Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262432/Gau-231232.inp" -scrdir="/scratch/webmo-1704971/262432/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 231233. 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 28-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; -------------------------------- C10H10O4 SN2 product Cs isomer 2 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 C 8 B12 7 A11 6 D10 0 O 13 B13 8 A12 7 D11 0 H 13 B14 8 A13 7 D12 0 H 7 B15 8 A14 9 D13 0 H 6 B16 7 A15 8 D14 0 O 2 B17 1 A16 3 D15 0 C 18 B18 2 A17 3 D16 0 H 19 B19 18 A18 2 D17 0 H 19 B20 18 A19 2 D18 0 H 19 B21 18 A20 2 D19 0 H 3 B22 4 A21 5 D20 0 H 3 B23 4 A22 5 D21 0 Variables: B1 1.20549 B2 1.51706 B3 1.41638 B4 1.35692 B5 1.40517 B6 1.37649 B7 1.40531 B8 1.3961 B9 1.39697 B10 1.08014 B11 1.08437 B12 1.46357 B13 1.22036 B14 1.10658 B15 1.08277 B16 1.0826 B17 1.33533 B18 1.44666 B19 1.0856 B20 1.08855 B21 1.08855 B22 1.09378 B23 1.09378 A1 125.83414 A2 108.48474 A3 118.69096 A4 115.15696 A5 119.97706 A6 120.44548 A7 119.00068 A8 120.31501 A9 121.41043 A10 119.22645 A11 121.67503 A12 125.32659 A13 114.74059 A14 119.22017 A15 121.33673 A16 124.99683 A17 116.48446 A18 105.30905 A19 110.0571 A20 110.0571 A21 111.34226 A22 111.34226 D1 0. D2 180. D3 180. D4 180. D5 0. D6 0. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 180. D16 180. D17 180. D18 -60.70186 D19 60.70186 D20 -60.53375 D21 60.53375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2055 estimate D2E/DX2 ! ! R2 R(2,3) 1.5171 estimate D2E/DX2 ! ! R3 R(2,18) 1.3353 estimate D2E/DX2 ! ! R4 R(3,4) 1.4164 estimate D2E/DX2 ! ! R5 R(3,23) 1.0938 estimate D2E/DX2 ! ! R6 R(3,24) 1.0938 estimate D2E/DX2 ! ! R7 R(4,5) 1.3569 estimate D2E/DX2 ! ! R8 R(5,6) 1.4052 estimate D2E/DX2 ! ! R9 R(5,10) 1.397 estimate D2E/DX2 ! ! R10 R(6,7) 1.3765 estimate D2E/DX2 ! ! R11 R(6,17) 1.0826 estimate D2E/DX2 ! ! R12 R(7,8) 1.4053 estimate D2E/DX2 ! ! R13 R(7,16) 1.0828 estimate D2E/DX2 ! ! R14 R(8,9) 1.3961 estimate D2E/DX2 ! ! R15 R(8,13) 1.4636 estimate D2E/DX2 ! ! R16 R(9,10) 1.3888 estimate D2E/DX2 ! ! R17 R(9,12) 1.0844 estimate D2E/DX2 ! ! R18 R(10,11) 1.0801 estimate D2E/DX2 ! ! R19 R(13,14) 1.2204 estimate D2E/DX2 ! ! R20 R(13,15) 1.1066 estimate D2E/DX2 ! ! R21 R(18,19) 1.4467 estimate D2E/DX2 ! ! R22 R(19,20) 1.0856 estimate D2E/DX2 ! ! R23 R(19,21) 1.0886 estimate D2E/DX2 ! ! R24 R(19,22) 1.0886 estimate D2E/DX2 ! ! A1 A(1,2,3) 125.8341 estimate D2E/DX2 ! ! A2 A(1,2,18) 124.9968 estimate D2E/DX2 ! ! A3 A(3,2,18) 109.169 estimate D2E/DX2 ! ! A4 A(2,3,4) 108.4847 estimate D2E/DX2 ! ! A5 A(2,3,23) 108.6116 estimate D2E/DX2 ! ! A6 A(2,3,24) 108.6116 estimate D2E/DX2 ! ! A7 A(4,3,23) 111.3423 estimate D2E/DX2 ! ! A8 A(4,3,24) 111.3423 estimate D2E/DX2 ! ! A9 A(23,3,24) 108.3756 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.691 estimate D2E/DX2 ! ! A11 A(4,5,6) 115.157 estimate D2E/DX2 ! ! A12 A(4,5,10) 124.528 estimate D2E/DX2 ! ! A13 A(6,5,10) 120.315 estimate D2E/DX2 ! ! A14 A(5,6,7) 119.9771 estimate D2E/DX2 ! ! A15 A(5,6,17) 118.6862 estimate D2E/DX2 ! ! A16 A(7,6,17) 121.3367 estimate D2E/DX2 ! ! A17 A(6,7,8) 120.4455 estimate D2E/DX2 ! ! A18 A(6,7,16) 120.3344 estimate D2E/DX2 ! ! A19 A(8,7,16) 119.2202 estimate D2E/DX2 ! ! A20 A(7,8,9) 119.0007 estimate D2E/DX2 ! ! A21 A(7,8,13) 121.675 estimate D2E/DX2 ! ! A22 A(9,8,13) 119.3243 estimate D2E/DX2 ! ! A23 A(8,9,10) 121.2456 estimate D2E/DX2 ! ! A24 A(8,9,12) 119.5279 estimate D2E/DX2 ! ! A25 A(10,9,12) 119.2265 estimate D2E/DX2 ! ! A26 A(5,10,9) 119.0162 estimate D2E/DX2 ! ! A27 A(5,10,11) 121.4104 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.5734 estimate D2E/DX2 ! ! A29 A(8,13,14) 125.3266 estimate D2E/DX2 ! ! A30 A(8,13,15) 114.7406 estimate D2E/DX2 ! ! A31 A(14,13,15) 119.9328 estimate D2E/DX2 ! ! A32 A(2,18,19) 116.4845 estimate D2E/DX2 ! ! A33 A(18,19,20) 105.309 estimate D2E/DX2 ! ! A34 A(18,19,21) 110.0571 estimate D2E/DX2 ! ! A35 A(18,19,22) 110.0571 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.6596 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.6596 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.0085 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(1,2,3,23) -121.1641 estimate D2E/DX2 ! ! D3 D(1,2,3,24) 121.1641 estimate D2E/DX2 ! ! D4 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(18,2,3,23) 58.8359 estimate D2E/DX2 ! ! D6 D(18,2,3,24) -58.8359 estimate D2E/DX2 ! ! D7 D(1,2,18,19) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,18,19) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(23,3,4,5) -60.5338 estimate D2E/DX2 ! ! D11 D(24,3,4,5) 60.5338 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,10) 0.0 estimate D2E/DX2 ! ! D14 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,5,6,17) 0.0 estimate D2E/DX2 ! ! D16 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(10,5,6,17) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,10,9) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(6,5,10,9) 0.0 estimate D2E/DX2 ! ! D21 D(6,5,10,11) 180.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,16) 180.0 estimate D2E/DX2 ! ! D24 D(17,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(17,6,7,16) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,13) 180.0 estimate D2E/DX2 ! ! D28 D(16,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(16,7,8,13) 0.0 estimate D2E/DX2 ! ! D30 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D31 D(7,8,9,12) 180.0 estimate D2E/DX2 ! ! D32 D(13,8,9,10) 180.0 estimate D2E/DX2 ! ! D33 D(13,8,9,12) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,13,15) 180.0 estimate D2E/DX2 ! ! D36 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D37 D(9,8,13,15) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,5) 0.0 estimate D2E/DX2 ! ! D39 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D40 D(12,9,10,5) 180.0 estimate D2E/DX2 ! ! D41 D(12,9,10,11) 0.0 estimate D2E/DX2 ! ! D42 D(2,18,19,20) 180.0 estimate D2E/DX2 ! ! D43 D(2,18,19,21) -60.7019 estimate D2E/DX2 ! ! D44 D(2,18,19,22) 60.7019 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= 116 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.205491 3 6 0 1.229900 0.000000 2.093637 4 8 0 2.380388 0.000000 1.267502 5 6 0 3.603814 0.000000 1.854403 6 6 0 4.692508 0.000000 0.966007 7 6 0 5.979222 0.000000 1.454985 8 6 0 6.214494 0.000000 2.840460 9 6 0 5.123997 0.000000 3.712187 10 6 0 3.819943 0.000000 3.234556 11 1 0 2.996284 0.000000 3.933329 12 1 0 5.295694 0.000000 4.782882 13 6 0 7.571133 0.000000 3.389608 14 8 0 8.598818 0.000000 2.731465 15 1 0 7.623322 0.000000 4.494952 16 1 0 6.822382 0.000000 0.775665 17 1 0 4.494683 0.000000 -0.098364 18 8 0 -1.093883 0.000000 1.971346 19 6 0 -2.365004 0.000000 1.280646 20 1 0 -3.116772 0.000000 2.063823 21 1 0 -2.454126 0.891737 0.662737 22 1 0 -2.454126 -0.891737 0.662737 23 1 0 1.198863 -0.886991 2.732889 24 1 0 1.198863 0.886991 2.732889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205491 0.000000 3 C 2.428162 1.517056 0.000000 4 O 2.696814 2.381196 1.416376 0.000000 5 C 4.052935 3.661770 2.385938 1.356917 0.000000 6 C 4.790908 4.698615 3.641594 2.331695 1.405170 7 C 6.153704 5.984425 4.792070 3.603714 2.408754 8 C 6.832872 6.425967 5.040230 4.144220 2.790691 9 C 6.327375 5.704286 4.217072 3.674762 2.400483 10 C 5.005428 4.325398 2.830197 2.437543 1.396973 11 H 4.944573 4.052015 2.550408 2.736049 2.165878 12 H 7.135849 6.390783 4.874702 4.566936 3.382078 13 C 8.295270 7.879875 6.472309 5.607778 4.253996 14 O 9.022226 8.733170 7.396470 6.388431 5.071420 15 H 8.849838 8.302746 6.829507 6.156687 4.809256 16 H 6.866334 6.835908 5.745686 4.469140 3.394533 17 H 4.495760 4.679980 3.932389 2.517109 2.146380 18 O 2.254503 1.335333 2.326999 3.544849 4.699153 19 C 2.689479 2.366198 3.685687 4.745410 5.996331 20 H 3.738132 3.232801 4.346774 5.554538 6.723848 21 H 2.693910 