087 3.579815 3.947069 5.509373 16 H 4.766347 3.961636 2.579244 2.324518 4.629436 17 C 5.235130 4.610673 3.526384 3.446403 5.247477 18 C 4.954776 4.537318 3.804971 3.951777 5.144869 19 C 5.561993 5.032230 4.506985 4.489471 5.391831 20 C 6.340778 5.544946 4.914104 4.581414 5.720742 21 C 6.565720 5.608004 4.704300 4.154985 5.815540 22 C 6.063287 5.172577 4.040397 3.571500 5.592046 23 H 6.592979 5.632175 4.373218 3.769218 6.046292 24 H 7.389522 6.320164 5.416980 4.704814 6.400691 25 H 7.027476 6.216782 5.736628 5.361500 6.242622 26 H 5.733418 5.384175 5.107192 5.221930 5.697210 27 H 4.647636 4.541749 3.967079 4.382839 5.281579 28 O 5.317973 5.234954 4.250247 4.651514 6.180250 29 H 5.526522 5.541130 4.551118 5.009931 6.542527 30 H 6.187647 5.660238 4.362399 4.291604 6.440614 11 12 13 14 15 11 H 0.000000 12 H 2.478680 0.000000 13 H 4.284296 2.463078 0.000000 14 O 6.105866 4.943628 2.694975 0.000000 15 H 5.806766 4.701742 2.717823 0.963878 0.000000 16 H 5.827329 5.496732 3.769888 2.076701 2.437977 17 C 6.204670 5.793937 4.231659 3.732475 4.477660 18 C 5.790724 5.437813 4.324324 4.644553 5.316471 19 C 6.251176 6.324962 5.572539 5.935288 6.568359 20 C 7.042268 7.383368 6.537185 6.434451 7.069230 21 C 7.389965 7.653616 6.480107 5.814066 6.466610 22 C 7.008376 6.940352 5.444465 4.488711 5.191664 23 H 7.583173 7.468164 5.781124 4.305649 4.995077 24 H 8.192309 8.609256 7.433132 6.535756 7.159300 25 H 7.623405 8.175454 7.520448 7.500149 8.110417 26 H 6.275188 6.402617 5.979869 6.728732 7.323595 27 H 5.442920 4.747031 3.719747 4.580285 5.212784 28 O 6.304991 4.953493 2.827814 2.736524 3.559894 29 H 6.520073 4.928685 2.572584 2.258406 3.045922 30 H 7.254124 6.355529 4.165357 2.522268 3.447125 16 17 18 19 20 16 H 0.000000 17 C 2.781835 0.000000 18 C 3.900721 1.393935 0.000000 19 C 4.894945 2.416034 1.391136 0.000000 20 C 5.032934 2.799235 2.414314 1.390991 0.000000 21 C 4.227297 2.421955 2.781694 2.404303 1.391331 22 C 3.022274 1.395637 2.403039 2.772372 2.408762 23 H 2.760471 2.151195 3.388113 3.857610 3.389326 24 H 4.803890 3.400743 3.865393 3.389042 2.150852 25 H 6.030117 3.882860 3.396592 2.151242 1.083629 26 H 5.825828 3.394628 2.144833 1.083800 2.148432 27 H 4.285661 2.141163 1.081544 2.151664 3.395893 28 O 3.353993 2.398489 2.778792 4.153560 4.992543 29 H 3.473052 3.219849 3.714707 5.099069 5.908847 30 H 2.367930 2.129647 3.346388 4.499112 4.768990 21 22 23 24 25 21 C 0.000000 22 C 1.390466 0.000000 23 H 2.144559 1.085408 0.000000 24 H 1.083750 2.146609 2.464818 0.000000 25 H 2.150786 3.391994 4.284559 2.480823 0.000000 26 H 3.387810 3.856141 4.941335 4.286845 2.478351 27 H 3.863194 3.381507 4.279188 4.946857 4.292101 28 O 4.791616 3.660198 4.012151 5.747994 6.045519 29 H 5.612665 4.389913 4.567392 6.521610 6.972694 30 H 4.009171 2.646063 2.451740 4.701269 5.830856 26 27 28 29 30 26 H 0.000000 27 H 2.474839 0.000000 28 O 4.784431 2.437658 0.000000 29 H 5.723230 3.324926 0.965936 0.000000 30 H 5.437067 3.665799 2.061620 2.311300 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.564283 1.700780 0.121874 2 6 0 -0.659892 1.409903 -0.786027 3 6 0 -1.455052 0.168681 -0.442588 4 6 0 -2.357862 0.146677 0.623703 5 6 0 -3.076084 -1.006938 0.918590 6 6 0 -2.902342 -2.156515 0.154222 7 6 0 -2.008401 -2.144272 -0.910892 8 6 0 -1.294735 -0.988257 -1.207013 9 1 0 -0.600397 -0.985746 -2.039920 10 1 0 -1.869318 -3.032802 -1.515301 11 1 0 -3.463352 -3.054371 0.384967 12 1 0 -3.771494 -1.008368 1.749801 13 1 0 -2.497839 1.033941 1.226800 14 8 0 -1.448263 2.607759 -0.692674 15 1 0 -2.310696 2.442374 -1.090064 16 1 0 -0.277522 1.304511 -1.807841 17 6 0 1.566110 0.571007 0.141928 18 6 0 1.597125 -0.355000 1.183371 19 6 0 2.514282 -1.400850 1.166607 20 6 0 3.407910 -1.536699 0.109332 21 6 0 3.386423 -0.612873 -0.930804 22 6 0 2.474382 0.436465 -0.909140 23 1 0 2.477813 1.164900 -1.713801 24 1 0 4.087052 -0.701689 -1.752841 25 1 0 4.122215 -2.351515 0.099541 26 1 0 2.530942 -2.111890 1.984390 27 1 0 0.906591 -0.244880 2.008461 28 8 0 0.149893 2.002734 1.444708 29 1 0 -0.529924 2.684769 1.369151 30 1 0 1.045998 2.584165 -0.318588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7592935 0.4302476 0.3409914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.2200892897 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000116 -0.000003 -0.000241 Ang= 0.03 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. SCF Done: E(RB3LYP) = -692.568611187 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0041 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 -0.000015285 -0.000018478 0.000031782 2 6 -0.000019832 0.000029518 -0.000024595 3 6 0.000015697 0.000010977 0.000005704 4 6 -0.000018383 -0.000008338 -0.000008343 5 6 0.000014396 -0.000007720 0.000009234 6 6 0.000000254 0.000014377 -0.000003269 7 6 -0.000007711 -0.000005731 -0.000000181 8 6 0.000005949 -0.000008834 -0.000000574 9 1 -0.000000198 0.000002240 0.000000575 10 1 0.000002667 0.000001303 -0.000001396 11 1 0.000000028 -0.000000215 -0.000000614 12 1 -0.000001119 0.000000476 -0.000000135 13 1 -0.000000495 0.000000112 -0.000000015 14 8 0.000009307 -0.000023274 0.000003188 15 1 -0.000002530 0.000002663 -0.000000760 16 1 0.000000621 -0.000003287 0.000002871 17 6 0.000023997 0.000008551 -0.000007652 18 6 -0.000019234 0.000012666 0.000008214 19 6 -0.000000725 -0.000022785 -0.000007217 20 6 0.000017888 0.000012973 0.000000649 21 6 -0.000016114 0.000007436 0.000003899 22 6 -0.000003877 -0.000017691 -0.000001938 23 1 0.000001716 0.000000011 0.000001850 24 1 0.000002761 -0.000001206 0.000000326 25 1 -0.000002494 -0.000000335 -0.000002553 26 1 -0.000000758 0.000002138 0.000001568 27 1 -0.000000011 0.000000061 0.000000605 28 8 0.000013727 0.000009969 -0.000012592 29 1 -0.000002136 0.000004486 0.000004285 30 1 0.000001892 -0.000002064 -0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031782 RMS 0.000010202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021141 RMS 0.000004347 Search for a local minimum. Step number 14 out of a maximum of 166 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 5 6 7 8 9 10 11 12 13 14 DE= -1.44D-07 DEPred=-1.09D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.35D-03 DXMaxT set to 1.89D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00274 0.00456 0.00548 0.00925 Eigenvalues --- 0.01863 0.01911 0.02376 0.02769 0.02818 Eigenvalues --- 0.02833 0.02836 0.02843 0.02846 0.02852 Eigenvalues --- 0.02855 0.02859 0.02861 0.02862 0.02864 Eigenvalues --- 0.02865 0.02867 0.02875 0.04891 0.05371 Eigenvalues --- 0.05836 0.06623 0.08113 0.08405 0.15564 Eigenvalues --- 0.15891 0.15976 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16003 0.16018 0.16037 0.16819 Eigenvalues --- 0.17700 0.18119 0.19821 0.20855 0.21908 Eigenvalues --- 0.22000 0.22007 0.22080 0.22203 0.23523 Eigenvalues --- 0.23729 0.25150 0.25660 0.28665 0.31301 Eigenvalues --- 0.31742 0.32070 0.32706 0.33146 0.33240 Eigenvalues --- 0.33251 0.33265 0.33275 0.33293 0.33310 Eigenvalues --- 0.33343 0.33404 0.33938 0.43260 0.44970 Eigenvalues --- 0.49881 0.50391 0.50420 0.50618 0.50829 Eigenvalues --- 0.54509 0.56296 0.56492 0.56605 0.56750 Eigenvalues --- 0.56814 0.56917 0.59453 0.60241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.91967454D-08. 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: 1.25754 -0.23711 -0.06161 0.04118 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050848 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93212 -0.00002 -0.00004 -0.00004 -0.00008 2.93204 R2 2.85370 0.00000 0.00003 -0.00002 0.00001 2.85371 R3 2.68101 0.00002 0.00001 0.00004 0.00005 2.68106 R4 2.07563 -0.00000 0.00000 -0.00001 -0.00000 2.07562 R5 2.86021 0.00001 0.00005 0.00001 0.00006 2.86027 R6 2.71562 -0.00002 -0.00004 -0.00003 -0.00007 2.71556 R7 2.07131 0.00000 -0.00001 0.00001 0.00000 2.07132 R8 2.64057 -0.00001 -0.00003 -0.00001 -0.00004 2.64053 R9 2.63788 0.00001 0.00001 0.00000 0.00001 2.63789 R10 2.62776 0.00001 0.00004 0.00000 0.00004 2.62779 R11 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R12 2.62935 -0.00001 -0.00000 -0.00002 -0.00002 2.62933 R13 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R14 2.62784 0.00001 0.00003 -0.00001 0.00002 2.62786 R15 2.04765 -0.00000 -0.00000 -0.00000 -0.00000 2.04765 R16 2.62759 -0.00000 0.00000 -0.00001 -0.00001 2.62758 R17 2.04766 -0.00000 -0.00000 -0.00000 -0.00000 2.04766 R18 2.04915 -0.00000 -0.00000 -0.00000 -0.00001 2.04914 R19 1.82146 -0.00000 0.00001 -0.00001 0.00000 1.82147 R20 2.63415 -0.00002 -0.00003 -0.00002 -0.00004 2.63411 R21 2.63737 0.00001 0.00003 0.00001 0.00003 2.63740 R22 2.62887 0.00001 0.00004 -0.00000 0.00004 2.62891 R23 2.04382 -0.00000 -0.00001 0.00001 -0.00000 2.04382 R24 2.62859 -0.00001 -0.00001 -0.00002 -0.00003 2.62856 R25 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R26 2.62923 0.00001 0.00003 -0.00000 0.00003 2.62926 R27 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R28 2.62760 -0.00001 -0.00000 -0.00002 -0.00002 2.62758 R29 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R30 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R31 1.82535 0.00001 -0.00000 0.00001 0.00001 1.82536 A1 1.97244 0.00000 0.00003 -0.00001 0.00001 1.97245 A2 1.93375 0.00000 -0.00003 0.00003 0.00000 1.93375 A3 1.83604 0.00000 0.00009 -0.00003 0.00006 1.83611 A4 1.91837 -0.00000 0.00000 -0.00004 -0.00004 1.91833 A5 1.89239 -0.00000 -0.00003 -0.00001 -0.00005 1.89234 A6 1.90798 0.00000 -0.00006 0.00007 0.00001 1.90799 A7 2.02134 -0.00001 -0.00012 0.00004 -0.00009 2.02125 A8 1.81168 0.00001 0.00002 0.00005 0.00007 1.81175 A9 1.86322 0.00000 0.00007 -0.00005 0.00001 1.86324 A10 1.96126 0.00000 -0.00001 0.00005 0.00004 1.96130 A11 1.89225 0.00000 0.00001 -0.00005 -0.00004 1.89222 A12 1.90931 -0.00000 0.00005 -0.00004 0.00000 1.90932 A13 2.12410 -0.00000 0.00001 -0.00001 -0.00001 2.12409 A14 2.08873 -0.00000 -0.00002 0.00001 -0.00001 2.08872 A15 2.07035 0.00000 0.00002 -0.00000 0.00002 2.07037 A16 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A17 2.08984 0.00000 0.00001 0.00000 0.00001 2.08985 A18 2.08899 0.00000 -0.00001 0.00000 -0.00001 2.08898 A19 2.09952 -0.00000 -0.00001 0.00000 -0.00001 2.09952 A20 2.08883 -0.00000 0.00000 -0.00001 -0.00000 2.08882 A21 2.09483 0.00000 0.00001 0.00000 0.00001 2.09484 A22 2.08722 0.00000 -0.00000 0.00001 0.00000 2.08722 A23 2.09783 0.00000 0.00000 0.00000 0.00001 2.09783 A24 2.09813 -0.00000 -0.00000 -0.00001 -0.00001 2.09812 A25 2.09484 -0.00000 0.00001 -0.00001 0.00000 2.09484 A26 2.09732 -0.00000 -0.00000 -0.00001 -0.00001 2.09731 A27 2.09101 0.00000 -0.00001 0.00002 0.00001 2.09102 A28 2.11005 -0.00000 -0.00002 0.00000 -0.00001 2.11003 A29 2.08547 -0.00000 0.00002 -0.00002 0.00000 2.08547 A30 2.08766 0.00000 -0.00000 0.00001 0.00001 2.08767 A31 1.89764 0.00001 -0.00006 0.00010 0.00004 1.89768 A32 2.11961 0.00000 0.00002 -0.00000 0.00001 2.11963 A33 2.08732 -0.00000 -0.00001 -0.00001 -0.00002 2.08730 A34 2.07618 0.00000 -0.00001 0.00002 0.00001 2.07619 A35 2.10029 -0.00000 0.00001 -0.00001 -0.00001 2.10028 A36 2.08073 0.00000 0.00001 0.00000 0.00001 2.08074 A37 2.10212 0.00000 -0.00002 0.00001 -0.00000 2.10211 A38 2.10149 0.00000 0.00001 -0.00000 0.00000 2.10149 A39 2.08779 -0.00000 -0.00002 -0.00000 -0.00002 2.08777 A40 2.09391 0.00000 0.00001 0.00001 0.00002 2.09393 A41 2.08686 0.00000 -0.00002 0.00002 0.00000 2.08686 A42 2.09877 0.00000 0.00001 0.00001 0.00002 2.09879 A43 2.09751 -0.00000 0.00000 -0.00002 -0.00002 2.09750 A44 2.09390 -0.00000 0.00001 -0.00001 -0.00000 2.09390 A45 2.09746 -0.00000 0.00000 -0.00001 -0.00001 2.09745 A46 2.09175 0.00000 -0.00001 0.00002 0.00001 2.09177 A47 2.10756 -0.00000 0.00001 -0.00001 -0.00000 2.10756 A48 2.08941 -0.00000 0.00000 -0.00000 0.00000 2.08941 A49 2.08615 0.00000 -0.00001 0.00001 0.00000 2.08616 A50 1.85763 0.00000 -0.00001 0.00002 0.00001 1.85763 D1 1.01348 -0.00000 -0.00004 0.00024 0.00020 1.01368 D2 -3.11150 0.00000 -0.00011 0.00036 0.00025 -3.11125 D3 -1.09502 0.00000 -0.00002 0.00032 0.00029 -1.09473 D4 -1.14828 0.00000 -0.00004 0.00028 0.00024 -1.14804 D5 1.00992 0.00000 -0.00011 0.00040 0.00029 1.01021 D6 3.02640 0.00000 -0.00002 0.00036 0.00033 3.02674 D7 3.07495 -0.00000 -0.00000 0.00020 0.00019 3.07514 D8 -1.05003 0.00000 -0.00008 0.00032 0.00024 -1.04979 D9 0.96645 0.00000 0.00001 0.00027 0.00028 0.96674 D10 -1.73227 -0.00000 -0.00026 -0.00005 -0.00030 -1.73257 D11 1.39706 0.00000 -0.00018 -0.00007 -0.00024 1.39681 D12 0.43792 -0.00000 -0.00028 -0.00005 -0.00032 0.43760 D13 -2.71594 0.00000 -0.00020 -0.00007 -0.00026 -2.71620 D14 2.52262 -0.00000 -0.00037 0.00001 -0.00036 2.52226 D15 -0.63124 -0.00000 -0.00029 -0.00001 -0.00030 -0.63154 D16 -0.88317 0.00000 0.00002 0.00015 0.00017 -0.88300 D17 -3.07559 -0.00000 0.00001 0.00017 0.00018 -3.07541 D18 1.13244 0.00000 0.00008 0.00017 0.00025 1.13269 D19 1.35682 0.00000 0.00041 0.00013 0.00054 1.35736 D20 -1.78938 0.00000 0.00046 0.00013 0.00059 -1.78879 D21 -0.72111 -0.00000 0.00048 -0.00000 0.00048 -0.72063 D22 2.41588 -0.00000 0.00053 0.00000 0.00053 2.41641 D23 -2.83358 0.00000 0.00042 0.00005 0.00047 -2.83311 D24 0.30340 0.00000 0.00047 0.00006 0.00052 0.30393 D25 -2.94921 0.00000 0.00002 -0.00008 -0.00006 -2.94927 D26 -0.75229 -0.00000 -0.00012 0.00003 -0.00010 -0.75239 D27 1.35036 -0.00000 -0.00008 -0.00003 -0.00011 1.35024 D28 -3.14133 -0.00000 0.00004 -0.00004 0.00000 -3.14132 D29 -0.00230 0.00000 -0.00001 0.00003 0.00002 -0.00228 D30 0.00482 -0.00000 -0.00001 -0.00004 -0.00005 0.00478 D31 -3.13934 -0.00000 -0.00006 0.00003 -0.00003 -3.13937 D32 3.13718 0.00000 -0.00006 0.00004 -0.00001 3.13717 D33 0.00077 -0.00000 -0.00004 -0.00001 -0.00005 0.00072 D34 -0.00887 0.00000 -0.00001 0.00005 0.00004 -0.00884 D35 3.13790 -0.00000 0.00001 -0.00001 0.00000 3.13790 D36 0.00145 0.00000 0.00001 0.00002 0.00003 0.00148 D37 3.14008 0.00000 0.00002 0.00001 0.00004 3.14012 D38 -3.13757 -0.00000 0.00006 -0.00005 0.00001 -3.13756 D39 0.00106 -0.00000 0.00007 -0.00006 0.00002 0.00108 D40 -0.00380 0.00000 0.00001 0.00000 0.00001 -0.00379 D41 -3.14083 -0.00000 0.00004 -0.00003 0.00001 -3.14082 D42 3.14076 0.00000 -0.00001 0.00001 -0.00000 3.14076 D43 0.00374 -0.00000 0.00003 -0.00003 -0.00000 0.00374 D44 -0.00020 -0.00000 -0.00003 0.00000 -0.00002 -0.00022 D45 -3.13645 -0.00000 -0.00003 -0.00001 -0.00004 -3.13649 D46 3.13682 0.00000 -0.00006 0.00004 -0.00002 3.13680 D47 0.00057 -0.00000 -0.00006 0.00002 -0.00004 0.00054 D48 0.00663 -0.00000 0.00003 -0.00003 -0.00000 0.00663 D49 -3.14014 0.00000 0.00001 0.00002 0.00003 -3.14011 D50 -3.14028 0.00000 0.00003 -0.00001 0.00001 -3.14027 D51 -0.00387 0.00000 0.00001 0.00004 0.00005 -0.00382 D52 3.12146 0.00000 0.00014 -0.00003 0.00011 3.12157 D53 -0.03050 0.00000 0.00020 -0.00006 0.00013 -0.03037 D54 -0.00794 0.00000 0.00006 -0.00001 0.00005 -0.00790 D55 3.12328 0.00000 0.00012 -0.00004 0.00007 3.12336 D56 -3.11516 -0.00000 -0.00012 0.00000 -0.00012 -3.11527 D57 0.03888 -0.00000 -0.00020 0.00006 -0.00015 0.03873 D58 0.01448 -0.00000 -0.00004 -0.00001 -0.00006 0.01442 D59 -3.11468 -0.00000 -0.00013 0.00004 -0.00009 -3.11476 D60 -0.00312 0.00000 -0.00001 0.00001 0.00000 -0.00312 D61 3.13723 0.00000 -0.00005 0.00004 -0.00001 3.13722 D62 -3.13422 0.00000 -0.00007 0.00004 -0.00003 -3.13425 D63 0.00613 0.00000 -0.00010 0.00007 -0.00004 0.00609 D64 0.00780 -0.00000 -0.00005 0.00002 -0.00004 0.00777 D65 3.14007 -0.00000 -0.00006 -0.00001 -0.00007 3.14000 D66 -3.13254 -0.00000 -0.00002 -0.00001 -0.00003 -3.13257 D67 -0.00027 -0.00000 -0.00002 -0.00003 -0.00006 -0.00033 D68 -0.00132 0.00000 0.00007 -0.00004 0.00003 -0.00130 D69 3.12731 0.00000 0.00005 -0.00000 0.00005 3.12736 D70 -3.13360 0.00000 0.00007 -0.00002 0.00006 -3.13354 D71 -0.00496 0.00000 0.00005 0.00002 0.00008 -0.00489 D72 -0.00991 0.00000 -0.00002 0.00004 0.00002 -0.00989 D73 3.11926 0.00000 0.00006 -0.00001 0.00005 3.11931 D74 -3.13859 0.00000 -0.00000 0.00000 0.00000 -3.13859 D75 -0.00942 0.00000 0.00008 -0.00005 0.00003 -0.00938 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002085 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-9.566772D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071545 0.059212 -0.072898 2 6 0 0.060795 0.088463 1.478356 3 6 0 1.416835 0.027842 2.148009 4 6 0 2.248169 1.148254 2.225647 5 6 0 3.489880 1.065946 2.846178 6 6 0 3.920884 -0.136879 3.396981 7 6 0 3.099931 -1.257144 3.327510 8 6 0 1.856673 -1.171486 2.710797 9 1 0 1.221327 -2.048842 2.661609 10 1 0 3.424231 -2.197383 3.757531 11 1 0 4.888450 -0.199071 3.880786 12 1 0 4.123623 1.943609 2.897006 13 1 0 1.924356 2.087532 1.797324 14 8 0 -0.651470 1.296057 1.793631 15 1 0 -0.551925 1.477276 2.735073 16 1 0 -0.526516 -0.776814 1.806659 17 6 0 0.746068 -1.169161 -0.635551 18 6 0 2.064059 -1.132259 -1.087798 19 6 0 2.670580 -2.283486 -1.579859 20 6 0 1.970540 -3.484701 -1.622785 21 6 0 0.652823 -3.527689 -1.178242 22 6 0 0.045204 -2.374668 -0.693782 23 1 0 -0.989582 -2.411651 -0.368272 24 1 0 0.093973 -4.455317 -1.219550 25 1 0 2.444958 -4.379595 -2.007940 26 1 0 3.694588 -2.240666 -1.932271 27 1 0 2.605588 -0.196452 -1.060451 28 8 0 0.683398 1.228152 -0.594514 29 1 0 0.257152 1.977424 -0.158689 30 1 0 -0.986291 0.040210 -0.367930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551567 0.000000 3 C 2.596771 1.513590 0.000000 4 C 3.347688 2.542873 1.397306 0.000000 5 C 4.606467 3.819036 2.421284 1.390569 0.000000 6 C 5.186128 4.316502 2.803092 2.412792 1.391379 7 C 4.739905 3.803469 2.423887 2.779486 2.404265 8 C 3.528493 2.516259 1.395914 2.402047 2.773408 9 H 3.639152 2.704625 2.148168 3.386132 3.857759 10 H 5.568206 4.661806 3.401739 3.863040 3.388833 11 H 6.237059 5.400056 3.886659 3.394975 2.150972 12 H 5.365689 4.686226 3.399686 2.144911 1.083747 13 H 3.323360 2.751522 2.150088 1.081924 2.143502 14 O 2.352970 1.437012 2.451905 2.935368 4.279204 15 H 3.206918 1.970676 2.514263 2.865012 4.064201 16 H 2.142277 1.096094 2.130870 3.402986 4.539582 17 C 1.510119 2.553394 3.103377 3.976577 4.964539 18 C 2.533720 3.476834 3.497882 4.026605 4.726652 19 C 3.809745 4.667955 4.561921 5.141706 5.610682 20 C 4.309020 5.102127 5.182995 6.029243 6.556555 21 C 3.798096 4.525988 4.928434 5.999669 6.733969 22 C 2.511964 3.284119 3.966006 5.078100 6.019546 23 H 2.705254 3.280838 4.251310 5.466659 6.518585 24 H 4.657927 5.284480 5.761001 6.921700 7.651579 25 H 5.392633 6.148336 6.144465 6.965565 7.369412 26 H 4.676874 5.501061 5.194514 5.555644 5.814565 27 H 2.731667 3.605925 3.428945 3.568532 4.199688 28 O 1.418755 2.446081 3.082224 3.226173 4.443086 29 H 1.929079 2.507318 3.235211 3.215078 4.506723 30 H 1.098372 2.123085 3.479241 4.291402 5.605242 6 7 8 9 10 6 C 0.000000 7 C 1.390605 0.000000 8 C 2.408781 1.390454 0.000000 9 H 3.388802 2.144612 1.084361 0.000000 10 H 2.149962 1.083576 2.146009 2.464932 0.000000 11 H 1.083568 2.150450 3.392070 4.284371 2.480400 12 H 2.149305 3.387935 3.857143 4.941498 4.286895 13 H 3.390137 3.861386 3.385293 4.283787 4.944950 14 O 5.052767 4.790056 3.636034 3.930535 5.715974 15 H 4.801004 4.600444 3.580205 3.947573 5.509842 16 H 4.766341 3.961669 2.579306 2.324640 4.629505 17 C 5.235110 4.610235 3.525832 3.445428 5.246805 18 C 4.954979 4.536912 3.804454 3.950743 5.144100 19 C 5.562384 5.031898 4.506520 4.488367 5.391023 20 C 6.341119 5.544633 4.913640 4.580288 5.719982 21 C 6.565857 5.607630 4.703783 4.153870 5.814831 22 C 6.063245 5.172138 4.039830 3.570445 5.591372 23 H 6.592753 5.631679 4.372624 3.768279 6.045651 24 H 7.389621 6.319797 5.416482 4.703768 6.400016 25 H 7.027956 6.216568 5.736247 5.360445 6.241929 26 H 5.733939 5.383886 5.106776 5.220876 5.696386 27 H 4.647822 4.541327 3.966596 4.381925 5.280800 28 O 5.317580 5.234367 4.249695 4.650848 6.179542 29 H 5.525939 5.540524 4.550610 5.009444 6.541879 30 H 6.187591 5.660090 4.362248 4.291367 6.440416 11 12 13 14 15 11 H 0.000000 12 H 2.478682 0.000000 13 H 4.284300 2.463086 0.000000 14 O 6.105927 4.943508 2.694684 0.000000 15 H 5.806934 4.701536 2.717306 0.963879 0.000000 16 H 5.827319 5.496668 3.769793 2.076675 2.437934 17 C 6.204652 5.794495 4.232409 3.732471 4.477669 18 C 5.790928 5.438881 4.325563 4.644723 5.316708 19 C 6.251590 6.326293 5.573869 5.935452 6.568601 20 C 7.042645 7.384499 6.538276 6.434476 7.069298 21 C 7.390128 7.654358 6.480856 5.813926 6.466462 22 C 7.008347 6.940805 5.445002 4.488519 5.191443 23 H 7.582959 7.468279 5.781304 4.305258 4.994602 24 H 8.192439 8.609899 7.433753 6.535537 7.159042 25 H 7.623944 8.176755 7.521621 7.500189 8.110513 26 H 6.275751 6.404228 5.981379 6.728965 7.323938 27 H 5.443096 4.748237 3.721228 4.580589 5.213181 28 O 6.304580 4.953558 2.828320 2.736735 3.560089 29 H 6.519464 4.928287 2.572485 2.258629 3.046081 30 H 7.254063 6.355624 4.165539 2.522222 3.447094 16 17 18 19 20 16 H 0.000000 17 C 2.781689 0.000000 18 C 3.900679 1.393912 0.000000 19 C 4.894894 2.416027 1.391157 0.000000 20 C 5.032795 2.799230 2.414320 1.390976 0.000000 21 C 4.227030 2.421955 2.781700 2.404305 1.391347 22 C 3.021954 1.395654 2.403041 2.772372 2.408763 23 H 2.759972 2.151209 3.388110 3.857611 3.389331 24 H 4.803574 3.400750 3.865399 3.389037 2.150859 25 H 6.029996 3.882856 3.396607 2.151239 1.083629 26 H 5.825820 3.394610 2.144837 1.083798 2.148428 27 H 4.285699 2.141149 1.081544 2.151679 3.395893 28 O 3.354014 2.398482 2.778685 4.153481 4.992500 29 H 3.473119 3.219850 3.714604 5.098992 5.908814 30 H 2.368071 2.129617 3.346271 4.499005 4.768911 21 22 23 24 25 21 C 0.000000 22 C 1.390453 0.000000 23 H 2.144548 1.085406 0.000000 24 H 1.083749 2.146604 2.464820 0.000000 25 H 2.150788 3.391985 4.284552 2.480811 0.000000 26 H 3.387820 3.856140 4.941333 4.286849 2.478369 27 H 3.863200 3.381515 4.279191 4.946863 4.292112 28 O 4.791628 3.660253 4.012257 5.748035 6.045468 29 H 5.612693 4.389983 4.567521 6.521672 6.972655 30 H 4.009141 2.646091 2.451864 4.701276 5.830762 26 27 28 29 30 26 H 0.000000 27 H 2.474834 0.000000 28 O 4.784303 2.437501 0.000000 29 H 5.723097 3.324766 0.965939 0.000000 30 H 5.436928 3.665678 2.061651 2.311434 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.564063 1.700710 0.122081 2 6 0 -0.659948 1.409896 -0.785987 3 6 0 -1.455099 0.168612 -0.442616 4 6 0 -2.358466 0.146766 0.623178 5 6 0 -3.076661 -1.006901 0.918017 6 6 0 -2.902284 -2.156665 0.154099 7 6 0 -2.007731 -2.144587 -0.910519 8 6 0 -1.294116 -0.988536 -1.206598 9 1 0 -0.599327 -0.986136 -2.039125 10 1 0 -1.868134 -3.033291 -1.514552 11 1 0 -3.463264 -3.054554 0.384787 12 1 0 -3.772542 -1.008194 1.748833 13 1 0 -2.498936 1.034182 1.225937 14 8 0 -1.448342 2.607709 -0.692810 15 1 0 -2.310690 2.442345 -1.090394 16 1 0 -0.277432 1.304453 -1.807742 17 6 0 1.566026 0.571050 0.142020 18 6 0 1.597283 -0.354947 1.183434 19 6 0 2.514667 -1.400624 1.166602 20 6 0 3.408255 -1.536273 0.109288 21 6 0 3.386494 -0.612451 -0.930868 22 6 0 2.474239 0.436682 -0.909143 23 1 0 2.477418 1.165086 -1.713832 24 1 0 4.087071 -0.701146 -1.752960 25 1 0 4.122775 -2.350900 0.099460 26 1 0 2.531507 -2.111656 1.984385 27 1 0 0.906757 -0.245000 2.008553 28 8 0 0.149493 2.002296 1.444973 29 1 0 -0.530519 2.684152 1.369510 30 1 0 1.045779 2.584232 -0.318099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7593697 0.4302273 0.3409794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.2220163223 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000029 -0.000048 Ang= -0.01 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. SCF Done: E(RB3LYP) = -692.568611197 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0041 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 -0.000004977 -0.000007720 0.000012104 2 6 -0.000004877 0.000009692 -0.000005678 3 6 0.000001220 0.000003356 0.000001494 4 6 -0.000003625 -0.000003037 -0.000002048 5 6 0.000003479 -0.000003428 0.000003462 6 6 -0.000001866 0.000006235 -0.000002421 7 6 -0.000004200 -0.000001043 -0.000001428 8 6 0.000005951 -0.000002363 0.000002880 9 1 -0.000000201 0.000000433 -0.000000112 10 1 0.000001521 0.000000464 -0.000000274 11 1 0.000000875 0.000000024 -0.000000752 12 1 -0.000000331 0.000000724 -0.000000576 13 1 -0.000000337 0.000000849 0.000001107 14 8 0.000007984 -0.000009673 -0.000000475 15 1 -0.000001187 0.000000030 -0.000001628 16 1 -0.000000984 -0.000002829 0.000001369 17 6 0.000008865 0.000002374 -0.000004424 18 6 -0.000004699 0.000001728 0.000002639 19 6 -0.000002727 -0.000008231 -0.000003254 20 6 0.000007235 0.000007559 0.000000279 21 6 -0.000006407 0.000004665 0.000002160 22 6 0.000000236 -0.000009602 -0.000000393 23 1 -0.000000094 0.000000638 -0.000000592 24 1 0.000001801 -0.000001040 -0.000000168 25 1 -0.000000417 -0.000000304 -0.000000773 26 1 0.000000517 0.000000600 0.000000633 27 1 -0.000001175 0.000000539 -0.000001158 28 8 0.000001599 0.000004837 -0.000002298 29 1 -0.000003346 0.000001626 0.000000006 30 1 0.000000166 0.000002895 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012104 RMS 0.000003816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011422 RMS 0.000001890 Search for a local minimum. Step number 15 out of a maximum of 166 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.00D-08 DEPred=-9.57D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.77D-03 DXMaxT set to 1.89D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00267 0.00464 0.00586 0.00943 Eigenvalues --- 0.01876 0.01915 0.02442 0.02777 0.02817 Eigenvalues --- 0.02832 0.02834 0.02843 0.02847 0.02848 Eigenvalues --- 0.02852 0.02859 0.02861 0.02862 0.02864 Eigenvalues --- 0.02864 0.02866 0.02869 0.04903 0.05392 Eigenvalues --- 0.06007 0.06744 0.07957 0.08388 0.15613 Eigenvalues --- 0.15834 0.15957 0.15980 0.15996 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16023 0.16727 Eigenvalues --- 0.17760 0.18554 0.19708 0.21307 0.21975 Eigenvalues --- 0.21990 0.22015 0.22093 0.22183 0.23487 Eigenvalues --- 0.23740 0.25067 0.25737 0.27163 0.31357 Eigenvalues --- 0.31745 0.32208 0.32726 0.33153 0.33240 Eigenvalues --- 0.33252 0.33265 0.33275 0.33290 0.33304 Eigenvalues --- 0.33344 0.33438 0.34091 0.40047 0.45509 Eigenvalues --- 0.49733 0.50399 0.50443 0.50653 0.50723 Eigenvalues --- 0.52714 0.56290 0.56492 0.56600 0.56757 Eigenvalues --- 0.56812 0.56982 0.59438 0.59998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.74611414D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89080 0.18579 -0.12077 0.04418 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93204 -0.00000 0.00000 -0.00002 -0.00002 2.93201 R2 2.85371 0.00000 0.00000 0.00001 0.00001 2.85372 R3 2.68106 0.00001 -0.00001 0.00003 0.00002 2.68108 R4 2.07562 -0.00000 -0.00000 0.00000 -0.00000 2.07562 R5 2.86027 0.00000 0.00000 0.00001 0.00001 2.86028 R6 2.71556 -0.00001 0.00000 -0.00004 -0.00003 2.71553 R7 2.07132 0.00000 -0.00000 0.00001 0.00001 2.07133 R8 2.64053 -0.00000 -0.00000 -0.00001 -0.00001 2.64052 R9 2.63789 0.00000 0.00000 0.00001 0.00001 2.63790 R10 2.62779 0.00000 0.00000 0.00001 0.00001 2.62780 R11 2.04454 0.00000 -0.00000 0.00000 0.00000 2.04454 R12 2.62933 -0.00000 0.00000 -0.00001 -0.00001 2.62932 R13 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R14 2.62786 0.00000 0.00000 0.00000 0.00000 2.62787 R15 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R16 2.62758 -0.00000 0.00000 -0.00001 -0.00001 2.62757 R17 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04766 R18 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R19 1.82147 -0.00000 0.00000 -0.00000 -0.00000 1.82146 R20 2.63411 -0.00000 -0.00000 -0.00001 -0.00001 2.63410 R21 2.63740 0.00000 0.00000 0.00001 0.00001 2.63741 R22 2.62891 0.00000 0.00000 0.00001 0.00001 2.62892 R23 2.04382 -0.00000 -0.00000 0.00000 -0.00000 2.04382 R24 2.62856 -0.00001 0.00000 -0.00002 -0.00002 2.62855 R25 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R26 2.62926 0.00000 0.00000 0.00001 0.00001 2.62927 R27 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R28 2.62758 -0.00001 0.00000 -0.00001 -0.00001 2.62756 R29 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R30 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R31 1.82536 0.00000 -0.00000 0.00001 0.00000 1.82537 A1 1.97245 0.00000 0.00001 0.00001 0.00002 1.97247 A2 1.93375 -0.00000 -0.00002 0.00001 -0.00000 1.93375 A3 1.83611 -0.00000 0.00000 -0.00000 0.00000 1.83611 A4 1.91833 0.00000 0.00000 -0.00000 0.00000 1.91833 A5 1.89234 0.00000 0.00001 -0.00000 0.00000 1.89234 A6 1.90799 -0.00000 -0.00001 -0.00002 -0.00003 1.90796 A7 2.02125 0.00001 -0.00001 0.00002 0.00001 2.02126 A8 1.81175 -0.00000 -0.00001 -0.00001 -0.00002 1.81173 A9 1.86324 -0.00000 0.00001 0.00000 0.00001 1.86325 A10 1.96130 -0.00000 0.00000 -0.00001 -0.00001 1.96129 A11 1.89222 -0.00000 0.00001 -0.00001 -0.00000 1.89221 A12 1.90932 0.00000 0.00000 0.00000 0.00001 1.90932 A13 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A14 2.08872 0.00000 -0.00000 0.00000 0.00000 2.08872 A15 2.07037 -0.00000 0.00000 0.00000 0.00000 2.07037 A16 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A17 2.08985 0.00000 -0.00000 0.00000 0.00000 2.08985 A18 2.08898 -0.00000 0.00000 -0.00000 -0.00000 2.08898 A19 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A20 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A21 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09485 A22 2.08722 0.00000 -0.00000 0.00000 0.00000 2.08722 A23 2.09783 -0.00000 0.00000 0.00000 0.00000 2.09784 A24 2.09812 -0.00000 0.00000 -0.00001 -0.00001 2.09812 A25 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A26 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A27 2.09102 0.00000 -0.00000 0.00001 0.00001 2.09103 A28 2.11003 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A29 2.08547 -0.00000 0.00000 -0.00001 -0.00000 2.08547 A30 2.08767 0.00000 -0.00000 0.00001 0.00001 2.08768 A31 1.89768 0.00000 -0.00000 0.00001 0.00001 1.89770 A32 2.11963 0.00000 0.00000 0.00000 0.00001 2.11964 A33 2.08730 -0.00000 -0.00000 -0.00001 -0.00001 2.08729 A34 2.07619 -0.00000 -0.00000 0.00001 0.00000 2.07620 A35 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A36 2.08074 -0.00000 0.00000 -0.00000 0.00000 2.08075 A37 2.10211 0.00000 -0.00000 0.00000 0.00000 2.10212 A38 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A39 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08776 A40 2.09393 0.00000 -0.00000 0.00001 0.00000 2.09393 A41 2.08686 0.00000 -0.00000 0.00001 0.00000 2.08687 A42 2.09879 0.00000 0.00000 0.00000 0.00001 2.09880 A43 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09749 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.09745 -0.00000 0.00000 -0.00001 -0.00001 2.09744 A46 2.09177 0.00000 -0.00000 0.00001 0.00001 2.09178 A47 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A48 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A49 2.08616 0.00000 -0.00000 0.00001 0.00001 2.08616 A50 1.85763 -0.00000 -0.00002 0.00002 -0.00000 1.85763 D1 1.01368 0.00000 -0.00002 0.00003 0.00000 1.01368 D2 -3.11125 -0.00000 -0.00004 0.00002 -0.00001 -3.11126 D3 -1.09473 -0.00000 -0.00003 0.00002 -0.00001 -1.09474 D4 -1.14804 -0.00000 -0.00002 0.00001 -0.00001 -1.14805 D5 1.01021 -0.00000 -0.00004 0.00001 -0.00003 1.01018 D6 3.02674 -0.00000 -0.00003 0.00001 -0.00002 3.02671 D7 3.07514 0.00000 -0.00001 0.00003 0.00002 3.07517 D8 -1.04979 0.00000 -0.00002 0.00002 0.00000 -1.04978 D9 0.96674 0.00000 -0.00002 0.00002 0.00001 0.96675 D10 -1.73257 -0.00000 -0.00004 -0.00001 -0.00005 -1.73262 D11 1.39681 -0.00000 -0.00003 -0.00001 -0.00004 1.39677 D12 0.43760 0.00000 -0.00005 0.00001 -0.00004 0.43756 D13 -2.71620 0.00000 -0.00004 0.00001 -0.00003 -2.71623 D14 2.52226 -0.00000 -0.00005 -0.00002 -0.00007 2.52219 D15 -0.63154 -0.00000 -0.00005 -0.00002 -0.00006 -0.63160 D16 -0.88300 0.00000 -0.00010 -0.00002 -0.00012 -0.88312 D17 -3.07541 -0.00000 -0.00010 -0.00005 -0.00015 -3.07556 D18 1.13269 -0.00000 -0.00011 -0.00003 -0.00013 1.13256 D19 1.35736 -0.00000 0.00005 -0.00001 0.00004 1.35740 D20 -1.78879 -0.00000 0.00006 -0.00002 0.00004 -1.78875 D21 -0.72063 0.00000 0.00007 -0.00000 0.00007 -0.72057 D22 2.41641 0.00000 0.00008 -0.00002 0.00006 2.41646 D23 -2.83311 0.00000 0.00006 0.00000 0.00007 -2.83304 D24 0.30393 0.00000 0.00007 -0.00001 0.00006 0.30399 D25 -2.94927 -0.00000 -0.00007 0.00000 -0.00007 -2.94934 D26 -0.75239 0.00000 -0.00009 0.00002 -0.00007 -0.75246 D27 1.35024 -0.00000 -0.00008 0.00000 -0.00008 1.35017 D28 -3.14132 -0.00000 0.00000 -0.00001 -0.00001 -3.14133 D29 -0.00228 0.00000 -0.00000 0.00001 0.00000 -0.00228 D30 0.00478 0.00000 -0.00000 0.00000 -0.00000 0.00478 D31 -3.13937 0.00000 -0.00001 0.00002 0.00001 -3.13935 D32 3.13717 0.00000 -0.00000 0.00001 0.00001 3.13718 D33 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D34 -0.00884 -0.00000 0.00000 -0.00000 -0.00000 -0.00884 D35 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13789 D36 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D37 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D38 -3.13756 -0.00000 0.00001 -0.00002 -0.00001 -3.13757 D39 0.00108 -0.00000 0.00001 -0.00002 -0.00001 0.00106 D40 -0.00379 -0.00000 0.00000 -0.00001 -0.00001 -0.00380 D41 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D42 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D43 0.00374 -0.00000 0.00000 -0.00001 -0.00001 0.00373 D44 -0.00022 0.00000 -0.00000 0.00001 0.00000 -0.00022 D45 -3.13649 0.00000 -0.00000 -0.00000 -0.00000 -3.13649 D46 3.13680 0.00000 -0.00000 0.00001 0.00001 3.13681 D47 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D48 0.00663 -0.00000 0.00000 -0.00000 0.00000 0.00663 D49 -3.14011 0.00000 0.00000 0.00001 0.00001 -3.14010 D50 -3.14027 0.00000 0.00000 0.00001 0.00001 -3.14026 D51 -0.00382 0.00000 -0.00000 0.00002 0.00002 -0.00381 D52 3.12157 -0.00000 0.00001 -0.00001 0.00000 3.12157 D53 -0.03037 -0.00000 0.00002 -0.00002 0.00000 -0.03036 D54 -0.00790 -0.00000 0.00000 -0.00001 -0.00000 -0.00790 D55 3.12336 -0.00000 0.00002 -0.00002 -0.00001 3.12335 D56 -3.11527 0.00000 -0.00001 0.00000 -0.00001 -3.11528 D57 0.03873 0.00000 -0.00002 0.00002 0.00000 0.03873 D58 0.01442 0.00000 -0.00000 0.00000 -0.00000 0.01442 D59 -3.11476 0.00000 -0.00001 0.00002 0.00001 -3.11475 D60 -0.00312 0.00000 -0.00000 0.00000 0.00000 -0.00312 D61 3.13722 0.00000 -0.00000 0.00002 0.00002 3.13724 D62 -3.13425 0.00000 -0.00001 0.00002 0.00001 -3.13424 D63 0.00609 0.00000 -0.00001 0.00003 0.00002 0.00611 D64 0.00777 0.00000 -0.00000 0.00001 0.00000 0.00777 D65 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D66 -3.13257 -0.00000 -0.00000 -0.00001 -0.00001 -3.13258 D67 -0.00033 -0.00000 0.00000 -0.00003 -0.00002 -0.00035 D68 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D69 3.12736 -0.00000 0.00000 -0.00000 0.00000 3.12736 D70 -3.13354 -0.00000 -0.00000 0.00001 0.00000 -3.13354 D71 -0.00489 0.00000 -0.00000 0.00002 0.00002 -0.00487 D72 -0.00989 0.00000 -0.00000 0.00001 0.00001 -0.00988 D73 3.11931 -0.00000 0.00000 -0.00001 -0.00000 3.11931 D74 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D75 -0.00938 -0.00000 0.00000 -0.00002 -0.00001 -0.00940 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.389577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5516 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4188 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5136 -DE/DX = 0.0 ! ! R6 R(2,14) 1.437 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3959 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3906 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3905 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9639 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3939 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3957 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0815 -DE/DX = 0.0 ! ! R24 R(19,20) 1.391 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0838 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3913 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3905 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0837 -DE/DX = 0.0 ! ! R30 R(22,23) 1.0854 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9659 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.0132 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.7958 -DE/DX = 0.0 ! ! A3 A(2,1,30) 105.2011 -DE/DX = 0.0 ! ! A4 A(17,1,28) 109.9124 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.4231 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.3199 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8092 -DE/DX = 0.0 ! ! A8 A(1,2,14) 103.8056 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.7556 -DE/DX = 0.0 ! ! A10 A(3,2,14) 112.3742 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.4161 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.3958 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.7015 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.6747 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.6233 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5706 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.7394 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.6898 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2935 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.6807 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0256 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.589 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.197 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.2135 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0258 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1668 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.8068 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.896 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.4886 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.6147 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.7291 -DE/DX = 0.0 ! ! A32 A(1,17,18) 121.4457 -DE/DX = 0.0 ! ! A33 A(1,17,22) 119.5936 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.9571 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.3372 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.2179 -DE/DX = 0.0 ! ! A37 A(19,18,27) 120.4423 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.4067 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.6202 -DE/DX = 0.0 ! ! A40 A(20,19,26) 119.9731 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.5684 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2518 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.1777 -DE/DX = 0.0 ! ! A44 A(20,21,22) 119.9715 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.175 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.8494 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.754 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.7142 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.528 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.4345 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 58.0795 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -178.2616 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) -62.7232 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -65.778 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) 57.8809 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 173.4193 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 176.1928 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) -60.1483 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) 55.3901 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -99.2691 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) 80.0315 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) 25.0724 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) -155.627 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) 144.5151 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) -36.1843 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -50.5922 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) -176.2082 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 64.8984 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 77.7708 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -102.4901 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -41.2893 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 138.4498 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -162.3253 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 17.4139 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -168.9808 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) -43.1087 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) 77.3633 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.9846 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -0.1307 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.2736 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -179.8725 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.7465 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) 0.0411 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.5063 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 179.7883 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.0848 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 179.9156 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -179.7692 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 0.0616 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.2174 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.9557 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.9524 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) 0.2141 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -0.0127 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.7075 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.7256 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.0307 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.3799 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.915 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) -179.9241 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.2191 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) 178.8525 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) -1.7398 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) -0.4524 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) 178.9552 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) -178.4919 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) 2.2191 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) 0.8262 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) -178.4628 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1788 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) 179.7494 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) -179.5791 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) 0.349 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 0.4449 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) 179.909 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) -179.483 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) -0.0189 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) -0.0743 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) 179.1844 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) -179.5388 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) -0.28 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) -0.5667 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) 178.7235 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) -179.8279 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) -0.5377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071545 0.059212 -0.072898 2 6 0 0.060795 0.088463 1.478356 3 6 0 1.416835 0.027842 2.148009 4 6 0 2.248169 1.148254 2.225647 5 6 0 3.489880 1.065946 2.846178 6 6 0 3.920884 -0.136879 3.396981 7 6 0 3.099931 -1.257144 3.327510 8 6 0 1.856673 -1.171486 2.710797 9 1 0 1.221327 -2.048842 2.661609 10 1 0 3.424231 -2.197383 3.757531 11 1 0 4.888450 -0.199071 3.880786 12 1 0 4.123623 1.943609 2.897006 13 1 0 1.924356 2.087532 1.797324 14 8 0 -0.651470 1.296057 1.793631 15 1 0 -0.551925 1.477276 2.735073 16 1 0 -0.526516 -0.776814 1.806659 17 6 0 0.746068 -1.169161 -0.635551 18 6 0 2.064059 -1.132259 -1.087798 19 6 0 2.670580 -2.283486 -1.579859 20 6 0 1.970540 -3.484701 -1.622785 21 6 0 0.652823 -3.527689 -1.178242 22 6 0 0.045204 -2.374668 -0.693782 23 1 0 -0.989582 -2.411651 -0.368272 24 1 0 0.093973 -4.455317 -1.219550 25 1 0 2.444958 -4.379595 -2.007940 26 1 0 3.694588 -2.240666 -1.932271 27 1 0 2.605588 -0.196452 -1.060451 28 8 0 0.683398 1.228152 -0.594514 29 1 0 0.257152 1.977424 -0.158689 30 1 0 -0.986291 0.040210 -0.367930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551567 0.000000 3 C 2.596771 1.513590 0.000000 4 C 3.347688 2.542873 1.397306 0.000000 5 C 4.606467 3.819036 2.421284 1.390569 0.000000 6 C 5.186128 4.316502 2.803092 2.412792 1.391379 7 C 4.739905 3.803469 2.423887 2.779486 2.404265 8 C 3.528493 2.516259 1.395914 2.402047 2.773408 9 H 3.639152 2.704625 2.148168 3.386132 3.857759 10 H 5.568206 4.661806 3.401739 3.863040 3.388833 11 H 6.237059 5.400056 3.886659 3.394975 2.150972 12 H 5.365689 4.686226 3.399686 2.144911 1.083747 13 H 3.323360 2.751522 2.150088 1.081924 2.143502 14 O 2.352970 1.437012 2.451905 2.935368 4.279204 15 H 3.206918 1.970676 2.514263 2.865012 4.064201 16 H 2.142277 1.096094 2.130870 3.402986 4.539582 17 C 1.510119 2.553394 3.103377 3.976577 4.964539 18 C 2.533720 3.476834 3.497882 4.026605 4.726652 19 C 3.809745 4.667955 4.561921 5.141706 5.610682 20 C 4.309020 5.102127 5.182995 6.029243 6.556555 21 C 3.798096 4.525988 4.928434 5.999669 6.733969 22 C 2.511964 3.284119 3.966006 5.078100 6.019546 23 H 2.705254 3.280838 4.251310 5.466659 6.518585 24 H 4.657927 5.284480 5.761001 6.921700 7.651579 25 H 5.392633 6.148336 6.144465 6.965565 7.369412 26 H 4.676874 5.501061 5.194514 5.555644 5.814565 27 H 2.731667 3.605925 3.428945 3.568532 4.199688 28 O 1.418755 2.446081 3.082224 3.226173 4.443086 29 H 1.929079 2.507318 3.235211 3.215078 4.506723 30 H 1.098372 2.123085 3.479241 4.291402 5.605242 6 7 8 9 10 6 C 0.000000 7 C 1.390605 0.000000 8 C 2.408781 1.390454 0.000000 9 H 3.388802 2.144612 1.084361 0.000000 10 H 2.149962 1.083576 2.146009 2.464932 0.000000 11 H 1.083568 2.150450 3.392070 4.284371 2.480400 12 H 2.149305 3.387935 3.857143 4.941498 4.286895 13 H 3.390137 3.861386 3.385293 4.283787 4.944950 14 O 5.052767 4.790056 3.636034 3.930535 5.715974 15 H 4.801004 4.600444 3.580205 3.947573 5.509842 16 H 4.766341 3.961669 2.579306 2.324640 4.629505 17 C 5.235110 4.610235 3.525832 3.445428 5.246805 18 C 4.954979 4.536912 3.804454 3.950743 5.144100 19 C 5.562384 5.031898 4.506520 4.488367 5.391023 20 C 6.341119 5.544633 4.913640 4.580288 5.719982 21 C 6.565857 5.607630 4.703783 4.153870 5.814831 22 C 6.063245 5.172138 4.039830 3.570445 5.591372 23 H 6.592753 5.631679 4.372624 3.768279 6.045651 24 H 7.389621 6.319797 5.416482 4.703768 6.400016 25 H 7.027956 6.216568 5.736247 5.360445 6.241929 26 H 5.733939 5.383886 5.106776 5.220876 5.696386 27 H 4.647822 4.541327 3.966596 4.381925 5.280800 28 O 5.317580 5.234367 4.249695 4.650848 6.179542 29 H 5.525939 5.540524 4.550610 5.009444 6.541879 30 H 6.187591 5.660090 4.362248 4.291367 6.440416 11 12 13 14 15 11 H 0.000000 12 H 2.478682 0.000000 13 H 4.284300 2.463086 0.000000 14 O 6.105927 4.943508 2.694684 0.000000 15 H 5.806934 4.701536 2.717306 0.963879 0.000000 16 H 5.827319 5.496668 3.769793 2.076675 2.437934 17 C 6.204652 5.794495 4.232409 3.732471 4.477669 18 C 5.790928 5.438881 4.325563 4.644723 5.316708 19 C 6.251590 6.326293 5.573869 5.935452 6.568601 20 C 7.042645 7.384499 6.538276 6.434476 7.069298 21 C 7.390128 7.654358 6.480856 5.813926 6.466462 22 C 7.008347 6.940805 5.445002 4.488519 5.191443 23 H 7.582959 7.468279 5.781304 4.305258 4.994602 24 H 8.192439 8.609899 7.433753 6.535537 7.159042 25 H 7.623944 8.176755 7.521621 7.500189 8.110513 26 H 6.275751 6.404228 5.981379 6.728965 7.323938 27 H 5.443096 4.748237 3.721228 4.580589 5.213181 28 O 6.304580 4.953558 2.828320 2.736735 3.560089 29 H 6.519464 4.928287 2.572485 2.258629 3.046081 30 H 7.254063 6.355624 4.165539 2.522222 3.447094 16 17 18 19 20 16 H 0.000000 17 C 2.781689 0.000000 18 C 3.900679 1.393912 0.000000 19 C 4.894894 2.416027 1.391157 0.000000 20 C 5.032795 2.799230 2.414320 1.390976 0.000000 21 C 4.227030 2.421955 2.781700 2.404305 1.391347 22 C 3.021954 1.395654 2.403041 2.772372 2.408763 23 H 2.759972 2.151209 3.388110 3.857611 3.389331 24 H 4.803574 3.400750 3.865399 3.389037 2.150859 25 H 6.029996 3.882856 3.396607 2.151239 1.083629 26 H 5.825820 3.394610 2.144837 1.083798 2.148428 27 H 4.285699 2.141149 1.081544 2.151679 3.395893 28 O 3.354014 2.398482 2.778685 4.153481 4.992500 29 H 3.473119 3.219850 3.714604 5.098992 5.908814 30 H 2.368071 2.129617 3.346271 4.499005 4.768911 21 22 23 24 25 21 C 0.000000 22 C 1.390453 0.000000 23 H 2.144548 1.085406 0.000000 24 H 1.083749 2.146604 2.464820 0.000000 25 H 2.150788 3.391985 4.284552 2.480811 0.000000 26 H 3.387820 3.856140 4.941333 4.286849 2.478369 27 H 3.863200 3.381515 4.279191 4.946863 4.292112 28 O 4.791628 3.660253 4.012257 5.748035 6.045468 29 H 5.612693 4.389983 4.567521 6.521672 6.972655 30 H 4.009141 2.646091 2.451864 4.701276 5.830762 26 27 28 29 30 26 H 0.000000 27 H 2.474834 0.000000 28 O 4.784303 2.437501 0.000000 29 H 5.723097 3.324766 0.965939 0.000000 30 H 5.436928 3.665678 2.061651 2.311434 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.564063 1.700710 0.122081 2 6 0 -0.659948 1.409896 -0.785987 3 6 0 -1.455099 0.168612 -0.442616 4 6 0 -2.358466 0.146766 0.623178 5 6 0 -3.076661 -1.006901 0.918017 6 6 0 -2.902284 -2.156665 0.154099 7 6 0 -2.007731 -2.144587 -0.910519 8 6 0 -1.294116 -0.988536 -1.206598 9 1 0 -0.599327 -0.986136 -2.039125 10 1 0 -1.868134 -3.033291 -1.514552 11 1 0 -3.463264 -3.054554 0.384787 12 1 0 -3.772542 -1.008194 1.748833 13 1 0 -2.498936 1.034182 1.225937 14 8 0 -1.448342 2.607709 -0.692810 15 1 0 -2.310690 2.442345 -1.090394 16 1 0 -0.277432 1.304453 -1.807742 17 6 0 1.566026 0.571050 0.142020 18 6 0 1.597283 -0.354947 1.183434 19 6 0 2.514667 -1.400624 1.166602 20 6 0 3.408255 -1.536273 0.109288 21 6 0 3.386494 -0.612451 -0.930868 22 6 0 2.474239 0.436682 -0.909143 23 1 0 2.477418 1.165086 -1.713832 24 1 0 4.087071 -0.701146 -1.752960 25 1 0 4.122775 -2.350900 0.099460 26 1 0 2.531507 -2.111656 1.984385 27 1 0 0.906757 -0.245000 2.008553 28 8 0 0.149493 2.002296 1.444973 29 1 0 -0.530519 2.684152 1.369510 30 1 0 1.045779 2.584232 -0.318099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7593697 0.4302273 0.3409794 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14236 -19.12565 -10.23841 -10.23287 -10.18713 Alpha occ. eigenvalues -- -10.18154 -10.17985 -10.17952 -10.17916 -10.17873 Alpha occ. eigenvalues -- -10.17846 -10.17525 -10.17451 -10.17274 -10.17204 Alpha occ. eigenvalues -- -10.16869 -1.05076 -1.02318 -0.86804 -0.86116 Alpha occ. eigenvalues -- -0.79184 -0.76347 -0.75504 -0.74871 -0.71490 Alpha occ. eigenvalues -- -0.64806 -0.61618 -0.61361 -0.60349 -0.57745 Alpha occ. eigenvalues -- -0.54686 -0.51921 -0.50941 -0.50710 -0.48183 Alpha occ. eigenvalues -- -0.46558 -0.45590 -0.45435 -0.44194 -0.43237 Alpha occ. eigenvalues -- -0.42883 -0.42143 -0.41776 -0.38947 -0.37489 Alpha occ. eigenvalues -- -0.36847 -0.36384 -0.35453 -0.34964 -0.34649 Alpha occ. eigenvalues -- -0.33553 -0.30471 -0.28899 -0.26226 -0.25875 Alpha occ. eigenvalues -- -0.25415 -0.24884 Alpha virt. eigenvalues -- -0.02531 -0.02162 -0.01619 -0.01356 -0.00691 Alpha virt. eigenvalues -- 0.00562 0.00889 0.01734 0.02425 0.03135 Alpha virt. eigenvalues -- 0.03348 0.03760 0.04841 0.05474 0.05737 Alpha virt. eigenvalues -- 0.06298 0.06680 0.07050 0.07372 0.08491 Alpha virt. eigenvalues -- 0.09133 0.09287 0.09478 0.10787 0.11290 Alpha virt. eigenvalues -- 0.11617 0.11817 0.12131 0.12411 0.12664 Alpha virt. eigenvalues -- 0.13121 0.14325 0.14699 0.14843 0.15042 Alpha virt. eigenvalues -- 0.15212 0.15795 0.15836 0.16282 0.16515 Alpha virt. eigenvalues -- 0.16918 0.17270 0.17559 0.18201 0.18602 Alpha virt. eigenvalues -- 0.18959 0.19286 0.19580 0.19981 0.20215 Alpha virt. eigenvalues -- 0.20448 0.20511 0.20935 0.21099 0.21601 Alpha virt. eigenvalues -- 0.21719 0.21941 0.22226 0.22796 0.23304 Alpha virt. eigenvalues -- 0.23502 0.23976 0.24269 0.24546 0.24882 Alpha virt. eigenvalues -- 0.25275 0.25808 0.26208 0.26425 0.26788 Alpha virt. eigenvalues -- 0.26905 0.27458 0.27535 0.28000 0.28224 Alpha virt. eigenvalues -- 0.29050 0.29534 0.30099 0.30434 0.31806 Alpha virt. eigenvalues -- 0.32474 0.32959 0.33042 0.33284 0.33961 Alpha virt. eigenvalues -- 0.34335 0.34584 0.35315 0.35905 0.36805 Alpha virt. eigenvalues -- 0.37450 0.38641 0.39323 0.40573 0.41594 Alpha virt. eigenvalues -- 0.43174 0.44059 0.45080 0.46995 0.49225 Alpha virt. eigenvalues -- 0.49877 0.50334 0.50796 0.51156 0.51776 Alpha virt. eigenvalues -- 0.52212 0.52550 0.52940 0.53517 0.53780 Alpha virt. eigenvalues -- 0.54215 0.55063 0.55559 0.55738 0.56612 Alpha virt. eigenvalues -- 0.57931 0.58177 0.58559 0.58809 0.59799 Alpha virt. eigenvalues -- 0.60344 0.60576 0.61029 0.62382 0.63138 Alpha virt. eigenvalues -- 0.63431 0.64005 0.64570 0.64817 0.65065 Alpha virt. eigenvalues -- 0.65546 0.65710 0.66476 0.66754 0.67394 Alpha virt. eigenvalues -- 0.67688 0.68643 0.69362 0.69717 0.70473 Alpha virt. eigenvalues -- 0.70684 0.71667 0.72218 0.73042 0.73259 Alpha virt. eigenvalues -- 0.73680 0.74953 0.76014 0.76988 0.77432 Alpha virt. eigenvalues -- 0.77852 0.78250 0.78916 0.79675 0.79769 Alpha virt. eigenvalues -- 0.80458 0.80994 0.81443 0.81817 0.82119 Alpha virt. eigenvalues -- 0.82853 0.83443 0.83586 0.84572 0.84710 Alpha virt. eigenvalues -- 0.85518 0.86022 0.86829 0.87383 0.87838 Alpha virt. eigenvalues -- 0.88997 0.91341 0.93942 0.94865 0.96851 Alpha virt. eigenvalues -- 0.98417 0.99442 1.00399 1.01204 1.01324 Alpha virt. eigenvalues -- 1.04109 1.04645 1.07470 1.08209 1.10537 Alpha virt. eigenvalues -- 1.12287 1.12585 1.14017 1.14606 1.15734 Alpha virt. eigenvalues -- 1.16601 1.17267 1.18057 1.20246 1.20676 Alpha virt. eigenvalues -- 1.21256 1.21637 1.23112 1.23327 1.24463 Alpha virt. eigenvalues -- 1.25115 1.25932 1.27639 1.28813 1.29356 Alpha virt. eigenvalues -- 1.30446 1.30624 1.32089 1.32695 1.33975 Alpha virt. eigenvalues -- 1.34188 1.34815 1.35124 1.36303 1.36753 Alpha virt. eigenvalues -- 1.37182 1.37600 1.38238 1.39558 1.40582 Alpha virt. eigenvalues -- 1.41072 1.41881 1.44711 1.46089 1.47497 Alpha virt. eigenvalues -- 1.49348 1.49989 1.50300 1.51952 1.52978 Alpha virt. eigenvalues -- 1.53316 1.53943 1.54772 1.56442 1.57268 Alpha virt. eigenvalues -- 1.57662 1.58263 1.58973 1.60026 1.62526 Alpha virt. eigenvalues -- 1.63485 1.64533 1.66449 1.67199 1.68325 Alpha virt. eigenvalues -- 1.69186 1.69988 1.71621 1.72339 1.76359 Alpha virt. eigenvalues -- 1.78152 1.79599 1.79724 1.82155 1.84328 Alpha virt. eigenvalues -- 1.85861 1.87486 1.91836 1.93769 1.94371 Alpha virt. eigenvalues -- 1.96228 1.97511 1.99812 2.01244 2.02414 Alpha virt. eigenvalues -- 2.06662 2.09587 2.11340 2.14460 2.17410 Alpha virt. eigenvalues -- 2.18163 2.19878 2.20890 2.23445 2.24871 Alpha virt. eigenvalues -- 2.27065 2.30114 2.34020 2.34488 2.35551 Alpha virt. eigenvalues -- 2.35949 2.36893 2.40077 2.41564 2.44915 Alpha virt. eigenvalues -- 2.47030 2.51396 2.54352 2.58034 2.61186 Alpha virt. eigenvalues -- 2.62785 2.66336 2.66735 2.67367 2.67679 Alpha virt. eigenvalues -- 2.68536 2.69946 2.71619 2.72410 2.74641 Alpha virt. eigenvalues -- 2.75225 2.76462 2.77110 2.77814 2.79060 Alpha virt. eigenvalues -- 2.79659 2.81793 2.84368 2.84753 2.85120 Alpha virt. eigenvalues -- 2.85589 2.86596 2.90567 2.91895 2.92824 Alpha virt. eigenvalues -- 2.93415 2.94724 2.98112 2.98233 2.98723 Alpha virt. eigenvalues -- 2.99953 3.02009 3.04207 3.06867 3.07849 Alpha virt. eigenvalues -- 3.11057 3.11764 3.12805 3.13683 3.14925 Alpha virt. eigenvalues -- 3.15221 3.17152 3.18153 3.21051 3.21577 Alpha virt. eigenvalues -- 3.23627 3.24166 3.25360 3.27023 3.27419 Alpha virt. eigenvalues -- 3.29485 3.30313 3.30610 3.31282 3.32779 Alpha virt. eigenvalues -- 3.33246 3.34286 3.34812 3.37075 3.38552 Alpha virt. eigenvalues -- 3.39097 3.40771 3.41902 3.44319 3.44901 Alpha virt. eigenvalues -- 3.46906 3.48357 3.48765 3.50290 3.51490 Alpha virt. eigenvalues -- 3.52948 3.53733 3.56507 3.57051 3.57682 Alpha virt. eigenvalues -- 3.58417 3.58669 3.59226 3.59624 3.60313 Alpha virt. eigenvalues -- 3.62171 3.63216 3.64142 3.64910 3.65973 Alpha virt. eigenvalues -- 3.67340 3.69410 3.70507 3.71100 3.73140 Alpha virt. eigenvalues -- 3.74557 3.75349 3.75792 3.75868 3.77134 Alpha virt. eigenvalues -- 3.78127 3.78778 3.79570 3.80683 3.81226 Alpha virt. eigenvalues -- 3.83735 3.85542 3.87398 3.89665 3.90237 Alpha virt. eigenvalues -- 3.91651 3.92938 3.93246 3.94309 3.94878 Alpha virt. eigenvalues -- 3.95241 3.95510 3.97878 3.98651 3.99867 Alpha virt. eigenvalues -- 4.02427 4.03566 4.09628 4.12694 4.15442 Alpha virt. eigenvalues -- 4.17359 4.20673 4.25052 4.29894 4.40021 Alpha virt. eigenvalues -- 4.54041 4.54562 4.57493 4.59186 4.65524 Alpha virt. eigenvalues -- 4.69101 4.83460 4.83978 4.89235 4.90395 Alpha virt. eigenvalues -- 5.13122 5.19904 5.29942 5.30713 5.47222 Alpha virt. eigenvalues -- 5.52978 5.81559 5.86422 6.88471 6.92979 Alpha virt. eigenvalues -- 7.03513 7.03906 7.06304 7.11373 7.18123 Alpha virt. eigenvalues -- 7.26497 7.35557 7.40023 23.69937 23.70447 Alpha virt. eigenvalues -- 23.89272 23.97150 24.00792 24.01397 24.05077 Alpha virt. eigenvalues -- 24.06748 24.10767 24.11621 24.12184 24.13012 Alpha virt. eigenvalues -- 24.16289 24.20999 49.98813 50.04682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.341509 -1.268493 0.067273 -0.318356 -0.189873 -0.082453 2 C -1.268493 12.810628 -4.023920 0.102083 -1.749789 -0.147495 3 C 0.067273 -4.023920 11.039210 -0.615616 0.916545 -0.902743 4 C -0.318356 0.102083 -0.615616 11.622132 -2.023152 0.131681 5 C -0.189873 -1.749789 0.916545 -2.023152 7.982402 0.436737 6 C -0.082453 -0.147495 -0.902743 0.131681 0.436737 5.721341 7 C 0.082262 0.104223 -0.140021 -0.952543 0.626441 0.203672 8 C 0.169566 0.760473 -1.939517 -2.162654 -0.454394 0.290954 9 H 0.013912 -0.065064 -0.061871 -0.004935 -0.001611 0.028588 10 H -0.000810 0.002965 0.010619 -0.019442 0.026910 -0.067436 11 H -0.000222 0.002305 -0.005657 0.032855 -0.084470 0.436929 12 H 0.001758 0.001254 0.031283 -0.057702 0.415052 -0.074146 13 H -0.005571 -0.036045 -0.028890 0.427053 -0.070440 0.027889 14 O -0.119093 0.019277 0.000719 0.062320 0.125783 0.019289 15 H -0.019137 -0.007811 0.104312 -0.113456 0.011175 0.000255 16 H -0.082772 0.282666 -0.054907 0.000282 0.019505 0.003659 17 C -3.383346 -0.719082 0.999162 0.324435 0.070658 0.044235 18 C -0.246505 -0.798144 0.667829 0.250058 0.290670 -0.029938 19 C -0.770886 0.086391 -0.133710 0.008486 0.027837 0.042363 20 C 0.146846 -0.074341 0.018581 -0.001491 0.002785 -0.001042 21 C -0.472648 0.213234 -0.114582 -0.018665 0.005529 0.003863 22 C 1.861436 0.452680 -0.670007 -0.174799 -0.166701 -0.001833 23 H -0.001678 0.001711 0.005506 0.002043 0.000224 -0.000002 24 H 0.002492 0.001022 -0.000834 -0.000099 -0.000011 0.000013 25 H 0.000695 -0.000383 0.000787 0.000121 0.000029 -0.000036 26 H 0.001606 0.001295 -0.000585 0.000544 -0.000138 0.000091 27 H -0.006690 0.007101 -0.002107 0.000827 -0.006516 -0.000082 28 O -0.089489 0.011960 0.007447 -0.012438 0.060386 -0.009087 29 H 0.178113 -0.098612 0.005620 0.021083 0.014625 0.000292 30 H 0.363680 0.071977 -0.024351 -0.023768 0.005914 -0.000666 7 8 9 10 11 12 1 C 0.082262 0.169566 0.013912 -0.000810 -0.000222 0.001758 2 C 0.104223 0.760473 -0.065064 0.002965 0.002305 0.001254 3 C -0.140021 -1.939517 -0.061871 0.010619 -0.005657 0.031283 4 C -0.952543 -2.162654 -0.004935 -0.019442 0.032855 -0.057702 5 C 0.626441 -0.454394 -0.001611 0.026910 -0.084470 0.415052 6 C 0.203672 0.290954 0.028588 -0.067436 0.436929 -0.074146 7 C 6.323825 -0.223383 -0.042636 0.415107 -0.078925 0.019240 8 C -0.223383 9.505772 0.464164 -0.031481 0.034098 -0.000109 9 H -0.042636 0.464164 0.583774 -0.005865 -0.000454 0.000103 10 H 0.415107 -0.031481 -0.005865 0.590430 -0.005589 -0.000422 11 H -0.078925 0.034098 -0.000454 -0.005589 0.591188 -0.005654 12 H 0.019240 -0.000109 0.000103 -0.000422 -0.005654 0.591711 13 H -0.009976 0.030678 -0.000424 0.000095 -0.000431 -0.006162 14 O -0.021349 -0.025510 0.000675 0.000030 -0.000012 0.000072 15 H -0.005634 0.052103 0.000317 0.000004 -0.000002 0.000041 16 H 0.032637 0.053647 0.008067 -0.000037 -0.000005 0.000028 17 C -0.147822 -0.369323 -0.000628 0.000928 0.000240 -0.000882 18 C -0.036414 -0.393457 0.000237 -0.000471 -0.000363 0.000114 19 C 0.004656 0.078521 -0.003584 0.000287 0.000037 0.000179 20 C -0.003852 0.005142 -0.000559 0.000050 -0.000037 0.000013 21 C 0.027480 0.041390 -0.001001 0.000044 0.000013 -0.000008 22 C 0.010546 0.372326 0.003721 -0.000405 -0.000046 -0.000194 23 H -0.001105 -0.006095 -0.000137 0.000001 0.000000 -0.000000 24 H 0.000405 -0.000337 0.000003 0.000000 0.000000 -0.000000 25 H 0.000175 -0.000958 0.000004 -0.000000 0.000000 0.000000 26 H -0.000199 -0.000780 -0.000002 0.000001 -0.000000 0.000000 27 H 0.001660 0.000658 -0.000050 -0.000001 0.000003 0.000007 28 O 0.016830 -0.017928 -0.000365 -0.000004 0.000010 -0.000215 29 H 0.000758 -0.011212 0.000024 -0.000000 0.000000 -0.000006 30 H 0.003311 0.026943 -0.000242 -0.000001 0.000000 -0.000003 13 14 15 16 17 18 1 C -0.005571 -0.119093 -0.019137 -0.082772 -3.383346 -0.246505 2 C -0.036045 0.019277 -0.007811 0.282666 -0.719082 -0.798144 3 C -0.028890 0.000719 0.104312 -0.054907 0.999162 0.667829 4 C 0.427053 0.062320 -0.113456 0.000282 0.324435 0.250058 5 C -0.070440 0.125783 0.011175 0.019505 0.070658 0.290670 6 C 0.027889 0.019289 0.000255 0.003659 0.044235 -0.029938 7 C -0.009976 -0.021349 -0.005634 0.032637 -0.147822 -0.036414 8 C 0.030678 -0.025510 0.052103 0.053647 -0.369323 -0.393457 9 H -0.000424 0.000675 0.000317 0.008067 -0.000628 0.000237 10 H 0.000095 0.000030 0.000004 -0.000037 0.000928 -0.000471 11 H -0.000431 -0.000012 -0.000002 -0.000005 0.000240 -0.000363 12 H -0.006162 0.000072 0.000041 0.000028 -0.000882 0.000114 13 H 0.571227 0.006004 -0.001045 0.000002 0.002707 -0.003332 14 O 0.006004 8.130071 0.225565 -0.035595 -0.024776 0.054263 15 H -0.001045 0.225565 0.474497 -0.004283 0.017817 0.001377 16 H 0.000002 -0.035595 -0.004283 0.641392 0.052023 0.051303 17 C 0.002707 -0.024776 0.017817 0.052023 10.610934 -0.438435 18 C -0.003332 0.054263 0.001377 0.051303 -0.438435 9.530913 19 C -0.001738 0.004948 -0.000234 -0.004454 1.017984 -1.193978 20 C 0.000031 0.000535 -0.000087 0.001886 -0.780089 0.308977 21 C -0.000065 -0.002134 0.000596 -0.004352 0.649229 -0.572136 22 C 0.001010 -0.008960 -0.006493 -0.059378 -2.938969 -1.485766 23 H 0.000000 -0.000584 0.000038 0.001457 -0.069358 0.034173 24 H -0.000000 -0.000003 0.000000 -0.000014 0.017207 -0.014614 25 H 0.000000 0.000001 -0.000000 0.000002 -0.002413 0.024675 26 H 0.000000 -0.000001 0.000000 -0.000000 0.038066 -0.086301 27 H -0.000145 -0.000447 0.000010 -0.000146 -0.071806 0.476181 28 O 0.000375 -0.008757 -0.002359 0.007398 0.286932 -0.174636 29 H 0.000818 0.024601 -0.000287 0.000741 -0.090908 0.016489 30 H -0.000126 -0.004931 -0.000435 -0.007331 -0.082790 -0.013137 19 20 21 22 23 24 1 C -0.770886 0.146846 -0.472648 1.861436 -0.001678 0.002492 2 C 0.086391 -0.074341 0.213234 0.452680 0.001711 0.001022 3 C -0.133710 0.018581 -0.114582 -0.670007 0.005506 -0.000834 4 C 0.008486 -0.001491 -0.018665 -0.174799 0.002043 -0.000099 5 C 0.027837 0.002785 0.005529 -0.166701 0.000224 -0.000011 6 C 0.042363 -0.001042 0.003863 -0.001833 -0.000002 0.000013 7 C 0.004656 -0.003852 0.027480 0.010546 -0.001105 0.000405 8 C 0.078521 0.005142 0.041390 0.372326 -0.006095 -0.000337 9 H -0.003584 -0.000559 -0.001001 0.003721 -0.000137 0.000003 10 H 0.000287 0.000050 0.000044 -0.000405 0.000001 0.000000 11 H 0.000037 -0.000037 0.000013 -0.000046 0.000000 0.000000 12 H 0.000179 0.000013 -0.000008 -0.000194 -0.000000 -0.000000 13 H -0.001738 0.000031 -0.000065 0.001010 0.000000 -0.000000 14 O 0.004948 0.000535 -0.002134 -0.008960 -0.000584 -0.000003 15 H -0.000234 -0.000087 0.000596 -0.006493 0.000038 0.000000 16 H -0.004454 0.001886 -0.004352 -0.059378 0.001457 -0.000014 17 C 1.017984 -0.780089 0.649229 -2.938969 -0.069358 0.017207 18 C -1.193978 0.308977 -0.572136 -1.485766 0.034173 -0.014614 19 C 6.497401 0.161032 0.480394 -0.450277 -0.008212 0.026045 20 C 0.161032 5.345665 0.155622 0.459015 0.025761 -0.068770 21 C 0.480394 0.155622 5.928658 -0.552201 -0.071702 0.427107 22 C -0.450277 0.459015 -0.552201 9.528132 0.418061 -0.053535 23 H -0.008212 0.025761 -0.071702 0.418061 0.587219 -0.006088 24 H 0.026045 -0.068770 0.427107 -0.053535 -0.006088 0.594130 25 H -0.070051 0.434353 -0.079978 0.028993 -0.000452 -0.005699 26 H 0.445637 -0.081694 0.028022 -0.010312 0.000110 -0.000436 27 H -0.085641 0.033127 -0.013111 0.015862 -0.000415 0.000097 28 O 0.068805 -0.000595 -0.005615 0.051578 0.000487 0.000017 29 H -0.016986 -0.000371 0.001797 -0.013052 -0.000138 -0.000001 30 H -0.002739 -0.000482 0.020919 -0.012208 0.004344 -0.000043 25 26 27 28 29 30 1 C 0.000695 0.001606 -0.006690 -0.089489 0.178113 0.363680 2 C -0.000383 0.001295 0.007101 0.011960 -0.098612 0.071977 3 C 0.000787 -0.000585 -0.002107 0.007447 0.005620 -0.024351 4 C 0.000121 0.000544 0.000827 -0.012438 0.021083 -0.023768 5 C 0.000029 -0.000138 -0.006516 0.060386 0.014625 0.005914 6 C -0.000036 0.000091 -0.000082 -0.009087 0.000292 -0.000666 7 C 0.000175 -0.000199 0.001660 0.016830 0.000758 0.003311 8 C -0.000958 -0.000780 0.000658 -0.017928 -0.011212 0.026943 9 H 0.000004 -0.000002 -0.000050 -0.000365 0.000024 -0.000242 10 H -0.000000 0.000001 -0.000001 -0.000004 -0.000000 -0.000001 11 H 0.000000 -0.000000 0.000003 0.000010 0.000000 0.000000 12 H 0.000000 0.000000 0.000007 -0.000215 -0.000006 -0.000003 13 H 0.000000 0.000000 -0.000145 0.000375 0.000818 -0.000126 14 O 0.000001 -0.000001 -0.000447 -0.008757 0.024601 -0.004931 15 H -0.000000 0.000000 0.000010 -0.002359 -0.000287 -0.000435 16 H 0.000002 -0.000000 -0.000146 0.007398 0.000741 -0.007331 17 C -0.002413 0.038066 -0.071806 0.286932 -0.090908 -0.082790 18 C 0.024675 -0.086301 0.476181 -0.174636 0.016489 -0.013137 19 C -0.070051 0.445637 -0.085641 0.068805 -0.016986 -0.002739 20 C 0.434353 -0.081694 0.033127 -0.000595 -0.000371 -0.000482 21 C -0.079978 0.028022 -0.013111 -0.005615 0.001797 0.020919 22 C 0.028993 -0.010312 0.015862 0.051578 -0.013052 -0.012208 23 H -0.000452 0.000110 -0.000415 0.000487 -0.000138 0.004344 24 H -0.005699 -0.000436 0.000097 0.000017 -0.000001 -0.000043 25 H 0.594767 -0.005838 -0.000397 0.000005 0.000000 0.000001 26 H -0.005838 0.593543 -0.005457 0.000062 -0.000004 0.000028 27 H -0.000397 -0.005457 0.547341 -0.002858 -0.001029 -0.000544 28 O 0.000005 0.000062 -0.002858 8.036967 0.226279 -0.044676 29 H 0.000000 -0.000004 -0.001029 0.226279 0.493762 -0.006194 30 H 0.000001 0.000028 -0.000544 -0.044676 -0.006194 0.618585 Mulliken charges: 1 1 C -0.173125 2 C 0.055932 3 C 0.844424 4 C -0.486886 5 C -0.292115 6 C -0.074892 7 C -0.209369 8 C -0.249297 9 H 0.085839 10 H 0.084494 11 H 0.084188 12 H 0.084647 13 H 0.096501 14 O -0.421998 15 H 0.273154 16 H 0.096579 17 C 0.988071 18 C -0.219633 19 C -0.208514 20 C -0.086009 21 C -0.075700 22 C -0.598225 23 H 0.084832 24 H 0.081945 25 H 0.081598 26 H 0.082743 27 H 0.114568 28 O -0.406515 29 H 0.253798 30 H 0.108965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064160 2 C 0.152512 3 C 0.844424 4 C -0.390384 5 C -0.207468 6 C 0.009296 7 C -0.124874 8 C -0.163458 14 O -0.148844 17 C 0.988071 18 C -0.105066 19 C -0.125772 20 C -0.004411 21 C 0.006245 22 C -0.513393 28 O -0.152718 Electronic spatial extent (au): = 3483.8846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2910 Y= -0.8836 Z= -1.5641 Tot= 2.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.1035 YY= -92.2871 ZZ= -92.5269 XY= -3.0883 XZ= -5.0548 YZ= -2.6608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5357 YY= -0.6479 ZZ= -0.8877 XY= -3.0883 XZ= -5.0548 YZ= -2.6608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0071 YYY= 3.2190 ZZZ= -2.8191 XYY= -10.4464 XXY= -3.0580 XXZ= -0.9711 XZZ= -5.5172 YZZ= 3.3197 YYZ= 2.3237 XYZ= -4.6352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2833.8162 YYYY= -1353.7442 ZZZZ= -602.1255 XXXY= -87.2522 XXXZ= -87.3459 YYYX= 1.2009 YYYZ= 30.2258 ZZZX= -16.6989 ZZZY= -12.2067 XXYY= -623.0118 XXZZ= -547.4967 YYZZ= -317.8292 XXYZ= -32.3637 YYXZ= 1.8972 ZZXY= -24.8392 N-N= 1.059222016322D+03 E-N=-3.731787148636D+03 KE= 6.897080076685D+02 B after Tr= -0.114261 -0.063917 0.071724 Rot= 0.999885 -0.000327 -0.011164 -0.010299 Ang= -1.74 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,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,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 C,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,22,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.55156734 B2=1.51358999 B3=1.39730635 B4=1.39056874 B5=1.39137924 B6=1.39060535 B7=1.39591378 B8=1.08436079 B9=1.08357615 B10=1.08356793 B11=1.08374667 B12=1.08192357 B13=1.43701201 B14=0.96387866 B15=1.09609369 B16=1.51011906 B17=1.39391168 B18=1.39115711 B19=1.39097631 B20=1.39134651 B21=1.39045343 B22=1.08540612 B23=1.08374884 B24=1.08362906 B25=1.08379829 B26=1.08154351 B27=1.41875508 B28=0.96593905 B29=1.09837191 A1=115.80919124 A2=121.70148795 A3=120.57060352 A4=120.29349195 A5=119.58897523 A6=118.62332136 A7=119.48860539 A8=119.80677592 A9=120.2135115 A10=120.02557714 A11=119.73941356 A12=103.80561473 A13=108.72912737 A14=106.75562371 A15=113.01317078 A16=121.44571666 A17=120.33715307 A18=120.40671014 A19=119.56835571 A20=119.97146968 A21=119.52798094 A22=120.17499432 A23=120.2518016 A24=119.620178 A25=119.21790568 A26=110.79577278 A27=106.43449949 A28=105.20108847 D1=77.77078036 D2=-179.98458647 D3=0.08477728 D4=-0.21740935 D5=0.27362849 D6=179.78828887 D7=-179.92411922 D8=179.72558293 D9=179.95236042 D10=-179.87246762 D11=123.65893298 D12=-168.98084497 D13=-120.80268087 D14=58.07947926 D15=-99.269118 D16=178.85253059 D17=-0.17878248 D18=0.4449185 D19=-0.07434821 D20=178.72348064 D21=179.18441871 D22=179.90895323 D23=179.74936186 D24=178.95522091 D25=-65.77801705 D26=-50.59222023 D27=176.19277677 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\24-A pr-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C14H14O2 R,S-hydrobenzoin\\0,1\C,0.0715445165,0.0592123152,-0.072898476\C,0.06 07946123,0.0884628268,1.4783558748\C,1.416834601,0.0278422928,2.148009 0312\C,2.2481685477,1.1482535156,2.2256466435\C,3.4898799431,1.0659458 236,2.8461784059\C,3.9208838803,-0.136879463,3.3969806606\C,3.09993085 75,-1.2571442624,3.3275101635\C,1.8566726373,-1.1714856101,2.710797057 4\H,1.2213271432,-2.0488424062,2.6616087962\H,3.4242305033,-2.19738332 31,3.7575305328\H,4.8884500354,-0.1990712491,3.8807857709\H,4.12362313 3,1.9436092088,2.8970055675\H,1.9243556065,2.0875315619,1.7973237004\O ,-0.6514700065,1.2960572394,1.7936309532\H,-0.5519252837,1.4772759317, 2.7350727801\H,-0.5265161719,-0.7768144698,1.8066585075\C,0.7460678595 ,-1.1691605437,-0.6355510738\C,2.0640590728,-1.1322585285,-1.087797875 9\C,2.6705804019,-2.2834864511,-1.57985909\C,1.970540328,-3.4847009963 ,-1.6227846274\C,0.6528231023,-3.5276894703,-1.1782416967\C,0.04520373 02,-2.3746679838,-0.6937823024\H,-0.9895821557,-2.4116509035,-0.368272 1221\H,0.0939734643,-4.4553167102,-1.2195495995\H,2.4449583395,-4.3795 946278,-2.0079402795\H,3.6945877251,-2.2406660197,-1.9322709925\H,2.60 55884753,-0.1964516934,-1.0604514176\O,0.6833978,1.2281516611,-0.59451 35958\H,0.2571516539,1.9774240449,-0.1586886759\H,-0.9862910296,0.0402 104722,-0.3679302553\\Version=ES64L-G16RevC.01\State=1-A\HF=-692.56861 12\RMSD=2.974e-09\RMSF=3.816e-06\Dipole=0.0383278,-0.2551052,0.83124\Q uadrupole=1.478654,2.7561628,-4.2348168,1.3740098,-0.6969932,2.8394555 \PG=C01 [X(C14H14O2)]\\@ The archive entry for this job was punched. IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 6 hours 51 minutes 47.5 seconds. Elapsed time: 0 days 6 hours 53 minutes 5.5 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 24 20:11:15 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.chk" ------------------------- C14H14O2 R,S-hydrobenzoin ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0715445165,0.0592123152,-0.072898476 C,0,0.0607946123,0.0884628268,1.4783558748 C,0,1.416834601,0.0278422928,2.1480090312 C,0,2.2481685477,1.1482535156,2.2256466435 C,0,3.4898799431,1.0659458236,2.8461784059 C,0,3.9208838803,-0.136879463,3.3969806606 C,0,3.0999308575,-1.2571442624,3.3275101635 C,0,1.8566726373,-1.1714856101,2.7107970574 H,0,1.2213271432,-2.0488424062,2.6616087962 H,0,3.4242305033,-2.1973833231,3.7575305328 H,0,4.8884500354,-0.1990712491,3.8807857709 H,0,4.123623133,1.9436092088,2.8970055675 H,0,1.9243556065,2.0875315619,1.7973237004 O,0,-0.6514700065,1.2960572394,1.7936309532 H,0,-0.5519252837,1.4772759317,2.7350727801 H,0,-0.5265161719,-0.7768144698,1.8066585075 C,0,0.7460678595,-1.1691605437,-0.6355510738 C,0,2.0640590728,-1.1322585285,-1.0877978759 C,0,2.6705804019,-2.2834864511,-1.57985909 C,0,1.970540328,-3.4847009963,-1.6227846274 C,0,0.6528231023,-3.5276894703,-1.1782416967 C,0,0.0452037302,-2.3746679838,-0.6937823024 H,0,-0.9895821557,-2.4116509035,-0.3682721221 H,0,0.0939734643,-4.4553167102,-1.2195495995 H,0,2.4449583395,-4.3795946278,-2.0079402795 H,0,3.6945877251,-2.2406660197,-1.9322709925 H,0,2.6055884753,-0.1964516934,-1.0604514176 O,0,0.6833978,1.2281516611,-0.5945135958 H,0,0.2571516539,1.9774240449,-0.1586886759 H,0,-0.9862910296,0.0402104722,-0.3679302553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5516 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4188 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5136 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.437 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3959 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3906 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3905 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9639 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.3939 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3957 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3912 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0815 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.391 calculate D2E/DX2 analytically ! ! R25 R(19,26) 1.0838 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3913 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3905 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0837 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.0854 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.9659 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 113.0132 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.7958 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 105.2011 calculate D2E/DX2 analytically ! ! A4 A(17,1,28) 109.9124 calculate D2E/DX2 analytically ! ! A5 A(17,1,30) 108.4231 calculate D2E/DX2 analytically ! ! A6 A(28,1,30) 109.3199 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8092 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 103.8056 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 106.7556 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 112.3742 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.4161 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 109.3958 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.7015 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 119.6747 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.6233 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.5706 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 119.7394 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 119.6898 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.2935 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.6807 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.0256 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.589 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 120.197 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 120.2135 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0258 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.1668 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.8068 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.896 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.4886 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.6147 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.7291 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 121.4457 calculate D2E/DX2 analytically ! ! A33 A(1,17,22) 119.5936 calculate D2E/DX2 analytically ! ! A34 A(18,17,22) 118.9571 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.3372 calculate D2E/DX2 analytically ! ! A36 A(17,18,27) 119.2179 calculate D2E/DX2 analytically ! ! A37 A(19,18,27) 120.4423 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.4067 calculate D2E/DX2 analytically ! ! A39 A(18,19,26) 119.6202 calculate D2E/DX2 analytically ! ! A40 A(20,19,26) 119.9731 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.5684 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 120.2518 calculate D2E/DX2 analytically ! ! A43 A(21,20,25) 120.1777 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 119.9715 calculate D2E/DX2 analytically ! ! A45 A(20,21,24) 120.175 calculate D2E/DX2 analytically ! ! A46 A(22,21,24) 119.8494 calculate D2E/DX2 analytically ! ! A47 A(17,22,21) 120.754 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 119.7142 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 119.528 calculate D2E/DX2 analytically ! ! A50 A(1,28,29) 106.4345 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 58.0795 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) -178.2616 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) -62.7232 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -65.778 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,14) 57.8809 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,16) 173.4193 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) 176.1928 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,14) -60.1483 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,16) 55.3901 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -99.2691 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,22) 80.0315 calculate D2E/DX2 analytically ! ! D12 D(28,1,17,18) 25.0724 calculate D2E/DX2 analytically ! ! D13 D(28,1,17,22) -155.627 calculate D2E/DX2 analytically ! ! D14 D(30,1,17,18) 144.5151 calculate D2E/DX2 analytically ! ! D15 D(30,1,17,22) -36.1843 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) -50.5922 calculate D2E/DX2 analytically ! ! D17 D(17,1,28,29) -176.2082 calculate D2E/DX2 analytically ! ! D18 D(30,1,28,29) 64.8984 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 77.7708 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -102.4901 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -41.2893 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,8) 138.4498 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) -162.3253 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,8) 17.4139 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,15) -168.9808 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,15) -43.1087 calculate D2E/DX2 analytically ! ! D27 D(16,2,14,15) 77.3633 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) -0.1307 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) 0.2736 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,13) -179.8725 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) 179.7465 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) 0.0411 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) -0.5063 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 179.7883 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 0.0848 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 179.9156 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -179.7692 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) 0.0616 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -0.2174 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) -179.9557 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,7) 179.9524 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,11) 0.2141 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) -0.0127 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) -179.7075 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) 179.7256 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) 0.0307 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,3) 0.3799 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) -179.915 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,3) -179.9241 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,9) -0.2191 calculate D2E/DX2 analytically ! ! D52 D(1,17,18,19) 178.8525 calculate D2E/DX2 analytically ! ! D53 D(1,17,18,27) -1.7398 calculate D2E/DX2 analytically ! ! D54 D(22,17,18,19) -0.4524 calculate D2E/DX2 analytically ! ! D55 D(22,17,18,27) 178.9552 calculate D2E/DX2 analytically ! ! D56 D(1,17,22,21) -178.4919 calculate D2E/DX2 analytically ! ! D57 D(1,17,22,23) 2.2191 calculate D2E/DX2 analytically ! ! D58 D(18,17,22,21) 0.8262 calculate D2E/DX2 analytically ! ! D59 D(18,17,22,23) -178.4628 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1788 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,26) 179.7494 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,20) -179.5791 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,26) 0.349 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) 0.4449 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,25) 179.909 calculate D2E/DX2 analytically ! ! D66 D(26,19,20,21) -179.483 calculate D2E/DX2 analytically ! ! D67 D(26,19,20,25) -0.0189 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,22) -0.0743 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,24) 179.1844 calculate D2E/DX2 analytically ! ! D70 D(25,20,21,22) -179.5388 calculate D2E/DX2 analytically ! ! D71 D(25,20,21,24) -0.28 calculate D2E/DX2 analytically ! ! D72 D(20,21,22,17) -0.5667 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,23) 178.7235 calculate D2E/DX2 analytically ! ! D74 D(24,21,22,17) -179.8279 calculate D2E/DX2 analytically ! ! D75 D(24,21,22,23) -0.5377 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 0.071545 0.059212 -0.072898 2 6 0 0.060795 0.088463 1.478356 3 6 0 1.416835 0.027842 2.148009 4 6 0 2.248169 1.148254 2.225647 5 6 0 3.489880 1.065946 2.846178 6 6 0 3.920884 -0.136879 3.396981 7 6 0 3.099931 -1.257144 3.327510 8 6 0 1.856673 -1.171486 2.710797 9 1 0 1.221327 -2.048842 2.661609 10 1 0 3.424231 -2.197383 3.757531 11 1 0 4.888450 -0.199071 3.880786 12 1 0 4.123623 1.943609 2.897006 13 1 0 1.924356 2.087532 1.797324 14 8 0 -0.651470 1.296057 1.793631 15 1 0 -0.551925 1.477276 2.735073 16 1 0 -0.526516 -0.776814 1.806659 17 6 0 0.746068 -1.169161 -0.635551 18 6 0 2.064059 -1.132259 -1.087798 19 6 0 2.670580 -2.283486 -1.579859 20 6 0 1.970540 -3.484701 -1.622785 21 6 0 0.652823 -3.527689 -1.178242 22 6 0 0.045204 -2.374668 -0.693782 23 1 0 -0.989582 -2.411651 -0.368272 24 1 0 0.093973 -4.455317 -1.219550 25 1 0 2.444958 -4.379595 -2.007940 26 1 0 3.694588 -2.240666 -1.932271 27 1 0 2.605588 -0.196452 -1.060451 28 8 0 0.683398 1.228152 -0.594514 29 1 0 0.257152 1.977424 -0.158689 30 1 0 -0.986291 0.040210 -0.367930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551567 0.000000 3 C 2.596771 1.513590 0.000000 4 C 3.347688 2.542873 1.397306 0.000000 5 C 4.606467 3.819036 2.421284 1.390569 0.000000 6 C 5.186128 4.316502 2.803092 2.412792 1.391379 7 C 4.739905 3.803469 2.423887 2.779486 2.404265 8 C 3.528493 2.516259 1.395914 2.402047 2.773408 9 H 3.639152 2.704625 2.148168 3.386132 3.857759 10 H 5.568206 4.661806 3.401739 3.863040 3.388833 11 H 6.237059 5.400056 3.886659 3.394975 2.150972 12 H 5.365689 4.686226 3.399686 2.144911 1.083747 13 H 3.323360 2.751522 2.150088 1.081924 2.143502 14 O 2.352970 1.437012 2.451905 2.935368 4.279204 15 H 3.206918 1.970676 2.514263 2.865012 4.064201 16 H 2.142277 1.096094 2.130870 3.402986 4.539582 17 C 1.510119 2.553394 3.103377 3.976577 4.964539 18 C 2.533720 3.476834 3.497882 4.026605 4.726652 19 C 3.809745 4.667955 4.561921 5.141706 5.610682 20 C 4.309020 5.102127 5.182995 6.029243 6.556555 21 C 3.798096 4.525988 4.928434 5.999669 6.733969 22 C 2.511964 3.284119 3.966006 5.078100 6.019546 23 H 2.705254 3.280838 4.251310 5.466659 6.518585 24 H 4.657927 5.284480 5.761001 6.921700 7.651579 25 H 5.392633 6.148336 6.144465 6.965565 7.369412 26 H 4.676874 5.501061 5.194514 5.555644 5.814565 27 H 2.731667 3.605925 3.428945 3.568532 4.199688 28 O 1.418755 2.446081 3.082224 3.226173 4.443086 29 H 1.929079 2.507318 3.235211 3.215078 4.506723 30 H 1.098372 2.123085 3.479241 4.291402 5.605242 6 7 8 9 10 6 C 0.000000 7 C 1.390605 0.000000 8 C 2.408781 1.390454 0.000000 9 H 3.388802 2.144612 1.084361 0.000000 10 H 2.149962 1.083576 2.146009 2.464932 0.000000 11 H 1.083568 2.150450 3.392070 4.284371 2.480400 12 H 2.149305 3.387935 3.857143 4.941498 4.286895 13 H 3.390137 3.861386 3.385293 4.283787 4.944950 14 O 5.052767 4.790056 3.636034 3.930535 5.715974 15 H 4.801004 4.600444 3.580205 3.947573 5.509842 16 H 4.766341 3.961669 2.579306 2.324640 4.629505 17 C 5.235110 4.610235 3.525832 3.445428 5.246805 18 C 4.954979 4.536912 3.804454 3.950743 5.144100 19 C 5.562384 5.031898 4.506520 4.488367 5.391023 20 C 6.341119 5.544633 4.913640 4.580288 5.719982 21 C 6.565857 5.607630 4.703783 4.153870 5.814831 22 C 6.063245 5.172138 4.039830 3.570445 5.591372 23 H 6.592753 5.631679 4.372624 3.768279 6.045651 24 H 7.389621 6.319797 5.416482 4.703768 6.400016 25 H 7.027956 6.216568 5.736247 5.360445 6.241929 26 H 5.733939 5.383886 5.106776 5.220876 5.696386 27 H 4.647822 4.541327 3.966596 4.381925 5.280800 28 O 5.317580 5.234367 4.249695 4.650848 6.179542 29 H 5.525939 5.540524 4.550610 5.009444 6.541879 30 H 6.187591 5.660090 4.362248 4.291367 6.440416 11 12 13 14 15 11 H 0.000000 12 H 2.478682 0.000000 13 H 4.284300 2.463086 0.000000 14 O 6.105927 4.943508 2.694684 0.000000 15 H 5.806934 4.701536 2.717306 0.963879 0.000000 16 H 5.827319 5.496668 3.769793 2.076675 2.437934 17 C 6.204652 5.794495 4.232409 3.732471 4.477669 18 C 5.790928 5.438881 4.325563 4.644723 5.316708 19 C 6.251590 6.326293 5.573869 5.935452 6.568601 20 C 7.042645 7.384499 6.538276 6.434476 7.069298 21 C 7.390128 7.654358 6.480856 5.813926 6.466462 22 C 7.008347 6.940805 5.445002 4.488519 5.191443 23 H 7.582959 7.468279 5.781304 4.305258 4.994602 24 H 8.192439 8.609899 7.433753 6.535537 7.159042 25 H 7.623944 8.176755 7.521621 7.500189 8.110513 26 H 6.275751 6.404228 5.981379 6.728965 7.323938 27 H 5.443096 4.748237 3.721228 4.580589 5.213181 28 O 6.304580 4.953558 2.828320 2.736735 3.560089 29 H 6.519464 4.928287 2.572485 2.258629 3.046081 30 H 7.254063 6.355624 4.165539 2.522222 3.447094 16 17 18 19 20 16 H 0.000000 17 C 2.781689 0.000000 18 C 3.900679 1.393912 0.000000 19 C 4.894894 2.416027 1.391157 0.000000 20 C 5.032795 2.799230 2.414320 1.390976 0.000000 21 C 4.227030 2.421955 2.781700 2.404305 1.391347 22 C 3.021954 1.395654 2.403041 2.772372 2.408763 23 H 2.759972 2.151209 3.388110 3.857611 3.389331 24 H 4.803574 3.400750 3.865399 3.389037 2.150859 25 H 6.029996 3.882856 3.396607 2.151239 1.083629 26 H 5.825820 3.394610 2.144837 1.083798 2.148428 27 H 4.285699 2.141149 1.081544 2.151679 3.395893 28 O 3.354014 2.398482 2.778685 4.153481 4.992500 29 H 3.473119 3.219850 3.714604 5.098992 5.908814 30 H 2.368071 2.129617 3.346271 4.499005 4.768911 21 22 23 24 25 21 C 0.000000 22 C 1.390453 0.000000 23 H 2.144548 1.085406 0.000000 24 H 1.083749 2.146604 2.464820 0.000000 25 H 2.150788 3.391985 4.284552 2.480811 0.000000 26 H 3.387820 3.856140 4.941333 4.286849 2.478369 27 H 3.863200 3.381515 4.279191 4.946863 4.292112 28 O 4.791628 3.660253 4.012257 5.748035 6.045468 29 H 5.612693 4.389983 4.567521 6.521672 6.972655 30 H 4.009141 2.646091 2.451864 4.701276 5.830762 26 27 28 29 30 26 H 0.000000 27 H 2.474834 0.000000 28 O 4.784303 2.437501 0.000000 29 H 5.723097 3.324766 0.965939 0.000000 30 H 5.436928 3.665678 2.061651 2.311434 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.564063 1.700710 0.122081 2 6 0 -0.659948 1.409896 -0.785987 3 6 0 -1.455099 0.168612 -0.442616 4 6 0 -2.358466 0.146766 0.623178 5 6 0 -3.076661 -1.006901 0.918017 6 6 0 -2.902284 -2.156665 0.154099 7 6 0 -2.007731 -2.144587 -0.910519 8 6 0 -1.294116 -0.988536 -1.206598 9 1 0 -0.599327 -0.986136 -2.039125 10 1 0 -1.868134 -3.033291 -1.514552 11 1 0 -3.463264 -3.054554 0.384787 12 1 0 -3.772542 -1.008194 1.748833 13 1 0 -2.498936 1.034182 1.225937 14 8 0 -1.448342 2.607709 -0.692810 15 1 0 -2.310690 2.442345 -1.090394 16 1 0 -0.277432 1.304453 -1.807742 17 6 0 1.566026 0.571050 0.142020 18 6 0 1.597283 -0.354947 1.183434 19 6 0 2.514667 -1.400624 1.166602 20 6 0 3.408255 -1.536273 0.109288 21 6 0 3.386494 -0.612451 -0.930868 22 6 0 2.474239 0.436682 -0.909143 23 1 0 2.477418 1.165086 -1.713832 24 1 0 4.087071 -0.701146 -1.752960 25 1 0 4.122775 -2.350900 0.099460 26 1 0 2.531507 -2.111656 1.984385 27 1 0 0.906757 -0.245000 2.008553 28 8 0 0.149493 2.002296 1.444973 29 1 0 -0.530519 2.684152 1.369510 30 1 0 1.045779 2.584232 -0.318099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7593697 0.4302273 0.3409794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.2220163223 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-1704971/46090/Gau-222899.