2.666930 4.051508 4.953127 6.238101 22 H 2.693910 2.666930 4.051508 4.953127 6.238101 23 H 3.113311 2.134706 1.093782 2.080892 2.709664 24 H 3.113311 2.134706 1.093782 2.080892 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.376492 0.000000 8 C 2.414542 1.405309 0.000000 9 C 2.779872 2.413787 1.396098 0.000000 10 C 2.430573 2.798099 2.426765 1.388773 0.000000 11 H 3.417920 3.878158 3.398711 2.139174 1.080138 12 H 3.864243 3.397369 2.148767 1.084375 2.138962 13 C 3.763020 2.505384 1.463569 2.468306 3.754394 14 O 4.286735 2.914050 2.386814 3.610567 4.805283 15 H 4.587278 3.456077 2.173049 2.619035 4.006781 16 H 2.138362 1.082772 2.152419 3.392296 3.880823 17 H 1.082599 2.148661 3.405060 3.862167 3.400534 18 O 5.873077 7.091928 7.359873 6.456978 5.073597 19 C 7.064522 8.346046 8.720138 7.873851 6.486241 20 H 7.886068 9.116347 9.363530 8.404010 7.034815 21 H 7.208436 8.517289 8.982352 8.217195 6.839107 22 H 7.208436 8.517289 8.982352 8.217195 6.839107 23 H 4.014247 5.027089 5.094593 4.141553 2.812202 24 H 4.014247 5.027089 5.094593 4.141553 2.812202 11 12 13 14 15 11 H 0.000000 12 H 2.451331 0.000000 13 C 4.607047 2.668115 0.000000 14 O 5.729996 3.888308 1.220363 0.000000 15 H 4.660998 2.345369 1.106576 2.015311 0.000000 16 H 4.960833 4.288190 2.719067 2.642136 3.804551 17 H 4.301134 4.946533 4.650859 4.985163 5.557601 18 O 4.536392 6.980791 8.780318 9.722460 9.075145 19 C 5.981650 8.423298 10.157487 11.059397 10.492780 20 H 6.392536 8.840977 10.769820 11.734598 11.011813 21 H 6.418640 8.822160 10.427696 11.280178 10.818320 22 H 6.418640 8.822160 10.427696 11.280178 10.818320 23 H 2.336350 4.666182 6.467137 7.452925 6.720513 24 H 2.336350 4.666182 6.467137 7.452925 6.720513 16 17 18 19 20 16 H 0.000000 17 H 2.486384 0.000000 18 O 8.006054 5.959511 0.000000 19 C 9.201253 6.996926 1.446656 0.000000 20 H 10.022282 7.912604 2.025002 1.085597 0.000000 21 H 9.319954 7.047016 2.087561 1.088554 1.788109 22 H 9.319954 7.047016 2.087561 1.088554 1.788109 23 H 6.020086 4.434544 2.573594 3.949292 4.456356 24 H 6.020086 4.434544 2.573594 3.949292 4.456356 21 22 23 24 21 H 0.000000 22 H 1.783474 0.000000 23 H 4.560015 4.198795 0.000000 24 H 4.198795 4.560015 1.773982 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.707681 -2.491948 -0.000000 2 6 0 -1.541596 -2.797650 -0.000000 3 6 0 -0.370590 -1.833180 -0.000000 4 8 0 -0.877966 -0.510799 -0.000000 5 6 0 -0.000000 0.523802 0.000000 6 6 0 -0.583272 1.802198 0.000000 7 6 0 0.216021 2.922850 0.000000 8 6 0 1.615870 2.799087 0.000000 9 6 0 2.182561 1.523175 0.000000 10 6 0 1.389846 0.382871 0.000000 11 1 0 1.856905 -0.591066 0.000000 12 1 0 3.261798 1.417740 0.000000 13 6 0 2.491099 3.972121 0.000000 14 8 0 2.115082 5.133111 0.000000 15 1 0 3.573546 3.742298 0.000000 16 1 0 -0.227275 3.910718 0.000000 17 1 0 -1.663017 1.880755 0.000000 18 8 0 -1.078175 -4.049990 -0.000000 19 6 0 -2.068641 -5.104404 -0.000000 20 1 0 -1.501707 -6.030205 -0.000000 21 1 0 -2.688952 -5.033917 0.891737 22 1 0 -2.688952 -5.033917 -0.891737 23 1 0 0.239895 -2.025311 -0.886991 24 1 0 0.239895 -2.025311 0.886991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3209560 0.2280554 0.2139771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0181759777 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.25D-07 NBFU= 307 130 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -688.183440730 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0038 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19487 -19.18540 -19.13228 -19.11639 -10.32390 Alpha occ. eigenvalues -- -10.26665 -10.26465 -10.25760 -10.24459 -10.20360 Alpha occ. eigenvalues -- -10.19663 -10.19530 -10.19055 -10.19027 -1.13589 Alpha occ. eigenvalues -- -1.10262 -1.04368 -1.04142 -0.88291 -0.81102 Alpha occ. eigenvalues -- -0.77648 -0.77242 -0.72861 -0.65448 -0.64174 Alpha occ. eigenvalues -- -0.59893 -0.58304 -0.56644 -0.54201 -0.53183 Alpha occ. eigenvalues -- -0.50857 -0.49472 -0.49189 -0.48737 -0.46709 Alpha occ. eigenvalues -- -0.44896 -0.44753 -0.43187 -0.42754 -0.41015 Alpha occ. eigenvalues -- -0.40968 -0.39309 -0.38869 -0.38397 -0.35771 Alpha occ. eigenvalues -- -0.34473 -0.33248 -0.30349 -0.28189 -0.26193 Alpha occ. eigenvalues -- -0.25155 Alpha virt. eigenvalues -- -0.07049 -0.03693 -0.01655 -0.01323 0.00000 Alpha virt. eigenvalues -- 0.01249 0.01751 0.01769 0.02706 0.02933 Alpha virt. eigenvalues -- 0.03026 0.04153 0.05059 0.05262 0.06020 Alpha virt. eigenvalues -- 0.06351 0.07160 0.07580 0.07782 0.09247 Alpha virt. eigenvalues -- 0.09467 0.10000 0.10918 0.11009 0.11329 Alpha virt. eigenvalues -- 0.12164 0.12710 0.12865 0.13467 0.13693 Alpha virt. eigenvalues -- 0.14454 0.14941 0.15403 0.15692 0.16001 Alpha virt. eigenvalues -- 0.16920 0.17212 0.17746 0.18084 0.18547 Alpha virt. eigenvalues -- 0.19267 0.19667 0.19971 0.20331 0.21088 Alpha virt. eigenvalues -- 0.21361 0.21375 0.21962 0.22166 0.22673 Alpha virt. eigenvalues -- 0.23132 0.23642 0.24266 0.25551 0.25792 Alpha virt. eigenvalues -- 0.26187 0.26492 0.27478 0.27859 0.28205 Alpha virt. eigenvalues -- 0.28271 0.28912 0.29766 0.30846 0.31207 Alpha virt. eigenvalues -- 0.31489 0.32045 0.32363 0.32459 0.33527 Alpha virt. eigenvalues -- 0.34135 0.35226 0.35499 0.36691 0.37536 Alpha virt. eigenvalues -- 0.38373 0.39721 0.40467 0.41062 0.43837 Alpha virt. eigenvalues -- 0.44851 0.45038 0.45657 0.46673 0.47224 Alpha virt. eigenvalues -- 0.48659 0.49414 0.49649 0.50419 0.51044 Alpha virt. eigenvalues -- 0.51387 0.51484 0.52278 0.53459 0.54000 Alpha virt. eigenvalues -- 0.54414 0.55288 0.56104 0.56367 0.58078 Alpha virt. eigenvalues -- 0.58610 0.59508 0.60434 0.60722 0.62102 Alpha virt. eigenvalues -- 0.62361 0.62938 0.63810 0.64628 0.65959 Alpha virt. eigenvalues -- 0.67171 0.67315 0.67951 0.68740 0.68980 Alpha virt. eigenvalues -- 0.69233 0.70389 0.72619 0.73317 0.73944 Alpha virt. eigenvalues -- 0.74752 0.75747 0.76419 0.76930 0.77723 Alpha virt. eigenvalues -- 0.77871 0.78364 0.80137 0.81433 0.81954 Alpha virt. eigenvalues -- 0.83258 0.83554 0.84993 0.86500 0.87005 Alpha virt. eigenvalues -- 0.87634 0.89782 0.90475 0.91896 0.93102 Alpha virt. eigenvalues -- 0.94206 0.95490 0.97865 0.98838 0.99003 Alpha virt. eigenvalues -- 1.01200 1.02486 1.03934 1.05514 1.05943 Alpha virt. eigenvalues -- 1.06902 1.08447 1.08630 1.09165 1.11212 Alpha virt. eigenvalues -- 1.11487 1.12910 1.13595 1.13802 1.15041 Alpha virt. eigenvalues -- 1.16951 1.17625 1.18224 1.19273 1.20143 Alpha virt. eigenvalues -- 1.22043 1.22232 1.23697 1.24479 1.24904 Alpha virt. eigenvalues -- 1.28467 1.28856 1.30375 1.31684 1.32689 Alpha virt. eigenvalues -- 1.33460 1.34057 1.34470 1.36481 1.38424 Alpha virt. eigenvalues -- 1.40946 1.41815 1.43134 1.45624 1.46723 Alpha virt. eigenvalues -- 1.49265 1.51168 1.52429 1.52571 1.54387 Alpha virt. eigenvalues -- 1.54949 1.55812 1.58789 1.59689 1.61485 Alpha virt. eigenvalues -- 1.63127 1.64221 1.66334 1.70359 1.71078 Alpha virt. eigenvalues -- 1.71614 1.73328 1.74441 1.76129 1.77189 Alpha virt. eigenvalues -- 1.78213 1.78363 1.80173 1.83196 1.85872 Alpha virt. eigenvalues -- 1.86056 1.88404 1.92342 1.93501 1.94226 Alpha virt. eigenvalues -- 1.95882 1.98841 2.01298 2.05212 2.06380 Alpha virt. eigenvalues -- 2.07383 2.11891 2.14130 2.14231 2.16591 Alpha virt. eigenvalues -- 2.18842 2.21605 2.24852 2.25846 2.26054 Alpha virt. eigenvalues -- 2.28431 2.32411 2.34301 2.35421 2.36710 Alpha virt. eigenvalues -- 2.40593 2.43901 2.44155 2.47695 2.49432 Alpha virt. eigenvalues -- 2.52763 2.56343 2.56840 2.60915 2.61477 Alpha virt. eigenvalues -- 2.62719 2.64124 2.64966 2.68142 2.70507 Alpha virt. eigenvalues -- 2.73049 2.73423 2.73517 2.73947 2.75955 Alpha virt. eigenvalues -- 2.77277 2.79143 2.80469 2.84494 2.87172 Alpha virt. eigenvalues -- 2.87629 2.88895 2.92821 2.94878 2.96697 Alpha virt. eigenvalues -- 3.00293 3.07192 3.07627 3.09070 3.09930 Alpha virt. eigenvalues -- 3.10040 3.10803 3.12682 3.13287 3.16696 Alpha virt. eigenvalues -- 3.20596 3.20623 3.24024 3.24139 3.27284 Alpha virt. eigenvalues -- 3.28403 3.30452 3.31635 3.33125 3.33797 Alpha virt. eigenvalues -- 3.34784 3.35522 3.36165 3.37532 3.38952 Alpha virt. eigenvalues -- 3.41261 3.42030 3.42863 3.44392 3.46847 Alpha virt. eigenvalues -- 3.47767 3.48471 3.50337 3.51807 3.55070 Alpha virt. eigenvalues -- 3.57019 3.57293 3.58005 3.59764 3.59859 Alpha virt. eigenvalues -- 3.61328 3.62290 3.63327 3.64068 3.67944 Alpha virt. eigenvalues -- 3.69316 3.71187 3.74032 3.76065 3.76639 Alpha virt. eigenvalues -- 3.81318 3.82734 3.86860 3.88475 3.91681 Alpha virt. eigenvalues -- 3.94627 3.94970 3.95915 3.98522 4.03908 Alpha virt. eigenvalues -- 4.05967 4.09790 4.12364 4.15022 4.15628 Alpha virt. eigenvalues -- 4.16836 4.19629 4.23038 4.34221 4.47094 Alpha virt. eigenvalues -- 4.54261 4.67544 4.79418 4.90971 4.96874 Alpha virt. eigenvalues -- 5.01430 5.04454 5.06505 5.23222 5.25968 Alpha virt. eigenvalues -- 5.27480 5.36711 5.50527 5.70688 6.01267 Alpha virt. eigenvalues -- 6.04278 6.07380 6.75989 6.79718 6.86514 Alpha virt. eigenvalues -- 6.87223 6.90570 6.96447 6.97961 6.99143 Alpha virt. eigenvalues -- 7.01684 7.02630 7.09249 7.12648 7.21056 Alpha virt. eigenvalues -- 7.22309 7.24332 7.25180 7.37994 7.45194 Alpha virt. eigenvalues -- 7.49800 7.55366 23.72787 23.95897 23.97488 Alpha virt. eigenvalues -- 23.98959 24.02715 24.04925 24.11534 24.13503 Alpha virt. eigenvalues -- 24.15949 24.19545 49.96204 49.99570 49.99910 Alpha virt. eigenvalues -- 50.05123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.081725 0.416102 0.005163 0.040112 -0.008595 0.027724 2 C 0.416102 8.156632 -2.866975 -0.399653 0.210899 1.141873 3 C 0.005163 -2.866975 8.600862 0.575271 -0.411937 -1.462699 4 O 0.040112 -0.399653 0.575271 8.421304 0.327316 -1.060295 5 C -0.008595 0.210899 -0.411937 0.327316 9.864952 -1.091802 6 C 0.027724 1.141873 -1.462699 -1.060295 -1.091802 15.185832 7 C -0.000683 -0.035040 0.185399 0.040036 0.168865 -1.910720 8 C 0.000411 -0.045753 -0.166615 -0.012703 -1.384113 0.755968 9 C 0.000713 -0.050068 0.146231 0.047150 -0.949626 -1.372827 10 C -0.009124 -1.397121 1.210360 0.473145 -0.450636 -5.004239 11 H 0.000094 -0.006112 0.003844 -0.008229 -0.108698 0.004136 12 H 0.000001 -0.000567 0.001518 -0.000347 0.017533 -0.018124 13 C 0.000028 -0.012975 -0.034911 0.007743 -0.314883 0.288991 14 O -0.000000 -0.000059 -0.000266 0.000030 0.006134 0.013130 15 H -0.000000 0.000029 0.000111 -0.000052 0.023921 -0.014846 16 H 0.000000 0.000204 -0.000041 -0.000768 0.011626 -0.074631 17 H -0.000049 -0.004865 0.003296 0.006282 -0.059763 0.467981 18 O -0.077604 0.002320 0.068048 -0.000650 0.008618 0.007424 19 C -0.019733 0.149353 -0.327170 -0.002761 0.015856 0.023858 20 H 0.002512 -0.006512 0.025182 -0.000000 -0.000217 -0.000053 21 H -0.003246 0.003500 -0.008333 0.000028 -0.000541 -0.000181 22 H -0.003246 0.003500 -0.008333 0.000028 -0.000541 -0.000181 23 H -0.003178 -0.032797 0.441896 -0.029180 -0.086941 -0.032915 24 H -0.003178 -0.032797 0.441896 -0.029180 -0.086941 -0.032915 7 8 9 10 11 12 1 O -0.000683 0.000411 0.000713 -0.009124 0.000094 0.000001 2 C -0.035040 -0.045753 -0.050068 -1.397121 -0.006112 -0.000567 3 C 0.185399 -0.166615 0.146231 1.210360 0.003844 0.001518 4 O 0.040036 -0.012703 0.047150 0.473145 -0.008229 -0.000347 5 C 0.168865 -1.384113 -0.949626 -0.450636 -0.108698 0.017533 6 C -1.910720 0.755968 -1.372827 -5.004239 0.004136 -0.018124 7 C 7.883212 0.179073 -0.389903 -0.057227 -0.010268 0.012124 8 C 0.179073 7.378519 0.450419 -0.906577 0.014087 -0.084671 9 C -0.389903 0.450419 6.676602 1.680892 -0.013380 0.404626 10 C -0.057227 -0.906577 1.680892 10.175223 0.457862 0.007677 11 H -0.010268 0.014087 -0.013380 0.457862 0.577712 -0.006142 12 H 0.012124 -0.084671 0.404626 0.007677 -0.006142 0.575443 13 C 0.189034 -0.556276 -0.478378 -0.020240 0.004542 -0.010580 14 O -0.185084 0.011966 0.060119 0.010739 -0.000009 0.000171 15 H -0.072116 -0.224777 0.183169 0.069263 0.000052 0.008807 16 H 0.428322 -0.030043 0.020668 0.000621 0.000097 -0.000378 17 H -0.131947 0.030108 0.003501 0.034634 -0.000350 0.000097 18 O -0.000760 -0.000646 -0.000459 0.004071 -0.000036 0.000001 19 C -0.000891 -0.000466 -0.002182 -0.035702 -0.000019 0.000001 20 H 0.000003 0.000004 0.000003 0.000425 0.000000 0.000000 21 H -0.000005 -0.000007 0.000003 -0.000034 -0.000000 0.000000 22 H -0.000005 -0.000007 0.000003 -0.000034 -0.000000 0.000000 23 H 0.000186 -0.001885 0.018050 0.071746 -0.001389 0.000047 24 H 0.000186 -0.001885 0.018050 0.071746 -0.001389 0.000047 13 14 15 16 17 18 1 O 0.000028 -0.000000 -0.000000 0.000000 -0.000049 -0.077604 2 C -0.012975 -0.000059 0.000029 0.000204 -0.004865 0.002320 3 C -0.034911 -0.000266 0.000111 -0.000041 0.003296 0.068048 4 O 0.007743 0.000030 -0.000052 -0.000768 0.006282 -0.000650 5 C -0.314883 0.006134 0.023921 0.011626 -0.059763 0.008618 6 C 0.288991 0.013130 -0.014846 -0.074631 0.467981 0.007424 7 C 0.189034 -0.185084 -0.072116 0.428322 -0.131947 -0.000760 8 C -0.556276 0.011966 -0.224777 -0.030043 0.030108 -0.000646 9 C -0.478378 0.060119 0.183169 0.020668 0.003501 -0.000459 10 C -0.020240 0.010739 0.069263 0.000621 0.034634 0.004071 11 H 0.004542 -0.000009 0.000052 0.000097 -0.000350 -0.000036 12 H -0.010580 0.000171 0.008807 -0.000378 0.000097 0.000001 13 C 5.924861 0.415994 0.360052 -0.015178 0.003020 -0.000081 14 O 0.415994 8.150540 -0.068714 0.006599 0.000098 -0.000000 15 H 0.360052 -0.068714 0.656924 0.000251 0.000031 -0.000000 16 H -0.015178 0.006599 0.000251 0.533682 -0.005575 0.000000 17 H 0.003020 0.000098 0.000031 -0.005575 0.547174 -0.000006 18 O -0.000081 -0.000000 -0.000000 0.000000 -0.000006 8.303068 19 C -0.000051 -0.000000 0.000000 0.000001 -0.000013 0.198389 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.044949 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031837 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031837 23 H -0.000481 0.000000 0.000000 -0.000001 0.000109 0.007261 24 H -0.000481 0.000000 0.000000 -0.000001 0.000109 0.007261 19 20 21 22 23 24 1 O -0.019733 0.002512 -0.003246 -0.003246 -0.003178 -0.003178 2 C 0.149353 -0.006512 0.003500 0.003500 -0.032797 -0.032797 3 C -0.327170 0.025182 -0.008333 -0.008333 0.441896 0.441896 4 O -0.002761 -0.000000 0.000028 0.000028 -0.029180 -0.029180 5 C 0.015856 -0.000217 -0.000541 -0.000541 -0.086941 -0.086941 6 C 0.023858 -0.000053 -0.000181 -0.000181 -0.032915 -0.032915 7 C -0.000891 0.000003 -0.000005 -0.000005 0.000186 0.000186 8 C -0.000466 0.000004 -0.000007 -0.000007 -0.001885 -0.001885 9 C -0.002182 0.000003 0.000003 0.000003 0.018050 0.018050 10 C -0.035702 0.000425 -0.000034 -0.000034 0.071746 0.071746 11 H -0.000019 0.000000 -0.000000 -0.000000 -0.001389 -0.001389 12 H 0.000001 0.000000 0.000000 0.000000 0.000047 0.000047 13 C -0.000051 0.000000 -0.000000 -0.000000 -0.000481 -0.000481 14 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H -0.000013 0.000000 0.000000 0.000000 0.000109 0.000109 18 O 0.198389 -0.044949 -0.031837 -0.031837 0.007261 0.007261 19 C 4.869733 0.395718 0.420462 0.420462 -0.000566 -0.000566 20 H 0.395718 0.546392 -0.027818 -0.027818 0.000005 0.000005 21 H 0.420462 -0.027818 0.531185 -0.031640 -0.000050 0.000147 22 H 0.420462 -0.027818 -0.031640 0.531185 0.000147 -0.000050 23 H -0.000566 0.000005 -0.000050 0.000147 0.552983 -0.051522 24 H -0.000566 0.000005 0.000147 -0.000050 -0.051522 0.552983 Mulliken charges: 1 1 O -0.445949 2 C 0.806882 3 C -0.421798 4 O -0.394630 5 C 0.299517 6 C 0.159510 7 C -0.291793 8 C 0.595868 9 C -0.453374 10 C -0.387468 11 H 0.093595 12 H 0.092716 13 C 0.250251 14 O -0.421387 15 H 0.077896 16 H 0.124542 17 H 0.106128 18 O -0.417597 19 C -0.103711 20 H 0.137119 21 H 0.148368 22 H 0.148368 23 H 0.148473 24 H 0.148473 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.445949 2 C 0.806882 3 C -0.124852 4 O -0.394630 5 C 0.299517 6 C 0.265639 7 C -0.167251 8 C 0.595868 9 C -0.360658 10 C -0.293873 13 C 0.328146 14 O -0.421387 18 O -0.417597 19 C 0.330143 Electronic spatial extent (au): = 4732.7791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2182 Y= -6.4875 Z= 0.0000 Tot= 6.6009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.2910 YY= -89.6523 ZZ= -81.8401 XY= -6.0576 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6368 YY= -4.7245 ZZ= 3.0877 XY= -6.0576 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2992 YYY= -293.7322 ZZZ= 0.0000 XYY= -104.6895 XXY= -11.4613 XXZ= 0.0000 XZZ= -9.1824 YZZ= -15.1868 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1448.0754 YYYY= -5009.7535 ZZZZ= -98.6100 XXXY= -1002.7899 XXXZ= 0.0000 YYYX= -1121.3510 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1017.8557 XXZZ= -258.3360 YYZZ= -775.0580 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -322.1225 N-N= 8.150181759777D+02 E-N=-3.238787762575D+03 KE= 6.855461847796D+02 Symmetry A' KE= 6.581094046687D+02 Symmetry A" KE= 2.743678011095D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000350491 -0.000000000 0.008844665 2 6 0.003138482 -0.000000000 -0.014844240 3 6 0.003734485 -0.000000000 -0.002862991 4 8 -0.003541428 -0.000000000 0.001839177 5 6 0.000036251 0.000000000 -0.000190720 6 6 -0.000372600 0.000000000 0.000951319 7 6 -0.000389387 0.000000000 0.000629529 8 6 -0.003900729 0.000000000 0.000250900 9 6 0.001576653 -0.000000000 -0.001943538 10 6 0.000134674 0.000000000 -0.000979476 11 1 -0.000364471 -0.000000000 0.000076244 12 1 0.000438288 -0.000000000 0.000306988 13 6 0.012818462 0.000000000 -0.006810763 14 8 -0.009597423 0.000000000 0.005508963 15 1 -0.000077286 0.000000000 0.001843401 16 1 0.000723891 0.000000000 0.000840066 17 1 -0.000691433 -0.000000000 0.000231989 18 8 -0.006262606 -0.000000000 0.004749996 19 6 0.002645416 -0.000000000 0.000899155 20 1 -0.000126930 -0.000000000 0.000598570 21 1 0.000148220 -0.000252210 -0.000732066 22 1 0.000148220 0.000252210 -0.000732066 23 1 0.000065871 -0.000434884 0.000762449 24 1 0.000065871 0.000434884 0.000762449 ------------------------------------------------------------------- Cartesian Forces: Max 0.014844240 RMS 0.003296198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011053131 RMS 0.001706024 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00540 0.01034 0.01075 0.01248 0.01248 Eigenvalues --- 0.01475 0.01826 0.02065 0.02101 0.02153 Eigenvalues --- 0.02167 0.02194 0.02203 0.02210 0.02262 Eigenvalues --- 0.02273 0.02547 0.06505 0.07574 0.10186 Eigenvalues --- 0.10660 0.11159 0.13843 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22060 0.22969 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30652 0.32965 0.34379 Eigenvalues --- 0.34379 0.34980 0.34980 0.35326 0.35471 Eigenvalues --- 0.35662 0.35682 0.35978 0.36521 0.38686 Eigenvalues --- 0.41574 0.42432 0.43011 0.45421 0.45594 Eigenvalues --- 0.46787 0.49065 0.53576 0.58264 0.95222 Eigenvalues --- 1.02112 RFO step: Lambda=-5.12158515D-04 EMin= 5.40335773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00692469 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 1.89D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27805 -0.00884 0.00000 -0.00866 -0.00866 2.26939 R2 2.86682 0.00125 0.00000 0.00406 0.00406 2.87088 R3 2.52341 0.00557 0.00000 0.00955 0.00955 2.53296 R4 2.67656 -0.00409 0.00000 -0.00951 -0.00951 2.66705 R5 2.06695 0.00080 0.00000 0.00231 0.00231 2.06926 R6 2.06695 0.00080 0.00000 0.00231 0.00231 2.06926 R7 2.56420 0.00061 0.00000 0.00114 0.00114 2.56534 R8 2.65539 -0.00127 0.00000 -0.00277 -0.00277 2.65262 R9 2.63990 -0.00031 0.00000 -0.00056 -0.00056 2.63934 R10 2.60119 0.00055 0.00000 0.00106 0.00106 2.60226 R11 2.04582 -0.00010 0.00000 -0.00028 -0.00028 2.04553 R12 2.65565 -0.00125 0.00000 -0.00291 -0.00291 2.65274 R13 2.04614 0.00004 0.00000 0.00010 0.00010 2.04624 R14 2.63824 -0.00205 0.00000 -0.00449 -0.00449 2.63376 R15 2.76574 0.00312 0.00000 0.00852 0.00852 2.77427 R16 2.62440 0.00116 0.00000 0.00248 0.00248 2.62688 R17 2.04917 0.00037 0.00000 0.00105 0.00105 2.05022 R18 2.04116 0.00033 0.00000 0.00091 0.00091 2.04207 R19 2.30615 -0.01105 0.00000 -0.01160 -0.01160 2.29455 R20 2.09113 0.00184 0.00000 0.00557 0.00557 2.09669 R21 2.73378 -0.00249 0.00000 -0.00643 -0.00643 2.72736 R22 2.05148 0.00052 0.00000 0.00147 0.00147 2.05295 R23 2.05707 0.00020 0.00000 0.00056 0.00056 2.05763 R24 2.05707 0.00020 0.00000 0.00056 0.00056 2.05763 A1 2.19622 0.00099 0.00000 0.00395 0.00395 2.20017 A2 2.18161 0.00019 0.00000 0.00077 0.00077 2.18237 A3 1.90536 -0.00118 0.00000 -0.00472 -0.00472 1.90064 A4 1.89342 0.00039 0.00000 0.00249 0.00248 1.89590 A5 1.89563 0.00008 0.00000 0.00109 0.00109 1.89672 A6 1.89563 0.00008 0.00000 0.00109 0.00109 1.89672 A7 1.94329 -0.00013 0.00000 -0.00032 -0.00032 1.94297 A8 1.94329 -0.00013 0.00000 -0.00032 -0.00032 1.94297 A9 1.89151 -0.00029 0.00000 -0.00395 -0.00395 1.88756 A10 2.07155 -0.00015 0.00000 -0.00062 -0.00062 2.07093 A11 2.00987 -0.00014 0.00000 -0.00066 -0.00066 2.00921 A12 2.17342 0.00099 0.00000 0.00384 0.00384 2.17727 A13 2.09989 -0.00085 0.00000 -0.00318 -0.00318 2.09671 A14 2.09399 0.00028 0.00000 0.00119 0.00119 2.09519 A15 2.07147 -0.00088 0.00000 -0.00520 -0.00520 2.06627 A16 2.11773 0.00060 0.00000 0.00401 0.00401 2.12173 A17 2.10217 0.00049 0.00000 0.00178 0.00178 2.10395 A18 2.10023 0.00089 0.00000 0.00618 0.00618 2.10641 A19 2.08078 -0.00138 0.00000 -0.00795 -0.00795 2.07283 A20 2.07695 -0.00040 0.00000 -0.00202 -0.00202 2.07494 A21 2.12363 -0.00118 0.00000 -0.00452 -0.00452 2.11911 A22 2.08260 0.00158 0.00000 0.00653 0.00653 2.08914 A23 2.11613 0.00025 0.00000 0.00100 0.00100 2.11713 A24 2.08616 -0.00052 0.00000 -0.00295 -0.00295 2.08321 A25 2.08089 0.00027 0.00000 0.00195 0.00195 2.08285 A26 2.07722 0.00023 0.00000 0.00124 0.00124 2.07846 A27 2.11901 -0.00029 0.00000 -0.00175 -0.00175 2.11726 A28 2.08695 0.00007 0.00000 0.00051 0.00051 2.08746 A29 2.18736 -0.00071 0.00000 -0.00322 -0.00322 2.18414 A30 2.00260 0.00018 0.00000 0.00054 0.00054 2.00314 A31 2.09322 0.00053 0.00000 0.00268 0.00268 2.09590 A32 2.03304 -0.00352 0.00000 -0.01407 -0.01407 2.01897 A33 1.83799 -0.00024 0.00000 -0.00050 -0.00050 1.83749 A34 1.92086 0.00011 0.00000 0.00012 0.00012 1.92098 A35 1.92086 0.00011 0.00000 0.00012 0.00012 1.92098 A36 1.93137 0.00044 0.00000 0.00375 0.00375 1.93512 A37 1.93137 0.00044 0.00000 0.00375 0.00375 1.93512 A38 1.92001 -0.00080 0.00000 -0.00689 -0.00689 1.91312 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11471 -0.00013 0.00000 -0.00175 -0.00175 -2.11646 D3 2.11471 0.00013 0.00000 0.00175 0.00175 2.11646 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02688 -0.00013 0.00000 -0.00175 -0.00175 1.02513 D6 -1.02688 0.00013 0.00000 0.00175 0.00175 -1.02513 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05651 0.00027 0.00000 0.00274 0.00274 -1.05377 D11 1.05651 -0.00027 0.00000 -0.00274 -0.00274 1.05377 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05945 0.00043 0.00000 0.00422 0.00421 -1.05523 D44 1.05945 -0.00043 0.00000 -0.00422 -0.00421 1.05523 Item Value Threshold Converged? Maximum Force 0.011053 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.027263 0.001800 NO RMS Displacement 0.006931 0.001200 NO Predicted change in Energy=-2.564094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.010445 0.000000 0.001846 2 6 0 -0.003822 -0.000000 1.202737 3 6 0 1.229208 -0.000000 2.090217 4 8 0 2.376367 0.000000 1.268074 5 6 0 3.599433 0.000000 1.857116 6 6 0 4.687771 0.000000 0.970601 7 6 0 5.975164 0.000000 1.459375 8 6 0 6.213071 0.000000 2.842838 9 6 0 5.124493 -0.000000 3.713161 10 6 0 3.818696 -0.000000 3.236475 11 1 0 2.995061 -0.000000 3.936018 12 1 0 5.299514 -0.000000 4.783881 13 6 0 7.577501 0.000000 