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. SCF Done: E(RB3LYP) = -692.568611197 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 516 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 516 NOA= 57 NOB= 57 NVA= 459 NVB= 459 **** Warning!!: The largest alpha MO coefficient is 0.18702674D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.81D-14 1.08D-09 XBig12= 2.01D+02 4.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.81D-14 1.08D-09 XBig12= 5.22D+01 6.95D-01. 90 vectors produced by pass 2 Test12= 2.81D-14 1.08D-09 XBig12= 6.25D-01 7.52D-02. 90 vectors produced by pass 3 Test12= 2.81D-14 1.08D-09 XBig12= 2.88D-03 4.01D-03. 90 vectors produced by pass 4 Test12= 2.81D-14 1.08D-09 XBig12= 8.47D-06 2.30D-04. 88 vectors produced by pass 5 Test12= 2.81D-14 1.08D-09 XBig12= 1.29D-08 1.15D-05. 28 vectors produced by pass 6 Test12= 2.81D-14 1.08D-09 XBig12= 1.64D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.08D-09 XBig12= 1.93D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 569 with 93 vectors. Isotropic polarizability for W= 0.000000 166.02 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14236 -19.12565 -10.23841 -10.23287 -10.18713 Alpha occ. eigenvalues -- -10.18154 -10.17985 -10.17952 -10.17916 -10.17873 Alpha occ. eigenvalues -- -10.17846 -10.17525 -10.17451 -10.17274 -10.17204 Alpha occ. eigenvalues -- -10.16869 -1.05076 -1.02318 -0.86804 -0.86116 Alpha occ. eigenvalues -- -0.79184 -0.76347 -0.75504 -0.74871 -0.71490 Alpha occ. eigenvalues -- -0.64806 -0.61618 -0.61361 -0.60349 -0.57745 Alpha occ. eigenvalues -- -0.54686 -0.51921 -0.50941 -0.50710 -0.48183 Alpha occ. eigenvalues -- -0.46558 -0.45590 -0.45435 -0.44194 -0.43237 Alpha occ. eigenvalues -- -0.42883 -0.42143 -0.41776 -0.38947 -0.37489 Alpha occ. eigenvalues -- -0.36847 -0.36384 -0.35453 -0.34964 -0.34649 Alpha occ. eigenvalues -- -0.33553 -0.30471 -0.28899 -0.26226 -0.25875 Alpha occ. eigenvalues -- -0.25415 -0.24884 Alpha virt. eigenvalues -- -0.02531 -0.02162 -0.01619 -0.01356 -0.00691 Alpha virt. eigenvalues -- 0.00562 0.00889 0.01734 0.02425 0.03135 Alpha virt. eigenvalues -- 0.03348 0.03760 0.04841 0.05474 0.05737 Alpha virt. eigenvalues -- 0.06298 0.06680 0.07050 0.07372 0.08491 Alpha virt. eigenvalues -- 0.09133 0.09287 0.09478 0.10787 0.11290 Alpha virt. eigenvalues -- 0.11617 0.11817 0.12131 0.12411 0.12664 Alpha virt. eigenvalues -- 0.13121 0.14325 0.14699 0.14843 0.15042 Alpha virt. eigenvalues -- 0.15212 0.15795 0.15836 0.16282 0.16515 Alpha virt. eigenvalues -- 0.16918 0.17270 0.17559 0.18201 0.18602 Alpha virt. eigenvalues -- 0.18959 0.19286 0.19580 0.19981 0.20215 Alpha virt. eigenvalues -- 0.20448 0.20511 0.20935 0.21099 0.21601 Alpha virt. eigenvalues -- 0.21719 0.21941 0.22226 0.22796 0.23304 Alpha virt. eigenvalues -- 0.23502 0.23976 0.24269 0.24546 0.24882 Alpha virt. eigenvalues -- 0.25275 0.25808 0.26208 0.26425 0.26788 Alpha virt. eigenvalues -- 0.26905 0.27458 0.27535 0.28000 0.28224 Alpha virt. eigenvalues -- 0.29050 0.29534 0.30099 0.30434 0.31806 Alpha virt. eigenvalues -- 0.32474 0.32959 0.33042 0.33284 0.33961 Alpha virt. eigenvalues -- 0.34335 0.34584 0.35315 0.35905 0.36805 Alpha virt. eigenvalues -- 0.37450 0.38641 0.39323 0.40573 0.41594 Alpha virt. eigenvalues -- 0.43174 0.44059 0.45080 0.46995 0.49225 Alpha virt. eigenvalues -- 0.49877 0.50334 0.50796 0.51156 0.51776 Alpha virt. eigenvalues -- 0.52212 0.52550 0.52940 0.53517 0.53780 Alpha virt. eigenvalues -- 0.54215 0.55063 0.55559 0.55738 0.56612 Alpha virt. eigenvalues -- 0.57931 0.58177 0.58559 0.58809 0.59799 Alpha virt. eigenvalues -- 0.60344 0.60576 0.61029 0.62382 0.63138 Alpha virt. eigenvalues -- 0.63431 0.64005 0.64570 0.64817 0.65065 Alpha virt. eigenvalues -- 0.65546 0.65710 0.66476 0.66754 0.67394 Alpha virt. eigenvalues -- 0.67688 0.68643 0.69362 0.69717 0.70473 Alpha virt. eigenvalues -- 0.70684 0.71667 0.72218 0.73042 0.73259 Alpha virt. eigenvalues -- 0.73680 0.74953 0.76014 0.76988 0.77432 Alpha virt. eigenvalues -- 0.77852 0.78250 0.78916 0.79675 0.79769 Alpha virt. eigenvalues -- 0.80458 0.80994 0.81443 0.81817 0.82119 Alpha virt. eigenvalues -- 0.82853 0.83443 0.83586 0.84572 0.84710 Alpha virt. eigenvalues -- 0.85518 0.86022 0.86829 0.87383 0.87838 Alpha virt. eigenvalues -- 0.88997 0.91341 0.93942 0.94865 0.96851 Alpha virt. eigenvalues -- 0.98417 0.99442 1.00399 1.01204 1.01324 Alpha virt. eigenvalues -- 1.04109 1.04645 1.07470 1.08209 1.10537 Alpha virt. eigenvalues -- 1.12287 1.12585 1.14017 1.14606 1.15734 Alpha virt. eigenvalues -- 1.16601 1.17267 1.18057 1.20246 1.20676 Alpha virt. eigenvalues -- 1.21256 1.21637 1.23112 1.23327 1.24463 Alpha virt. eigenvalues -- 1.25115 1.25932 1.27639 1.28813 1.29356 Alpha virt. eigenvalues -- 1.30446 1.30624 1.32089 1.32695 1.33975 Alpha virt. eigenvalues -- 1.34188 1.34815 1.35124 1.36303 1.36753 Alpha virt. eigenvalues -- 1.37182 1.37600 1.38238 1.39558 1.40582 Alpha virt. eigenvalues -- 1.41072 1.41881 1.44711 1.46089 1.47497 Alpha virt. eigenvalues -- 1.49348 1.49989 1.50300 1.51952 1.52978 Alpha virt. eigenvalues -- 1.53316 1.53943 1.54772 1.56442 1.57268 Alpha virt. eigenvalues -- 1.57662 1.58263 1.58973 1.60026 1.62526 Alpha virt. eigenvalues -- 1.63485 1.64533 1.66449 1.67199 1.68325 Alpha virt. eigenvalues -- 1.69186 1.69988 1.71621 1.72339 1.76359 Alpha virt. eigenvalues -- 1.78152 1.79599 1.79724 1.82155 1.84328 Alpha virt. eigenvalues -- 1.85861 1.87486 1.91836 1.93769 1.94371 Alpha virt. eigenvalues -- 1.96228 1.97511 1.99812 2.01244 2.02414 Alpha virt. eigenvalues -- 2.06662 2.09587 2.11340 2.14460 2.17410 Alpha virt. eigenvalues -- 2.18163 2.19878 2.20890 2.23445 2.24871 Alpha virt. eigenvalues -- 2.27065 2.30114 2.34020 2.34488 2.35551 Alpha virt. eigenvalues -- 2.35949 2.36893 2.40077 2.41564 2.44915 Alpha virt. eigenvalues -- 2.47030 2.51396 2.54352 2.58034 2.61186 Alpha virt. eigenvalues -- 2.62785 2.66336 2.66735 2.67367 2.67679 Alpha virt. eigenvalues -- 2.68536 2.69946 2.71619 2.72410 2.74641 Alpha virt. eigenvalues -- 2.75225 2.76462 2.77110 2.77814 2.79060 Alpha virt. eigenvalues -- 2.79659 2.81793 2.84368 2.84753 2.85120 Alpha virt. eigenvalues -- 2.85589 2.86596 2.90567 2.91895 2.92824 Alpha virt. eigenvalues -- 2.93415 2.94724 2.98112 2.98233 2.98723 Alpha virt. eigenvalues -- 2.99953 3.02009 3.04207 3.06867 3.07849 Alpha virt. eigenvalues -- 3.11057 3.11764 3.12805 3.13683 3.14925 Alpha virt. eigenvalues -- 3.15221 3.17152 3.18153 3.21051 3.21577 Alpha virt. eigenvalues -- 3.23627 3.24166 3.25360 3.27023 3.27419 Alpha virt. eigenvalues -- 3.29485 3.30313 3.30610 3.31282 3.32779 Alpha virt. eigenvalues -- 3.33246 3.34286 3.34812 3.37075 3.38552 Alpha virt. eigenvalues -- 3.39097 3.40771 3.41902 3.44319 3.44901 Alpha virt. eigenvalues -- 3.46906 3.48357 3.48765 3.50290 3.51490 Alpha virt. eigenvalues -- 3.52948 3.53733 3.56507 3.57051 3.57682 Alpha virt. eigenvalues -- 3.58417 3.58669 3.59226 3.59624 3.60313 Alpha virt. eigenvalues -- 3.62171 3.63216 3.64142 3.64910 3.65973 Alpha virt. eigenvalues -- 3.67340 3.69410 3.70507 3.71100 3.73140 Alpha virt. eigenvalues -- 3.74557 3.75349 3.75792 3.75868 3.77134 Alpha virt. eigenvalues -- 3.78127 3.78778 3.79570 3.80683 3.81226 Alpha virt. eigenvalues -- 3.83735 3.85542 3.87398 3.89665 3.90237 Alpha virt. eigenvalues -- 3.91651 3.92938 3.93246 3.94309 3.94878 Alpha virt. eigenvalues -- 3.95241 3.95510 3.97878 3.98651 3.99867 Alpha virt. eigenvalues -- 4.02427 4.03566 4.09628 4.12694 4.15442 Alpha virt. eigenvalues -- 4.17359 4.20673 4.25052 4.29894 4.40021 Alpha virt. eigenvalues -- 4.54041 4.54562 4.57493 4.59186 4.65524 Alpha virt. eigenvalues -- 4.69101 4.83460 4.83978 4.89235 4.90395 Alpha virt. eigenvalues -- 5.13122 5.19904 5.29942 5.30713 5.47222 Alpha virt. eigenvalues -- 5.52978 5.81559 5.86422 6.88471 6.92979 Alpha virt. eigenvalues -- 7.03513 7.03906 7.06304 7.11373 7.18123 Alpha virt. eigenvalues -- 7.26497 7.35557 7.40023 23.69937 23.70447 Alpha virt. eigenvalues -- 23.89272 23.97150 24.00792 24.01397 24.05077 Alpha virt. eigenvalues -- 24.06748 24.10767 24.11621 24.12184 24.13012 Alpha virt. eigenvalues -- 24.16289 24.20999 49.98813 50.04682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.341509 -1.268493 0.067273 -0.318356 -0.189873 -0.082453 2 C -1.268493 12.810627 -4.023919 0.102083 -1.749789 -0.147495 3 C 0.067273 -4.023919 11.039209 -0.615616 0.916545 -0.902743 4 C -0.318356 0.102083 -0.615616 11.622133 -2.023153 0.131681 5 C -0.189873 -1.749789 0.916545 -2.023153 7.982402 0.436737 6 C -0.082453 -0.147495 -0.902743 0.131681 0.436737 5.721341 7 C 0.082262 0.104224 -0.140021 -0.952544 0.626441 0.203672 8 C 0.169565 0.760472 -1.939516 -2.162654 -0.454393 0.290954 9 H 0.013912 -0.065064 -0.061871 -0.004935 -0.001611 0.028588 10 H -0.000810 0.002965 0.010619 -0.019442 0.026910 -0.067436 11 H -0.000222 0.002305 -0.005657 0.032855 -0.084470 0.436929 12 H 0.001758 0.001254 0.031283 -0.057702 0.415052 -0.074146 13 H -0.005571 -0.036045 -0.028890 0.427053 -0.070440 0.027889 14 O -0.119093 0.019277 0.000719 0.062320 0.125783 0.019289 15 H -0.019137 -0.007811 0.104312 -0.113456 0.011175 0.000255 16 H -0.082772 0.282666 -0.054907 0.000282 0.019505 0.003659 17 C -3.383347 -0.719083 0.999162 0.324435 0.070658 0.044235 18 C -0.246505 -0.798143 0.667829 0.250058 0.290670 -0.029938 19 C -0.770886 0.086390 -0.133710 0.008486 0.027837 0.042363 20 C 0.146846 -0.074341 0.018581 -0.001491 0.002785 -0.001042 21 C -0.472649 0.213235 -0.114582 -0.018665 0.005529 0.003863 22 C 1.861437 0.452680 -0.670007 -0.174799 -0.166701 -0.001833 23 H -0.001678 0.001711 0.005506 0.002043 0.000224 -0.000002 24 H 0.002492 0.001022 -0.000834 -0.000099 -0.000011 0.000013 25 H 0.000695 -0.000383 0.000787 0.000121 0.000029 -0.000036 26 H 0.001606 0.001295 -0.000585 0.000544 -0.000138 0.000091 27 H -0.006690 0.007101 -0.002107 0.000827 -0.006516 -0.000082 28 O -0.089489 0.011960 0.007447 -0.012438 0.060386 -0.009087 29 H 0.178113 -0.098612 0.005620 0.021083 0.014625 0.000292 30 H 0.363680 0.071977 -0.024351 -0.023768 0.005914 -0.000666 7 8 9 10 11 12 1 C 0.082262 0.169565 0.013912 -0.000810 -0.000222 0.001758 2 C 0.104224 0.760472 -0.065064 0.002965 0.002305 0.001254 3 C -0.140021 -1.939516 -0.061871 0.010619 -0.005657 0.031283 4 C -0.952544 -2.162654 -0.004935 -0.019442 0.032855 -0.057702 5 C 0.626441 -0.454393 -0.001611 0.026910 -0.084470 0.415052 6 C 0.203672 0.290954 0.028588 -0.067436 0.436929 -0.074146 7 C 6.323825 -0.223383 -0.042636 0.415107 -0.078925 0.019240 8 C -0.223383 9.505772 0.464164 -0.031481 0.034098 -0.000109 9 H -0.042636 0.464164 0.583774 -0.005865 -0.000454 0.000103 10 H 0.415107 -0.031481 -0.005865 0.590430 -0.005589 -0.000422 11 H -0.078925 0.034098 -0.000454 -0.005589 0.591188 -0.005654 12 H 0.019240 -0.000109 0.000103 -0.000422 -0.005654 0.591711 13 H -0.009976 0.030678 -0.000424 0.000095 -0.000431 -0.006162 14 O -0.021349 -0.025510 0.000675 0.000030 -0.000012 0.000072 15 H -0.005634 0.052103 0.000317 0.000004 -0.000002 0.000041 16 H 0.032637 0.053647 0.008067 -0.000037 -0.000005 0.000028 17 C -0.147822 -0.369323 -0.000628 0.000928 0.000240 -0.000882 18 C -0.036414 -0.393457 0.000237 -0.000471 -0.000363 0.000114 19 C 0.004656 0.078521 -0.003584 0.000287 0.000037 0.000179 20 C -0.003852 0.005142 -0.000559 0.000050 -0.000037 0.000013 21 C 0.027480 0.041390 -0.001001 0.000044 0.000013 -0.000008 22 C 0.010546 0.372326 0.003721 -0.000405 -0.000046 -0.000194 23 H -0.001105 -0.006095 -0.000137 0.000001 0.000000 -0.000000 24 H 0.000405 -0.000337 0.000003 0.000000 0.000000 -0.000000 25 H 0.000175 -0.000958 0.000004 -0.000000 0.000000 0.000000 26 H -0.000199 -0.000780 -0.000002 0.000001 -0.000000 0.000000 27 H 0.001660 0.000658 -0.000050 -0.000001 0.000003 0.000007 28 O 0.016830 -0.017928 -0.000365 -0.000004 0.000010 -0.000215 29 H 0.000758 -0.011212 0.000024 -0.000000 0.000000 -0.000006 30 H 0.003311 0.026943 -0.000242 -0.000001 0.000000 -0.000003 13 14 15 16 17 18 1 C -0.005571 -0.119093 -0.019137 -0.082772 -3.383347 -0.246505 2 C -0.036045 0.019277 -0.007811 0.282666 -0.719083 -0.798143 3 C -0.028890 0.000719 0.104312 -0.054907 0.999162 0.667829 4 C 0.427053 0.062320 -0.113456 0.000282 0.324435 0.250058 5 C -0.070440 0.125783 0.011175 0.019505 0.070658 0.290670 6 C 0.027889 0.019289 0.000255 0.003659 0.044235 -0.029938 7 C -0.009976 -0.021349 -0.005634 0.032637 -0.147822 -0.036414 8 C 0.030678 -0.025510 0.052103 0.053647 -0.369323 -0.393457 9 H -0.000424 0.000675 0.000317 0.008067 -0.000628 0.000237 10 H 0.000095 0.000030 0.000004 -0.000037 0.000928 -0.000471 11 H -0.000431 -0.000012 -0.000002 -0.000005 0.000240 -0.000363 12 H -0.006162 0.000072 0.000041 0.000028 -0.000882 0.000114 13 H 0.571227 0.006004 -0.001045 0.000002 0.002707 -0.003332 14 O 0.006004 8.130071 0.225565 -0.035595 -0.024776 0.054263 15 H -0.001045 0.225565 0.474497 -0.004283 0.017817 0.001377 16 H 0.000002 -0.035595 -0.004283 0.641392 0.052023 0.051303 17 C 0.002707 -0.024776 0.017817 0.052023 10.610934 -0.438435 18 C -0.003332 0.054263 0.001377 0.051303 -0.438435 9.530912 19 C -0.001738 0.004948 -0.000234 -0.004454 1.017984 -1.193977 20 C 0.000031 0.000535 -0.000087 0.001886 -0.780090 0.308977 21 C -0.000065 -0.002134 0.000596 -0.004352 0.649229 -0.572136 22 C 0.001010 -0.008960 -0.006493 -0.059378 -2.938970 -1.485766 23 H 0.000000 -0.000584 0.000038 0.001457 -0.069358 0.034173 24 H -0.000000 -0.000003 0.000000 -0.000014 0.017207 -0.014614 25 H 0.000000 0.000001 -0.000000 0.000002 -0.002413 0.024675 26 H 0.000000 -0.000001 0.000000 -0.000000 0.038066 -0.086301 27 H -0.000145 -0.000447 0.000010 -0.000146 -0.071806 0.476181 28 O 0.000375 -0.008757 -0.002359 0.007398 0.286932 -0.174636 29 H 0.000818 0.024601 -0.000287 0.000741 -0.090908 0.016489 30 H -0.000126 -0.004931 -0.000435 -0.007331 -0.082790 -0.013138 19 20 21 22 23 24 1 C -0.770886 0.146846 -0.472649 1.861437 -0.001678 0.002492 2 C 0.086390 -0.074341 0.213235 0.452680 0.001711 0.001022 3 C -0.133710 0.018581 -0.114582 -0.670007 0.005506 -0.000834 4 C 0.008486 -0.001491 -0.018665 -0.174799 0.002043 -0.000099 5 C 0.027837 0.002785 0.005529 -0.166701 0.000224 -0.000011 6 C 0.042363 -0.001042 0.003863 -0.001833 -0.000002 0.000013 7 C 0.004656 -0.003852 0.027480 0.010546 -0.001105 0.000405 8 C 0.078521 0.005142 0.041390 0.372326 -0.006095 -0.000337 9 H -0.003584 -0.000559 -0.001001 0.003721 -0.000137 0.000003 10 H 0.000287 0.000050 0.000044 -0.000405 0.000001 0.000000 11 H 0.000037 -0.000037 0.000013 -0.000046 0.000000 0.000000 12 H 0.000179 0.000013 -0.000008 -0.000194 -0.000000 -0.000000 13 H -0.001738 0.000031 -0.000065 0.001010 0.000000 -0.000000 14 O 0.004948 0.000535 -0.002134 -0.008960 -0.000584 -0.000003 15 H -0.000234 -0.000087 0.000596 -0.006493 0.000038 0.000000 16 H -0.004454 0.001886 -0.004352 -0.059378 0.001457 -0.000014 17 C 1.017984 -0.780090 0.649229 -2.938970 -0.069358 0.017207 18 C -1.193977 0.308977 -0.572136 -1.485766 0.034173 -0.014614 19 C 6.497401 0.161032 0.480394 -0.450277 -0.008212 0.026045 20 C 0.161032 5.345665 0.155622 0.459015 0.025761 -0.068770 21 C 0.480394 0.155622 5.928659 -0.552202 -0.071702 0.427107 22 C -0.450277 0.459015 -0.552202 9.528133 0.418061 -0.053535 23 H -0.008212 0.025761 -0.071702 0.418061 0.587219 -0.006088 24 H 0.026045 -0.068770 0.427107 -0.053535 -0.006088 0.594130 25 H -0.070051 0.434353 -0.079978 0.028993 -0.000452 -0.005699 26 H 0.445637 -0.081694 0.028022 -0.010312 0.000110 -0.000436 27 H -0.085641 0.033127 -0.013111 0.015862 -0.000415 0.000097 28 O 0.068805 -0.000595 -0.005615 0.051578 0.000487 0.000017 29 H -0.016986 -0.000371 0.001797 -0.013052 -0.000138 -0.000001 30 H -0.002739 -0.000482 0.020919 -0.012208 0.004344 -0.000043 25 26 27 28 29 30 1 C 0.000695 0.001606 -0.006690 -0.089489 0.178113 0.363680 2 C -0.000383 0.001295 0.007101 0.011960 -0.098612 0.071977 3 C 0.000787 -0.000585 -0.002107 0.007447 0.005620 -0.024351 4 C 0.000121 0.000544 0.000827 -0.012438 0.021083 -0.023768 5 C 0.000029 -0.000138 -0.006516 0.060386 0.014625 0.005914 6 C -0.000036 0.000091 -0.000082 -0.009087 0.000292 -0.000666 7 C 0.000175 -0.000199 0.001660 0.016830 0.000758 0.003311 8 C -0.000958 -0.000780 0.000658 -0.017928 -0.011212 0.026943 9 H 0.000004 -0.000002 -0.000050 -0.000365 0.000024 -0.000242 10 H -0.000000 0.000001 -0.000001 -0.000004 -0.000000 -0.000001 11 H 0.000000 -0.000000 0.000003 0.000010 0.000000 0.000000 12 H 0.000000 0.000000 0.000007 -0.000215 -0.000006 -0.000003 13 H 0.000000 0.000000 -0.000145 0.000375 0.000818 -0.000126 14 O 0.000001 -0.000001 -0.000447 -0.008757 0.024601 -0.004931 15 H -0.000000 0.000000 0.000010 -0.002359 -0.000287 -0.000435 16 H 0.000002 -0.000000 -0.000146 0.007398 0.000741 -0.007331 17 C -0.002413 0.038066 -0.071806 0.286932 -0.090908 -0.082790 18 C 0.024675 -0.086301 0.476181 -0.174636 0.016489 -0.013138 19 C -0.070051 0.445637 -0.085641 0.068805 -0.016986 -0.002739 20 C 0.434353 -0.081694 0.033127 -0.000595 -0.000371 -0.000482 21 C -0.079978 0.028022 -0.013111 -0.005615 0.001797 0.020919 22 C 0.028993 -0.010312 0.015862 0.051578 -0.013052 -0.012208 23 H -0.000452 0.000110 -0.000415 0.000487 -0.000138 0.004344 24 H -0.005699 -0.000436 0.000097 0.000017 -0.000001 -0.000043 25 H 0.594767 -0.005838 -0.000397 0.000005 0.000000 0.000001 26 H -0.005838 0.593543 -0.005457 0.000062 -0.000004 0.000028 27 H -0.000397 -0.005457 0.547342 -0.002858 -0.001029 -0.000544 28 O 0.000005 0.000062 -0.002858 8.036967 0.226279 -0.044676 29 H 0.000000 -0.000004 -0.001029 0.226279 0.493762 -0.006194 30 H 0.000001 0.000028 -0.000544 -0.044676 -0.006194 0.618585 Mulliken charges: 1 1 C -0.173125 2 C 0.055932 3 C 0.844424 4 C -0.486886 5 C -0.292115 6 C -0.074892 7 C -0.209368 8 C -0.249297 9 H 0.085839 10 H 0.084494 11 H 0.084188 12 H 0.084647 13 H 0.096501 14 O -0.421998 15 H 0.273154 16 H 0.096579 17 C 0.988071 18 C -0.219633 19 C -0.208514 20 C -0.086009 21 C -0.075700 22 C -0.598225 23 H 0.084832 24 H 0.081945 25 H 0.081598 26 H 0.082743 27 H 0.114568 28 O -0.406515 29 H 0.253797 30 H 0.108965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064160 2 C 0.152512 3 C 0.844424 4 C -0.390385 5 C -0.207468 6 C 0.009297 7 C -0.124874 8 C -0.163458 14 O -0.148844 17 C 0.988071 18 C -0.105065 19 C -0.125772 20 C -0.004412 21 C 0.006245 22 C -0.513394 28 O -0.152718 APT charges: 1 1 C 0.466915 2 C 0.476993 3 C -0.054170 4 C -0.052628 5 C -0.015895 6 C -0.030646 7 C -0.019330 8 C -0.056379 9 H 0.037411 10 H 0.029651 11 H 0.031026 12 H 0.026633 13 H 0.051479 14 O -0.676034 15 H 0.251737 16 H -0.052558 17 C 0.007288 18 C -0.077049 19 C -0.005860 20 C -0.039378 21 C -0.019113 22 C -0.053864 23 H 0.032324 24 H 0.025652 25 H 0.028732 26 H 0.026422 27 H 0.068582 28 O -0.618610 29 H 0.291512 30 H -0.080841 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386073 2 C 0.424434 3 C -0.054170 4 C -0.001149 5 C 0.010738 6 C 0.000379 7 C 0.010321 8 C -0.018969 14 O -0.424297 17 C 0.007288 18 C -0.008467 19 C 0.020562 20 C -0.010646 21 C 0.006539 22 C -0.021540 28 O -0.327098 Electronic spatial extent (au): = 3483.8847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2910 Y= -0.8836 Z= -1.5641 Tot= 2.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.1035 YY= -92.2871 ZZ= -92.5269 XY= -3.0883 XZ= -5.0548 YZ= -2.6608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5357 YY= -0.6479 ZZ= -0.8877 XY= -3.0883 XZ= -5.0548 YZ= -2.6608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0072 YYY= 3.2189 ZZZ= -2.8191 XYY= -10.4464 XXY= -3.0580 XXZ= -0.9711 XZZ= -5.5172 YZZ= 3.3197 YYZ= 2.3237 XYZ= -4.6352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2833.8164 YYYY= -1353.7441 ZZZZ= -602.1255 XXXY= -87.2521 XXXZ= -87.3459 YYYX= 1.2009 YYYZ= 30.2258 ZZZX= -16.6989 ZZZY= -12.2067 XXYY= -623.0117 XXZZ= -547.4967 YYZZ= -317.8292 XXYZ= -32.3637 YYXZ= 1.8972 ZZXY= -24.8392 N-N= 1.059222016322D+03 E-N=-3.731787147337D+03 KE= 6.897080073782D+02 Exact polarizability: 175.332 -5.391 174.661 -22.160 -4.334 148.055 Approx polarizability: 246.589 -12.506 285.683 -50.327 -7.833 261.771 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 --- -3.9795 -0.0006 -0.0005 -0.0002 0.8370 3.6660 Low frequencies --- 28.1470 36.9349 42.0187 Diagonal vibrational polarizability: 27.8939513 45.7314016 32.3156613 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 -- 28.1337 36.9220 42.0155 Red. masses -- 3.9929 3.7652 5.0394 Frc consts -- 0.0019 0.0030 0.0052 IR Inten -- 0.1769 0.1940 0.0906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.00 0.00 -0.05 0.00 0.06 -0.01 2 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.03 -0.01 0.07 -0.00 3 6 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.04 0.04 -0.01 4 6 0.16 -0.09 0.10 0.08 -0.02 0.07 -0.01 0.02 -0.05 5 6 0.19 -0.11 0.09 0.08 -0.01 0.11 0.09 -0.03 -0.02 6 6 0.07 -0.04 -0.05 -0.00 0.00 0.06 0.22 -0.06 0.05 7 6 -0.07 0.05 -0.17 -0.09 0.01 -0.01 0.27 -0.03 0.09 8 6 -0.09 0.07 -0.15 -0.09 0.00 -0.04 0.17 0.02 0.06 9 1 -0.20 0.15 -0.24 -0.16 0.01 -0.09 0.21 0.04 0.09 10 1 -0.16 0.11 -0.27 -0.16 0.02 -0.04 0.37 -0.05 0.14 11 1 0.09 -0.05 -0.06 -0.00 0.01 0.09 0.30 -0.10 0.08 12 1 0.30 -0.18 0.18 0.15 -0.02 0.16 0.05 -0.05 -0.05 13 1 0.26 -0.15 0.21 0.14 -0.03 0.11 -0.11 0.04 -0.09 14 8 -0.03 0.01 0.02 -0.01 -0.02 -0.05 -0.03 0.06 0.04 15 1 -0.05 -0.02 0.07 -0.02 -0.04 -0.02 -0.02 0.06 0.03 16 1 -0.02 0.04 -0.02 -0.02 -0.04 -0.03 -0.02 0.11 -0.01 17 6 -0.02 0.01 0.01 0.00 0.01 -0.02 -0.04 0.02 -0.01 18 6 -0.00 0.08 0.07 -0.15 -0.11 -0.12 -0.14 -0.02 -0.04 19 6 -0.03 0.06 0.10 -0.14 -0.10 -0.10 -0.22 -0.09 -0.06 20 6 -0.07 -0.04 0.08 0.01 0.01 0.02 -0.21 -0.11 -0.05 21 6 -0.09 -0.10 0.02 0.16 0.12 0.11 -0.11 -0.07 -0.01 22 6 -0.06 -0.08 -0.02 0.15 0.12 0.09 -0.03 0.00 0.01 23 1 -0.07 -0.13 -0.07 0.27 0.20 0.17 0.04 0.03 0.04 24 1 -0.13 -0.18 -0.01 0.28 0.21 0.21 -0.10 -0.09 0.00 25 1 -0.09 -0.06 0.10 0.01 0.01 0.04 -0.27 -0.17 -0.07 26 1 -0.01 0.11 0.15 -0.26 -0.19 -0.17 -0.29 -0.12 -0.09 27 1 0.03 0.16 0.09 -0.26 -0.19 -0.20 -0.15 -0.00 -0.06 28 8 0.02 0.09 -0.04 0.01 0.03 -0.05 0.01 0.08 -0.01 29 1 0.02 0.09 -0.06 0.01 0.03 -0.06 -0.01 0.06 -0.02 30 1 0.02 0.01 -0.06 -0.00 -0.01 -0.07 0.02 0.05 -0.02 4 5 6 A A A Frequencies -- 95.5482 110.7934 201.7201 Red. masses -- 5.6456 4.9939 4.6202 Frc consts -- 0.0304 0.0361 0.1108 IR Inten -- 2.0729 1.3923 0.4457 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.13 0.05 0.09 0.06 0.00 -0.02 0.03 2 6 -0.08 0.01 0.06 0.10 -0.09 0.06 -0.02 -0.02 0.05 3 6 -0.03 -0.03 0.07 0.12 -0.10 0.09 -0.14 0.05 0.07 4 6 -0.10 -0.06 0.00 0.08 -0.07 0.06 -0.17 -0.05 0.05 5 6 -0.14 -0.06 -0.09 -0.06 -0.01 -0.04 -0.07 -0.14 0.00 6 6 -0.10 -0.04 -0.11 -0.16 0.01 -0.10 0.06 -0.12 -0.01 7 6 0.01 -0.02 -0.02 -0.07 -0.04 -0.03 0.03 0.00 -0.03 8 6 0.03 -0.02 0.06 0.07 -0.10 0.07 -0.09 0.08 0.02 9 1 0.09 0.00 0.11 0.12 -0.13 0.11 -0.09 0.17 0.01 10 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.06 0.12 0.04 -0.06 11 1 -0.13 -0.04 -0.19 -0.28 0.07 -0.19 0.16 -0.19 -0.01 12 1 -0.21 -0.07 -0.15 -0.12 0.03 -0.09 -0.07 -0.23 -0.00 13 1 -0.15 -0.07 0.01 0.12 -0.08 0.08 -0.25 -0.09 0.09 14 8 -0.11 -0.02 0.26 0.00 -0.14 -0.10 0.14 0.10 -0.19 15 1 -0.15 -0.00 0.34 0.02 -0.26 -0.09 0.19 0.21 -0.34 16 1 -0.24 0.09 -0.00 0.16 -0.16 0.09 0.05 -0.19 0.09 17 6 0.03 -0.01 -0.10 0.08 0.13 0.09 -0.04 -0.06 0.07 18 6 -0.03 0.03 -0.07 0.05 0.09 0.05 0.02 -0.09 0.04 19 6 -0.02 0.04 0.03 -0.06 -0.01 -0.06 0.07 -0.06 -0.02 20 6 0.05 0.00 0.09 -0.15 -0.06 -0.13 0.05 0.01 -0.04 21 6 0.10 -0.04 0.05 -0.08 0.02 -0.06 -0.01 0.04 -0.02 22 6 0.08 -0.05 -0.05 0.03 0.12 0.05 -0.06 -0.01 0.05 23 1 0.13 -0.08 -0.07 0.06 0.16 0.09 -0.10 0.02 0.08 24 1 0.15 -0.07 0.10 -0.14 -0.01 -0.10 -0.03 0.09 -0.04 25 1 0.06 0.01 0.18 -0.26 -0.15 -0.23 0.09 0.04 -0.08 26 1 -0.07 0.07 0.07 -0.10 -0.07 -0.11 0.12 -0.08 -0.04 27 1 -0.07 0.07 -0.11 0.09 0.10 0.08 0.04 -0.15 0.07 28 8 0.24 0.19 -0.11 0.03 0.17 0.04 0.10 0.21 0.01 29 1 0.15 0.09 -0.11 -0.01 0.12 -0.01 0.16 0.26 -0.04 30 1 0.04 -0.05 -0.29 -0.01 0.09 -0.01 0.04 -0.11 -0.11 7 8 9 A A A Frequencies -- 225.3907 232.4471 269.1022 Red. masses -- 4.4682 4.7923 3.5002 Frc consts -- 0.1337 0.1526 0.1493 IR Inten -- 1.9285 2.2503 10.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.00 -0.03 0.03 0.01 0.03 0.07 2 6 -0.02 -0.02 -0.03 0.02 -0.01 -0.03 0.03 -0.01 0.04 3 6 -0.11 -0.01 -0.12 0.06 -0.04 -0.13 0.01 -0.05 -0.10 4 6 -0.13 0.02 -0.13 0.08 0.06 -0.12 -0.01 0.02 -0.12 5 6 -0.02 -0.01 -0.00 0.05 0.11 -0.02 0.02 0.04 -0.02 6 6 0.06 -0.08 0.12 0.01 0.06 0.04 0.03 -0.02 0.07 7 6 -0.06 -0.06 0.01 -0.02 -0.03 0.01 -0.05 -0.06 -0.00 8 6 -0.16 -0.02 -0.12 0.02 -0.07 -0.08 -0.06 -0.07 -0.10 9 1 -0.22 -0.04 -0.17 -0.00 -0.14 -0.10 -0.09 -0.12 -0.12 10 1 -0.05 -0.08 0.05 -0.07 -0.08 0.07 -0.09 -0.09 0.03 11 1 0.20 -0.13 0.26 -0.00 0.09 0.12 0.08 -0.03 0.18 12 1 0.02 0.00 0.03 0.08 0.18 -0.00 0.04 0.09 0.00 13 1 -0.17 0.05 -0.19 0.14 0.10 -0.17 -0.01 0.07 -0.20 14 8 0.04 0.01 0.13 -0.06 -0.07 0.14 -0.03 -0.06 -0.00 15 1 0.05 0.14 0.07 -0.08 -0.09 0.20 0.18 0.05 -0.51 16 1 -0.04 0.06 -0.04 0.02 0.13 -0.04 0.15 0.03 0.07 17 6 0.13 0.09 0.06 -0.09 -0.11 0.13 -0.03 0.02 -0.02 18 6 0.15 0.12 0.09 -0.01 -0.17 0.08 -0.08 0.02 -0.03 19 6 0.02 0.00 0.01 0.10 -0.10 -0.02 -0.06 0.05 0.01 20 6 -0.10 -0.12 -0.08 0.08 0.03 -0.05 -0.02 0.08 0.04 21 6 0.03 -0.02 0.01 -0.05 0.06 -0.02 -0.04 0.03 0.00 22 6 0.17 0.09 0.09 -0.13 -0.02 0.09 -0.06 0.01 -0.04 23 1 0.23 0.13 0.12 -0.22 0.03 0.13 -0.08 -0.00 -0.05 24 1 0.00 -0.07 -0.02 -0.09 0.17 -0.06 -0.03 0.02 0.01 25 1 -0.26 -0.26 -0.18 0.17 0.11 -0.10 0.02 0.12 0.08 26 1 -0.02 -0.02 -0.01 0.20 -0.14 -0.06 -0.06 0.05 0.02 27 1 0.20 0.17 0.12 0.02 -0.28 0.12 -0.10 0.04 -0.05 28 8 -0.03 0.01 -0.04 -0.04 0.25 -0.06 0.25 -0.03 0.16 29 1 -0.12 -0.08 -0.10 -0.10 0.17 -0.25 0.35 0.09 0.38 30 1 -0.06 0.02 -0.05 0.12 -0.14 -0.07 -0.03 0.04 0.05 10 11 12 A A A Frequencies -- 290.5567 318.8631 377.3374 Red. masses -- 2.5919 1.6243 2.9920 Frc consts -- 0.1289 0.0973 0.2510 IR Inten -- 43.5771 72.0239 21.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.03 -0.01 0.01 -0.05 -0.07 -0.07 2 6 0.04 -0.02 -0.01 0.05 -0.02 -0.00 -0.11 0.05 -0.08 3 6 0.03 -0.04 -0.00 0.00 -0.01 -0.02 -0.04 0.00 -0.08 4 6 0.05 -0.05 0.01 -0.00 -0.02 -0.02 0.09 -0.04 0.03 5 6 0.01 -0.03 0.01 -0.02 -0.01 -0.02 0.04 -0.01 0.01 6 6 -0.06 -0.03 -0.01 -0.01 -0.03 0.02 -0.09 0.02 -0.06 7 6 -0.03 -0.06 0.02 -0.01 -0.04 0.02 0.03 -0.05 0.04 8 6 0.02 -0.07 0.03 -0.03 -0.03 -0.02 0.05 -0.06 0.02 9 1 0.04 -0.12 0.05 -0.04 -0.05 -0.03 0.10 -0.11 0.06 10 1 -0.05 -0.06 0.01 -0.00 -0.05 0.03 0.08 -0.09 0.10 11 1 -0.12 -0.00 -0.04 0.01 -0.04 0.05 -0.20 0.07 -0.12 12 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.07 0.00 0.05 13 1 0.06 -0.05 0.01 0.03 -0.04 0.01 0.20 -0.06 0.08 14 8 0.19 0.07 0.14 0.14 0.04 -0.02 -0.03 0.12 -0.03 15 1 0.43 0.52 -0.57 -0.24 -0.20 0.90 -0.10 0.16 0.10 16 1 -0.01 0.02 -0.03 0.05 -0.04 -0.00 -0.13 0.09 -0.09 17 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.07 -0.06 0.02 18 6 -0.06 0.02 -0.02 -0.05 0.01 -0.01 0.04 0.01 0.10 19 6 -0.04 0.04 -0.00 -0.04 0.03 0.00 0.04 0.01 0.04 20 6 -0.02 0.06 0.01 -0.02 0.06 0.02 -0.08 -0.03 -0.06 21 6 -0.03 0.03 -0.01 -0.03 0.03 -0.01 -0.01 0.07 0.03 22 6 -0.04 0.02 -0.03 -0.04 0.02 -0.03 0.00 0.06 0.09 23 1 -0.07 0.01 -0.03 -0.06 0.01 -0.03 0.02 0.14 0.16 24 1 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.02 0.13 0.05 25 1 0.00 0.09 0.04 0.01 0.09 0.04 -0.15 -0.10 -0.16 26 1 -0.04 0.03 -0.00 -0.04 0.02 -0.00 0.11 0.01 0.04 27 1 -0.08 0.02 -0.04 -0.07 0.02 -0.03 0.12 0.04 0.16 28 8 -0.07 0.00 -0.06 0.02 -0.01 0.01 0.11 -0.09 -0.03 29 1 -0.09 -0.03 -0.13 0.02 -0.02 -0.02 0.51 0.33 0.15 30 1 0.01 -0.01 -0.03 0.02 0.00 0.01 -0.00 -0.10 -0.08 13 14 15 A A A Frequencies -- 406.3431 413.6162 414.9437 Red. masses -- 5.2208 2.7985 2.8560 Frc consts -- 0.5079 0.2821 0.2897 IR Inten -- 2.2349 5.0546 0.9784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.12 0.00 0.01 0.01 -0.00 0.01 0.01 2 6 -0.04 0.16 0.02 -0.01 0.03 -0.01 -0.00 0.01 0.01 3 6 0.00 -0.00 -0.11 -0.01 0.01 -0.02 0.01 -0.00 -0.01 4 6 0.07 -0.09 -0.06 -0.09 0.02 -0.09 0.10 -0.05 0.08 5 6 0.02 -0.05 -0.00 0.11 -0.06 0.09 -0.10 0.04 -0.09 6 6 -0.12 -0.07 0.01 -0.03 -0.01 -0.00 -0.00 -0.01 0.00 7 6 -0.05 -0.11 0.07 -0.11 0.03 -0.07 0.09 -0.05 0.09 8 6 -0.00 -0.12 -0.00 0.11 -0.06 0.09 -0.10 0.03 -0.09 9 1 0.02 -0.25 0.02 0.25 -0.14 0.21 -0.23 0.08 -0.19 10 1 -0.02 -0.14 0.11 -0.22 0.07 -0.17 0.21 -0.10 0.19 11 1 -0.18 -0.03 0.01 -0.05 -0.00 -0.02 -0.00 -0.01 0.01 12 1 0.07 0.03 0.05 0.25 -0.10 0.21 -0.22 0.10 -0.18 13 1 0.13 -0.11 -0.00 -0.22 0.07 -0.19 0.23 -0.10 0.18 14 8 -0.06 0.20 -0.06 -0.01 0.04 -0.02 -0.01 0.01 0.00 15 1 -0.11 0.14 0.07 -0.05 0.00 0.08 0.02 0.03 -0.07 16 1 0.05 0.23 0.04 0.01 0.05 -0.00 0.01 0.01 0.01 17 6 0.05 0.08 -0.03 -0.00 0.00 -0.00 0.01 0.01 -0.01 18 6 0.08 0.02 -0.09 -0.08 -0.08 -0.07 -0.10 -0.09 -0.09 19 6 -0.01 -0.08 -0.08 0.09 0.07 0.06 0.10 0.08 0.07 20 6 0.13 -0.08 0.04 0.01 -0.01 0.00 0.01 -0.01 0.01 21 6 0.10 -0.10 0.03 -0.08 -0.08 -0.06 -0.09 -0.10 -0.07 22 6 0.03 -0.12 -0.08 0.09 0.07 0.07 0.11 0.07 0.06 23 1 0.03 -0.25 -0.20 0.20 0.16 0.15 0.23 0.16 0.14 24 1 0.11 -0.09 0.03 -0.19 -0.17 -0.14 -0.21 -0.21 -0.16 25 1 0.16 -0.06 0.11 0.01 -0.01 0.00 0.02 -0.00 0.02 26 1 -0.16 -0.09 -0.09 0.20 0.17 0.15 0.20 0.19 0.16 27 1 0.09 -0.00 -0.07 -0.19 -0.17 -0.14 -0.22 -0.19 -0.18 28 8 -0.11 0.12 0.15 0.02 0.01 0.02 -0.02 0.01 0.02 29 1 0.05 0.28 0.11 -0.17 -0.18 0.01 0.07 0.10 0.01 30 1 -0.05 0.18 0.20 0.01 0.01 0.01 -0.00 0.02 0.02 16 17 18 A A A Frequencies -- 443.4770 507.2395 519.0756 Red. masses -- 1.2708 4.6310 3.4863 Frc consts -- 0.1473 0.7020 0.5534 IR Inten -- 124.9530 5.2385 1.0867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.14 0.12 -0.09 0.05 0.02 -0.04 2 6 0.01 -0.03 0.01 0.08 0.17 -0.05 -0.03 -0.03 -0.07 3 6 0.01 -0.01 0.02 0.22 0.01 0.12 -0.13 0.05 -0.08 4 6 -0.04 0.03 -0.02 0.01 -0.06 -0.03 -0.02 0.01 0.02 5 6 0.01 0.00 0.01 -0.08 -0.05 -0.09 0.04 -0.02 0.05 6 6 0.03 0.00 0.01 0.03 -0.16 0.12 -0.06 0.04 -0.07 7 6 -0.02 0.02 -0.03 -0.13 0.01 -0.01 0.06 -0.01 0.04 8 6 0.02 0.00 0.01 -0.04 0.00 0.05 -0.01 0.02 0.00 9 1 0.03 0.02 0.03 -0.21 -0.03 -0.09 0.08 0.01 0.08 10 1 -0.06 0.03 -0.06 -0.24 0.12 -0.19 0.19 -0.05 0.13 11 1 0.05 -0.01 0.02 0.10 -0.19 0.17 -0.10 0.05 -0.12 12 1 0.02 -0.02 0.02 -0.24 0.10 -0.22 0.15 -0.10 0.14 13 1 -0.04 0.05 -0.05 -0.21 -0.04 -0.11 0.07 -0.03 0.10 14 8 0.02 -0.04 0.03 -0.11 0.10 -0.02 -0.03 -0.04 0.01 15 1 0.01 -0.03 0.05 -0.05 -0.03 -0.11 -0.01 -0.01 -0.04 16 1 -0.01 -0.04 0.01 -0.08 0.18 -0.11 -0.06 -0.01 -0.08 17 6 0.02 0.02 -0.00 0.03 0.01 0.09 0.18 0.15 0.17 18 6 -0.01 0.00 -0.02 -0.01 -0.04 0.08 0.01 -0.02 0.04 19 6 -0.00 0.01 -0.00 -0.00 -0.05 -0.00 -0.07 -0.09 -0.05 20 6 0.01 0.00 0.01 0.03 0.04 0.00 0.12 0.11 0.08 21 6 -0.00 -0.02 -0.01 -0.05 0.02 -0.01 -0.10 -0.05 -0.06 22 6 0.02 0.00 -0.01 -0.05 -0.00 0.07 -0.02 0.01 0.04 23 1 0.02 -0.01 -0.02 -0.12 -0.00 0.07 -0.21 -0.13 -0.09 24 1 -0.02 -0.04 -0.02 -0.11 0.03 -0.06 -0.31 -0.21 -0.22 25 1 0.01 0.00 0.02 0.07 0.07 -0.02 0.18 0.17 0.10 26 1 -0.01 0.01 0.00 0.00 -0.12 -0.06 -0.25 -0.28 -0.21 27 1 -0.03 -0.02 -0.04 -0.03 -0.11 0.07 -0.16 -0.18 -0.07 28 8 -0.08 -0.01 -0.01 0.02 -0.13 -0.13 0.05 -0.06 -0.05 29 1 0.65 0.72 0.02 0.18 0.05 0.02 0.07 -0.03 0.03 30 1 -0.02 0.00 0.02 0.28 0.11 0.04 -0.06 0.06 -0.08 19 20 21 A A A Frequencies -- 587.3847 635.5228 636.5641 Red. masses -- 3.5281 6.3374 6.4011 Frc consts -- 0.7172 1.5081 1.5282 IR Inten -- 45.8418 0.1213 0.