3.384677 14 8 0 8.593530 0.000000 2.719827 15 1 0 7.637749 0.000000 4.492562 16 1 0 6.822335 0.000000 0.784976 17 1 0 4.485378 0.000000 -0.092757 18 8 0 -1.096994 -0.000000 1.978372 19 6 0 -2.359722 -0.000000 1.279442 20 1 0 -3.117717 -0.000000 2.057680 21 1 0 -2.442353 0.889824 0.657363 22 1 0 -2.442353 -0.889824 0.657363 23 1 0 1.199266 -0.886717 2.731992 24 1 0 1.199266 0.886717 2.731992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200909 0.000000 3 C 2.428586 1.519204 0.000000 4 O 2.701889 2.381086 1.411345 0.000000 5 C 4.058725 3.662193 2.381660 1.357520 0.000000 6 C 4.797053 4.697332 3.635272 2.330467 1.403706 7 C 6.160512 5.984492 4.787699 3.603878 2.408796 8 C 6.841300 6.429595 5.040370 4.147310 2.793341 9 C 6.335727 5.709802 4.219857 3.678402 2.402230 10 C 5.012498 4.329865 2.831847 2.440269 1.396677 11 H 4.950836 4.057601 2.554451 2.738742 2.164971 12 H 7.145874 6.399216 4.880903 4.572274 3.384705 13 C 8.307856 7.889063 6.478924 5.615318 4.261275 14 O 9.023070 8.730178 7.391187 6.384410 5.068064 15 H 8.869126 8.319648 6.844024 6.170856 4.822196 16 H 6.877512 6.838928 5.743407 4.472137 3.396555 17 H 4.496818 4.672389 3.920207 2.509938 2.141706 18 O 2.255491 1.340386 2.328889 3.545244 4.697992 19 C 2.674202 2.357149 3.679372 4.736103 5.987089 20 H 3.725801 3.229128 4.347046 5.550535 6.720143 21 H 2.671267 2.652481 4.040448 4.938099 6.223695 22 H 2.671267 2.652481 4.040448 4.938099 6.223695 23 H 3.115022 2.138295 1.095006 2.077231 2.704159 24 H 3.115022 2.138295 1.095006 2.077231 2.704159 6 7 8 9 10 6 C 0.000000 7 C 1.377055 0.000000 8 C 2.414915 1.403770 0.000000 9 C 2.777114 2.408982 1.393723 0.000000 10 C 2.426824 2.794359 2.426516 1.390084 0.000000 11 H 3.414523 3.874891 3.398622 2.141061 1.080618 12 H 3.862037 3.392468 2.145281 1.084930 2.141796 13 C 3.765409 2.504849 1.468080 2.474904 3.761725 14 O 4.279573 2.905955 2.383635 3.608453 4.802704 15 H 4.594189 3.458961 2.179746 2.631335 4.020314 16 H 2.142620 1.082826 2.146160 3.384810 3.877073 17 H 1.082448 2.151413 3.406266 3.859208 3.395328 18 O 5.871891 7.091176 7.361002 6.458822 5.074133 19 C 7.054257 8.336829 8.714183 7.869972 6.480959 20 H 7.880824 9.112544 9.363764 8.406821 7.035864 21 H 7.192258 8.502330 8.971313 8.208949 6.829666 22 H 7.192258 8.502330 8.971313 8.208949 6.829666 23 H 4.007297 5.021456 5.092818 4.142024 2.811082 24 H 4.007297 5.021456 5.092818 4.142024 2.811082 11 12 13 14 15 11 H 0.000000 12 H 2.455479 0.000000 13 C 4.615488 2.673386 0.000000 14 O 5.729046 3.887268 1.214224 0.000000 15 H 4.675927 2.356313 1.109521 2.013977 0.000000 16 H 4.957529 4.279045 2.707162 2.623124 3.796195 17 H 4.295588 4.944130 4.653362 4.978709 5.564404 18 O 4.536220 6.984711 8.787750 9.718848 9.089383 19 C 5.977550 8.422885 10.157776 11.047553 10.501122 20 H 6.394858 8.847709 10.777226 11.729950 11.027633 21 H 6.411461 8.817961 10.422452 11.262160 10.821691 22 H 6.411461 8.817961 10.422452 11.262160 10.821691 23 H 2.336841 4.669962 6.472568 7.447251 6.733493 24 H 2.336841 4.669962 6.472568 7.447251 6.733493 16 17 18 19 20 16 H 0.000000 17 H 2.496354 0.000000 18 O 8.008743 5.954196 0.000000 19 C 9.195361 6.981284 1.443255 0.000000 20 H 10.021198 7.901356 2.022279 1.086375 0.000000 21 H 9.308196 7.024808 2.084908 1.088851 1.791309 22 H 9.308196 7.024808 2.084908 1.088851 1.791309 23 H 6.016315 4.423122 2.574300 3.944942 4.458397 24 H 6.016315 4.423122 2.574300 3.944942 4.458397 21 22 23 24 21 H 0.000000 22 H 1.779648 0.000000 23 H 4.552096 4.191120 0.000000 24 H 4.191120 4.552096 1.773433 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.698793 -2.510655 0.000000 2 6 0 -1.534376 -2.804452 0.000000 3 6 0 -0.366831 -1.832433 0.000000 4 8 0 -0.876093 -0.516171 0.000000 5 6 0 0.000000 0.520807 -0.000000 6 6 0 -0.586295 1.796208 -0.000000 7 6 0 0.208795 2.920537 -0.000000 8 6 0 1.607805 2.805039 -0.000000 9 6 0 2.178361 1.533453 -0.000000 10 6 0 1.390375 0.388283 -0.000000 11 1 0 1.861808 -0.584078 0.000000 12 1 0 3.258837 1.435249 -0.000000 13 6 0 2.473533 3.990692 -0.000000 14 8 0 2.083789 5.140666 -0.000000 15 1 0 3.561302 3.772068 -0.000000 16 1 0 -0.232408 3.909401 -0.000000 17 1 0 -1.666486 1.866069 -0.000000 18 8 0 -1.056650 -4.056814 0.000000 19 6 0 -2.049057 -5.104725 0.000000 20 1 0 -1.485019 -6.033203 0.000000 21 1 0 -2.672040 -5.029219 0.889824 22 1 0 -2.672040 -5.029219 -0.889824 23 1 0 0.247082 -2.021861 -0.886717 24 1 0 0.247082 -2.021861 0.886717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3279751 0.2280593 0.2140082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.3509525582 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.43D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262432/Gau-231233.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002155 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (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') 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) = -688.183762419 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000183496 0.000000000 0.002894163 2 6 0.003012256 0.000000000 -0.005198291 3 6 0.001532931 -0.000000000 -0.000842334 4 8 -0.001238399 -0.000000000 0.000594183 5 6 0.000618661 -0.000000000 0.000131674 6 6 0.000384130 0.000000000 0.000119244 7 6 -0.000005165 0.000000000 -0.000411073 8 6 -0.002310231 -0.000000000 0.000329226 9 6 0.000463451 -0.000000000 -0.000312966 10 6 -0.000287989 -0.000000000 -0.000137754 11 1 -0.000013300 -0.000000000 0.000081063 12 1 -0.000077014 0.000000000 0.000112263 13 6 0.004450619 0.000000000 -0.002031199 14 8 -0.002585675 0.000000000 0.001484005 15 1 -0.000370593 0.000000000 0.000547219 16 1 0.000190830 -0.000000000 0.000081616 17 1 -0.000110175 0.000000000 -0.000050225 18 8 -0.002845096 0.000000000 0.001991026 19 6 0.000670071 0.000000000 0.000826442 20 1 -0.000174179 0.000000000 -0.000173547 21 1 -0.000248301 -0.000055546 -0.000274639 22 1 -0.000248301 0.000055546 -0.000274639 23 1 -0.000312518 -0.000040329 0.000257272 24 1 -0.000312518 0.000040329 0.000257272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198291 RMS 0.001197492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003533064 RMS 0.000586531 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.22D-04 DEPred=-2.56D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0454D-01 1.0778D-01 Trust test= 1.25D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.01033 0.01075 0.01248 0.01248 Eigenvalues --- 0.01475 0.01826 0.02065 0.02102 0.02153 Eigenvalues --- 0.02167 0.02195 0.02204 0.02210 0.02262 Eigenvalues --- 0.02273 0.02547 0.06476 0.07463 0.10135 Eigenvalues --- 0.10650 0.11270 0.13857 0.15231 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16417 0.21992 0.22018 0.22071 0.22946 Eigenvalues --- 0.23540 0.24343 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26872 0.30617 0.32197 0.34061 Eigenvalues --- 0.34379 0.34808 0.34980 0.35077 0.35358 Eigenvalues --- 0.35493 0.35667 0.35690 0.35984 0.39057 Eigenvalues --- 0.41424 0.41819 0.42565 0.45483 0.45556 Eigenvalues --- 0.46644 0.49316 0.52943 0.53879 0.88144 Eigenvalues --- 0.99944 RFO step: Lambda=-5.83835615D-05 EMin= 5.40335773D-03 Quartic linear search produced a step of 0.33546. Iteration 1 RMS(Cart)= 0.00284401 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 9.20D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26939 -0.00289 -0.00290 -0.00186 -0.00476 2.26463 R2 2.87088 0.00014 0.00136 -0.00033 0.00104 2.87192 R3 2.53296 0.00353 0.00320 0.00596 0.00916 2.54212 R4 2.66705 -0.00104 -0.00319 -0.00108 -0.00427 2.66278 R5 2.06926 0.00019 0.00078 0.00022 0.00100 2.07026 R6 2.06926 0.00019 0.00078 0.00022 0.00100 2.07026 R7 2.56534 0.00029 0.00038 0.00046 0.00085 2.56619 R8 2.65262 0.00010 -0.00093 0.00093 0.00001 2.65262 R9 2.63934 -0.00012 -0.00019 -0.00022 -0.00041 2.63893 R10 2.60226 -0.00029 0.00036 -0.00100 -0.00065 2.60161 R11 2.04553 0.00007 -0.00010 0.00033 0.00023 2.04576 R12 2.65274 0.00007 -0.00098 0.00086 -0.00011 2.65263 R13 2.04624 0.00010 0.00003 0.00035 0.00038 2.04662 R14 2.63376 -0.00042 -0.00151 -0.00022 -0.00173 2.63203 R15 2.77427 0.00139 0.00286 0.00316 0.00602 2.78028 R16 2.62688 -0.00001 0.00083 -0.00060 0.00024 2.62711 R17 2.05022 0.00010 0.00035 0.00013 0.00049 2.05071 R18 2.04207 0.00006 0.00030 0.00003 0.00033 2.04241 R19 2.29455 -0.00298 -0.00389 -0.00159 -0.00548 2.28907 R20 2.09669 0.00053 0.00187 0.00087 0.00274 2.09943 R21 2.72736 -0.00005 -0.00216 0.00128 -0.00088 2.72648 R22 2.05295 -0.00000 0.00049 -0.00034 0.00015 2.05310 R23 2.05763 0.00013 0.00019 0.00037 0.00056 2.05819 R24 2.05763 0.00013 0.00019 0.00037 0.00056 2.05819 A1 2.20017 0.00043 0.00133 0.00142 0.00275 2.20292 A2 2.18237 -0.00002 0.00026 -0.00027 -0.00002 2.18236 A3 1.90064 -0.00042 -0.00158 -0.00115 -0.00273 1.89791 A4 1.89590 -0.00002 0.00083 -0.00020 0.00063 1.89653 A5 1.89672 -0.00020 0.00037 -0.00271 -0.00235 1.89437 A6 1.89672 -0.00020 0.00037 -0.00271 -0.00235 1.89437 A7 1.94297 0.00025 -0.00011 0.00348 0.00337 1.94633 A8 1.94297 0.00025 -0.00011 0.00348 0.00337 1.94633 A9 1.88756 -0.00012 -0.00132 -0.00162 -0.00295 1.88461 A10 2.07093 0.00012 -0.00021 0.00077 0.00057 2.07150 A11 2.00921 0.00010 -0.00022 0.00060 0.00038 2.00958 A12 2.17727 -0.00030 0.00129 -0.00256 -0.00127 2.17599 A13 2.09671 0.00021 -0.00107 0.00196 0.00090 2.09761 A14 2.09519 -0.00011 0.00040 -0.00078 -0.00038 2.09480 A15 2.06627 -0.00005 -0.00174 0.00061 -0.00114 2.06513 A16 2.12173 0.00015 0.00134 0.00017 0.00152 2.12325 A17 2.10395 -0.00019 0.00060 -0.00152 -0.00093 2.10302 A18 2.10641 0.00028 0.00207 0.00069 0.00276 2.10917 A19 2.07283 -0.00009 -0.00267 0.00083 -0.00184 2.07099 A20 2.07494 0.00035 -0.00068 0.00234 0.00166 2.07660 A21 2.11911 -0.00072 -0.00151 -0.00283 -0.00434 2.11477 A22 2.08914 0.00037 0.00219 0.00049 0.00268 2.09182 A23 2.11713 -0.00013 0.00033 -0.00100 -0.00067 2.11647 A24 2.08321 0.00016 -0.00099 0.00187 0.00088 2.08409 A25 2.08285 -0.00003 0.00066 -0.00087 -0.00022 2.08263 A26 2.07846 -0.00013 0.00041 -0.00100 -0.00058 2.07788 A27 2.11726 0.00012 -0.00059 0.00121 0.00063 2.11789 A28 2.08746 0.00001 0.00017 -0.00021 -0.00004 2.08742 A29 2.18414 0.00001 -0.00108 0.00082 -0.00027 2.18387 A30 2.00314 -0.00043 0.00018 -0.00366 -0.00348 1.99967 A31 2.09590 0.00041 0.00090 0.00284 0.00374 2.09965 A32 2.01897 0.00024 -0.00472 0.00449 -0.00023 2.01874 A33 1.83749 0.00029 -0.00017 0.00273 0.00256 1.84004 A34 1.92098 0.00033 0.00004 0.00263 0.00266 1.92364 A35 1.92098 0.00033 0.00004 0.00263 0.00266 1.92364 A36 1.93512 -0.00022 0.00126 -0.00251 -0.00126 1.93386 A37 1.93512 -0.00022 0.00126 -0.00251 -0.00126 1.93386 A38 1.91312 -0.00046 -0.00231 -0.00266 -0.00498 1.90814 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -2.11646 -0.00018 -0.00059 -0.00248 -0.00306 -2.11952 D3 2.11646 0.00018 0.00059 0.00248 0.00306 2.11952 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02513 -0.00018 -0.00059 -0.00248 -0.00306 1.02208 D6 -1.02513 0.00018 0.00059 0.00248 0.00306 -1.02208 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05377 -0.00010 0.00092 -0.00136 -0.00044 -1.05421 D11 1.05377 0.00010 -0.00092 0.00136 0.00044 1.05421 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -1.05523 0.00007 0.00141 -0.00004 0.00138 -1.05385 D44 1.05523 -0.00007 -0.00141 0.00004 -0.00138 1.05385 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.008665 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-5.134481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011054 -0.000000 -0.000201 2 6 0 -0.001491 -0.000000 1.198152 3 6 0 1.231734 -0.000000 2.086300 4 8 0 2.377808 0.000000 1.266524 5 6 0 3.601070 0.000000 1.856189 6 6 0 4.690053 0.000000 0.970461 7 6 0 5.976585 0.000000 1.460538 8 6 0 6.211669 0.000000 2.844423 9 6 0 5.123480 0.000000 3.713771 10 6 0 3.818062 -0.000000 3.235687 11 1 0 2.993597 -0.000000 3.934524 12 1 0 5.297202 -0.000000 4.784962 13 6 0 7.580308 0.000000 3.384278 14 8 0 8.592199 0.000000 2.718407 15 1 0 7.639342 0.000000 4.493680 16 1 0 6.826517 0.000000 0.789297 17 1 0 4.487201 0.000000 -0.092934 18 8 0 -1.096707 -0.000000 1.979278 19 6 0 -2.360574 -0.000000 1.283374 20 1 0 -3.118888 -0.000000 2.061413 21 1 0 -2.446641 0.888501 0.659355 22 1 0 -2.446641 -0.888501 0.659355 23 1 0 1.197782 -0.886195 2.729497 24 1 0 1.197782 0.886195 2.729497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198391 0.000000 3 C 2.428581 1.519753 0.000000 4 O 2.703933 2.380281 1.409084 0.000000 5 C 4.061235 3.662166 2.380485 1.357968 0.000000 6 C 4.800270 4.697066 3.633878 2.331123 1.403708 7 C 6.163245 5.983832 4.785937 3.604004 2.408238 8 C 6.842088 6.427563 5.037312 4.145873 2.791386 9 C 6.336957 5.709086 4.218335 3.678007 2.401738 10 C 5.013292 4.329034 2.830227 2.439659 1.396460 11 H 4.950757 4.056881 2.553448 2.738142 2.165295 12 H 7.146703 6.398543 4.879632 4.571900 3.384461 13 C 8.311647 7.890680 6.479903 5.617018 4.262557 14 O 9.022571 8.727123 7.387558 6.381741 5.065055 15 H 8.872628 8.321228 6.844919 6.172380 4.823277 16 H 6.883000 6.840238 5.743154 4.474233 3.397317 17 H 4.499211 4.670681 3.917541 2.509516 2.141100 18 O 2.257649 1.345234 2.330899 3.546867 4.699390 19 C 2.677277 2.360622 3.680946 4.738412 5.989101 20 H 3.729461 3.234716 4.350693 5.553874 6.723092 21 H 2.675169 2.656783 4.044261 4.943014 6.228696 22 H 2.675169 2.656783 4.044261 4.943014 6.228696 23 H 3.114142 2.137432 1.095535 2.078002 2.706253 24 H 3.114142 2.137432 1.095535 2.078002 2.706253 6 7 8 9 10 6 C 0.000000 7 C 1.376713 0.000000 8 C 2.413928 1.403711 0.000000 9 C 2.777338 2.409325 1.392810 0.000000 10 C 2.427266 2.794706 2.425375 1.390209 0.000000 11 H 3.415207 3.875414 3.397692 2.141293 1.080794 12 H 3.862519 3.393135 2.145214 1.085187 2.141987 13 C 3.765646 2.504537 1.471263 2.478824 3.765180 14 O 4.275752 2.902356 2.383863 3.608706 4.802079 15 H 4.594712 3.459005 2.181352 2.633974 4.023025 16 H 2.144131 1.083027 2.145129 3.384210 3.877580 17 H 1.082570 2.152101 3.406150 3.859515 3.395212 18 O 5.874037 7.092288 7.359405 6.457491 5.072821 19 C 7.057568 8.339042 8.713222 7.868793 6.479743 20 H 7.884779 9.115300 9.363355 8.406362 7.035637 21 H 7.198515 8.507765 8.973867 8.211310 6.831795 22 H 7.198515 8.507765 8.973867 8.211310 6.831795 23 H 4.009428 5.023202 5.092899 4.143096 2.812017 24 H 4.009428 5.023202 5.092899 4.143096 2.812017 11 12 13 14 15 11 H 0.000000 12 H 2.455573 0.000000 13 C 4.619599 2.678525 0.000000 14 O 5.729161 3.889429 1.211324 0.000000 15 H 4.679274 2.360183 1.110972 2.014828 0.000000 16 H 4.958198 4.278334 2.702244 2.615167 3.792511 17 H 4.295495 4.944692 4.653850 4.975404 5.565342 18 O 4.533605 6.982402 8.790030 9.717058 9.090697 19 C 5.974592 8.420371 10.160460 11.046382 10.502590 20 H 6.393045 8.845806 10.780667 11.729501 11.029752 21 H 6.411891 8.819136 10.428535 11.264329 10.826751 22 H 6.411891 8.819136 10.428535 11.264329 10.826751 23 H 2.337174 4.670709 6.476938 7.447340 6.737312 24 H 2.337174 4.670709 6.476938 7.447340 6.737312 16 17 18 19 20 16 H 0.000000 17 H 2.500147 0.000000 18 O 8.012087 5.956013 0.000000 19 C 9.200368 6.984716 1.442790 0.000000 20 H 10.026433 7.905302 2.023849 1.086455 0.000000 21 H 9.316533 7.030899 2.086612 1.089147 1.790842 22 H 9.316533 7.030899 2.086612 1.089147 1.790842 23 H 6.019334 4.423996 2.571546 3.941892 4.457053 24 H 6.019334 4.423996 2.571546 3.941892 4.457053 21 22 23 24 21 H 0.000000 22 H 1.777002 0.000000 23 H 4.551577 4.191337 0.000000 24 H 4.191337 4.551577 1.772390 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.701362 -2.510441 -0.000000 2 6 0 -1.538757 -2.801111 -0.000000 3 6 0 -0.370220 -1.829426 -0.000000 4 8 0 -0.877060 -0.514653 -0.000000 5 6 0 0.000000 0.522093 0.000000 6 6 0 -0.584982 1.798100 -0.000000 7 6 0 0.211495 2.921026 0.000000 8 6 0 1.610173 2.802264 0.000000 9 