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 0.05 0.00 -0.04 0.00 -0.01 -0.01 -0.00 2 6 0.17 0.09 -0.03 -0.02 -0.00 0.04 -0.02 -0.01 0.01 3 6 -0.05 0.15 -0.10 0.05 -0.09 -0.10 -0.02 -0.01 0.02 4 6 -0.04 -0.02 -0.05 -0.02 -0.29 -0.10 0.00 0.05 0.03 5 6 0.04 -0.09 0.02 -0.24 -0.08 0.23 0.03 0.03 -0.03 6 6 -0.15 -0.08 -0.04 -0.04 0.08 0.11 0.02 0.01 -0.02 7 6 0.02 0.02 0.11 0.02 0.31 0.11 0.00 -0.06 -0.03 8 6 -0.08 0.09 0.04 0.22 0.08 -0.22 -0.02 -0.03 0.02 9 1 0.04 -0.05 0.15 0.19 -0.06 -0.25 -0.02 0.01 0.02 10 1 0.30 0.00 0.21 -0.13 0.22 0.20 -0.01 -0.06 -0.04 11 1 -0.11 -0.11 -0.06 0.14 -0.11 -0.20 -0.01 0.04 0.03 12 1 0.25 -0.10 0.20 -0.22 0.07 0.25 0.01 -0.01 -0.05 13 1 0.03 -0.15 0.15 0.11 -0.19 -0.21 -0.01 0.05 0.02 14 8 -0.04 -0.11 0.03 -0.00 0.02 -0.02 -0.00 0.02 -0.00 15 1 0.07 -0.29 -0.12 0.01 0.01 -0.04 -0.02 0.03 0.02 16 1 0.22 0.13 -0.02 0.00 0.02 0.04 -0.02 -0.02 0.01 17 6 -0.02 -0.10 -0.04 0.02 -0.03 0.02 -0.05 -0.04 0.12 18 6 -0.05 -0.01 0.02 -0.03 0.02 0.05 -0.22 0.11 0.19 19 6 0.00 0.04 0.03 -0.03 0.03 -0.02 -0.08 0.26 -0.21 20 6 -0.08 0.02 -0.04 -0.01 0.04 -0.01 0.06 0.05 -0.12 21 6 0.05 0.04 -0.02 0.04 -0.02 -0.06 0.25 -0.12 -0.21 22 6 0.00 -0.02 -0.05 0.03 -0.03 0.01 0.08 -0.24 0.18 23 1 0.04 0.08 0.05 -0.02 -0.01 0.02 -0.05 -0.17 0.25 24 1 0.17 0.09 0.08 0.02 -0.05 -0.07 0.16 0.01 -0.30 25 1 -0.08 0.02 -0.00 -0.03 0.02 0.05 -0.10 -0.09 0.25 26 1 0.15 0.10 0.08 -0.02 -0.02 -0.06 0.03 0.16 -0.30 27 1 0.02 0.10 0.06 -0.05 0.01 0.03 -0.17 -0.03 0.25 28 8 -0.04 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.03 29 1 0.09 0.12 -0.12 0.03 0.03 -0.05 -0.03 -0.03 0.03 30 1 0.29 0.01 0.16 0.01 -0.06 -0.02 0.01 -0.02 -0.00 22 23 24 A A A Frequencies -- 648.2571 709.5154 712.3932 Red. masses -- 5.6208 2.1622 1.7622 Frc consts -- 1.3917 0.6413 0.5269 IR Inten -- 17.6464 24.8370 24.4658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.22 -0.09 0.04 0.04 -0.00 -0.01 -0.01 0.00 2 6 0.05 -0.02 -0.09 0.00 0.00 0.05 -0.00 0.00 -0.00 3 6 0.01 0.02 -0.02 0.06 -0.06 0.07 0.03 -0.00 0.02 4 6 -0.03 -0.03 -0.02 -0.08 0.03 -0.03 -0.01 0.00 -0.02 5 6 -0.02 -0.04 0.04 0.09 -0.03 0.12 0.04 -0.02 0.02 6 6 -0.04 -0.01 -0.01 -0.04 0.06 -0.06 -0.02 -0.00 -0.01 7 6 0.02 0.06 0.05 0.12 -0.08 0.06 0.03 -0.01 0.04 8 6 -0.01 0.05 -0.01 -0.05 -0.01 -0.08 -0.02 0.01 -0.01 9 1 0.02 0.01 0.01 -0.34 0.14 -0.33 -0.14 0.05 -0.11 10 1 0.10 0.05 0.08 -0.12 -0.03 -0.06 -0.06 0.04 -0.05 11 1 0.00 -0.05 -0.06 -0.39 0.21 -0.35 -0.17 0.06 -0.13 12 1 0.05 -0.04 0.09 -0.11 0.00 -0.05 -0.05 0.03 -0.06 13 1 -0.01 -0.05 0.01 -0.34 0.17 -0.30 -0.13 0.05 -0.11 14 8 0.11 -0.13 0.05 -0.01 0.03 -0.01 0.01 -0.01 0.00 15 1 0.07 -0.01 0.10 -0.02 -0.01 0.01 0.00 0.00 0.01 16 1 0.06 -0.06 -0.09 -0.03 -0.02 0.03 0.01 -0.01 -0.00 17 6 -0.19 0.17 0.02 0.03 0.02 0.02 -0.07 -0.05 -0.05 18 6 -0.01 0.04 -0.12 -0.03 -0.03 -0.01 0.05 0.05 0.02 19 6 0.10 0.07 -0.13 0.04 0.02 0.03 -0.09 -0.07 -0.07 20 6 0.14 -0.22 -0.05 -0.03 -0.02 -0.02 0.05 0.03 0.03 21 6 -0.05 -0.02 0.17 0.03 0.03 0.02 -0.09 -0.08 -0.06 22 6 -0.14 -0.07 0.18 -0.03 -0.02 -0.02 0.04 0.04 0.04 23 1 0.05 -0.13 0.13 -0.10 -0.07 -0.07 0.32 0.27 0.24 24 1 -0.09 0.29 0.10 0.01 0.01 0.01 0.10 0.10 0.09 25 1 0.16 -0.20 -0.05 -0.11 -0.08 -0.09 0.38 0.31 0.28 26 1 0.03 0.25 0.02 0.03 -0.00 0.01 0.08 0.10 0.07 27 1 0.14 -0.15 0.02 -0.09 -0.08 -0.06 0.30 0.26 0.20 28 8 0.05 -0.06 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.01 29 1 0.03 -0.04 0.31 0.02 0.01 -0.01 0.01 0.02 0.01 30 1 -0.16 0.28 -0.07 0.05 0.04 0.01 0.01 -0.02 0.00 25 26 27 A A A Frequencies -- 716.3695 757.1205 785.7912 Red. masses -- 2.3406 2.1379 2.5055 Frc consts -- 0.7077 0.7221 0.9115 IR Inten -- 82.9394 20.9550 20.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 -0.04 -0.04 -0.01 0.08 0.05 0.02 2 6 0.03 0.01 0.10 0.02 0.01 0.13 0.08 0.07 -0.07 3 6 -0.05 -0.08 0.02 0.10 -0.03 0.07 -0.11 0.01 -0.07 4 6 -0.07 0.02 0.05 -0.03 0.01 -0.08 -0.03 0.00 0.11 5 6 -0.07 0.04 0.06 0.04 0.00 -0.02 -0.07 -0.00 0.08 6 6 0.03 0.11 -0.04 -0.08 0.01 -0.04 0.09 0.04 0.02 7 6 0.00 -0.08 -0.09 0.00 0.00 0.02 0.02 -0.07 -0.06 8 6 0.00 -0.08 -0.09 -0.05 0.03 -0.04 0.04 -0.07 -0.01 9 1 0.24 -0.08 0.10 0.04 -0.03 0.03 0.03 0.00 -0.03 10 1 0.17 -0.26 0.22 0.27 -0.10 0.23 -0.27 -0.04 -0.18 11 1 0.30 -0.00 0.21 0.18 -0.09 0.19 -0.16 0.13 -0.20 12 1 0.16 -0.19 0.25 0.31 -0.06 0.21 -0.32 -0.05 -0.12 13 1 0.21 -0.01 0.16 0.06 -0.03 0.00 -0.03 0.03 0.07 14 8 -0.03 0.06 -0.02 -0.01 0.03 -0.01 -0.00 -0.03 0.01 15 1 0.00 -0.05 -0.05 0.02 -0.07 -0.02 0.03 -0.10 -0.01 16 1 -0.02 -0.00 0.09 0.04 -0.03 0.14 0.10 0.11 -0.07 17 6 0.00 0.01 0.01 -0.10 -0.06 -0.07 -0.11 -0.09 -0.08 18 6 -0.02 -0.02 -0.00 0.05 0.06 0.00 0.04 0.04 0.00 19 6 -0.00 -0.02 -0.00 -0.01 0.01 -0.03 -0.00 0.01 -0.02 20 6 -0.02 -0.02 -0.02 0.08 0.03 0.05 0.07 0.04 0.05 21 6 -0.02 -0.00 0.00 -0.03 -0.01 0.02 -0.02 0.00 0.02 22 6 -0.03 -0.02 -0.00 0.04 0.04 0.06 0.03 0.04 0.04 23 1 0.11 0.11 0.11 -0.05 -0.06 -0.03 0.01 0.00 0.01 24 1 0.16 0.17 0.14 -0.32 -0.22 -0.21 -0.28 -0.19 -0.18 25 1 0.19 0.16 0.11 -0.21 -0.22 -0.16 -0.23 -0.22 -0.19 26 1 0.19 0.14 0.13 -0.31 -0.19 -0.21 -0.27 -0.18 -0.18 27 1 0.12 0.09 0.10 -0.03 -0.03 -0.05 0.02 0.02 -0.01 28 8 -0.02 -0.04 -0.06 0.00 -0.01 -0.04 -0.01 0.00 0.01 29 1 0.02 -0.01 -0.05 0.00 -0.01 -0.06 0.01 0.01 -0.04 30 1 0.13 0.10 0.02 0.03 -0.09 -0.04 0.23 0.02 0.14 28 29 30 A A A Frequencies -- 811.2008 854.3794 856.7935 Red. masses -- 3.4091 1.2499 1.3737 Frc consts -- 1.3217 0.5375 0.5941 IR Inten -- 9.5066 0.7065 2.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.06 -0.01 0.00 0.00 -0.01 0.06 -0.02 2 6 0.03 -0.02 0.28 0.01 -0.00 0.00 -0.01 -0.01 0.05 3 6 -0.11 0.06 -0.10 -0.00 0.00 -0.00 -0.02 0.01 -0.01 4 6 0.06 -0.02 -0.03 0.05 -0.02 0.05 0.01 -0.01 -0.01 5 6 0.05 0.01 -0.05 0.05 -0.02 0.05 0.02 0.00 -0.01 6 6 0.04 -0.05 0.07 0.00 -0.00 0.00 0.01 -0.01 0.01 7 6 -0.01 0.01 0.02 -0.05 0.02 -0.04 -0.00 0.01 0.00 8 6 0.03 -0.00 0.02 -0.06 0.02 -0.05 -0.00 0.00 -0.00 9 1 0.05 -0.04 0.05 0.37 -0.15 0.31 0.06 -0.02 0.05 10 1 -0.23 0.12 -0.19 0.35 -0.14 0.29 -0.00 0.01 -0.00 11 1 -0.32 0.11 -0.18 -0.01 0.00 -0.01 -0.06 0.02 -0.04 12 1 -0.16 0.18 -0.23 -0.36 0.14 -0.30 -0.04 0.05 -0.06 13 1 0.09 -0.04 0.00 -0.36 0.15 -0.30 0.01 -0.00 -0.01 14 8 -0.05 0.05 -0.03 0.00 0.00 -0.00 0.01 -0.01 -0.00 15 1 0.03 -0.22 -0.09 -0.01 -0.01 0.02 0.01 -0.01 0.01 16 1 0.16 -0.02 0.33 0.00 0.00 0.00 0.00 -0.03 0.05 17 6 0.03 0.04 0.03 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 18 6 0.00 0.05 -0.08 0.00 0.00 0.00 -0.05 -0.05 -0.01 19 6 -0.00 0.08 -0.08 0.00 0.00 0.01 -0.05 -0.07 -0.01 20 6 0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 21 6 -0.06 0.01 0.07 -0.00 -0.00 -0.01 0.06 0.04 0.01 22 6 -0.05 -0.01 0.04 -0.00 -0.00 -0.01 0.06 0.04 0.03 23 1 -0.02 -0.03 0.03 0.03 0.03 0.02 -0.31 -0.27 -0.25 24 1 -0.03 0.16 0.08 0.03 0.02 0.02 -0.29 -0.30 -0.25 25 1 0.11 0.01 0.07 -0.01 -0.00 -0.00 0.01 0.03 -0.00 26 1 -0.05 0.18 0.01 -0.03 -0.03 -0.02 0.36 0.23 0.24 27 1 -0.01 -0.01 -0.08 -0.03 -0.02 -0.02 0.30 0.26 0.25 28 8 0.01 -0.04 -0.13 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 29 1 0.05 -0.01 -0.28 0.01 0.01 0.01 -0.00 -0.00 0.07 30 1 0.03 -0.17 -0.10 -0.01 0.00 -0.00 -0.06 0.07 -0.03 31 32 33 A A A Frequencies -- 860.7289 922.3291 933.7163 Red. masses -- 2.7627 1.6215 1.5197 Frc consts -- 1.2059 0.8127 0.7806 IR Inten -- 11.1245 2.0858 3.3194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.21 -0.07 -0.10 -0.01 -0.03 0.02 -0.02 -0.01 2 6 -0.03 -0.02 0.15 0.07 0.06 0.01 -0.02 -0.02 -0.05 3 6 -0.06 0.02 -0.04 0.03 0.02 0.00 0.06 -0.04 0.05 4 6 0.02 -0.01 -0.05 -0.03 0.02 0.01 -0.07 0.03 -0.07 5 6 0.04 0.01 -0.04 -0.03 -0.01 0.03 0.01 -0.00 -0.00 6 6 0.02 -0.02 0.04 0.02 -0.00 0.01 0.07 -0.03 0.06 7 6 0.00 0.01 0.02 0.01 -0.04 -0.01 0.01 0.01 0.01 8 6 0.00 0.01 0.00 -0.01 -0.00 -0.02 -0.08 0.04 -0.06 9 1 0.07 -0.02 0.06 0.09 -0.05 0.06 0.41 -0.16 0.34 10 1 -0.12 0.08 -0.10 -0.04 -0.04 -0.02 -0.02 0.03 -0.02 11 1 -0.19 0.07 -0.10 -0.09 0.04 -0.08 -0.40 0.16 -0.35 12 1 -0.00 0.10 -0.07 -0.04 -0.05 0.02 -0.00 0.01 -0.01 13 1 0.16 -0.06 0.06 0.06 -0.03 0.11 0.40 -0.16 0.32 14 8 0.05 -0.03 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.00 15 1 0.03 -0.02 0.03 0.05 -0.14 -0.01 -0.02 0.09 -0.01 16 1 0.03 -0.12 0.18 0.15 0.09 0.04 -0.12 -0.04 -0.08 17 6 -0.06 -0.01 -0.04 -0.04 -0.01 -0.02 0.02 -0.00 0.01 18 6 0.01 -0.04 0.10 0.05 0.04 0.05 -0.01 -0.00 -0.01 19 6 0.04 -0.07 0.11 0.01 -0.01 0.02 -0.00 0.01 -0.01 20 6 -0.01 0.07 0.01 -0.07 -0.05 -0.04 0.01 0.00 0.01 21 6 0.04 -0.03 -0.10 -0.00 -0.02 -0.03 -0.01 0.00 0.01 22 6 0.01 -0.03 -0.06 0.07 0.05 0.04 -0.01 -0.01 -0.00 23 1 0.27 0.22 0.17 -0.33 -0.29 -0.28 0.04 0.04 0.04 24 1 0.22 0.00 0.05 0.12 0.06 0.07 -0.02 0.01 -0.00 25 1 -0.15 -0.06 -0.13 0.35 0.31 0.26 -0.04 -0.04 -0.03 26 1 -0.10 -0.38 -0.14 -0.01 -0.05 -0.01 -0.01 0.02 -0.00 27 1 -0.11 -0.14 0.03 -0.32 -0.29 -0.22 0.04 0.04 0.02 28 8 -0.01 -0.03 -0.05 0.01 0.01 -0.01 -0.00 0.01 0.04 29 1 -0.02 -0.01 0.26 -0.01 -0.01 0.10 -0.02 -0.01 -0.03 30 1 -0.22 0.26 -0.14 -0.06 -0.03 -0.02 0.05 -0.02 0.03 34 35 36 A A A Frequencies -- 955.9605 981.0780 982.2042 Red. masses -- 2.5822 1.3821 1.3696 Frc consts -- 1.3903 0.7838 0.7785 IR Inten -- 9.8045 0.2932 0.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 2 6 -0.15 -0.07 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 3 6 -0.06 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.03 -0.04 -0.05 -0.07 0.03 -0.05 -0.01 0.00 -0.00 5 6 0.06 0.01 -0.06 0.06 -0.03 0.06 0.00 -0.00 0.01 6 6 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 7 6 -0.01 0.06 0.02 -0.07 0.03 -0.06 -0.00 -0.00 -0.01 8 6 0.01 0.01 0.03 0.07 -0.03 0.05 0.00 -0.00 0.00 9 1 -0.06 0.05 -0.02 -0.35 0.14 -0.30 -0.03 0.01 -0.02 10 1 0.06 0.05 0.05 0.39 -0.16 0.32 0.03 -0.01 0.02 11 1 0.02 0.01 0.05 -0.04 0.02 -0.03 0.00 -0.00 -0.00 12 1 0.04 0.11 -0.08 -0.34 0.13 -0.28 -0.03 0.00 -0.02 13 1 0.04 -0.01 -0.09 0.35 -0.14 0.29 0.02 -0.01 0.02 14 8 0.02 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 15 1 -0.07 0.27 0.04 0.01 -0.01 -0.01 0.00 -0.02 -0.01 16 1 -0.39 -0.21 -0.06 0.02 0.01 0.01 0.02 0.01 -0.00 17 6 -0.05 -0.08 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 18 6 0.04 0.04 0.02 0.00 0.00 0.00 -0.06 -0.05 -0.05 19 6 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.04 0.03 0.03 20 6 -0.04 -0.03 -0.03 -0.00 0.00 -0.00 0.03 0.03 0.02 21 6 -0.04 0.00 0.02 0.01 0.00 0.00 -0.07 -0.06 -0.06 22 6 0.05 0.04 0.06 -0.01 -0.01 -0.00 0.05 0.04 0.04 23 1 -0.28 -0.24 -0.19 0.03 0.03 0.03 -0.30 -0.27 -0.24 24 1 0.00 0.08 0.05 -0.02 -0.02 -0.02 0.40 0.35 0.30 25 1 0.24 0.21 0.15 -0.00 0.00 0.00 -0.18 -0.15 -0.13 26 1 -0.15 -0.10 -0.11 0.02 0.02 0.02 -0.18 -0.16 -0.13 27 1 -0.18 -0.14 -0.14 -0.02 -0.02 -0.01 0.31 0.28 0.22 28 8 -0.03 -0.01 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.01 0.00 -0.13 -0.01 -0.01 0.00 -0.00 -0.00 0.01 30 1 0.29 0.08 0.09 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 37 38 39 A A A Frequencies -- 999.8336 1000.7265 1020.7969 Red. masses -- 1.3026 1.3130 6.1979 Frc consts -- 0.7672 0.7747 3.8052 IR Inten -- 0.5934 0.6205 0.3814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.02 0.02 -0.01 2 6 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 4 6 -0.03 0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.09 0.06 5 6 0.07 -0.03 0.05 0.01 -0.00 -0.00 0.00 0.00 -0.01 6 6 -0.07 0.03 -0.06 -0.00 0.00 -0.00 -0.06 -0.09 0.03 7 6 0.06 -0.02 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.07 0.00 -0.09 9 1 0.17 -0.07 0.14 0.02 -0.00 0.01 0.09 -0.00 -0.08 10 1 -0.35 0.14 -0.28 -0.03 0.01 -0.02 -0.01 -0.01 -0.00 11 1 0.42 -0.17 0.35 0.03 -0.01 0.03 -0.07 -0.09 0.04 12 1 -0.39 0.15 -0.33 -0.02 0.02 -0.02 0.01 0.02 0.00 13 1 0.21 -0.08 0.18 0.01 -0.01 0.00 -0.03 0.09 0.07 14 8 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.00 15 1 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 0.01 16 1 -0.01 -0.00 -0.01 -0.04 -0.01 -0.00 -0.01 0.02 0.02 17 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 18 6 -0.00 -0.00 -0.00 0.05 0.04 0.03 0.24 -0.05 -0.28 19 6 0.00 0.00 0.00 -0.07 -0.06 -0.05 0.01 -0.01 0.02 20 6 -0.00 -0.00 -0.00 0.05 0.06 0.04 -0.26 0.29 0.00 21 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.02 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.26 0.27 23 1 0.01 0.01 0.01 -0.09 -0.08 -0.06 0.03 -0.22 0.32 24 1 -0.02 -0.01 -0.01 0.22 0.19 0.17 -0.01 -0.07 -0.01 25 1 0.02 0.02 0.01 -0.34 -0.28 -0.25 -0.24 0.33 0.03 26 1 -0.02 -0.02 -0.02 0.41 0.35 0.29 0.00 -0.05 -0.04 27 1 0.02 0.02 0.01 -0.29 -0.27 -0.22 0.29 -0.02 -0.26 28 8 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 29 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.04 30 1 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 -0.03 40 41 42 A A A Frequencies -- 1021.2117 1034.5489 1049.4283 Red. masses -- 6.2480 5.8412 2.3018 Frc consts -- 3.8391 3.6835 1.4936 IR Inten -- 0.1601 68.1061 15.4278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.01 -0.07 0.01 -0.01 0.01 -0.05 2 6 0.05 0.01 -0.02 -0.28 0.37 0.10 0.03 -0.02 0.01 3 6 0.00 0.00 -0.01 0.05 0.09 0.04 -0.00 0.01 -0.01 4 6 0.04 -0.30 -0.20 0.02 -0.06 -0.07 0.02 0.00 -0.01 5 6 -0.03 -0.01 0.03 -0.05 0.04 0.08 -0.02 0.01 0.03 6 6 0.20 0.32 -0.09 -0.03 0.00 0.04 -0.01 -0.02 0.00 7 6 0.01 -0.03 -0.02 0.03 -0.16 -0.11 0.02 -0.02 -0.03 8 6 -0.25 -0.01 0.29 0.00 0.04 -0.02 -0.00 0.01 0.02 9 1 -0.25 0.01 0.31 0.16 0.23 0.10 0.00 0.08 0.02 10 1 -0.01 -0.02 -0.01 -0.00 -0.16 -0.13 0.08 0.02 -0.08 11 1 0.22 0.32 -0.10 -0.13 0.10 0.21 -0.01 -0.03 -0.00 12 1 -0.04 -0.04 0.01 -0.02 0.26 0.11 -0.00 0.09 0.05 13 1 0.09 -0.30 -0.23 0.07 -0.08 -0.03 0.06 0.05 -0.08 14 8 -0.01 0.02 0.01 0.16 -0.24 -0.06 -0.01 0.02 0.01 15 1 0.01 -0.05 -0.01 0.09 0.01 0.02 0.01 -0.05 -0.01 16 1 0.08 -0.01 -0.00 -0.30 0.26 0.08 0.00 -0.03 0.00 17 6 0.00 0.01 0.01 0.06 0.02 0.05 0.02 -0.02 -0.01 18 6 0.07 -0.01 -0.09 -0.02 -0.02 -0.01 -0.01 -0.06 0.08 19 6 0.00 -0.01 0.01 0.00 0.03 -0.03 0.05 0.08 -0.16 20 6 -0.08 0.09 0.00 0.01 -0.02 0.01 -0.07 0.09 -0.01 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.09 -0.04 0.17 22 6 -0.00 -0.08 0.08 -0.01 0.01 -0.04 0.06 -0.01 -0.07 23 1 0.02 -0.05 0.10 0.04 0.08 0.03 0.33 -0.18 -0.22 24 1 0.00 -0.03 -0.01 0.00 -0.03 0.03 0.03 -0.33 0.32 25 1 -0.08 0.09 0.02 -0.02 -0.04 0.04 -0.06 0.12 -0.04 26 1 -0.00 -0.01 -0.01 -0.04 0.02 -0.03 0.33 -0.12 -0.34 27 1 0.09 -0.01 -0.08 0.10 0.07 0.08 0.12 -0.31 0.23 28 8 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 0.03 29 1 0.01 0.02 0.05 -0.03 -0.04 -0.04 -0.02 0.01 0.06 30 1 -0.02 -0.02 -0.00 0.23 -0.14 0.09 -0.07 0.03 -0.07 43 44 45 A A A Frequencies -- 1051.8672 1070.1844 1107.1403 Red. masses -- 2.2198 3.1816 1.6947 Frc consts -- 1.4471 2.1469 1.2239 IR Inten -- 4.5426 55.5505 14.4506 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.03 0.07 0.30 0.01 0.00 -0.07 2 6 0.04 -0.09 -0.01 -0.06 -0.04 -0.07 0.06 -0.04 -0.01 3 6 -0.00 0.00 -0.01 0.02 -0.03 0.01 -0.03 0.02 0.02 4 6 0.06 0.01 -0.06 -0.00 0.03 -0.01 -0.02 -0.08 -0.01 5 6 -0.09 0.06 0.14 -0.01 0.01 0.02 0.04 0.02 -0.04 6 6 -0.06 -0.11 0.02 -0.00 -0.02 -0.01 -0.03 0.03 0.05 7 6 0.07 -0.08 -0.12 0.01 0.02 -0.00 -0.00 -0.05 -0.03 8 6 -0.02 0.06 0.06 -0.02 0.00 0.01 0.06 0.05 -0.04 9 1 0.04 0.35 0.11 0.02 -0.00 0.05 0.10 0.32 -0.00 10 1 0.33 0.11 -0.35 0.08 0.07 -0.07 -0.10 -0.13 0.06 11 1 -0.03 -0.15 -0.01 0.03 -0.06 -0.07 -0.18 0.19 0.31 12 1 -0.03 0.39 0.21 -0.03 0.02 0.01 0.08 0.19 -0.01 13 1 0.31 0.20 -0.28 0.12 0.04 0.01 -0.22 -0.21 0.13 14 8 -0.03 0.04 0.01 -0.01 -0.02 -0.00 -0.02 0.03 0.01 15 1 -0.03 0.03 0.01 -0.12 0.39 0.08 0.03 -0.13 -0.03 16 1 0.00 -0.10 -0.02 0.21 0.01 0.03 -0.08 -0.10 -0.06 17 6 -0.01 -0.00 -0.01 -0.08 0.01 0.04 -0.01 -0.01 0.03 18 6 0.00 0.02 -0.01 0.06 -0.04 -0.02 0.06 -0.05 -0.02 19 6 -0.01 -0.03 0.04 0.00 0.04 -0.05 -0.01 0.04 -0.03 20 6 0.02 -0.02 -0.00 -0.05 0.01 0.06 -0.02 -0.02 0.05 21 6 0.02 0.01 -0.04 0.06 -0.04 -0.03 0.04 -0.02 -0.04 22 6 -0.01 -0.00 0.03 -0.00 0.07 -0.05 -0.04 0.07 -0.02 23 1 -0.08 0.02 0.05 -0.11 0.07 -0.07 -0.25 0.20 0.10 24 1 -0.03 0.11 -0.09 0.18 -0.28 0.09 0.10 -0.14 0.03 25 1 0.03 -0.01 -0.02 -0.16 -0.10 0.34 -0.13 -0.13 0.33 26 1 -0.07 0.02 0.09 -0.02 0.06 -0.03 -0.14 0.13 0.04 27 1 -0.06 0.08 -0.07 0.16 -0.36 0.11 0.17 -0.26 0.10 28 8 -0.00 0.00 0.02 0.06 -0.03 -0.18 -0.01 0.01 0.04 29 1 -0.00 -0.00 -0.01 0.05 -0.04 -0.10 -0.01 0.02 0.10 30 1 -0.04 0.03 -0.04 0.03 0.03 0.26 0.03 -0.02 -0.07 46 47 48 A A A Frequencies -- 1111.2816 1182.3134 1183.6126 Red. masses -- 1.7079 1.1517 1.1436 Frc consts -- 1.2427 0.9485 0.9439 IR Inten -- 10.1747 0.5287 0.1253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.00 -0.00 -0.00 0.01 2 6 0.01 -0.04 -0.05 0.01 0.00 -0.00 0.01 0.01 -0.01 3 6 0.00 0.02 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.01 4 6 -0.03 -0.08 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 5 6 0.03 0.02 -0.03 0.00 -0.01 -0.01 -0.01 -0.05 -0.02 6 6 -0.03 0.03 0.05 -0.01 0.01 0.01 -0.03 0.03 0.05 7 6 -0.00 -0.06 -0.03 0.01 0.01 -0.01 0.04 0.03 -0.03 8 6 0.05 0.06 -0.03 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 9 1 0.13 0.33 0.03 -0.01 -0.02 -0.01 -0.03 -0.14 -0.03 10 1 -0.10 -0.13 0.06 0.09 0.07 -0.07 0.32 0.24 -0.27 11 1 -0.18 0.19 0.30 -0.08 0.08 0.13 -0.29 0.30 0.49 12 1 0.07 0.18 -0.00 -0.02 -0.10 -0.03 -0.10 -0.44 -0.09 13 1 -0.22 -0.24 0.19 0.05 0.03 -0.04 0.13 0.09 -0.11 14 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.16 0.02 0.02 -0.06 -0.01 0.02 -0.06 -0.01 16 1 0.14 -0.04 -0.00 -0.03 -0.00 -0.02 -0.02 0.00 -0.02 17 6 -0.01 0.02 -0.03 -0.00 -0.00 0.01 -0.00 0.01 0.00 18 6 -0.05 0.05 0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.01 -0.04 0.03 0.04 -0.03 -0.02 -0.01 0.00 0.01 20 6 0.01 0.02 -0.05 -0.03 -0.02 0.06 0.01 0.01 -0.02 21 6 -0.03 0.01 0.03 -0.02 0.04 -0.02 0.01 -0.01 0.01 22 6 0.04 -0.06 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 23 1 0.24 -0.21 -0.11 0.15 -0.08 -0.08 -0.03 0.02 0.02 24 1 -0.08 0.10 -0.02 -0.18 0.37 -0.19 0.06 -0.11 0.06 25 1 0.12 0.12 -0.30 -0.23 -0.21 0.56 0.07 0.06 -0.16 26 1 0.14 -0.13 -0.04 0.36 -0.23 -0.21 -0.09 0.06 0.05 27 1 -0.16 0.22 -0.09 -0.07 0.15 -0.08 0.01 -0.03 0.02 28 8 0.02 -0.01 -0.05 -0.00 0.00 -0.01 0.00 0.00 -0.00 29 1 0.04 0.01 -0.10 -0.01 -0.00 0.07 -0.00 -0.00 0.01 30 1 -0.07 0.04 0.10 0.06 -0.03 0.02 0.02 -0.00 0.03 49 50 51 A A A Frequencies -- 1195.0769 1200.4714 1205.4190 Red. masses -- 1.9054 1.2900 1.1761 Frc consts -- 1.6033 1.0953 1.0069 IR Inten -- 3.5966 16.4243 2.8580 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.00 2 6 -0.04 -0.07 0.03 0.00 -0.01 -0.00 -0.00 0.01 0.00 3 6 0.12 0.18 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.03 5 6 -0.05 -0.03 0.05 -0.00 -0.00 0.00 0.01 0.05 0.01 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.06 -0.03 -0.00 -0.00 -0.00 0.04 0.03 -0.03 8 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.06 -0.01 9 1 -0.06 -0.36 -0.08 -0.00 -0.00 -0.00 -0.11 -0.46 -0.09 10 1 -0.00 -0.07 -0.03 -0.00 -0.00 -0.00 0.33 0.24 -0.28 11 1 -0.03 0.07 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.01 12 1 -0.10 -0.21 0.02 -0.01 -0.01 -0.00 0.11 0.47 0.09 13 1 -0.18 -0.12 0.17 -0.00 -0.01 0.01 -0.32 -0.23 0.27 14 8 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.16 0.46 0.09 -0.04 0.10 0.03 0.03 -0.09 -0.03 16 1 0.20 -0.17 0.13 0.06 -0.04 0.02 -0.06 0.02 -0.02 17 6 0.04 -0.04 -0.04 0.08 -0.09 0.00 -0.03 0.03 0.00 18 6 0.02 -0.03 0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.00 19 6 -0.01 0.02 -0.01 0.02 0.01 -0.04 0.01 -0.02 0.00 20 6 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 21 6 -0.02 0.01 0.01 -0.01 -0.03 0.04 0.01 -0.01 -0.00 22 6 -0.00 -0.00 0.01 -0.03 0.02 0.02 -0.01 0.01 0.00 23 1 -0.05 0.02 0.03 -0.42 0.26 0.25 -0.02 0.02 0.01 24 1 -0.10 0.18 -0.08 0.12 -0.29 0.18 0.05 -0.09 0.03 25 1 -0.05 -0.05 0.14 0.01 -0.01 -0.01 -0.00 0.00 -0.00 26 1 -0.05 0.04 0.01 0.24 -0.13 -0.17 0.08 -0.06 -0.04 27 1 0.03 -0.08 0.03 -0.23 0.47 -0.26 -0.01 0.02 -0.01 28 8 -0.01 -0.01 0.03 -0.01 0.01 -0.03 0.00 -0.00 0.01 29 1 0.02 0.01 -0.18 -0.03 0.01 0.27 0.02 0.01 -0.08 30 1 -0.34 0.13 -0.22 0.00 0.02 0.01 0.02 -0.01 0.01 52 53 54 A A A Frequencies -- 1209.3608 1235.4395 1248.2452 Red. masses -- 1.8448 1.4742 1.2461 Frc consts -- 1.5897 1.3258 1.1440 IR Inten -- 34.0536 26.0621 14.9876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.02 -0.01 0.00 0.04 -0.00 -0.01 -0.08 2 6 0.01 0.02 -0.01 -0.00 -0.06 0.00 0.02 0.01 0.02 3 6 -0.02 -0.05 0.01 0.03 0.13 0.01 -0.01 -0.03 -0.02 4 6 -0.02 -0.01 0.02 0.03 0.02 -0.03 -0.01 -0.01 0.01 5 6 0.02 0.02 -0.01 -0.03 -0.03 0.02 0.01 0.01 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 7 6 0.01 0.02 -0.00 0.01 -0.03 -0.02 -0.00 0.00 0.01 8 6 -0.01 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 0.01 0.00 9 1 -0.02 -0.06 -0.01 -0.04 -0.23 -0.07 0.00 0.04 0.01 10 1 0.13 0.11 -0.10 -0.11 -0.12 0.07 0.04 0.04 -0.03 11 1 -0.01 0.00 0.01 0.04 -0.03 -0.06 -0.02 0.02 0.03 12 1 0.05 0.19 0.02 -0.04 -0.05 0.02 0.00 -0.00 -0.01 13 1 -0.07 -0.06 0.07 -0.01 -0.01 0.02 -0.02 0.00 -0.00 14 8 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.03 -0.03 -0.01 15 1 -0.02 0.06 0.03 0.07 -0.21 -0.05 -0.19 0.53 0.13 16 1 0.11 0.01 0.03 -0.43 -0.39 -0.11 0.43 -0.09 0.18 17 6 0.12 -0.15 0.01 -0.05 0.01 0.06 -0.04 0.04 0.05 18 6 0.03 -0.05 0.01 -0.01 0.03 -0.02 -0.01 0.02 -0.02 19 6 -0.05 0.07 -0.02 0.01 -0.02 -0.00 0.02 -0.02 0.00 20 6 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 21 6 -0.06 0.05 0.02 0.00 0.01 -0.02 0.01 0.01 -0.02 22 6 0.05 -0.04 -0.02 0.02 -0.01 -0.03 0.00 0.01 -0.02 23 1 0.12 -0.08 -0.05 0.16 -0.09 -0.10 0.11 -0.05 -0.07 24 1 -0.22 0.38 -0.14 0.05 -0.08 0.03 0.06 -0.10 0.03 25 1 0.03 0.01 -0.04 0.04 0.04 -0.10 0.01 0.01 -0.03 26 1 -0.39 0.30 0.18 -0.05 0.03 0.04 -0.00 -0.01 0.01 27 1 0.05 -0.06 0.02 -0.02 0.05 -0.03 0.02 0.02 0.00 28 8 -0.01 0.02 -0.05 -0.01 0.01 -0.03 -0.02 -0.00 0.02 29 1 -0.06 0.01 0.53 -0.06 -0.00 0.44 -0.03 -0.00 0.16 30 1 0.06 -0.00 0.03 0.37 -0.22 0.02 0.50 -0.31 -0.12 55 56 57 A A A Frequencies -- 1298.4126 1330.8659 1340.3680 Red. masses -- 1.7328 2.1959 2.9551 Frc consts -- 1.7212 2.2915 3.1280 IR Inten -- 9.3624 2.3344 8.3701 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.04 -0.07 -0.01 -0.03 -0.07 0.02 -0.06 2 6 -0.05 -0.07 0.02 0.04 -0.04 0.07 0.05 0.01 0.04 3 6 0.09 -0.04 -0.11 0.06 -0.02 -0.11 0.01 -0.01 -0.03 4 6 -0.04 -0.01 0.04 -0.05 -0.04 0.05 -0.03 -0.02 0.02 5 6 0.00 0.06 0.03 0.01 0.09 0.03 0.01 0.04 0.01 6 6 0.02 -0.02 -0.04 0.04 -0.04 -0.07 0.02 -0.02 -0.03 7 6 -0.05 -0.03 0.04 -0.06 -0.05 0.05 -0.02 -0.02 0.02 8 6 -0.00 0.06 0.03 0.03 0.10 0.02 0.02 0.04 0.01 9 1 0.02 0.16 0.06 -0.03 -0.08 -0.03 -0.03 -0.10 -0.03 10 1 0.11 0.08 -0.09 0.08 0.06 -0.08 0.01 0.01 -0.01 11 1 -0.03 0.04 0.06 -0.05 0.06 0.09 -0.03 0.04 0.06 12 1 -0.06 -0.21 -0.02 -0.06 -0.19 -0.02 -0.01 -0.02 -0.00 13 1 -0.13 -0.09 0.14 -0.03 -0.01 0.01 0.04 0.04 -0.06 14 8 0.02 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 15 1 0.06 -0.17 -0.04 -0.06 0.18 0.03 -0.05 0.15 0.03 16 1 -0.12 0.59 -0.07 -0.44 -0.04 -0.10 -0.22 -0.06 -0.06 17 6 -0.04 -0.01 0.05 0.04 0.04 -0.08 -0.03 -0.08 0.14 18 6 -0.01 0.03 -0.02 0.02 -0.05 0.03 -0.06 0.12 -0.06 19 6 0.02 -0.02 -0.01 -0.05 0.03 0.04 0.11 -0.06 -0.08 20 6 -0.01 -0.01 0.02 0.02 0.02 -0.05 -0.06 -0.05 0.14 21 6 -0.00 0.02 -0.02 0.02 -0.06 0.03 -0.07 0.13 -0.06 22 6 0.02 -0.00 -0.02 -0.05 0.02 0.03 0.13 -0.09 -0.07 23 1 0.05 -0.04 -0.05 0.02 0.01 0.01 -0.17 0.12 0.12 24 1 0.05 -0.09 0.03 -0.06 0.12 -0.06 0.04 -0.11 0.06 25 1 0.01 0.01 -0.04 -0.02 -0.02 0.06 0.08 0.08 -0.19 26 1 -0.04 0.03 0.02 0.10 -0.07 -0.05 -0.17 0.12 0.09 27 1 -0.03 0.04 -0.04 0.02 -0.03 0.03 0.06 -0.11 0.07 28 8 -0.02 -0.00 -0.00 0.02 0.02 -0.02 0.03 -0.01 0.01 29 1 -0.03 0.01 0.28 -0.00 -0.00 0.01 0.06 -0.01 -0.42 30 1 -0.10 -0.15 -0.48 0.35 0.07 0.64 -0.14 0.32 0.47 58 59 60 A A A Frequencies -- 1354.1277 1363.5329 1369.3247 Red. masses -- 1.6628 1.3190 1.3079 Frc consts -- 1.7965 1.4449 1.4449 IR Inten -- 0.7047 8.5542 15.1036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 2 6 0.06 -0.05 0.06 0.02 -0.00 0.01 0.10 -0.01 0.03 3 6 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.05 0.03 0.06 4 6 0.08 0.07 -0.05 -0.00 -0.00 0.00 -0.02 -0.03 0.02 5 6 -0.02 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 6 6 -0.05 0.05 0.08 0.00 -0.00 -0.00 0.01 -0.01 -0.02 7 6 0.04 0.03 -0.03 0.00 -0.00 -0.00 0.02 0.01 -0.02 8 6 -0.04 -0.10 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 9 1 0.07 0.41 0.09 -0.01 -0.03 -0.01 -0.08 -0.31 -0.08 10 1 0.08 0.06 -0.06 -0.01 -0.01 0.01 -0.15 -0.11 0.12 11 1 0.11 -0.12 -0.20 -0.01 0.01 0.01 -0.08 0.09 0.14 12 1 -0.04 -0.13 -0.01 0.01 0.02 0.00 0.07 0.27 0.04 13 1 -0.32 -0.21 0.27 0.02 0.02 -0.02 0.23 0.16 -0.20 14 8 -0.00 -0.02 -0.03 -0.00 -0.01 -0.00 -0.01 -0.03 -0.03 15 1 -0.09 0.28 0.04 -0.01 0.04 0.00 -0.13 0.36 0.07 16 1 -0.31 0.43 -0.12 -0.06 0.05 -0.02 -0.32 0.46 -0.16 17 6 0.00 0.00 0.00 -0.03 -0.04 0.08 -0.01 0.01 -0.01 18 6 -0.00 0.00 -0.00 0.04 -0.07 0.02 -0.00 0.01 -0.00 19 6 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.00 0.01 20 6 -0.00 -0.00 0.00 0.02 0.02 -0.06 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 22 6 0.00 -0.00 -0.00 -0.05 0.04 0.02 -0.00 0.00 0.00 23 1 -0.00 0.01 0.01 0.39 -0.23 -0.24 -0.01 0.00 0.01 24 1 -0.00 0.01 -0.00 0.13 -0.26 0.12 -0.01 0.01 -0.01 25 1 0.00 0.00 -0.01 -0.11 -0.09 0.25 0.01 0.01 -0.02 26 1 0.00 -0.00 -0.00 -0.27 0.19 0.14 0.04 -0.03 -0.02 27 1 0.01 -0.02 0.01 -0.21 0.44 -0.26 0.02 -0.04 0.02 28 8 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 29 1 0.01 0.01 0.00 0.03 -0.00 -0.22 -0.02 0.00 0.15 30 1 0.10 0.04 0.22 -0.11 0.12 0.07 -0.14 -0.05 -0.19 61 62 63 A A A Frequencies -- 1408.8872 1433.3660 1487.4784 Red. masses -- 1.4715 1.5179 2.1423 Frc consts -- 1.7209 1.8374 2.7927 IR Inten -- 33.8556 17.2060 10.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.05 0.12 -0.13 -0.05 -0.03 0.01 0.04 2 6 -0.10 -0.12 -0.01 -0.03 -0.00 0.01 0.00 0.00 -0.00 3 6 0.02 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.02 -0.05 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 6 6 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.03 0.01 -0.03 0.00 0.00 -0.00 0.01 0.01 -0.00 8 6 -0.01 0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 9 1 -0.05 -0.18 -0.02 0.00 0.00 0.01 -0.00 0.01 0.01 10 1 -0.16 -0.13 0.13 -0.01 -0.01 0.01 -0.03 -0.02 0.03 11 1 -0.07 0.08 0.13 -0.00 0.01 0.01 -0.03 0.03 0.05 12 1 0.03 0.16 0.05 0.00 0.02 0.00 -0.00 0.03 0.01 13 1 0.05 0.04 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.02 14 8 0.02 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 15 1 0.09 -0.26 -0.05 -0.02 0.03 0.02 0.00 -0.01 -0.00 16 1 0.37 0.55 0.11 0.20 0.03 0.09 -0.05 -0.03 -0.02 17 6 0.02 -0.00 0.00 -0.04 0.03 -0.01 0.07 0.05 -0.14 18 6 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.08 0.05 0.05 19 6 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.08 -0.10 0.01 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.05 0.04 -0.12 21 6 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.09 0.10 0.01 22 6 0.01 -0.00 -0.01 -0.02 0.00 0.02 0.03 -0.08 0.05 23 1 -0.03 0.03 0.02 0.08 -0.07 -0.04 -0.13 0.02 0.16 24 1 -0.02 0.03 -0.01 0.07 -0.13 0.05 0.10 -0.32 0.24 25 1 0.00 0.00 -0.01 -0.03 -0.03 0.08 -0.23 -0.21 0.55 26 1 -0.00 0.01 -0.00 -0.02 -0.00 0.03 -0.28 0.13 0.24 27 1 0.00 0.00 0.00 0.02 -0.07 0.04 0.02 -0.16 0.17 28 8 0.01 -0.00 0.01 -0.02 0.05 -0.04 -0.00 -0.00 -0.00 29 1 0.01 -0.01 -0.11 -0.08 0.02 0.59 -0.00 0.00 0.01 30 1 0.38 0.00 0.34 -0.34 0.37 0.50 0.17 -0.16 -0.10 64 65 66 A A A Frequencies -- 1489.0425 1531.3085 1533.5096 Red. masses -- 2.1006 2.1657 2.2312 Frc consts -- 2.7441 2.9921 3.0915 IR Inten -- 7.7400 5.4652 8.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 2 6 0.00 0.05 0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.00 3 6 0.06 -0.08 -0.12 -0.07 -0.11 0.03 0.01 0.01 -0.01 4 6 0.02 0.10 0.02 0.08 0.01 -0.09 -0.01 -0.00 0.01 5 6 -0.07 -0.10 0.04 0.01 0.14 0.05 -0.00 -0.02 -0.01 6 6 0.06 -0.06 -0.10 -0.05 -0.08 0.02 0.01 0.01 -0.00 7 6 0.07 0.12 -0.02 0.10 0.04 -0.10 -0.01 -0.00 0.01 8 6 -0.07 -0.04 0.06 -0.00 0.11 0.06 0.00 -0.01 -0.01 9 1 -0.02 0.18 0.11 -0.14 -0.43 -0.04 0.02 0.05 0.01 10 1 -0.27 -0.12 0.27 -0.30 -0.27 0.23 0.03 0.03 -0.03 11 1 -0.28 0.29 0.47 -0.06 -0.11 0.01 0.01 0.01 0.00 12 1 0.02 0.35 0.14 -0.14 -0.47 -0.06 0.02 0.06 0.01 13 1 -0.15 -0.02 0.17 -0.28 -0.27 0.21 0.03 0.03 -0.02 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 16 1 -0.13 -0.30 -0.00 0.03 0.03 -0.00 -0.01 -0.01 -0.00 17 6 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.09 -0.11 0.01 18 6 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.07 -0.08 19 6 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.12 0.06 0.09 20 6 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.07 -0.08 0.00 21 6 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.04 0.12 -0.09 22 6 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.08 0.02 0.08 23 1 0.02 -0.00 -0.02 0.04 -0.03 -0.02 0.34 -0.26 -0.15 24 1 -0.01 0.03 -0.02 0.03 -0.04 0.02 0.21 -0.39 0.16 25 1 0.02 0.02 -0.05 0.01 -0.01 -0.01 0.09 -0.09 -0.02 26 1 0.03 -0.01 -0.02 0.05 -0.03 -0.03 0.37 -0.27 -0.19 27 1 -0.00 0.02 -0.02 0.02 -0.04 0.01 0.21 -0.34 0.13 28 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 1 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.07 30 1 -0.06 0.01 -0.03 -0.03 0.01 -0.03 0.00 0.01 -0.02 67 68 69 A A A Frequencies -- 1622.7023 1623.8557 1642.4799 Red. masses -- 5.2441 5.3957 5.3693 Frc consts -- 8.1357 8.3829 8.5343 IR Inten -- 0.4691 0.3587 1.2914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.01 2 6 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.01 3 6 0.13 -0.13 -0.22 0.01 -0.01 -0.02 -0.11 -0.18 0.04 4 6 -0.14 -0.00 0.16 -0.01 0.00 0.01 0.18 0.20 -0.12 5 6 0.06 -0.14 -0.14 0.01 -0.01 -0.01 -0.10 -0.26 -0.00 6 6 -0.16 0.16 0.27 -0.01 0.02 0.02 0.07 0.12 -0.02 7 6 0.13 -0.03 -0.17 0.01 -0.00 -0.01 -0.16 -0.19 0.10 8 6 -0.03 0.16 0.12 -0.00 0.02 0.01 0.11 0.28 0.01 9 1 -0.14 -0.26 0.04 -0.01 -0.02 0.00 -0.05 -0.40 -0.14 10 1 -0.11 -0.23 0.03 -0.01 -0.02 0.00 0.23 0.09 -0.23 11 1 0.22 -0.24 -0.38 0.02 -0.02 -0.04 0.08 0.12 -0.05 12 1 0.14 0.16 -0.09 0.01 0.02 -0.01 0.03 0.32 0.12 13 1 0.18 0.24 -0.11 0.02 0.02 -0.01 -0.27 -0.12 0.26 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.10 -0.20 0.01 -0.03 -0.02 -0.01 0.03 -0.01 0.00 17 6 -0.01 -0.01 0.02 0.10 0.10 -0.26 -0.02 0.02 0.00 18 6 -0.00 0.01 -0.02 0.00 -0.14 0.17 0.02 -0.03 0.01 19 6 -0.01 -0.00 0.02 0.11 0.02 -0.18 -0.02 0.02 0.01 20 6 0.01 0.01 -0.03 -0.13 -0.12 0.31 0.01 -0.01 -0.00 21 6 -0.00 -0.01 0.02 0.03 0.12 -0.18 -0.02 0.03 -0.01 22 6 0.01 0.00 -0.01 -0.13 0.01 0.16 0.03 -0.02 -0.01 23 1 -0.01 0.02 0.00 0.21 -0.21 -0.03 -0.04 0.02 0.03 24 1 -0.02 0.02 0.00 0.18 -0.17 -0.04 0.01 -0.03 0.02 25 1 -0.02 -0.01 0.04 0.18 0.16 -0.43 0.01 -0.01 0.00 26 1 0.01 -0.02 0.00 -0.14 0.20 -0.04 0.03 -0.01 -0.02 27 1 0.02 -0.02 0.00 -0.19 0.24 -0.03 -0.01 0.04 -0.03 28 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 29 1 -0.01 -0.01 -0.01 -0.01 0.01 0.05 0.00 0.00 0.02 30 1 -0.02 0.01 -0.01 0.13 -0.12 -0.04 -0.03 0.01 -0.02 70 71 72 A A A Frequencies -- 1645.6142 2978.7341 3007.2912 Red. masses -- 5.3834 1.0831 1.0846 Frc consts -- 8.5895 5.6619 5.7791 IR Inten -- 2.7900 30.0708 35.5217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.03 -0.07 0.03 0.01 0.01 -0.01 2 6 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.00 -0.08 3 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.05 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.02 10 1 0.03 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 -0.00 -0.00 -0.08 0.02 0.20 -0.33 0.08 0.91 17 6 0.15 -0.17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.16 0.24 -0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.19 -0.17 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.09 0.10 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.15 -0.22 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.22 0.19 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.32 -0.16 -0.24 0.00 -0.01 0.01 -0.00 0.01 -0.01 24 1 -0.07 0.25 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.09 0.12 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.23 0.11 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.12 -0.32 0.24 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 1 0.00 -0.00 -0.04 -0.00 0.00 0.01 0.00 0.00 0.00 30 1 -0.01 0.00 -0.04 0.43 0.79 -0.38 -0.10 -0.17 0.08 73 74 75 A A A Frequencies -- 3147.2658 3157.4362 3160.9751 Red. masses -- 1.0873 1.0858 1.0868 Frc consts -- 6.3453 6.3779 6.3982 IR Inten -- 7.5238 2.9457 1.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 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 0.02 0.00 -0.02 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.01 0.04 0.03 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.04 -0.00 -0.04 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.42 0.00 0.51 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.07 -0.44 -0.30 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 0.21 0.34 -0.09 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.20 -0.00 0.24 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 19 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.04 20 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.04 -0.04 -0.00 21 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.02 0.00 0.02 22 6 0.00 0.05 -0.06 0.00 0.00 -0.00 0.00 -0.02 0.02 23 1 -0.00 -0.61 0.67 -0.00 -0.00 0.00 0.00 0.19 -0.21 24 1 0.24 -0.03 -0.28 0.00 -0.00 -0.00 0.20 -0.03 -0.23 25 1 -0.09 0.11 0.00 -0.00 0.00 0.00 -0.43 0.49 0.01 26 1 0.00 -0.06 0.06 -0.00 0.00 -0.00 0.01 -0.41 0.47 27 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.08 -0.01 -0.09 28 8 0.00 -0.00 0.00 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 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3164.0022 3171.4265 3173.8349 Red. masses -- 1.0878 1.0914 1.0916 Frc consts -- 6.4163 6.4677 6.4789 IR Inten -- 1.5656 20.8849 19.3821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 5 6 0.04 0.00 -0.04 -0.00 0.00 0.00 0.03 -0.00 -0.04 6 6 -0.02 -0.03 0.01 -0.00 -0.00 0.00 0.02 0.03 -0.01 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.03 8 6 -0.03 0.00 0.04 0.00 0.00 -0.00 0.02 0.00 -0.03 9 1 0.36 0.00 -0.43 -0.00 0.00 0.00 -0.27 -0.00 0.32 10 1 -0.01 0.05 0.04 -0.00 0.00 0.00 -0.07 0.46 0.31 11 1 0.25 0.39 -0.10 0.00 0.00 -0.00 -0.21 -0.34 0.08 12 1 -0.41 -0.00 0.49 0.00 -0.00 -0.00 -0.35 0.00 0.42 13 1 0.02 -0.14 -0.10 0.00 -0.00 -0.00 0.03 -0.17 -0.12 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.04 -0.04 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.04 -0.01 -0.04 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 -0.17 0.18 -0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 -0.44 0.06 0.51 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 0.14 -0.16 -0.01 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 0.01 -0.42 0.48 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.09 -0.01 -0.11 0.00 -0.00 -0.00 28 8 0.00 -0.00 -0.00 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 79 80 81 A A A Frequencies -- 3183.5211 3184.8861 3195.7674 Red. masses -- 1.0961 1.0956 1.0931 Frc consts -- 6.5452 6.5480 6.5778 IR Inten -- 18.7214 18.5984 5.5007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 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 -0.02 -0.01 0.01 -0.07 -0.04 5 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.02 0.00 -0.02 6 6 0.00 0.00 -0.00 -0.03 -0.05 0.01 0.01 0.01 -0.00 7 6 -0.00 0.00 0.00 0.01 -0.04 -0.03 -0.00 0.01 0.01 8 6 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 9 1 0.01 0.00 -0.01 -0.16 -0.00 0.19 0.02 -0.00 -0.03 10 1 0.00 -0.03 -0.02 -0.08 0.50 0.34 0.01 -0.08 -0.06 11 1 -0.02 -0.03 0.01 0.33 0.53 -0.14 -0.09 -0.14 0.03 12 1 -0.01 0.00 0.01 0.15 -0.00 -0.18 -0.22 -0.00 0.27 13 1 0.00 -0.01 -0.01 -0.04 0.24 0.16 -0.12 0.75 0.51 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.04 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.03 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 -0.10 0.11 0.00 -0.01 0.01 -0.00 -0.00 0.00 24 1 -0.36 0.04 0.42 -0.02 0.00 0.02 0.00 -0.00 -0.00 25 1 -0.46 0.53 0.01 -0.03 0.03 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.24 -0.28 -0.00 0.02 -0.02 0.00 -0.00 0.00 27 1 -0.10 0.01 0.13 -0.01 0.00 0.01 -0.01 0.00 0.01 28 8 0.00 -0.00 0.00 -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 82 83 84 A A A Frequencies -- 3203.3126 3794.9028 3824.1923 Red. masses -- 1.0924 1.0654 1.0665 Frc consts -- 6.6041 9.0402 9.1895 IR Inten -- 2.1672 53.2117 35.8871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 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 -0.00 -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 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.01 -0.03 15 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.90 0.16 0.41 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.05 -0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.03 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.05 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.01 -0.15 0.18 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.61 0.10 0.74 0.00 0.00 0.00 -0.00 0.00 0.00 28 8 0.00 -0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 -0.70 0.71 -0.05 -0.01 0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2376.630624 4194.855432 5292.815960 X 0.999931 -0.003920 -0.011070 Y 0.003817 0.999950 -0.009278 Z 0.011106 0.009235 0.999896 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03644 0.02065 0.01636 Rotational constants (GHZ): 0.75937 0.43023 0.34098 Zero-point vibrational energy 647360.5 (Joules/Mol) 154.72286 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.48 53.12 60.45 137.47 159.41 (Kelvin) 290.23 324.29 334.44 387.18 418.05 458.77 542.90 584.64 595.10 597.01 638.06 729.80 746.83 845.12 914.38 915.87 932.70 1020.83 1024.97 1030.70 1089.33 1130.58 1167.14 1229.26 1232.73 1238.40 1327.03 1343.41 1375.41 1411.55 1413.17 1438.54 1439.82 1468.70 1469.30 1488.49 1509.89 1513.40 1539.76 1592.93 1598.89 1701.09 1702.95 1719.45 1727.21 1734.33 1740.00 1777.52 1795.95 1868.13 1914.82 1928.49 1948.29 1961.82 1970.15 2027.07 2062.29 2140.15 2142.40 2203.21 2206.38 2334.71 2336.37 2363.16 2367.67 4285.73 4326.82 4528.21 4542.85 4547.94 4552.29 4562.98 4566.44 4580.38 4582.34 4598.00 4608.85 5460.02 5502.16 Zero-point correction= 0.246567 (Hartree/Particle) Thermal correction to Energy= 0.260367 Thermal correction to Enthalpy= 0.261312 Thermal correction to Gibbs Free Energy= 0.204585 Sum of electronic and zero-point Energies= -692.322045 Sum of electronic and thermal Energies= -692.308244 Sum of electronic and thermal Enthalpies= -692.307300 Sum of electronic and thermal Free Energies= -692.364026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.383 54.498 119.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.334 Vibrational 161.606 48.537 45.069 Vibration 1 0.593 1.984 5.957 Vibration 2 0.594 1.982 5.418 Vibration 3 0.595 1.980 5.162 Vibration 4 0.603 1.952 3.543 Vibration 5 0.607 1.941 3.255 Vibration 6 0.639 1.837 2.117 Vibration 7 0.650 1.802 1.915 Vibration 8 0.653 1.791 1.860 Vibration 9 0.673 1.730 1.602 Vibration 10 0.687 1.691 1.471 Vibration 11 0.705 1.638 1.316 Vibration 12 0.748 1.518 1.050 Vibration 13 0.771 1.456 0.940 Vibration 14 0.777 1.441 0.914 Vibration 15 0.778 1.438 0.909 Vibration 16 0.803 1.375 0.816 Vibration 17 0.862 1.234 0.640 Vibration 18 0.874 1.208 0.612 Vibration 19 0.945 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.789495D-94 -94.102650 -216.679360 Total V=0 0.204174D+20 19.310001 44.462921 Vib (Bot) 0.246572-108 -108.608056 -250.079290 Vib (Bot) 1 0.736005D+01 0.866881 1.996067 Vib (Bot) 2 0.560508D+01 0.748582 1.723673 Vib (Bot) 3 0.492366D+01 0.692288 1.594053 Vib (Bot) 4 0.214970D+01 0.332379 0.765330 Vib (Bot) 5 0.184828D+01 0.266767 0.614254 Vib (Bot) 6 0.987822D+00 -0.005321 -0.012253 Vib (Bot) 7 0.875599D+00 -0.057695 -0.132847 Vib (Bot) 8 0.846414D+00 -0.072417 -0.166747 Vib (Bot) 9 0.718499D+00 -0.143574 -0.330591 Vib (Bot) 10 0.657961D+00 -0.181800 -0.418610 Vib (Bot) 11 0.589939D+00 -0.229193 -0.527736 Vib (Bot) 12 0.480051D+00 -0.318713 -0.733863 Vib (Bot) 13 0.436588D+00 -0.359928 -0.828764 Vib (Bot) 14 0.426584D+00 -0.369995 -0.851946 Vib (Bot) 15 0.424793D+00 -0.371822 -0.856153 Vib (Bot) 16 0.388727D+00 -0.410355 -0.944878 Vib (Bot) 17 0.321927D+00 -0.492243 -1.133432 Vib (Bot) 18 0.311227D+00 -0.506923 -1.167233 Vib (Bot) 19 0.257503D+00 -0.589218 -1.356724 Vib (V=0) 0.637670D+05 4.804596 11.062991 Vib (V=0) 1 0.787702D+01 0.896362 2.063950 Vib (V=0) 2 0.612733D+01 0.787272 1.812760 Vib (V=0) 3 0.544899D+01 0.736316 1.695430 Vib (V=0) 4 0.270709D+01 0.432502 0.995873 Vib (V=0) 5 0.241471D+01 0.382866 0.881580 Vib (V=0) 6 0.160715D+01 0.206058 0.474465 Vib (V=0) 7 0.150830D+01 0.178488 0.410985 Vib (V=0) 8 0.148306D+01 0.171160 0.394111 Vib (V=0) 9 0.137535D+01 0.138414 0.318709 Vib (V=0) 10 0.132639D+01 0.122670 0.282457 Vib (V=0) 11 0.127332D+01 0.104939 0.241630 Vib (V=0) 12 0.119314D+01 0.076693 0.176592 Vib (V=0) 13 0.116378D+01 0.065872 0.151677 Vib (V=0) 14 0.115725D+01 0.063426 0.146044 Vib (V=0) 15 0.115609D+01 0.062990 0.145040 Vib (V=0) 16 0.113333D+01 0.054357 0.125161 Vib (V=0) 17 0.109467D+01 0.039285 0.090456 Vib (V=0) 18 0.108895D+01 0.037008 0.085214 Vib (V=0) 19 0.106241D+01 0.026293 0.060542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090377 18.628781 Rotational 0.260033D+07 6.415028 14.771149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004967 -0.000007743 0.000012070 2 6 -0.000004860 0.000009700 -0.000005688 3 6 0.000001162 0.000003297 0.000001481 4 6 -0.000003626 -0.000003032 -0.000002048 5 6 0.000003548 -0.000003460 0.000003503 6 6 -0.000001858 0.000006207 -0.000002410 7 6 -0.000004194 -0.000001015 -0.000001427 8 6 0.000005977 -0.000002376 0.000002892 9 1 -0.000000198 0.000000440 -0.000000113 10 1 0.000001511 0.000000486 -0.000000285 11 1 0.000000843 0.000000029 -0.000000768 12 1 -0.000000332 0.000000732 -0.000000578 13 1 -0.000000350 0.000000887 0.000001090 14 8 0.000007973 -0.000009659 -0.000000469 15 1 -0.000001188 0.000000031 -0.000001627 16 1 -0.000000986 -0.000002834 0.000001372 17 6 0.000008952 0.000002376 -0.000004432 18 6 -0.000004755 0.000001719 0.000002622 19 6 -0.000002741 -0.000008150 -0.000003219 20 6 0.000007274 0.000007579 0.000000270 21 6 -0.000006410 0.000004632 0.000002171 22 6 0.000000241 -0.000009505 -0.000000378 23 1 -0.000000117 0.000000630 -0.000000587 24 1 0.000001782 -0.000001072 -0.000000170 25 1 -0.000000410 -0.000000326 -0.000000781 26 1 0.000000508 0.000000593 0.000000635 27 1 -0.000001197 0.000000495 -0.000001159 28 8 0.000001599 0.000004815 -0.000002298 29 1 -0.000003350 0.000001629 0.000000008 30 1 0.000000169 0.000002895 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012070 RMS 0.000003814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011402 RMS 0.000001888 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 --- 0.00183 0.00231 0.00360 0.00415 0.00942 Eigenvalues --- 0.01553 0.01631 0.01685 0.01698 0.01718 Eigenvalues --- 0.01727 0.02046 0.02059 0.02314 0.02334 Eigenvalues --- 0.02442 0.02458 0.02644 0.02650 0.02824 Eigenvalues --- 0.02834 0.02877 0.02899 0.04867 0.05193 Eigenvalues --- 0.06336 0.06836 0.06885 0.07643 0.10895 Eigenvalues --- 0.10920 0.11415 0.11472 0.11877 0.11924 Eigenvalues --- 0.12357 0.12370 0.12740 0.12767 0.14850 Eigenvalues --- 0.16130 0.16377 0.17852 0.18986 0.19130 Eigenvalues --- 0.19320 0.19448 0.19610 0.19626 0.19924 Eigenvalues --- 0.20174 0.20697 0.21721 0.26793 0.27994 Eigenvalues --- 0.28007 0.29506 0.30340 0.30998 0.31607 Eigenvalues --- 0.35023 0.35228 0.35330 0.35411 0.35430 Eigenvalues --- 0.35504 0.35613 0.35689 0.35724 0.36250 Eigenvalues --- 0.36350 0.37307 0.40845 0.40859 0.41122 Eigenvalues --- 0.41424 0.45836 0.45958 0.46006 0.46077 Eigenvalues --- 0.50377 0.50484 0.52046 0.52637 Angle between quadratic step and forces= 65.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93204 -0.00000 0.00000 -0.00003 -0.00003 2.93201 R2 2.85371 0.00000 0.00000 0.00001 0.00001 2.85372 R3 2.68106 0.00001 0.00000 0.00003 0.00003 2.68109 R4 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 R5 2.86027 0.00000 0.00000 0.00001 0.00001 2.86028 R6 2.71556 -0.00001 0.00000 -0.00004 -0.00004 2.71552 R7 2.07132 0.00000 0.00000 0.00001 0.00001 2.07133 R8 2.64053 -0.00000 0.00000 -0.00001 -0.00001 2.64052 R9 2.63789 0.00000 0.00000 0.00001 0.00001 2.63790 R10 2.62779 0.00000 0.00000 0.00001 0.00001 2.62780 R11 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R12 2.62933 -0.00000 0.00000 -0.00002 -0.00002 2.62931 R13 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R14 2.62786 0.00000 0.00000 0.00001 0.00001 2.62787 R15 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R16 2.62758 -0.00000 0.00000 -0.00001 -0.00001 2.62757 R17 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R18 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04915 R19 1.82147 -0.00000 0.00000 -0.00000 -0.00000 1.82146 R20 2.63411 -0.00000 0.00000 -0.00002 -0.00002 2.63409 R21 2.63740 0.00000 0.00000 0.00002 0.00002 2.63742 R22 2.62891 0.00000 0.00000 0.00002 0.00002 2.62892 R23 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R24 2.62856 -0.00001 0.00000 -0.00002 -0.00002 2.62854 R25 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R26 2.62926 0.00000 0.00000 0.00002 0.00002 2.62928 R27 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R28 2.62758 -0.00001 0.00000 -0.00002 -0.00002 2.62756 R29 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R30 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R31 1.82536 0.00000 0.00000 0.00000 0.00000 1.82536 A1 1.97245 0.00000 0.00000 0.00003 0.00003 1.97248 A2 1.93375 -0.00000 0.00000 -0.00000 -0.00000 1.93375 A3 1.83611 -0.00000 0.00000 -0.00000 -0.00000 1.83610 A4 1.91833 0.00000 0.00000 -0.00000 -0.00000 1.91833 A5 1.89234 0.00000 0.00000 0.00001 0.00001 1.89235 A6 1.90799 -0.00000 0.00000 -0.00004 -0.00004 1.90796 A7 2.02125 0.00001 0.00000 0.00002 0.00002 2.02127 A8 1.81175 -0.00000 0.00000 -0.00001 -0.00001 1.81174 A9 1.86324 -0.00000 0.00000 -0.00000 -0.00000 1.86323 A10 1.96130 -0.00000 0.00000 -0.00001 -0.00001 1.96129 A11 1.89222 -0.00000 0.00000 -0.00001 -0.00001 1.89220 A12 1.90932 0.00000 0.00000 0.00001 0.00001 1.90933 A13 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A14 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A15 2.07037 -0.00000 0.00000 0.00000 0.00000 2.07037 A16 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A17 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A18 2.08898 -0.00000 0.00000 -0.00000 -0.00000 2.08898 A19 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A20 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A21 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A22 2.08722 0.00000 0.00000 0.00000 0.00000 2.08723 A23 2.09783 -0.00000 0.00000 0.00000 0.00000 2.09784 A24 2.09812 -0.00000 0.00000 -0.00001 -0.00001 2.09811 A25 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A26 2.09731 -0.00000 0.00000 -0.00001 -0.00001 2.09730 A27 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 A28 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A29 2.08547 -0.00000 0.00000 -0.00001 -0.00001 2.08546 A30 2.08767 0.00000 0.00000 0.00001 0.00001 2.08768 A31 1.89768 0.00000 0.00000 0.00003 0.00003 1.89771 A32 2.11963 0.00000 0.00000 0.00001 0.00001 2.11964 A33 2.08730 -0.00000 0.00000 -0.00001 -0.00001 2.08729 A34 2.07619 -0.00000 0.00000 0.00000 0.00000 2.07620 A35 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A36 2.08074 -0.00000 0.00000 0.00000 0.00000 2.08075 A37 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A38 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A39 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08776 A40 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A41 2.08686 0.00000 0.00000 0.00001 0.00001 2.08687 A42 2.09879 0.00000 0.00000 0.00001 0.00001 2.09880 A43 2.09750 -0.00000 0.00000 -0.00002 -0.00002 2.09748 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.09745 -0.00000 0.00000 -0.00002 -0.00002 2.09743 A46 2.09177 0.00000 0.00000 0.00002 0.00002 2.09178 A47 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A48 2.08941 -0.00000 0.00000 -0.00001 -0.00001 2.08940 A49 2.08616 0.00000 0.00000 0.00001 0.00001 2.08617 A50 1.85763 -0.00000 0.00000 -0.00001 -0.00001 1.85763 D1 1.01368 0.00000 0.00000 -0.00000 -0.00000 1.01368 D2 -3.11125 -0.00000 0.00000 -0.00000 -0.00000 -3.11126 D3 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09472 D4 -1.14804 -0.00000 0.00000 -0.00002 -0.00002 -1.14806 D5 1.01021 -0.00000 0.00000 -0.00002 -0.00002 1.01020 D6 3.02674 -0.00000 0.00000 -0.00001 -0.00001 3.02673 D7 3.07514 0.00000 0.00000 0.00003 0.00003 3.07517 D8 -1.04979 0.00000 0.00000 0.00003 0.00003 -1.04976 D9 0.96674 0.00000 0.00000 0.00003 0.00003 0.96677 D10 -1.73257 -0.00000 0.00000 -0.00002 -0.00002 -1.73259 D11 1.39681 -0.00000 0.00000 -0.00003 -0.00003 1.39679 D12 0.43760 0.00000 0.00000 -0.00001 -0.00001 0.43759 D13 -2.71620 0.00000 0.00000 -0.00001 -0.00001 -2.71622 D14 2.52226 -0.00000 0.00000 -0.00004 -0.00004 2.52222 D15 -0.63154 -0.00000 0.00000 -0.00005 -0.00005 -0.63158 D16 -0.88300 0.00000 0.00000 -0.00015 -0.00015 -0.88315 D17 -3.07541 -0.00000 0.00000 -0.00018 -0.00018 -3.07559 D18 1.13269 -0.00000 0.00000 -0.00017 -0.00017 1.13252 D19 1.35736 -0.00000 0.00000 -0.00000 -0.00000 1.35735 D20 -1.78879 -0.00000 0.00000 -0.00002 -0.00002 -1.78881 D21 -0.72063 0.00000 0.00000 -0.00000 -0.00000 -0.72064 D22 2.41641 0.00000 0.00000 -0.00002 -0.00002 2.41638 D23 -2.83311 0.00000 0.00000 -0.00000 -0.00000 -2.83311 D24 0.30393 0.00000 0.00000 -0.00002 -0.00002 0.30391 D25 -2.94927 -0.00000 0.00000 -0.00005 -0.00005 -2.94933 D26 -0.75239 0.00000 0.00000 -0.00004 -0.00004 -0.75243 D27 1.35024 -0.00000 0.00000 -0.00005 -0.00005 1.35019 D28 -3.14132 -0.00000 0.00000 -0.00002 -0.00002 -3.14134 D29 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D30 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D31 -3.13937 0.00000 0.00000 0.00002 0.00002 -3.13935 D32 3.13717 0.00000 0.00000 0.00002 0.00002 3.13719 D33 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D34 -0.00884 -0.00000 0.00000 -0.00000 -0.00000 -0.00884 D35 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13788 D36 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D37 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D38 -3.13756 -0.00000 0.00000 -0.00002 -0.00002 -3.13758 D39 0.00108 -0.00000 0.00000 -0.00002 -0.00002 0.00105 D40 -0.00379 -0.00000 0.00000 -0.00001 -0.00001 -0.00380 D41 -3.14082 -0.00000 0.00000 -0.00002 -0.00002 -3.14083 D42 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D43 0.00374 -0.00000 0.00000 -0.00001 -0.00001 0.00373 D44 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D45 -3.13649 0.00000 0.00000 0.00000 0.00000 -3.13649 D46 3.13680 0.00000 0.00000 0.00002 0.00002 3.13682 D47 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D48 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D49 -3.14011 0.00000 0.00000 0.00001 0.00001 -3.14010 D50 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D51 -0.00382 0.00000 0.00000 0.00001 0.00001 -0.00381 D52 3.12157 -0.00000 0.00000 -0.00002 -0.00002 3.12155 D53 -0.03037 -0.00000 0.00000 -0.00003 -0.00003 -0.03040 D54 -0.00790 -0.00000 0.00000 -0.00001 -0.00001 -0.00791 D55 3.12336 -0.00000 0.00000 -0.00002 -0.00002 3.12333 D56 -3.11527 0.00000 0.00000 0.00001 0.00001 -3.11526 D57 0.03873 0.00000 0.00000 0.00003 0.00003 0.03877 D58 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D59 -3.11476 0.00000 0.00000 0.00003 0.00003 -3.11474 D60 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D61 3.13722 0.00000 0.00000 0.00003 0.00003 3.13725 D62 -3.13425 0.00000 0.00000 0.00002 0.00002 -3.13423 D63 0.00609 0.00000 0.00000 0.00004 0.00004 0.00613 D64 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D65 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.14000 D66 -3.13257 -0.00000 0.00000 -0.00001 -0.00001 -3.13258 D67 -0.00033 -0.00000 0.00000 -0.00003 -0.00003 -0.00036 D68 -0.00130 -0.00000 0.00000 -0.00002 -0.00002 -0.00132 D69 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12735 D70 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D71 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D72 -0.00989 0.00000 0.00000 0.00001 0.00001 -0.00988 D73 3.11931 -0.00000 0.00000 -0.00001 -0.00001 3.11930 D74 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D75 -0.00938 -0.00000 0.00000 -0.00003 -0.00003 -0.00941 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.731480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5516 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4188 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5136 -DE/DX = 0.0 ! ! R6 R(2,14) 1.437 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3959 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3906 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3905 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9639 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3939 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3957 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0815 -DE/DX = 0.0 ! ! R24 R(19,20) 1.391 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0838 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3913 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3905 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0837 -DE/DX = 0.0 ! ! R30 R(22,23) 1.0854 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9659 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.0132 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.7958 -DE/DX = 0.0 ! ! A3 A(2,1,30) 105.2011 -DE/DX = 0.0 ! ! A4 A(17,1,28) 109.9124 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.4231 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.3199 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8092 -DE/DX = 0.0 ! ! A8 A(1,2,14) 103.8056 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.7556 -DE/DX = 0.0 ! ! A10 A(3,2,14) 112.3742 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.4161 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.3958 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.7015 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.6747 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.6233 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5706 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.7394 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.6898 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2935 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.6807 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0256 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.589 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.197 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.2135 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0258 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1668 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.8068 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.896 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.4886 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.6147 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.7291 -DE/DX = 0.0 ! ! A32 A(1,17,18) 121.4457 -DE/DX = 0.0 ! ! A33 A(1,17,22) 119.5936 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.9571 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.3372 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.2179 -DE/DX = 0.0 ! ! A37 A(19,18,27) 120.4423 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.4067 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.6202 -DE/DX = 0.0 ! ! A40 A(20,19,26) 119.9731 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.5684 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2518 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.1777 -DE/DX = 0.0 ! ! A44 A(20,21,22) 119.9715 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.175 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.8494 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.754 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.7142 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.528 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.4345 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 58.0795 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -178.2616 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) -62.7232 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -65.778 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) 57.8809 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 173.4193 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 176.1928 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) -60.1483 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) 55.3901 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -99.2691 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) 80.0315 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) 25.0724 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) -155.627 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) 144.5151 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) -36.1843 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -50.5922 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) -176.2082 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 64.8984 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 