6 0 2.179495 1.531125 0.000000 10 6 0 1.389902 0.386912 0.000000 11 1 0 1.860146 -0.586220 0.000000 12 1 0 3.260073 1.431215 0.000000 13 6 0 2.475394 3.992225 0.000000 14 8 0 2.083977 5.138567 0.000000 15 1 0 3.564262 3.771714 0.000000 16 1 0 -0.225656 3.911908 0.000000 17 1 0 -1.665303 1.867855 -0.000000 18 8 0 -1.056608 -4.056973 -0.000000 19 6 0 -2.046688 -5.106441 -0.000000 20 1 0 -1.483206 -6.035350 -0.000000 21 1 0 -2.672387 -5.033586 0.888501 22 1 0 -2.672387 -5.033586 -0.888501 23 1 0 0.244008 -2.023280 -0.886195 24 1 0 0.244008 -2.023280 0.886195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3247986 0.2280543 0.2139894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.3088331089 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.49D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262432/Gau-231233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000164 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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') 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) = -688.183815868 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000219411 -0.000000000 -0.000175111 2 6 0.000892368 0.000000000 -0.000367835 3 6 -0.000096153 -0.000000000 0.000064538 4 8 -0.000299365 -0.000000000 0.000044238 5 6 0.000364664 0.000000000 0.000204709 6 6 -0.000062172 0.000000000 -0.000155758 7 6 0.000137135 -0.000000000 -0.000110762 8 6 -0.000341533 0.000000000 0.000117500 9 6 0.000281961 -0.000000000 0.000160963 10 6 -0.000238565 -0.000000000 -0.000064088 11 1 0.000060681 -0.000000000 -0.000044851 12 1 -0.000042590 -0.000000000 -0.000044046 13 6 -0.000341763 0.000000000 0.000402981 14 8 0.000556151 0.000000000 -0.000339606 15 1 -0.000086420 -0.000000000 -0.000062575 16 1 -0.000066780 -0.000000000 -0.000019779 17 1 0.000014883 0.000000000 -0.000009755 18 8 -0.000896399 0.000000000 0.000305465 19 6 0.000444210 0.000000000 0.000105349 20 1 0.000045036 0.000000000 -0.000026004 21 1 -0.000017496 0.000097183 0.000032817 22 1 -0.000017496 -0.000097183 0.000032817 23 1 -0.000035474 0.000045069 -0.000025602 24 1 -0.000035474 -0.000045069 -0.000025602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896399 RMS 0.000220911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651266 RMS 0.000123916 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.34D-05 DEPred=-5.13D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2327D-02 Trust test= 1.04D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00540 0.01031 0.01075 0.01248 0.01248 Eigenvalues --- 0.01475 0.01827 0.02065 0.02101 0.02153 Eigenvalues --- 0.02167 0.02195 0.02204 0.02210 0.02262 Eigenvalues --- 0.02274 0.02547 0.06467 0.07455 0.10233 Eigenvalues --- 0.10621 0.11159 0.13860 0.15047 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16375 0.21847 0.22030 0.22039 0.22103 Eigenvalues --- 0.22989 0.24392 0.25000 0.25000 0.25000 Eigenvalues --- 0.25272 0.26868 0.30789 0.32221 0.33782 Eigenvalues --- 0.34379 0.34535 0.34980 0.35073 0.35356 Eigenvalues --- 0.35484 0.35668 0.35690 0.35997 0.38890 Eigenvalues --- 0.41546 0.41701 0.42616 0.45504 0.45544 Eigenvalues --- 0.46504 0.49265 0.51749 0.54005 0.95505 Eigenvalues --- 0.99861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.24991517D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09436 -0.09436 Iteration 1 RMS(Cart)= 0.00062401 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.50D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26463 0.00018 -0.00045 0.00034 -0.00011 2.26452 R2 2.87192 -0.00013 0.00010 -0.00046 -0.00036 2.87156 R3 2.54212 0.00062 0.00086 0.00070 0.00157 2.54369 R4 2.66278 -0.00010 -0.00040 -0.00012 -0.00052 2.66226 R5 2.07026 -0.00005 0.00009 -0.00018 -0.00008 2.07018 R6 2.07026 -0.00005 0.00009 -0.00018 -0.00008 2.07018 R7 2.56619 0.00023 0.00008 0.00041 0.00049 2.56668 R8 2.65262 0.00005 0.00000 0.00007 0.00007 2.65269 R9 2.63893 -0.00006 -0.00004 -0.00013 -0.00017 2.63876 R10 2.60161 0.00002 -0.00006 0.00011 0.00005 2.60166 R11 2.04576 0.00001 0.00002 0.00000 0.00002 2.04578 R12 2.65263 0.00016 -0.00001 0.00035 0.00034 2.65297 R13 2.04662 -0.00004 0.00004 -0.00014 -0.00010 2.04652 R14 2.63203 -0.00008 -0.00016 -0.00015 -0.00031 2.63172 R15 2.78028 0.00012 0.00057 0.00010 0.00067 2.78096 R16 2.62711 0.00010 0.00002 0.00024 0.00027 2.62738 R17 2.05071 -0.00005 0.00005 -0.00016 -0.00012 2.05059 R18 2.04241 -0.00008 0.00003 -0.00023 -0.00019 2.04221 R19 2.28907 0.00065 -0.00052 0.00087 0.00036 2.28943 R20 2.09943 -0.00007 0.00026 -0.00030 -0.00004 2.09940 R21 2.72648 -0.00047 -0.00008 -0.00130 -0.00138 2.72509 R22 2.05310 -0.00005 0.00001 -0.00014 -0.00012 2.05298 R23 2.05819 0.00006 0.00005 0.00016 0.00021 2.05840 R24 2.05819 0.00006 0.00005 0.00016 0.00021 2.05840 A1 2.20292 0.00037 0.00026 0.00142 0.00168 2.20460 A2 2.18236 -0.00013 -0.00000 -0.00052 -0.00052 2.18183 A3 1.89791 -0.00024 -0.00026 -0.00089 -0.00115 1.89676 A4 1.89653 -0.00004 0.00006 -0.00016 -0.00010 1.89643 A5 1.89437 -0.00002 -0.00022 -0.00008 -0.00030 1.89407 A6 1.89437 -0.00002 -0.00022 -0.00008 -0.00030 1.89407 A7 1.94633 0.00004 0.00032 0.00012 0.00043 1.94677 A8 1.94633 0.00004 0.00032 0.00012 0.00043 1.94677 A9 1.88461 -0.00000 -0.00028 0.00008 -0.00020 1.88441 A10 2.07150 0.00016 0.00005 0.00063 0.00069 2.07219 A11 2.00958 -0.00005 0.00004 -0.00024 -0.00021 2.00937 A12 2.17599 -0.00007 -0.00012 -0.00016 -0.00028 2.17571 A13 2.09761 0.00012 0.00008 0.00041 0.00049 2.09810 A14 2.09480 -0.00009 -0.00004 -0.00033 -0.00037 2.09444 A15 2.06513 0.00006 -0.00011 0.00029 0.00018 2.06531 A16 2.12325 0.00003 0.00014 0.00004 0.00019 2.12343 A17 2.10302 -0.00005 -0.00009 -0.00009 -0.00018 2.10284 A18 2.10917 -0.00003 0.00026 -0.00037 -0.00011 2.10906 A19 2.07099 0.00008 -0.00017 0.00046 0.00029 2.07128 A20 2.07660 0.00011 0.00016 0.00035 0.00051 2.07710 A21 2.11477 -0.00000 -0.00041 0.00016 -0.00025 2.11452 A22 2.09182 -0.00010 0.00025 -0.00051 -0.00025 2.09156 A23 2.11647 -0.00008 -0.00006 -0.00032 -0.00038 2.11609 A24 2.08409 0.00008 0.00008 0.00032 0.00041 2.08449 A25 2.08263 0.00000 -0.00002 -0.00001 -0.00003 2.08260 A26 2.07788 -0.00001 -0.00006 -0.00002 -0.00007 2.07780 A27 2.11789 0.00001 0.00006 0.00001 0.00006 2.11796 A28 2.08742 0.00000 -0.00000 0.00001 0.00001 2.08743 A29 2.18387 0.00009 -0.00003 0.00040 0.00038 2.18425 A30 1.99967 -0.00013 -0.00033 -0.00057 -0.00090 1.99877 A31 2.09965 0.00004 0.00035 0.00016 0.00052 2.10016 A32 2.01874 -0.00017 -0.00002 -0.00090 -0.00092 2.01782 A33 1.84004 -0.00005 0.00024 -0.00063 -0.00039 1.83965 A34 1.92364 -0.00001 0.00025 -0.00012 0.00013 1.92377 A35 1.92364 -0.00001 0.00025 -0.00012 0.00013 1.92377 A36 1.93386 -0.00002 -0.00012 -0.00016 -0.00028 1.93359 A37 1.93386 -0.00002 -0.00012 -0.00016 -0.00028 1.93359 A38 1.90814 0.00010 -0.00047 0.00111 0.00064 1.90879 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -2.11952 -0.00001 -0.00029 0.00000 -0.00028 -2.11980 D3 2.11952 0.00001 0.00029 -0.00000 0.00028 2.11980 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02208 -0.00001 -0.00029 0.00000 -0.00028 1.02179 D6 -1.02208 0.00001 0.00029 -0.00000 0.00028 -1.02179 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05421 -0.00002 -0.00004 -0.00013 -0.00018 -1.05439 D11 1.05421 0.00002 0.00004 0.00013 0.00018 1.05439 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05385 -0.00006 0.00013 -0.00062 -0.00049 -1.05434 D44 1.05385 0.00006 -0.00013 0.00062 0.00049 1.05434 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002157 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-2.124997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012027 -0.000000 -0.000984 2 6 0 -0.001153 -0.000000 1.197299 3 6 0 1.231399 -0.000000 2.086055 4 8 0 2.377641 0.000000 1.266988 5 6 0 3.601260 0.000000 1.856509 6 6 0 4.689900 0.000000 0.970303 7 6 0 5.976480 0.000000 1.460323 8 6 0 6.211417 