77.7708 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -102.4901 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -41.2893 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 138.4498 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -162.3253 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 17.4139 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -168.9808 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) -43.1087 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) 77.3633 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.9846 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -0.1307 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.2736 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -179.8725 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.7465 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) 0.0411 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.5063 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 179.7883 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.0848 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 179.9156 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -179.7692 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 0.0616 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.2174 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.9557 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.9524 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) 0.2141 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -0.0127 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.7075 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.7256 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.0307 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.3799 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.915 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) -179.9241 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.2191 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) 178.8525 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) -1.7398 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) -0.4524 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) 178.9552 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) -178.4919 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) 2.2191 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) 0.8262 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) -178.4628 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1788 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) 179.7494 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) -179.5791 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) 0.349 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 0.4449 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) 179.909 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) -179.483 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) -0.0189 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) -0.0743 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) 179.1844 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) -179.5388 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) -0.28 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) -0.5667 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) 178.7235 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) -179.8279 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) -0.5377 -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 0.870350D+00 0.221221D+01 0.737913D+01 x 0.383294D-01 0.974237D-01 0.324971D+00 y -0.255105D+00 -0.648411D+00 -0.216287D+01 z 0.831241D+00 0.211280D+01 0.704755D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.166016D+03 0.246010D+02 0.273723D+02 aniso 0.484041D+02 0.717274D+01 0.798075D+01 xx 0.173746D+03 0.257466D+02 0.286469D+02 yx 0.438478D+00 0.649758D-01 0.722953D-01 yy 0.181782D+03 0.269374D+02 0.299719D+02 zx 0.109118D+02 0.161697D+01 0.179912D+01 zy 0.152154D+02 0.225469D+01 0.250868D+01 zz 0.142519D+03 0.211192D+02 0.234983D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14187095 0.06749299 -0.15841105 6 -0.00715663 0.97942942 2.62421464 6 2.49635934 1.25774017 3.97924173 6 4.07331230 3.33534673 3.56796376 6 6.36481027 3.54584130 4.83683365 6 7.11763556 1.68317471 6.53302965 6 5.55960239 -0.38951411 6.95983054 6 3.26490827 -0.59185873 5.69586781 1 2.05861732 -2.21213910 6.04017665 1 6.12431375 -1.84600096 8.28371400 1 8.90321765 1.85086047 7.52117681 1 7.56794373 5.16756336 4.49517956 1 3.50936652 4.79104359 2.24771663 8 -1.36297742 3.32691456 2.46507646 1 -1.25113931 4.17701695 4.07211071 1 -1.15402997 -0.40933939 3.64713025 6 1.44676978 -2.45502308 -0.43737462 6 3.97303871 -2.62240341 -1.16434884 6 5.14464761 -4.96729137 -1.36429732 6 3.81166102 -7.17001940 -0.83468793 6 1.28647453 -7.01789906 -0.11822371 6 0.11344770 -4.67399497 0.06692009 1 -1.86762538 -4.57342546 0.58877228 1 0.22331337 -8.72368308 0.27451810 1 4.72817981 -8.99422603 -0.99466686 1 7.10768401 -5.07234940 -1.93883240 1 5.00476579 -0.90979063 -1.58826045 8 1.35495342 1.89811623 -1.69637214 1 0.52334230 3.48789718 -1.36027764 1 -1.83084945 -0.14345082 -0.76839797 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.870350D+00 0.221221D+01 0.737913D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.870350D+00 0.221221D+01 0.737913D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.166016D+03 0.246010D+02 0.273723D+02 aniso 0.484041D+02 0.717274D+01 0.798075D+01 xx 0.172723D+03 0.255949D+02 0.284782D+02 yx 0.345342D+01 0.511744D+00 0.569392D+00 yy 0.186984D+03 0.277082D+02 0.308295D+02 zx 0.118520D+02 0.175628D+01 0.195413D+01 zy 0.181977D+01 0.269662D+00 0.300039D+00 zz 0.138341D+03 0.205000D+02 0.228093D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\24-A pr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H14O2 R,S-hydrobenzoin\\0,1\C,0.0715445165,0.059212 3152,-0.072898476\C,0.0607946123,0.0884628268,1.4783558748\C,1.4168346 01,0.0278422928,2.1480090312\C,2.2481685477,1.1482535156,2.2256466435\ C,3.4898799431,1.0659458236,2.8461784059\C,3.9208838803,-0.136879463,3 .3969806606\C,3.0999308575,-1.2571442624,3.3275101635\C,1.8566726373,- 1.1714856101,2.7107970574\H,1.2213271432,-2.0488424062,2.6616087962\H, 3.4242305033,-2.1973833231,3.7575305328\H,4.8884500354,-0.1990712491,3 .8807857709\H,4.123623133,1.9436092088,2.8970055675\H,1.9243556065,2.0 875315619,1.7973237004\O,-0.6514700065,1.2960572394,1.7936309532\H,-0. 5519252837,1.4772759317,2.7350727801\H,-0.5265161719,-0.7768144698,1.8 066585075\C,0.7460678595,-1.1691605437,-0.6355510738\C,2.0640590728,-1 .1322585285,-1.0877978759\C,2.6705804019,-2.2834864511,-1.57985909\C,1 .970540328,-3.4847009963,-1.6227846274\C,0.6528231023,-3.5276894703,-1 .1782416967\C,0.0452037302,-2.3746679838,-0.6937823024\H,-0.9895821557 ,-2.4116509035,-0.3682721221\H,0.0939734643,-4.4553167102,-1.219549599 5\H,2.4449583395,-4.3795946278,-2.0079402795\H,3.6945877251,-2.2406660 197,-1.9322709925\H,2.6055884753,-0.1964516934,-1.0604514176\O,0.68339 78,1.2281516611,-0.5945135958\H,0.2571516539,1.9774240449,-0.158688675 9\H,-0.9862910296,0.0402104722,-0.3679302553\\Version=ES64L-G16RevC.01 \State=1-A\HF=-692.5686112\RMSD=6.531e-09\RMSF=3.814e-06\ZeroPoint=0.2 465666\Thermal=0.2603673\ETot=-692.3082439\HTot=-692.3072997\GTot=-692 .3640258\Dipole=0.0383294,-0.2551046,0.8312407\DipoleDeriv=0.2423145,0 .1057174,-0.0984804,0.0440631,0.7163702,-0.0426444,0.1240929,-0.166992 6,0.4420597,0.6129959,-0.2105707,0.0139395,-0.2434214,0.4988814,0.1185 852,-0.1397711,0.2817203,0.3191003,-0.0515016,0.0592679,0.1640178,0.01 69479,-0.0938188,-0.0715197,0.1044785,-0.0219463,-0.0171905,-0.0785516 ,-0.0263346,0.0207743,-0.022722,0.0091197,-0.0494332,0.0055437,-0.0832 238,-0.0884535,0.0050756,0.1084792,0.0123929,0.0837141,0.0631687,-0.00 36639,0.0411455,-0.0156113,-0.1159285,0.0467241,-0.0042973,0.0573495,0 .0077516,-0.0462202,-0.0374022,0.0734286,-0.0229205,-0.0924432,-0.0457 653,-0.0441754,0.0656286,-0.0325323,0.0671671,-0.0791395,0.0311597,-0. 0683241,-0.0793907,-0.0606542,0.0576688,-0.0119623,0.0481509,0.0108807 ,0.012635,0.0315641,0.0138431,-0.1193638,0.0015309,-0.0808183,-0.02428 88,-0.0699372,-0.021494,-0.0055426,-0.0272234,-0.0028736,0.1321946,0.0 533787,0.02916,-0.0501514,0.0404603,-0.0502904,0.080847,-0.0406815,0.0 635787,0.0858636,-0.0578876,-0.0019764,-0.099567,0.0037941,0.0725051,0 .0173535,-0.0900068,0.0161892,0.0784594,0.0092927,-0.0852893,-0.042142 6,-0.087304,-0.0415912,0.0005931,-0.0235602,0.0096102,0.1121968,0.0758 407,0.0403922,-0.0174897,0.0393916,-0.0142411,0.0608073,-0.0333902,0.0 741212,0.0928388,-0.773566,0.2622343,0.0418924,0.3074146,-0.7420721,-0 .1772682,0.1465889,-0.2650247,-0.5124644,0.3728231,-0.0295073,-0.02435 04,-0.018679,0.2382292,0.0194561,-0.0621617,0.0205963,0.1441596,-0.032 4568,-0.048254,-0.0037257,-0.0538885,-0.1302833,-0.0035973,-0.0041883, 0.0599013,0.0050654,-0.0485525,-0.0776382,-0.0810927,-0.0230273,0.0864 152,0.1732436,-0.0323604,0.0883966,-0.0159999,-0.0717639,0.0571068,0.0 196152,0.0500942,-0.027744,-0.0288336,0.0178668,-0.0414628,-0.1316394, 0.1004597,0.0216411,-0.0910139,-0.0086482,-0.0253495,0.0304362,-0.0787 363,0.0097845,-0.0926892,-0.0274844,-0.0423735,-0.0382677,-0.0436758,0 .0245932,0.0305278,-0.046034,0.0503772,-0.1152421,-0.0061584,0.0709854 ,-0.0246071,0.0786231,0.0708628,0.0309868,-0.022508,0.0223906,-0.12204 3,0.0615096,0.0204904,-0.0253129,0.0272132,-0.0921307,-0.0147125,-0.06 30319,-0.0064101,-0.1309717,-0.076901,0.010221,0.0723462,0.0189629,0.0 720555,-0.0059362,0.0716904,-0.0024663,0.1018189,0.0236402,-0.0814647, 0.0144736,-0.0789063,-0.0660622,-0.0335395,0.0163595,-0.0172098,0.1193 791,0.0419328,0.0621388,0.0500187,0.0554378,-0.0528499,-0.0740991,0.04 48964,-0.0638845,0.0971129,-0.0765372,0.0024008,0.0845883,-0.0125252,0 .0574625,-0.0165123,0.0633721,-0.0084647,0.098341,0.0498811,-0.0633967 ,-0.0081707,-0.0553499,0.0162715,-0.0045452,0.0105822,-0.0088953,0.139 5924,-0.3808266,-0.0820352,-0.0206138,-0.0344857,-0.8353181,0.157426,- 0.1059937,0.1818072,-0.6396843,0.2500906,-0.0077461,0.0685056,-0.01676 89,0.2652781,-0.0762508,0.0801996,-0.0871121,0.3591671,-0.1588833,-0.0 220263,-0.0243054,-0.0201477,-0.0297954,-0.0082574,-0.0933214,-0.00949 37,-0.0538455\Polar=173.7463594,0.4384783,181.7823855,10.9118432,15.21 53821,142.5193112\Quadrupole=1.4786599,2.7561498,-4.2348097,1.3740055, -0.6969903,2.8394441\PG=C01 [X(C14H14O2)]\NImag=0\\0.58298464,-0.01409 082,0.50401721,0.01129481,0.02686382,0.41097215,-0.07636289,-0.0039409 0,-0.00059296,0.48833832,-0.00204918,-0.06240459,-0.01481025,0.0762301 6,0.53343550,-0.02085780,0.01322035,-0.12598797,0.00640077,-0.04215352 ,0.43835537,0.00364772,0.00140664,-0.01519423,-0.16223477,-0.01081119, -0.03226040,0.53753968,-0.00256718,-0.00001987,0.00189756,-0.01057520, -0.09142673,0.00136712,0.05293724,0.63654005,-0.02973611,-0.00156503,- 0.01745690,-0.04771498,0.00588075,-0.09520513,0.16154281,-0.10139116,0 .28338376,-0.00120062,-0.00059828,0.00164639,-0.02256665,-0.02098987,- 0.00261016,-0.17529468,-0.06378841,-0.03620539,0.57265265,0.00092731,0 .00112901,0.00050488,-0.00535547,0.00937006,-0.00366908,-0.11474647,-0 .24196976,-0.00660117,0.02518214,0.67256302,-0.00020739,-0.00007485,0. 00038682,-0.00781711,-0.01523256,0.00257823,-0.02192674,0.01922510,-0. 08204551,0.20313035,-0.14235296,0.27552060,-0.00116559,-0.00060949,0.0 0001365,0.00253757,-0.00454438,-0.00205530,-0.03592979,-0.05979923,-0. 00287193,-0.27685439,0.03212822,-0.11244208,0.59025223,0.00047396,-0.0 0044606,0.00043803,-0.00294268,-0.00472156,0.00240629,-0.01880375,0.03 773674,-0.01921114,-0.02500145,-0.12648190,0.00741083,0.09204979,0.675 38517,0.00132073,0.00046173,-0.00015935,-0.00052341,-0.00009043,0.0058 5249,-0.01547223,-0.03711880,0.01054954,-0.09520885,0.03377383,-0.1188 4686,0.19156582,-0.11124173,0.25848570,-0.00045546,0.00001970,0.000614 66,-0.00001846,-0.00041858,-0.00029732,-0.00208878,-0.01006773,0.00591 716,-0.00469434,0.03130790,-0.01540445,-0.13786954,0.07354606,-0.05683 320,0.63051784,-0.00019401,-0.00032747,0.00034126,0.00009513,-0.002374 52,-0.00134787,-0.01045600,-0.06418080,0.01212169,0.07244735,0.0259797 7,0.02888212,0.01745376,-0.27323616,0.06833946,0.05070470,0.61994524,- 0.00050405,0.00004216,0.00026115,0.00032925,0.00034377,-0.00092771,0.0 0492396,0.01188605,-0.00727934,-0.02659701,0.00965416,-0.00790171,-0.0 4067433,0.09540014,-0.11041422,0.22356273,-0.11541997,0.27476721,-0.00 066743,0.00075778,-0.00075286,0.00242370,0.00147863,-0.00084033,-0.004 05231,0.07173227,-0.02603517,-0.05123027,-0.02406127,-0.01406978,0.051 93330,-0.03425541,0.03102116,-0.18778741,-0.07313834,-0.03906495,0.570 45762,0.00038398,0.00003250,-0.00011277,-0.00064087,-0.00371099,0.0037 2596,0.03041405,0.02560620,0.00965799,-0.02405158,-0.01339031,-0.00982 187,0.00665301,-0.05488108,0.02135863,-0.12939888,-0.25517889,-0.00668 268,0.03469252,0.68406398,0.00117110,-0.00002472,-0.00032046,0.0003704 5,0.00399428,0.00741938,-0.01526847,0.02844714,-0.00907279,-0.01413618 ,-0.00907764,-0.00994746,0.01874131,0.00212286,0.01662600,-0.02248851, 0.01997591,-0.08021668,0.19878677,-0.14284852,0.27133331,-0.00204774,- 0.00007378,0.00199167,-0.00979120,0.02331738,-0.01641610,-0.13380418,0 .01254806,-0.03648930,0.05112293,0.00614781,0.01832187,-0.03463217,0.0 2578277,-0.02107235,-0.03647882,-0.06109172,-0.00306079,-0.27632007,0. 03261404,-0.11149021,0.59901667,-0.00032353,-0.00012006,-0.00231561,0. 00850279,0.00196425,0.00586942,0.06805182,-0.25996214,0.09025053,-0.03 357502,-0.05418977,0.00279835,0.02545135,-0.02043313,0.01590396,-0.019 22923,0.03838987,-0.01813947,-0.02472000,-0.12668703,0.00671547,0.0931 3986,0.66020496,0.00011358,-0.00068785,-0.00013097,-0.00913126,0.01286 922,-0.00460788,-0.05192509,0.06464633,-0.10840497,0.02863612,0.020452 15,0.01597911,-0.01967419,0.01575304,-0.02051770,-0.01531342,-0.036844 93,0.01131181,-0.09562386,0.03372003,-0.11897459,0.19408306,-0.1087173 3,0.26052986,0.00035774,-0.00010191,-0.00015058,0.00043785,0.00224725, 0.00142189,0.00793729,0.00722588,0.00008598,0.00140903,0.00155850,-0.0 0288455,-0.00056065,0.00087026,-0.00007247,-0.00288017,0.00094616,-0.0 0520202,-0.01215072,-0.02474215,-0.00056621,-0.14851036,-0.13034586,-0 .01493892,0.15456523,0.00010602,-0.00001393,0.00031815,-0.00231088,-0. 00040903,-0.00185832,-0.01714101,-0.01831567,-0.00190068,0.00233187,-0 .00304069,0.00384705,0.00092157,0.00000054,0.00020203,0.00026427,0.002 04757,0.00157835,0.00256644,0.00531876,0.00049926,-0.13047945,-0.23643 096,-0.00399779,0.14259390,0.24974600,-0.00066446,0.00057292,0.0000285 7,0.00113556,-0.00020614,-0.00338657,0.00795420,0.00992047,0.00451546, -0.00332765,0.00327909,0.00380973,0.00002170,0.00002362,-0.00083064,-0 .00474147,0.00210856,0.00430480,-0.00816576,-0.01210270,0.00278922,-0. 01529556,-0.00472921,-0.04211058,0.02037219,0.00289046,0.03385229,-0.0 0014567,-0.00003468,0.00006914,0.00048671,0.00104743,-0.00023328,-0.00 339014,-0.00132070,-0.00474845,-0.00112851,-0.00059396,0.00008705,-0.0 0053007,-0.00396018,-0.00255379,0.00996202,-0.01698206,0.00821153,-0.0 8066940,0.06845123,-0.04110554,-0.00404630,0.02608077,-0.01116327,0.00 019166,0.00016485,0.00193265,0.07949035,0.00005620,-0.00002077,-0.0000 5883,-0.00030605,0.00001591,-0.00005053,-0.00061508,0.00225934,0.00108 496,-0.00053635,0.00024801,-0.00057569,-0.00472810,-0.00200267,0.00038 558,0.00992530,-0.01752761,0.01083203,0.06855840,-0.26474082,0.0995863 8,-0.00082474,0.00196563,-0.00010090,0.00081859,0.00050100,-0.00091272 ,-0.07336661,0.27965862,-0.00013598,0.00003188,0.00011375,0.00031145,0 .00047860,0.00006437,-0.00489898,0.00073706,0.00463600,0.00019382,-0.0 0061265,-0.00064384,-0.00239941,0.00082283,0.00575567,0.00029669,-0.00 226864,0.00394530,-0.04108421,0.09958333,-0.08495521,-0.00318534,0.012 81502,-0.00220819,0.00180968,-0.00120149,-0.00277797,0.04737184,-0.109 46111,0.07978254,0.00011383,0.00002011,0.00002814,0.00001428,0.0000649 3,0.00052742,0.00024703,-0.00015828,0.00056634,0.00250835,0.00127255,- 0.00255684,-0.00493327,-0.00119182,-0.00353813,-0.27427535,0.01147998, -0.11781090,-0.01250719,0.00331036,-0.00848519,0.00086873,-0.00424115, -0.00186241,-0.00071024,0.00020144,-0.00045181,0.00005488,0.00029639,0 .00181307,0.28915142,-0.00009387,-0.00007438,0.00005388,0.00003023,-0. 00009747,-0.00036950,-0.00014154,-0.00136523,0.00009112,0.00045248,-0. 00407882,0.00340529,0.02577007,0.00330673,0.01235767,0.01149426,-0.059 76392,0.01228840,-0.02361350,0.00625384,-0.01230480,-0.00347271,-0.003 38749,0.00143185,-0.00117867,0.00012104,-0.00050917,0.00104804,0.00068 656,-0.00083045,-0.01168981,0.05737171,-0.00017328,0.00004842,0.000082 25,0.00007289,-0.00019128,-0.00098026,0.00088138,0.00003671,-0.0005245 3,-0.00257087,0.00377358,0.00480484,-0.01106223,-0.00088620,-0.0020181 8,-0.11794387,0.01239512,-0.09652114,-0.00063148,0.00076137,0.00255658 ,-0.00203947,0.00108240,0.00600326,-0.00000128,0.00014418,0.00012732,0 .00159709,-0.00119361,-0.00278398,0.13045874,-0.01491985,0.09213180,-0 .00014416,-0.00010980,0.00020415,0.00015865,-0.00160005,0.00027164,-0. 00294123,0.00091502,-0.00530118,-0.01228436,-0.02437440,-0.00034488,-0 .14935895,-0.13176052,-0.01601613,0.00960395,0.00921082,0.00046644,0.0 0150641,0.00153349,-0.00307304,-0.00054889,0.00095599,-0.00013785,-0.0 0018310,0.00002188,0.00043005,0.00031705,0.00050992,-0.00009711,-0.000 02253,-0.00000102,0.00181087,0.15413915,-0.00003818,0.00000718,0.00005 502,0.00022771,0.00011478,0.00015057,0.00029227,0.00204001,0.00171497, 0.00243355,0.00518979,0.00063293,-0.13172961,-0.23802809,-0.00514641,- 0.01794407,-0.01752738,-0.00266408,0.00231298,-0.00288079,0.00400344,0 .00094129,0.00006801,0.00017314,0.00003457,-0.00007840,-0.00027516,-0. 00090630,-0.00093396,-0.00010730,0.00076509,0.00072504,-0.00094990,0.1 4344606,0.25080506,-0.00006896,-0.00006831,0.00010776,-0.00036940,-0.0 0053305,0.00019073,-0.00478219,0.00186930,0.00446842,-0.00837665,-0.01 209253,0.00275452,-0.01595789,-0.00502044,-0.04260690,0.00820000,0.010 14175,0.00417067,-0.00323531,0.00362713,0.00446840,-0.00013423,0.00021 755,-0.00095073,0.00044262,-0.00027969,-0.00080972,0.00031576,0.000550 48,0.00018166,0.00161650,-0.00130329,-0.00270620,0.02029866,0.00383890 ,0.03385379,0.00002275,-0.00013275,-0.00019304,0.00014476,-0.00024412, 0.00158706,0.01020242,-0.01552854,0.00780648,-0.08011697,0.06880273,-0 .04028090,-0.00398628,0.02598387,-0.01140021,-0.00334796,-0.00132714,- 0.00476256,-0.00099165,-0.00056457,0.00013314,-0.00080330,-0.00392268, -0.00260788,0.00033435,-0.00099296,0.00026941,-0.00013423,0.00018807,0 .00044171,-0.00034037,0.00121481,-0.00052392,0.00020596,0.00019691,0.0 0203139,0.08020384,-0.00096738,-0.00107490,0.00032061,0.00201422,-0.00 123460,-0.00075872,0.00896821,-0.01825343,0.01085732,0.06857956,-0.267 94517,0.09997061,-0.00100902,0.00242128,-0.00015748,-0.00066062,0.0021 5712,0.00124366,-0.00049561,0.00026496,-0.00056613,-0.00462179,-0.0020 1925,0.00025017,0.00046894,-0.00094188,0.00060051,0.00019967,-0.000098 71,-0.00020411,-0.00017067,-0.00001870,-0.00003063,0.00083172,0.000510 94,-0.00096613,-0.07434797,0.28291988,-0.00121183,-0.00092544,0.000339 48,0.00039699,0.00021163,-0.00288072,0.00127368,-0.00170698,0.00469798 ,-0.04059059,0.10116217,-0.08514611,-0.00335369,0.01246437,-0.00187381 ,-0.00476003,0.00086474,0.00476093,0.00010928,-0.00050980,-0.00066463, -0.00228824,0.00073351,0.00520074,-0.00019174,-0.00014664,0.00024373,0 .00042812,-0.00021495,-0.00085386,-0.00016950,0.00058502,-0.00007601,0 .00181906,-0.00123270,-0.00283239,0.04815491,-0.11117672,0.08080117,-0 .00266972,0.00594343,0.00767690,-0.08933170,0.04253629,-0.01114633,-0. 02279214,0.03919736,0.00528579,0.00051554,0.00009204,0.00025371,0.0011 9440,0.00088181,-0.00009038,-0.00052494,0.00096316,-0.00037593,-0.0003 9722,0.00081979,-0.00235154,-0.00514805,-0.00335289,0.00034764,0.00001 670,0.00052945,0.00051327,-0.00047926,0.00006647,-0.00051858,-0.000169 66,0.00008561,-0.00000638,-0.00013277,-0.00011998,0.00012241,-0.000184 34,0.00088616,-0.00022226,0.12949571,0.00894306,-0.01673562,-0.0099586 0,0.05308906,-0.15840327,-0.00015749,0.01463101,-0.01328968,-0.0027094 6,-0.00341740,-0.00249489,0.00202505,0.00054883,0.00116361,0.00104228, 0.00024318,0.00034236,-0.00021296,-0.00061708,0.00013982,0.00089468,0. 00307375,0.00110940,-0.00047606,-0.00012241,0.00064912,-0.00085146,0.0 0024353,-0.00002460,0.00026298,0.00014002,0.00014265,-0.00020123,0.000 31990,0.00001640,-0.00000515,0.00083362,0.00180759,-0.00128939,-0.1024 2216,0.26154578,0.02389312,-0.03940282,-0.02414353,0.01364613,-0.03297 814,-0.08758131,-0.00652526,0.01183215,0.00465238,-0.00110809,0.000301 13,0.00100192,0.00104276,-0.00008010,0.00047172,0.00004608,0.00112576, -0.00035505,-0.00110197,-0.00044036,-0.00105669,-0.00084110,-0.0011346 3,0.00028178,-0.00021791,-0.00007016,0.00012265,-0.00009206,0.00002165 ,-0.00012506,-0.00003875,0.00002439,0.00001233,0.00006412,-0.00004995, 0.00001333,-0.00029673,0.00007470,-0.00048384,0.04985821,0.12465435,0. 60052078,-0.00260470,0.00356063,0.00166150,-0.00068468,0.00592516,0.02 230605,0.00130502,0.00002739,0.00142476,0.00016043,-0.00030680,-0.0004 5067,-0.00078868,-0.00002650,-0.00069144,-0.00001554,-0.00075479,0.000 29059,0.00075004,0.00011468,0.00042800,-0.00038642,0.00102214,-0.00056 549,-0.00004566,-0.00023132,0.00004054,0.00007748,-0.00005606,0.000036 06,0.00004564,-0.00006112,0.00006000,0.00003713,0.00005962,0.00003253, -0.00065118,-0.00034248,0.00070798,-0.02118976,0.00308539,-0.07598569, 0.02300782,0.00259314,-0.00638519,0.00016690,-0.00210549,-0.01002871,- 0.03727198,-0.00007933,0.00163047,0.00078774,0.00031745,0.00090268,-0. 00040338,0.00004305,-0.00015923,-0.00012135,-0.00014689,0.00008257,-0. 00007674,-0.00005054,-0.00023281,-0.00008294,-0.00021052,-0.00038522,0 .00039569,-0.00002233,-0.00014180,0.00001380,-0.00002197,0.00000429,-0 .00005320,-0.00002696,-0.00002229,0.00002996,-0.00006851,-0.00002315,- 0.00001550,-0.00036634,-0.00019742,0.00047493,0.01260669,-0.04438840,- 0.06029651,-0.01236274,0.05791881,0.00161311,-0.00216560,-0.00036758,- 0.00275757,0.00158305,-0.00811272,-0.00015765,0.00205642,0.00183344,-0 .00019972,-0.00039484,-0.00001895,0.00019536,-0.00000135,-0.00006032,- 0.00011893,0.00019773,-0.00010309,-0.00007192,0.00005421,-0.00044868,- 0.00037122,-0.00006086,-0.00000193,-0.00001785,0.00007717,0.00019066,- 0.00005113,0.00001841,-0.00007240,-0.00005017,0.00003521,0.00001756,-0 .00006434,-0.00002094,0.00002840,0.00039926,0.00023081,-0.00001015,-0. 04791217,-0.10025238,-0.49454871,0.05074633,0.09807697,0.50029574,-0.0 0142066,-0.00184270,-0.00138993,-0.12829295,-0.10659739,0.04411180,-0. 01817456,-0.02293099,0.00717587,-0.00412126,0.00213808,-0.00253948,0.0 0015384,-0.00169451,-0.00015695,0.00013036,0.00037433,0.00006591,-0.00 013717,0.00035738,-0.00035371,0.00085903,-0.00237520,0.00036069,0.0000 1313,0.00133433,-0.00012216,-0.00004633,0.00001483,-0.00001291,0.00000 315,0.00011063,0.00002112,-0.00041517,0.00002043,-0.00020269,0.0001056 1,0.00002570,0.00030309,0.00986272,0.02226962,-0.00494372,0.00033186,- 0.00038367,-0.00067128,0.13914799,-0.00185290,0.00024195,0.00218288,-0 .10850145,-0.18657469,0.05818006,-0.00246717,0.00055944,0.00136661,0.0 0006481,0.00060434,0.00048374,0.00032957,-0.00004739,0.00014102,0.0001 5216,0.00037843,-0.00007389,-0.00021812,-0.00004592,-0.00087887,0.0025 2838,0.00029668,0.00056745,-0.00028121,0.00074001,0.00038680,-0.000039 69,0.00001077,0.00000850,-0.00004115,0.00007770,0.00010265,-0.00000718 ,0.00000715,-0.00000149,0.00021265,0.00004847,-0.00011257,-0.00029712, -0.03694942,0.00199808,-0.00021020,-0.00062540,0.00124253,0.10894863,0 .21941823,0.01889390,0.02404271,-0.00945392,0.04374858,0.06101834,-0.0 7563536,-0.01323903,-0.01097968,0.00407452,-0.00193666,0.00154866,-0.0 0042664,-0.00044140,-0.00046134,-0.00044036,-0.00019072,-0.00028648,0. 00016031,0.00033590,-0.00011525,0.00014141,-0.00040778,-0.00117398,0.0 0011920,0.00021092,0.00023946,0.00008046,0.00003344,0.00001204,-0.0000 0650,0.00000685,0.00000786,-0.00001735,-0.00014468,-0.00004335,-0.0002 0898,0.00009819,-0.00007632,0.00004980,-0.00295684,-0.01137930,0.00548 895,-0.00076118,-0.00070023,0.00050981,-0.04258961,-0.06361605,0.08226 171,-0.11888459,0.04200730,0.02447581,-0.00051965,0.00068954,0.0047133 6,0.00030854,-0.00056929,-0.00073724,0.00035499,0.00009345,-0.00005357 ,-0.00024584,0.00019670,-0.00009830,-0.00025803,-0.00022866,0.00000940 ,0.00015074,0.00014334,0.00010911,-0.00009373,-0.00033265,-0.00048317, 0.00003044,0.00005981,0.00006288,-0.00001925,0.00002077,-0.00005184,-0 .00001381,0.00000252,-0.00001813,-0.00003507,-0.00000842,-0.00000153,0 .00008431,0.00004443,0.00002692,0.00107341,-0.00031215,-0.00037234,0.0 0065740,0.00006474,0.00010400,0.00004632,0.00052110,-0.00084179,0.6117 8332,0.03509515,-0.14846321,-0.02591494,0.00169205,-0.00196512,-0.0157 4791,-0.00036097,0.00012762,0.00016084,0.00023439,-0.00019459,0.000208 92,0.00009323,-0.00009846,-0.00006203,0.00029168,0.00005198,0.00010088 ,-0.00005667,-0.00018366,-0.00013382,0.00049163,0.00050946,0.00015708, -0.00014538,-0.00009037,0.00019600,0.00006082,-0.00002522,0.00007310,0 .00000200,-0.00000516,0.00003896,0.00007587,0.00002953,0.00003829,-0.0 0010440,-0.00000619,0.00011110,-0.00010478,0.00220378,0.00310261,-0.00 038309,0.00054446,0.00047673,-0.00033626,0.00008262,0.00081428,0.05248 891,0.61405492,0.02538389,-0.04078600,-0.09131405,0.01543759,-0.024203 59,-0.00951466,-0.00055474,-0.00047535,-0.00046063,0.00035840,0.000201 28,0.00003770,-0.00009987,-0.00003049,-0.00010113,0.00007291,-0.000077 26,0.00013775,0.00025177,-0.00005659,-0.00017061,-0.00004457,-0.000119 35,-0.00089101,-0.00022283,-0.00012418,-0.00001387,0.00000757,-0.00000 697,0.00003365,-0.00001089,-0.00000485,0.00002677,0.00001751,0.0000075 0,-0.00000027,-0.00003588,-0.00002093,-0.00005829,0.00029115,-0.001958 31,-0.00703902,0.00102283,-0.00140230,-0.00034417,0.00007496,0.0000004 1,0.00085889,-0.14482620,0.09223464,0.25184123,-0.01147731,0.01047664, 0.00670478,-0.00036583,-0.00020045,-0.00228257,0.00014286,-0.00011904, -0.00012243,0.00007685,0.00014162,0.00009656,-0.00023177,0.00002582,-0 .00003506,-0.00002141,-0.00008895,0.00002802,0.00019568,-0.00009461,-0 .00001439,-0.00006870,0.00020217,-0.00028815,-0.00011185,-0.00019432,0 .00008573,-0.00000447,-0.00000103,0.00001725,-0.00000699,-0.00001312,0 .00001268,-0.00000288,-0.00001275,-0.00002907,0.00002846,-0.00009507,- 0.00005822,0.00002941,-0.00041694,0.00010076,-0.00007047,-0.00013340,0 .00003249,-0.00014223,-0.00036040,0.00062355,-0.28356155,0.01560038,0. 08217230,0.61127346,0.02784516,0.00462128,-0.00937256,0.00117023,-0.00 112942,0.00241575,0.00040738,-0.00000755,-0.00013620,-0.00000203,0.000 03628,0.00005980,-0.00023863,0.00004425,0.00001264,-0.00012702,-0.0000 4641,-0.00002938,0.00020426,0.00004706,-0.00000574,-0.00023838,-0.0001 6246,-0.00018584,-0.00002499,0.00000659,0.00007141,-0.00002580,-0.0000 0218,0.00001330,-0.00000610,-0.00000393,-0.00001508,-0.00002691,-0.000 03900,-0.00005771,0.00010388,-0.00003674,-0.00006412,0.00001942,-0.000 63320,-0.00157090,0.00016904,-0.00015149,-0.00018847,0.00004340,0.0001 1904,-0.00021536,-0.04158216,-0.12740590,-0.00093579,0.07043816,0.7010 4409,0.01268382,-0.00089976,-0.00101159,-0.00022899,0.00000337,0.00057 543,0.00039093,-0.00022716,-0.00058795,0.00007538,0.00006993,-0.000234 55,0.00011565,-0.00000995,0.00006780,0.00003511,0.00003555,0.00001877, 0.00012861,0.00000762,-0.00005061,-0.00012932,-0.00036289,-0.00029254, -0.00001286,0.00007434,0.00006772,-0.00002146,0.00000819,0.00000978,-0 .00001563,0.00000838,-0.00000036,-0.00001379,-0.00000926,0.00000245,-0 .00000718,0.00003013,0.00004689,0.00013585,-0.00033975,-0.00037506,-0. 00000618,-0.00005623,-0.00005285,0.00013706,-0.00000433,-0.00012907,0. 06890013,-0.02078347,-0.09546940,-0.15175040,0.11086088,0.21831435,-0. 00380716,-0.00344869,0.00316308,-0.00073882,0.00020617,-0.00033094,-0. 00007475,0.00009365,-0.00010106,0.00008044,0.00002191,-0.00003704,0.00 007308,0.00000146,0.00001916,0.00005997,0.00001727,0.00003643,0.000096 31,-0.00000021,-0.00001801,0.00001776,-0.00017972,-0.00004592,-0.00007 133,0.00003036,0.00003084,0.00000431,0.00000711,0.00002829,-0.00001588 ,0.00000278,-0.00001564,0.00000100,-0.00001416,0.00000442,-0.00003028, 0.00002757,0.00004857,0.00015223,0.00023541,0.00035705,-0.00006335,0.0 0009527,0.00006571,0.00006463,0.00008077,-0.00012611,-0.02047284,0.028 17359,0.01674289,-0.16088583,0.09594902,0.05722803,0.67105847,-0.00117 025,0.00099778,-0.00139691,0.00009819,-0.00062848,-0.00055372,-0.00007 695,0.00002653,0.00005743,-0.00018195,-0.00011736,-0.00002454,0.000083 51,-0.00005783,0.00000613,0.00000455,0.00005598,-0.00002200,-0.0002091 0,-0.00000428,0.00004821,0.00005770,0.00031277,0.00001132,0.00001157,- 0.00008047,-0.00003565,0.00001402,-0.00000132,-0.00000407,0.00000455,- 0.00000029,0.00000398,0.00000604,0.00000900,0.00001055,-0.00000799,0.0 0001841,0.00000574,-0.00019116,-0.00012207,-0.00013413,-0.00001446,-0. 00012468,-0.00002236,-0.00012605,-0.00013909,0.00047074,0.07102247,0.0 3726122,-0.01635959,0.03537628,-0.26355489,-0.06181503,0.04189604,0.62 982279,0.00425832,0.00007864,0.00594626,-0.00055936,0.00096075,-0.0003 4260,-0.00004519,-0.00000216,-0.00017012,0.00001848,0.00001206,0.00001 443,-0.00002218,0.00002247,-0.00000660,0.00002454,-0.00001809,-0.00001 264,0.00004101,-0.00000646,0.00001219,-0.00000750,-0.00002691,-0.00005 506,0.00003001,-0.00001284,-0.00001798,-0.00000234,-0.00000882,0.00002 981,0.00000402,0.00000286,0.00001812,-0.00000393,0.00000363,0.00000568 ,-0.00000187,-0.00001668,-0.00001471,-0.00009946,0.00009982,0.00055880 ,-0.00014991,0.00007241,0.00003002,-0.00004155,-0.00008105,0.00012042, 0.02650052,-0.00283550,-0.00362617,0.04266856,-0.08214678,-0.09818816, -0.17908404,0.10404832,0.22405703,-0.00267953,-0.00000621,0.00138155,0 .00021979,0.00026413,-0.00017572,-0.00015394,-0.00002235,0.00002408,0. 00016090,0.00001040,0.00002009,-0.00001851,0.00002269,-0.00001738,0.00 002242,-0.00002720,0.00001570,0.00005910,0.00001087,-0.00004074,0.0001 2145,-0.00013073,0.00009737,-0.00004855,0.00012045,0.00003434,0.000014 98,-0.00000078,0.00002324,0.00000079,0.00000265,0.00000838,0.00000472, 0.00000199,0.00000707,-0.00001444,-0.00000642,0.00001489,0.00020985,0. 00019394,0.00016750,0.00000894,0.00009536,-0.00000198,0.00011168,0.000 12360,-0.00041457,-0.04918692,-0.03120410,0.00663877,0.05956424,-0.021 74675,-0.02296154,-0.17362748,-0.06118342,0.02461076,0.61468740,-0.000 82596,0.00014891,0.00054251,-0.00000430,-0.00028067,0.00060326,0.00024 878,-0.00010735,0.00009582,0.00007603,0.00007343,-0.00004347,-0.000014 02,0.00003440,0.00000025,-0.00009417,-0.00004035,-0.00000663,-0.000000 40,0.00008103,-0.00001144,-0.00011829,-0.00015422,0.00009044,0.0000498 5,0.00001426,-0.00004752,-0.00002333,0.00001534,-0.00005340,-0.0000037 1,0.00000253,-0.00001977,-0.00001220,-0.00000328,-0.00000960,0.0000199 6,0.00004123,0.00002290,0.00009552,-0.00008605,-0.00041225,0.00011721, 0.00000758,0.00002074,0.00007888,0.00008664,-0.00018350,-0.02965303,-0 .01791465,0.00754709,0.02130741,-0.05533966,-0.02264624,-0.11997628,-0 .27454480,-0.00838362,0.00592125,0.68472401,0.00031087,0.00023007,-0.0 0144909,0.00001867,-0.00037135,0.00037544,0.00003613,0.00004408,0.0000 3794,-0.00004132,-0.00003101,-0.00000382,0.00000044,0.00000922,-0.0000 0102,-0.00000309,0.00000431,-0.00001024,-0.00002545,0.00002547,-0.0000 0975,-0.00005027,-0.00000836,-0.00000418,0.00000876,0.00001369,-0.0000 0450,-0.00000184,-0.00000050,0.00001472,0.00000096,0.00000526,0.000000 50,-0.00000364,-0.00000387,-0.00000064,0.00001195,0.00000495,0.0000035 9,-0.00002436,-0.00007808,-0.00024665,0.00003353,-0.00004845,-0.000006 81,0.00001305,0.00002004,0.00005711,0.00773716,0.00778674,-0.00710622, -0.01312296,-0.00770890,0.01036211,0.00995615,-0.02929005,-0.07429119, -0.16638115,0.13165486,0.22352721,-0.00043527,-0.00316698,0.00064157,- 0.00028462,0.00016381,0.00021719,-0.00002187,0.00008594,-0.00005486,-0 .00013134,-0.00007198,0.00000286,0.00004977,-0.00002493,0.00001448,0.0 0000497,0.00003614,-0.00000305,-0.00007408,-0.00008062,0.00005785,0.00 004964,0.00028605,-0.00015300,-0.00000444,-0.00011422,0.00002734,0.000 00753,-0.00000203,-0.00001601,-0.00000061,-0.00000645,0.00000124,0.000 00680,0.00000282,0.00000134,-0.00000434,-0.00000432,-0.00000406,-0.000 20047,0.00008239,0.00018613,-0.00011119,-0.00005022,-0.00000550,-0.000 11391,-0.00005947,0.00019845,0.05885528,0.02093209,-0.01289993,-0.0446 9428,0.02543374,0.01916889,-0.02899566,-0.07180270,-0.00472716,-0.2998 1437,0.01883642,0.08669185,0.62431461,-0.00625729,-0.00065117,0.001142 15,0.00027730,-0.00035397,0.00011878,0.00001343,-0.00001512,-0.0000335 6,0.00018373,0.00005236,-0.00001737,0.00002017,0.00007687,-0.00001290, 0.00001791,-0.00002744,0.00001483,0.00004929,0.00011721,-0.00002225,-0 .00010043,-0.00038616,0.00017137,0.00006275,0.00014036,-0.00015816,-0. 00001086,-0.00000152,-0.00001413,0.00001298,0.00001353,0.00000221,0.00 000608,0.00001173,0.00001233,-0.00000007,0.00004199,0.00002875,0.00022 630,0.00026828,-0.00016896,0.00004292,0.00001257,-0.00005268,0.0002151 1,0.00018790,-0.00057264,-0.02287201,-0.05583592,-0.00752840,0.0254041 7,-0.01508113,-0.01047885,-0.02818646,0.02856393,0.01504555,-0.0398883 1,-0.12662086,-0.00218439,0.07311427,0.68639534,-0.00051835,0.00071917 ,0.00753418,-0.00005548,0.00080336,-0.00032014,-0.00016158,-0.00007309 ,0.00003569,0.00005975,0.00000919,0.00000487,-0.00000391,-0.00000618,0 .00000582,0.00001593,-0.00000271,0.00000062,-0.00001221,0.00000508,-0. 00001574,0.00010010,-0.00000829,0.00008254,-0.00003212,0.00004448,-0.0 0000104,0.00001291,0.00000226,0.00001690,-0.00000150,0.00000187,-0.000 00327,0.00000004,-0.00000510,-0.00000410,-0.00000339,0.00000084,0.0000 1285,0.00002384,0.00005202,0.00032709,-0.00005118,0.00010148,0.0000223 8,-0.00002523,-0.00007713,-0.00002387,-0.02294831,-0.02373470,0.008912 57,0.01910267,-0.01057774,-0.01551112,0.00590970,0.02966307,0.01363381 ,0.07169547,-0.02239781,-0.09395413,-0.14908723,0.11082651,0.21183101, 0.01260242,0.00878482,-0.00128213,0.00013742,0.00175345,-0.00008864,-0 .00024369,-0.00018057,0.00017914,-0.00011038,0.00001524,-0.00004993,0. 00003768,-0.00004377,-0.00001304,0.00006573,0.00000442,-0.00001553,-0. 00004716,-0.00000789,-0.00002441,0.00001712,-0.00000332,0.00011667,0.0 0009283,0.00003626,-0.00009368,0.00000595,-0.00001268,0.00001051,0.000 01300,0.00000261,0.00001924,0.00000236,0.00001735,0.00001383,-0.000037 64,-0.00002939,-0.00003551,-0.00024245,-0.00002789,0.00077888,-0.00000 884,0.00017176,0.00005951,-0.00009913,-0.00009827,0.00051000,-0.170689 69,-0.11364482,0.00721702,-0.02854872,-0.02859922,0.00590470,-0.001561 32,-0.00147038,-0.00196397,-0.02070177,0.02756332,0.01664879,-0.160516 37,0.09738524,0.05706513,0.66835526,-0.00696552,-0.02691706,-0.0060472 6,-0.00067016,-0.00062966,0.00117624,0.00027798,0.00015211,0.00022114, -0.00048763,-0.00025369,-0.00005814,0.00018224,-0.00007689,0.00009367, 0.00002079,0.00015750,-0.00007192,-0.00022508,0.00001675,0.00006079,-0 .00009449,0.00018424,0.00005806,0.00008950,0.00004237,-0.00010567,-0.0 0000810,-0.00000047,-0.00000529,0.00000895,0.00000421,-0.00001223,-0.0 0000585,-0.00000196,-0.00000284,0.00004034,0.00002741,-0.00000850,-0.0 0026040,0.00004502,-0.00012835,0.00007935,-0.00002070,0.00001017,-0.00 006961,-0.00021838,0.00007258,-0.05432643,-0.25816305,-0.02826507,-0.0 7033493,0.02913831,0.02812120,-0.00311527,-0.06471328,-0.01319408,0.07 159123,0.03472888,-0.01783543,0.03812837,-0.26334345,-0.06202103,0.027 51614,0.62913455,-0.00630580,-0.01111325,0.00231513,0.00020794,0.00003 037,-0.00075495,0.00013142,-0.00010873,0.00012233,-0.00007339,0.000001 17,0.00003201,-0.00001977,-0.00003791,-0.00002772,-0.00005941,-0.00000 285,0.00000631,-0.00001122,-0.00014967,0.00001059,0.00005771,0.0003691 6,-0.00034593,-0.00011246,-0.00020207,0.00010585,0.00001280,0.00001146 ,-0.00000557,-0.00002630,-0.00001571,-0.00000587,-0.00000648,-0.000019 66,-0.00001892,0.00000386,-0.00001041,0.00001568,0.00006818,-0.0002258 5,-0.00006526,-0.00007971,-0.00005762,0.00005944,-0.00024183,-0.000425 94,0.00015263,0.02013920,-0.00944190,-0.07463777,-0.00349997,0.0136903 7,0.01300925,-0.00210068,-0.01272834,-0.00907583,0.02663276,-0.0028413 1,-0.00166694,0.04235535,-0.08243462,-0.09655543,-0.16889194,0.1124147 0,0.21735499,-0.00032867,0.00144401,-0.00080170,-0.00017083,-0.0009549 2,0.00046206,0.00006072,0.00015372,-0.00009534,0.00005837,-0.00002404, 0.00000253,0.00003342,0.00002240,0.00000998,0.00003986,0.00000762,0.00 000636,0.00001354,0.00005008,-0.00000854,-0.00004162,-0.00014639,0.000 01599,-0.00003439,0.00004498,-0.00004602,-0.00000454,-0.00000493,0.000 01415,0.00000842,0.00000692,0.00000574,0.00000952,0.00000752,0.0000121 9,-0.00000918,0.00001323,0.00001314,0.00007296,0.00029946,-0.00025797, 0.00000830,-0.00006894,-0.00005000,0.00026739,0.00024768,-0.00038218,- 0.01282040,0.00132613,0.00545873,0.00090887,-0.00379679,0.00083182,0.0 0052153,0.00001090,-0.00046600,0.00158132,0.00245266,0.00237068,-0.009 87386,-0.00257194,0.00386612,-0.30097479,-0.01093435,0.08273939,0.3206 9166,-0.00167164,0.00075345,0.00093006,-0.00013731,-0.00034138,-0.0000 7737,-0.00011478,0.00010380,-0.00002313,0.00006095,-0.00001071,0.00003 342,0.00001086,0.00000240,-0.00001058,0.00002414,-0.00000640,0.0000145 5,0.00001091,-0.00002000,-0.00000577,0.00005883,0.00003959,-0.00000929 ,-0.00001514,0.00000737,0.00001259,0.00001179,-0.00000426,0.00000755,0 .00000177,-0.00000148,0.00000556,0.00001042,0.00000335,0.00000514,-0.0 0001953,-0.00000897,0.00000498,0.00004498,0.00011657,0.00007794,-0.000 01613,-0.00001197,-0.00002047,-0.00002545,0.00002194,-0.00022567,-0.02 568291,0.00378300,0.00853647,-0.00278340,-0.00430208,-0.00169732,0.000 07935,-0.00126119,-0.00011848,0.00141619,-0.00370314,-0.00322631,0.026 37571,0.00546478,-0.00820694,-0.01116869,-0.05970443,-0.00200328,0.012 20620,0.05801238,-0.00034208,-0.00038104,-0.00326075,-0.00025392,-0.00 058227,0.00018468,0.00013315,0.00006348,-0.00003276,0.00000214,-0.0000 2676,0.00001073,0.00001844,0.00001062,0.00001066,0.00001092,0.00001235 ,-0.00000036,-0.00000519,0.00005923,-0.00000741,-0.00006012,-0.0001179 2,0.00006277,-0.00001030,0.00004953,-0.00005532,-0.00000621,-0.0000041 1,-0.00000032,0.00000967,0.00000519,0.00000083,0.00000548,0.00000551,0 .00000444,0.00000107,0.00000955,-0.00000366,0.00008718,0.00017281,-0.0 0013553,0.00005347,-0.00001732,-0.00003180,-0.00000214,-0.00010160,-0. 00041567,-0.00083921,0.00059202,0.00380066,0.00155284,-0.00140234,0.00 574915,-0.00044995,0.00007061,-0.00065716,0.00213447,-0.00361521,0.005 66093,0.01098017,0.00122522,-0.00044711,0.08195428,-0.00213123,-0.0626 9645,-0.09264799,0.00447741,0.05597381,0.00059349,0.00033833,-0.000016 80,-0.00001885,-0.00000991,-0.00001230,0.00000511,0.00000219,-0.000003 03,-0.00000478,0.00000956,-0.00000959,0.00000474,0.00000359,-0.0000038 0,0.00000200,-0.00000042,-0.00000163,0.00001084,-0.00000862,0.00000386 ,-0.00002377,-0.00001595,-0.00000436,0.00001083,-0.00000923,0.00000498 ,-0.00000692,0.00000019,-0.00000412,-0.00000096,-0.00000002,0.00000222 ,-0.00000112,0.00000233,0.00000241,-0.00000083,0.00000271,0.00000170,- 0.00001440,-0.00000890,-0.00000414,-0.00000109,-0.00000037,0.00000515, -0.00000016,-0.00000816,0.00002897,0.00029784,0.00248679,0.00301136,-0 .00081025,0.00088758,0.00014921,-0.00436347,0.00056290,0.00407650,-0.0 1025508,-0.02736902,-0.00232315,-0.13061233,-0.12228230,0.00168281,0.0 1086622,0.01294722,0.00056345,0.00045841,-0.00011993,-0.00152622,0.134 01561,-0.00118857,-0.00008076,0.00027019,0.00002224,-0.00005027,0.0001 9011,0.00007053,-0.00001185,0.00001213,-0.00000096,0.00001136,-0.00001 490,0.00000005,0.00001310,-0.00000453,-0.00001320,-0.00000586,-0.00000 490,0.00001219,0.00000119,0.00000223,-0.00003603,-0.00003146,-0.000020 86,0.00000080,-0.00001151,0.00001079,-0.00000952,0.00000477,-0.0000034 2,-0.00000498,0.00000143,-0.00000121,-0.00000601,-0.00000217,0.0000003 9,0.00000823,0.00001217,0.00000961,0.00005028,-0.00007897,-0.00017144, 0.00000710,-0.00001397,0.00000008,0.00000319,0.00000368,-0.00002143,0. 00313878,-0.00218534,-0.00348225,0.00091775,0.00017590,-0.00003015,-0. 00029413,0.00215076,-0.00117146,0.00101202,0.00285768,-0.00039787,-0.1 2200156,-0.25882057,-0.01398863,-0.01549296,-0.01808832,-0.00003658,0. 00058352,0.00076305,0.00097918,0.13295149,0.27362544,-0.00024980,-0.00 016951,0.00034587,0.00001180,-0.00009663,0.00006422,0.00003356,0.00001 024,0.00000650,0.00000207,0.00000997,-0.00001164,-0.00000043,0.0000104 9,-0.00000252,-0.00000887,-0.00000462,-0.00000139,0.00001250,0.0000141 2,0.00000523,-0.00005631,-0.00005157,-0.00000012,0.00001432,-0.0000108 6,-0.00000595,-0.00001133,0.00000004,-0.00001050,0.00000152,0.00000145 ,-0.00000012,0.00000001,0.00000278,-0.00000009,0.00000530,0.00000997,0 .00000415,-0.00001523,0.00002179,-0.00005865,0.00000279,-0.00001474,-0 .00000151,0.00000893,0.00000968,-0.00000296,0.00331271,-0.00283700,0.0 0544077,0.00002933,0.00007152,-0.00090620,0.00386804,-0.00158990,0.005 34498,0.00517087,0.00945865,0.00363548,0.00130369,-0.01402195,-0.03963 385,-0.00657928,-0.00979146,0.00256136,-0.00128388,0.00122992,-0.00328 598,-0.00390790,0.01670475,0.03050862,-0.00005059,-0.00005903,-0.00034 665,-0.00000483,-0.00011112,0.00001471,-0.00000826,0.00002041,-0.00000 193,0.00000837,-0.00000591,0.00000271,0.00000575,-0.00000042,0.0000029 3,0.00000418,0.00000145,0.00000414,-0.00000426,0.00001074,-0.00000072, 0.00000125,-0.00001429,0.00001354,-0.00000054,0.00000917,-0.00001379,0 .00000294,-0.00000046,-0.00000296,0.00000234,-0.00000021,-0.00000190,0 .00000333,0.00000151,0.00000096,-0.00000359,0.00000192,0.00000024,0.00 000590,0.00004923,-0.00000350,0.00000570,-0.00000598,-0.00001016,0.000 01966,0.00002478,-0.00004978,-0.00098225,-0.00071450,-0.00014331,-0.00 020876,-0.00364023,0.00175528,0.01122213,-0.01398408,-0.00632196,-0.11 014568,0.09693704,0.04975377,-0.00820270,0.02655048,0.01044743,-0.0043 2000,-0.00181375,0.00348612,-0.00058914,0.00125953,0.00057588,0.000614 55,-0.00005136,-0.00156612,0.11180429,-0.00003849,0.00001965,0.0003006 1,-0.00000955,0.00005562,0.00005151,0.00000755,-0.00001571,-0.00000169 ,0.00000681,0.00001244,-0.00001974,0.00001031,0.00000703,-0.00000063,- 0.00000539,-0.00000201,0.00000202,0.00000934,-0.00001144,0.00000827,-0 .00000090,-0.00001301,-0.00000929,0.00000232,-0.00000407,0.00001253,-0 .00000206,0.00000598,-0.00000857,-0.00000639,-0.00000122,-0.00000471,- 0.00000375,-0.00000218,0.00000154,-0.00000038,0.00001084,0.00001111,0. 00002067,-0.00003821,-0.00004901,-0.00000697,0.00000665,0.00000453,-0. 00000185,-0.00000611,-0.00000351,-0.00082600,0.00000614,0.00046844,-0. 00448721,-0.00280642,-0.00082730,0.01440596,-0.01776758,-0.01015647,0. 09702527,-0.24534007,-0.08517378,-0.00192240,0.00458380,0.00111217,-0. 00096875,0.00198564,-0.00094858,-0.00020771,0.00007460,0.00002071,0.00 075605,0.00050224,0.00082106,-0.10477688,0.25885628,-0.00012045,0.0000 2865,-0.00093034,0.00004884,-0.00006981,0.00008309,0.00003648,-0.00000 383,0.00001598,-0.00000947,0.00001070,-0.00000438,-0.00000068,0.000003 02,-0.00000549,-0.00002174,-0.00000215,-0.00000124,0.00000684,-0.00001 008,0.00002010,-0.00001844,0.00000240,0.00000297,0.00001790,-0.0000138 3,0.00000494,-0.00000655,0.00000396,-0.00002449,-0.00000245,-0.0000038 2,-0.00000418,-0.00000155,0.00000205,-0.00000019,0.00000367,0.00000721 ,0.00000052,0.00000473,-0.00003876,-0.00010248,0.00002675,-0.00001067, -0.00000871,0.00000129,0.00000337,-0.00001116,-0.00023546,0.00070014,- 0.00065308,0.00170658,-0.00127439,0.00628721,0.00065834,0.00017312,0.0 0274291,0.04982550,-0.08539628,-0.07403861,0.00325736,-0.00883468,-0.0 0050265,0.00364602,-0.00060717,0.00570680,0.00016935,-0.00046095,0.000 07120,-0.00133827,0.00112756,-0.00313306,-0.05605423,0.09386331,0.0675 1261,-0.00041765,-0.00075626,0.00003322,-0.00005528,0.00003901,-0.0001 8615,-0.00004888,0.00001702,-0.00000857,0.00000431,-0.00001304,0.00000 889,0.00000771,-0.00000260,-0.00000202,0.00002875,0.00000507,0.0000004 7,-0.00000642,-0.00000110,-0.00001032,0.00000872,0.00000285,0.00000939 ,0.00000062,0.00000952,-0.00001335,0.00000147,-0.00000668,0.00001055,0 .00000632,0.00000200,0.00000892,0.00000637,0.00000645,0.00000561,-0.00 001030,-0.00000670,-0.00000313,-0.00000706,0.00010047,0.00016326,-0.00 001385,0.00001400,0.00000362,0.00000114,0.00000995,-0.00000696,0.00154 853,0.00217202,0.00267696,-0.00932495,-0.00224850,0.00394511,-0.301261 91,-0.01206428,0.09079418,-0.01113032,0.00161131,0.00546935,0.00106443 ,-0.00368744,0.00123919,0.00058685,0.00012933,-0.00046740,-0.00019094, 0.00009415,-0.00031739,-0.00061631,0.00014175,0.00032160,0.00034837,0. 00008206,-0.00147834,0.31914396,0.00110598,0.00072962,-0.00030480,0.00 007309,-0.00007254,0.00019371,0.00004150,-0.00000076,0.00000206,-0.000 00655,0.00000155,0.00000534,-0.00001294,0.00000193,0.00001123,-0.00001 954,0.00000555,-0.00000480,0.00000510,0.00001127,-0.00000487,-0.000022 98,-0.00001372,-0.00001001,-0.00000230,-0.00000714,-0.00000023,-0.0000 0391,-0.00000151,0.00000493,-0.00000062,0.00000216,-0.00000576,-0.0000 0347,-0.00000897,-0.00001075,0.00001348,-0.00000044,-0.00000489,-0.000 00737,-0.00007051,-0.00013986,0.00000752,-0.00002351,-0.00001771,0.000 00438,-0.00000359,0.00000555,0.00173576,-0.00367680,-0.00342813,0.0258 7035,0.00529297,-0.00865859,-0.01206130,-0.05952111,-0.00106943,-0.026 87946,0.00372055,0.00967617,-0.00287703,-0.00414961,-0.00170876,0.0000 3988,-0.00134490,-0.00013054,0.00009078,0.00005673,0.00025615,-0.00135 738,-0.00000478,0.00039608,0.00088852,0.00078750,0.00080221,0.01352144 ,0.05777497,0.00044877,0.00017497,0.00003954,0.00008821,-0.00001785,0. 00012511,0.00004159,-0.00003151,0.00001710,-0.00000070,0.00000722,-0.0 0000745,-0.00001217,-0.00001613,0.00001728,-0.00005677,-0.00000279,0.0 0000802,-0.00001928,0.00002264,0.00002384,0.00001487,0.00002768,0.0000 2198,0.00000536,-0.00001277,0.00000773,0.00000495,0.00000917,-0.000034 24,-0.00000329,-0.00000737,-0.00002291,-0.00000043,-0.00000485,-0.0000 0931,0.00000634,0.00001078,-0.00000035,-0.00003994,-0.00001241,-0.0000 9340,0.00003514,-0.00000024,0.00000038,-0.00001655,0.00000641,-0.00000 988,0.00219537,-0.00330789,0.00564159,0.01095746,0.00113848,-0.0001444 2,0.09089320,-0.00103872,-0.06908626,-0.00139030,-0.00042736,0.0035823 2,0.00138520,-0.00140157,0.00629507,-0.00052803,-0.00006989,-0.0006777 2,-0.00027674,0.00027136,-0.00097952,-0.00000872,-0.00010556,0.0001846 7,-0.00128570,0.00110354,-0.00317098,-0.10081829,0.00293082,0.06166039 ,-0.00048002,-0.00217463,-0.00115190,0.00003729,-0.00015198,0.00010835 ,0.00002026,0.00002070,0.00006208,0.00002874,-0.00004757,-0.00004255,0 .00009528,-0.00001771,0.00003895,-0.00005589,0.00009023,-0.00001431,-0 .00007642,0.00001865,0.00000648,0.00003751,-0.00011296,0.00005937,0.00 001628,0.00001480,-0.00002831,-0.00000787,0.00000627,-0.00001556,-0.00 000665,0.00000614,-0.00002233,-0.00000500,-0.00001903,-0.00001624,0.00 001493,0.00007155,0.00004902,0.00001205,0.00013790,-0.00015899,-0.0000 0247,0.00002083,-0.00002230,0.00005478,0.00004885,-0.00015295,-0.01083 668,-0.02670252,-0.00102310,-0.12861591,-0.12292143,0.00329209,0.01126 485,0.01354516,0.00056108,0.00018951,0.00225499,0.00313824,-0.00063400 ,0.00076419,0.00011018,-0.00434705,0.00064588,0.00401994,-0.00069342,- 0.00135893,-0.00001524,-0.00005405,0.00001600,-0.00038391,0.00034703,0 .00072273,0.00008521,0.00035239,-0.00012543,-0.00162902,0.13218165,0.0 0045801,-0.00081851,0.00053982,-0.00029098,0.00009445,-0.00008817,-0.0 0004788,0.00002557,-0.00014780,0.00003220,0.00013108,-0.00010343,0.000 04047,0.00000344,0.00000221,0.00004267,-0.00000060,0.00001022,0.000038 55,-0.00006131,0.00001223,0.00003302,-0.00011729,0.00001414,-0.0000053 2,0.00000662,0.00000531,-0.00000387,-0.00000306,0.00000995,0.00000215, -0.00000083,0.00001420,-0.00000845,0.00000315,-0.00000147,0.00001202,- 0.00006057,-0.00002958,0.00004567,-0.00001710,0.00016526,-0.00004063,0 .00002370,-0.00001498,-0.00000263,-0.00000311,0.00004872,-0.00128608,0 .00328851,0.00034207,-0.12490170,-0.26669524,-0.00986208,-0.01397625,- 0.01674471,0.00005531,0.00274261,-0.00194544,-0.00310590,0.00077644,0. 00023435,-0.00002707,0.00008723,0.00154284,-0.00113328,0.00027329,0.00 006929,-0.00013415,0.00002420,-0.00009561,0.00022268,-0.00067097,-0.00 080758,0.00003509,0.00051102,0.00080212,0.00091612,0.13412756,0.282622 19,-0.00094877,0.00096998,-0.00322457,0.00065799,-0.00056949,0.0002141 8,0.00014067,0.00006464,-0.00002340,-0.00002998,-0.00010417,0.00005577 ,-0.00017110,-0.00003039,-0.00001991,-0.00006706,-0.00000793,-0.000026 39,0.00000172,0.00001639,0.00000504,-0.00000304,0.00014776,-0.00002193 ,-0.00000561,-0.00003063,-0.00000069,0.00000502,-0.00001075,0.00000916 ,0.00001537,-0.00000803,0.00000417,0.00000859,0.00000315,-0.00001047,0 .00004148,-0.00005622,-0.00005812,-0.00012817,-0.00005710,-0.00034536, 0.00012654,-0.00007709,-0.00004731,-0.00004490,0.00000155,0.00002270,0 .00450786,0.00973914,0.00502379,0.00382885,-0.00998495,-0.04198863,-0. 00635378,-0.00983409,0.00326930,0.00319389,-0.00312447,0.00544317,0.00 020128,-0.00006224,-0.00093515,0.00361416,-0.00148088,0.00487600,0.000 46172,0.00040048,0.00021006,-0.00035193,0.00025456,-0.00090912,-0.0002 4354,-0.00050035,0.00013917,-0.00144606,0.00123668,-0.00326594,-0.0065 6672,0.01293840,0.03181693,-0.11364741,-0.03028511,0.03639664,-0.00178 344,-0.00717733,0.00846585,-0.00083253,0.00139805,0.00001853,0.0003814 2,-0.00134078,-0.00067984,0.00085139,0.00018922,-0.00026185,0.00021648 ,0.00048710,0.00013516,-0.00045890,0.00005901,-0.00039798,0.00087326,- 0.00040674,0.00020731,-0.00008655,0.00018889,0.00002469,0.00001662,0.0 0000822,0.00003969,-0.00006426,0.00009460,0.00003270,0.00009759,-0.000 00267,0.00005958,-0.00035688,0.00117826,0.00040226,0.00172437,-0.00041 280,0.00116075,-0.00015187,-0.00086532,-0.00016191,0.00136063,0.000624 00,0.00040027,0.01074353,0.01105199,-0.00578218,-0.00257727,-0.0001009 2,0.00015417,0.00141381,0.00042922,-0.00032690,0.00021989,0.00022587,- 0.00005238,0.00061307,0.00095485,0.00060657,-0.00164289,0.00096709,0.0 0130836,0.00039659,0.00068913,-0.00027327,-0.00007430,0.00015988,0.000 03614,0.00007175,0.00011680,-0.00007354,0.00007857,-0.00018636,-0.0000 6985,0.00035967,0.00209165,-0.00026934,0.23886296,-0.06149046,-0.16430 934,0.04783027,-0.00690783,-0.01946934,0.01561577,-0.00281779,0.001703 91,-0.00121935,0.00024504,-0.00186066,-0.00030040,0.00091968,0.0003020 5,-0.00008786,0.00020577,0.00071749,0.00000358,-0.00079408,-0.00000241 ,-0.00046036,0.00104077,-0.00052339,0.00039365,-0.00002666,0.00025190, -0.00015070,0.00001460,-0.00000484,0.00001125,-0.00002743,0.00011227,0 .00003268,0.00019404,0.00000432,0.00007479,-0.00004429,0.00109856,0.00 086955,0.00192708,0.00355473,-0.00451277,0.00039496,0.00097016,-0.0007 6251,-0.00038449,0.00174212,0.00250679,-0.01571122,-0.04054569,0.01260 141,-0.00105158,0.00003503,-0.00008630,-0.00068574,-0.00029572,0.00000 024,0.00031589,-0.00039254,-0.00016246,-0.00153211,-0.00076017,-0.0007 1144,0.00549664,-0.00350078,-0.00133499,0.00018507,0.00038925,0.000444 83,0.00017409,-0.00055629,-0.00033763,0.00013784,-0.00011878,-0.000031 06,0.00021148,-0.00006864,0.00004439,0.00062186,-0.00141807,-0.0001158 1,-0.08317398,0.54812229,0.03616429,0.01586525,-0.08915866,0.02265807, 0.03708433,-0.02107299,0.00185294,-0.00057820,0.00385789,-0.00081425,- 0.00093845,-0.00132274,0.00002458,0.00038534,-0.00030708,-0.00039771,- 0.00007405,-0.00000154,0.00007403,0.00010158,0.00003834,-0.00051797,0. 00016015,0.00001450,0.00012141,-0.00013450,-0.00008784,-0.00004868,0.0 0006531,-0.00007329,-0.00008661,0.00004448,-0.00009027,-0.00012411,-0. 00007967,-0.00008589,-0.00004737,0.00111777,-0.00045030,0.00094657,0.0 0174098,-0.00034307,0.00007521,0.00143844,0.00079818,0.00077680,-0.000 75983,-0.00872418,-0.00764931,-0.01066620,0.00736056,0.00155778,-0.000 78238,0.00043414,-0.00059672,0.00041240,0.00029257,-0.00055388,-0.0004 1396,0.00010629,0.00001484,-0.00102709,-0.00059552,0.00200747,-0.00135 431,-0.00072322,-0.00005068,-0.00003522,0.00004425,0.00005257,-0.00019 153,-0.00015561,-0.00001878,-0.00006415,-0.00002200,-0.00000717,0.0000 7901,-0.00002002,-0.00020415,-0.00071952,-0.00027269,-0.17438847,0.103 72685,0.22655092,0.00701721,-0.01955308,-0.00767234,0.00186142,-0.0015 5890,0.00096132,-0.00022924,0.00040652,-0.00000090,-0.00025698,0.00126 257,-0.00020369,-0.00006312,-0.00048669,0.00019375,0.00010294,0.000050 37,-0.00003675,-0.00001321,-0.00011898,-0.00000796,-0.00010498,-0.0001 4944,-0.00002549,0.00000482,-0.00009597,0.00003891,-0.00000894,-0.0000 2178,0.00000874,0.00003657,-0.00005793,0.00002820,-0.00003183,0.000022 21,-0.00001850,-0.00033580,-0.00063887,-0.00093800,-0.00196325,-0.0005 3313,-0.00037265,0.00011568,0.00104793,-0.00055493,-0.00040296,0.00028 120,0.00034279,-0.00179683,-0.00201929,0.00195100,-0.00050148,0.000351 23,0.00001902,0.00017551,0.00018261,-0.00015916,-0.00007253,0.00004357 ,0.00006935,-0.00011310,-0.00011943,-0.00020318,0.00053990,-0.00053005 ,-0.00018534,0.00005975,-0.00004163,0.00010654,0.00001481,-0.00005272, -0.00004234,0.00003282,0.00002040,0.00004053,-0.00001316,0.00000933,0. 00001395,0.00062026,0.00010969,0.00002505,-0.12203346,0.17825453,0.115 99758,0.11747591,0.01610847,-0.03549041,-0.01480637,0.00138735,-0.0007 4966,0.00021375,0.00061899,-0.00026167,0.00052341,-0.00014326,0.000156 21,-0.00016277,0.00000260,-0.00000654,0.00003037,-0.00010416,0.0000067 4,-0.00002987,-0.00000749,0.00000928,0.00001088,-0.00022068,-0.0001286 7,-0.00001294,0.00003696,-0.00002916,0.00000649,-0.00002996,0.00001474 ,-0.00002045,-0.00001436,-0.00000411,-0.00002299,-0.00007395,-0.000016 36,-0.00003643,-0.00002257,0.00035154,-0.00015611,0.00021656,-0.000134 00,-0.00153419,0.00018179,0.00079491,-0.00030573,0.00022469,-0.0002168 5,-0.00088176,-0.00448561,-0.00405192,0.00238962,-0.00079881,0.0005546 4,0.00017536,0.00004817,0.00004858,0.00000718,-0.00006994,0.00001762,0 .00008564,-0.00033812,-0.00027859,-0.00015547,0.00127236,-0.00076203,- 0.00022731,-0.00003907,-0.00007618,0.00006716,0.00005211,-0.00006739,- 0.00008324,0.00000769,0.00002827,0.00001142,-0.00002612,0.00002720,-0. 00000643,0.00025103,0.00001240,-0.00009081,0.14072001,-0.31003723,-0.1 4407547,-0.15484338,0.34880886,-0.00687224,0.01477159,0.00679047,-0.00 127293,0.00591277,0.00033934,-0.00004017,-0.00032089,-0.00068398,0.000 10386,0.00078898,-0.00023864,-0.00015743,-0.00036541,0.00006458,0.0001 5004,-0.00009868,0.00008749,0.00010460,-0.00005075,0.00010829,0.000149 89,0.00009133,-0.00000368,-0.00002726,-0.00004116,0.00003697,0.0000362 3,-0.00003143,0.00003938,0.00004830,-0.00005081,0.00003485,0.00003000, 0.00004215,0.00002500,-0.00089468,-0.00047306,-0.00053183,-0.00021864, -0.00165045,0.00071770,-0.00037623,-0.00114924,-0.00002186,0.00027530, -0.00090671,0.00012421,0.00125601,0.00229225,-0.00142226,0.00009946,-0 .00001358,0.00006292,-0.00001158,0.00013963,0.00013176,-0.00018893,-0. 00002932,0.00001493,0.00033480,0.00000395,-0.00005981,-0.00037686,0.00 072095,0.00059904,0.00006234,-0.00006840,0.00002825,-0.00003310,0.0000 8257,-0.00000067,-0.00000723,0.00000790,0.00001456,-0.00000987,0.00001 289,0.00004276,-0.00002517,-0.00014650,-0.00015340,0.11577220,-0.17983 358,-0.12096612,-0.10897755,0.15999507,0.11475527,-0.26624696,0.006225 70,-0.06845253,-0.00357232,0.00145603,-0.00177614,0.00089912,0.0008461 0,0.00013884,0.00047221,-0.00017033,0.00007445,-0.00006156,0.00016254, -0.00012599,0.00001062,-0.00008579,0.00003768,-0.00000602,0.00007286,0 .00003358,-0.00014376,-0.00011803,-0.00011700,-0.00002025,0.00001913,- 0.00001527,-0.00001205,0.00000661,-0.00000371,-0.00000698,0.00000360,- 0.00001062,0.00000706,0.00000253,0.00002538,0.00001217,0.00008246,0.00 007692,0.00108194,-0.00022892,0.00085612,0.00027831,-0.00010072,0.0000 2619,0.00083256,0.00024435,-0.00078957,-0.01551754,0.00350805,-0.00314 411,0.00001309,0.00230335,0.00009649,-0.00023596,-0.00082291,0.0003945 0,0.00067213,0.00025464,-0.00024007,-0.00012729,0.00067537,0.00116582, 0.00076917,-0.00278280,0.00035521,0.00054112,0.00080056,-0.00087644,-0 .00003578,0.00005619,-0.00002978,0.00002023,0.00007843,-0.00017420,-0. 00009148,0.00015957,0.00006537,0.00018293,-0.00021369,-0.00020019,-0.0 1457185,-0.01569166,0.00318172,-0.00011673,0.00008869,0.00106685,0.294 97387,0.00768877,-0.04834524,0.00040029,-0.00021062,0.00200614,-0.0013 9446,0.00029252,0.00069154,0.00005385,0.00013238,-0.00043303,0.0002175 2,-0.00002693,0.00017744,-0.00006794,-0.00003557,-0.00007234,0.0000244 8,0.00003404,0.00006790,0.00004584,-0.00016840,0.00010059,-0.00008206, -0.00000347,0.00000158,-0.00002685,0.00000684,0.00000256,-0.00001200,0 .00000016,0.00000394,-0.00001754,0.00002484,0.00000029,0.00001626,-0.0 0000426,0.00016458,0.00001830,-0.00049888,0.00036089,-0.00010349,0.000 01842,0.00003710,0.00019611,0.00060720,0.00020286,0.00014813,0.0256469 7,-0.00113197,0.00493647,0.00032696,-0.00371776,-0.00060031,0.00056635 ,0.00041142,-0.00116042,0.00029515,-0.00008100,0.00006619,-0.00019905, 0.00016069,0.00036060,0.00160188,0.00057924,-0.00088683,-0.00067708,-0 .00020934,-0.00000759,-0.00001111,-0.00001762,0.00001393,-0.00005111,- 0.00000827,-0.00001673,0.00013179,-0.00024557,-0.00020027,0.00024689,- 0.00007068,0.00037266,-0.03768184,-0.01514018,-0.00032736,-0.00122090, 0.00147980,0.00036793,0.00316808,0.06302446,-0.06863297,0.00014189,-0. 06689362,-0.03426381,0.00093177,-0.01911111,0.00307905,-0.00108633,-0. 00495693,-0.00038982,0.00034110,-0.00019099,-0.00031974,0.00011561,0.0 0033256,-0.00024020,-0.00008728,-0.00016842,-0.00012324,0.00016670,0.0 0035342,-0.00073993,-0.00021830,-0.00008852,0.00012592,0.00005943,-0.0 0018543,-0.00008014,0.00003900,-0.00005725,0.00001347,-0.00002253,-0.0 0006655,-0.00009347,-0.00002353,-0.00003045,0.00006038,-0.00022601,-0. 00023872,0.00049079,0.00088741,0.00292924,0.00000708,0.00029740,0.0004 7351,0.00002876,0.00033765,0.00128379,0.01510594,-0.00335837,0.0037066 8,-0.00017444,-0.00166594,-0.00006545,0.00026156,-0.00027213,-0.000663 61,0.00042949,0.00002662,-0.00002793,-0.00009109,0.00043480,-0.0001524 8,0.00019760,0.00024124,0.00033015,-0.00013527,0.00018178,0.00019740,- 0.00003612,0.00000257,0.00001807,0.00001454,-0.00002145,0.00001097,0.0 0008470,-0.00011370,-0.00014540,-0.00005826,0.00018219,0.00021364,0.01 751665,0.00595117,0.00497540,-0.00039793,-0.00090804,0.00006450,0.0683 6051,-0.00233472,0.07815350\\0.00000497,0.00000774,-0.00001207,0.00000 486,-0.00000970,0.00000569,-0.00000116,-0.00000330,-0.00000148,0.00000 363,0.00000303,0.00000205,-0.00000355,0.00000346,-0.00000350,0.0000018 6,-0.00000621,0.00000241,0.00000419,0.00000102,0.00000143,-0.00000598, 0.00000238,-0.00000289,0.00000020,-0.00000044,0.00000011,-0.00000151,- 0.00000049,0.00000028,-0.00000084,-0.00000003,0.00000077,0.00000033,-0 .00000073,0.00000058,0.00000035,-0.00000089,-0.00000109,-0.00000797,0. 00000966,0.00000047,0.00000119,-0.00000003,0.00000163,0.00000099,0.000 00283,-0.00000137,-0.00000895,-0.00000238,0.00000443,0.00000475,-0.000 00172,-0.00000262,0.00000274,0.00000815,0.00000322,-0.00000727,-0.0000 0758,-0.00000027,0.00000641,-0.00000463,-0.00000217,-0.00000024,0.0000 0950,0.00000038,0.00000012,-0.00000063,0.00000059,-0.00000178,0.000001 07,0.00000017,0.00000041,0.00000033,0.00000078,-0.00000051,-0.00000059 ,-0.00000063,0.00000120,-0.00000050,0.00000116,-0.00000160,-0.00000482 ,0.00000230,0.00000335,-0.00000163,0.,-0.00000017,-0.00000290,-0.00000 032\\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 3 hours 46 minutes 4.1 seconds. Elapsed time: 0 days 3 hours 46 minutes 41.9 seconds. File lengths (MBytes): RWF= 641 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 24 23:57:57 2023.