0.000000 2.844415 9 6 0 5.123685 0.000000 3.714071 10 6 0 3.818137 -0.000000 3.235935 11 1 0 2.993744 -0.000000 3.934699 12 1 0 5.297365 -0.000000 4.785207 13 6 0 7.580454 0.000000 3.384229 14 8 0 8.592672 0.000000 2.718513 15 1 0 7.638630 0.000000 4.493657 16 1 0 6.826262 0.000000 0.788980 17 1 0 4.486794 0.000000 -0.093056 18 8 0 -1.096599 -0.000000 1.979531 19 6 0 -2.359581 -0.000000 1.283538 20 1 0 -3.117821 -0.000000 2.061558 21 1 0 -2.445772 0.888795 0.659760 22 1 0 -2.445772 -0.888795 0.659760 23 1 0 1.196641 -0.886095 2.729270 24 1 0 1.196641 0.886095 2.729270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198333 0.000000 3 C 2.429371 1.519563 0.000000 4 O 2.705230 2.379815 1.408808 0.000000 5 C 4.062773 3.662231 2.380951 1.358226 0.000000 6 C 4.801199 4.696542 3.634023 2.331215 1.403744 7 C 6.164223 5.983418 4.786161 3.604029 2.408036 8 C 6.843066 6.427210 5.037429 4.145614 2.790857 9 C 6.338547 5.709476 4.219043 3.678175 2.401732 10 C 5.014758 4.329320 2.830801 2.439627 1.396371 11 H 4.952198 4.057433 2.554084 2.737930 2.165167 12 H 7.148235 6.399014 4.880317 4.571941 3.384382 13 C 8.312968 7.890719 6.480413 5.617115 4.262384 14 O 9.024217 8.727423 7.388392 6.382282 5.065298 15 H 8.873238 8.320593 6.844644 6.171661 4.822334 16 H 6.883766 6.839614 5.743247 4.474228 3.397095 17 H 4.499763 4.669763 3.917412 2.509631 2.141256 18 O 2.258038 1.346064 2.330434 3.546556 4.699469 19 C 2.676006 2.360003 3.679561 4.737250 5.988315 20 H 3.728276 3.234279 4.349290 5.552607 6.722209 21 H 2.673884 2.656137 4.043002 4.942064 6.228062 22 H 2.673884 2.656137 4.043002 4.942064 6.228062 23 H 3.114536 2.137010 1.095490 2.078026 2.707226 24 H 3.114536 2.137010 1.095490 2.078026 2.707226 6 7 8 9 10 6 C 0.000000 7 C 1.376739 0.000000 8 C 2.413983 1.403890 0.000000 9 C 2.777846 2.409696 1.392646 0.000000 10 C 2.427563 2.794861 2.425094 1.390349 0.000000 11 H 3.415346 3.875468 3.397373 2.141338 1.080692 12 H 3.862966 3.393531 2.145266 1.085126 2.142045 13 C 3.765945 2.504825 1.471619 2.478812 3.765239 14 O 4.276431 2.903015 2.384580 3.609017 4.802490 15 H 4.594457 3.458881 2.181040 2.633002 4.022193 16 H 2.144043 1.082973 2.145425 3.384512 3.877681 17 H 1.082583 2.152244 3.406327 3.860032 3.395481 18 O 5.873850 7.092110 7.359017 6.457598 5.072788 19 C 7.056436 8.337935 8.711966 7.868085 6.478892 20 H 7.883612 9.114154 9.362027 8.405547 7.034676 21 H 7.197514 8.506773 8.972714 8.210692 6.831046 22 H 7.197514 8.506773 8.972714 8.210692 6.831046 23 H 4.010236 5.024168 5.093762 4.144476 2.813204 24 H 4.010236 5.024168 5.093762 4.144476 2.813204 11 12 13 14 15 11 H 0.000000 12 H 2.455613 0.000000 13 C 4.619625 2.678663 0.000000 14 O 5.729494 3.889765 1.211512 0.000000 15 H 4.678398 2.359348 1.110953 2.015275 0.000000 16 H 4.958200 4.278710 2.702615 2.615971 3.792701 17 H 4.295581 4.945147 4.654272 4.976259 5.565251 18 O 4.533606 6.982449 8.790019 9.717410 9.089833 19 C 5.973837 8.419649 10.159587 11.045858 10.500908 20 H 6.392173 8.844977 10.779729 11.728906 11.027980 21 H 6.411202 8.818471 10.427747 11.263909 10.825151 22 H 6.411202 8.818471 10.427747 11.263909 10.825151 23 H 2.338333 4.672042 6.478211 7.448930 6.737763 24 H 2.338333 4.672042 6.478211 7.448930 6.737763 16 17 18 19 20 16 H 0.000000 17 H 2.500219 0.000000 18 O 8.011812 5.955661 0.000000 19 C 9.199146 6.983398 1.442057 0.000000 20 H 10.025180 7.903957 2.022886 1.086390 0.000000 21 H 9.315431 7.029734 2.086150 1.089259 1.790711 22 H 9.315431 7.029734 2.086150 1.089259 1.790711 23 H 6.020176 4.424455 2.570257 3.939799 4.454838 24 H 6.020176 4.424455 2.570257 3.939799 4.454838 21 22 23 24 21 H 0.000000 22 H 1.777590 0.000000 23 H 4.549756 4.189278 0.000000 24 H 4.189278 4.549756 1.772190 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.700545 -2.513146 0.000000 2 6 0 -1.537471 -2.801695 0.000000 3 6 0 -0.369211 -1.829975 0.000000 4 8 0 -0.876266 -0.515579 0.000000 5 6 0 -0.000000 0.522176 0.000000 6 6 0 -0.586446 1.797550 0.000000 7 6 0 0.209183 2.921109 0.000000 8 6 0 1.608108 2.803156 0.000000 9 6 0 2.178754 1.532792 0.000000 10 6 0 1.389900 0.387899 0.000000 11 1 0 1.860789 -0.584808 0.000000 12 1 0 3.259340 1.433630 0.000000 13 6 0 2.472535 3.994133 0.000000 14 8 0 2.080526 5.140471 0.000000 15 1 0 3.561372 3.773566 0.000000 16 1 0 -0.228817 3.911556 0.000000 17 1 0 -1.666845 1.866275 0.000000 18 8 0 -1.053408 -4.057709 0.000000 19 6 0 -2.042600 -5.107007 0.000000 20 1 0 -1.478452 -6.035436 0.000000 21 1 0 -2.668150 -5.034782 0.888795 22 1 0 -2.668150 -5.034782 -0.888795 23 1 0 0.244972 -2.024173 -0.886095 24 1 0 0.244972 -2.024173 0.886095 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3237602 0.2280518 0.2139830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.2879764947 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.50D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262432/Gau-231233.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000356 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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') 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) = -688.183818343 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000065572 0.000000000 -0.000075598 2 6 0.000361997 0.000000000 0.000009853 3 6 -0.000070189 0.000000000 0.000019276 4 8 -0.000025972 -0.000000000 -0.000026579 5 6 0.000125509 -0.000000000 0.000109310 6 6 -0.000033321 0.000000000 -0.000053593 7 6 0.000031693 0.000000000 0.000005874 8 6 0.000050015 -0.000000000 -0.000022305 9 6 0.000081971 0.000000000 0.000056409 10 6 -0.000091690 0.000000000 -0.000067451 11 1 -0.000007717 0.000000000 -0.000008856 12 1 -0.000012174 -0.000000000 -0.000016207 13 6 -0.000320882 0.000000000 0.000210403 14 8 0.000226240 0.000000000 -0.000138273 15 1 0.000013050 0.000000000 -0.000062259 16 1 -0.000020893 0.000000000 -0.000010548 17 1 0.000012445 0.000000000 0.000007423 18 8 -0.000241387 -0.000000000 0.000028241 19 6 0.000131990 0.000000000 0.000056041 20 1 -0.000059623 0.000000000 -0.000024537 21 1 -0.000035410 0.000006318 0.000015770 22 1 -0.000035410 -0.000006318 0.000015770 23 1 -0.000007335 0.000005195 -0.000014082 24 1 -0.000007335 -0.000005195 -0.000014082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361997 RMS 0.000084716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265003 RMS 0.000045584 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.47D-06 DEPred=-2.12D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-03 DXNew= 5.0454D-01 1.2247D-02 Trust test= 1.16D+00 RLast= 4.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00540 0.01030 0.01075 0.01248 0.01248 Eigenvalues --- 0.01475 0.01827 0.02065 0.02101 0.02153 Eigenvalues --- 0.02167 0.02195 0.02204 0.02210 0.02262 Eigenvalues --- 0.02274 0.02547 0.06468 0.07456 0.10087 Eigenvalues --- 0.10623 0.11096 0.13859 0.14620 0.15896 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16111 Eigenvalues --- 0.16502 0.20484 0.22017 0.22043 0.22444 Eigenvalues --- 0.23012 0.24379 0.24634 0.25000 0.25000 Eigenvalues --- 0.25403 0.28225 0.30502 0.32662 0.33920 Eigenvalues --- 0.34379 0.34568 0.34980 0.35084 0.35448 Eigenvalues --- 0.35556 0.35663 0.35709 0.36067 0.37870 Eigenvalues --- 0.41514 0.41704 0.42575 0.45413 0.45745 Eigenvalues --- 0.46285 0.49038 0.50761 0.54227 0.88483 Eigenvalues --- 0.99824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.40606632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22318 -0.21548 -0.00769 Iteration 1 RMS(Cart)= 0.00079029 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.38D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26452 0.00008 -0.00006 0.00009 0.00002 2.26455 R2 2.87156 -0.00006 -0.00007 -0.00017 -0.00024 2.87131 R3 2.54369 0.00025 0.00042 0.00029 0.00071 2.54440 R4 2.66226 0.00003 -0.00015 0.00012 -0.00003 2.66223 R5 2.07018 -0.00001 -0.00001 -0.00003 -0.00004 2.07014 R6 2.07018 -0.00001 -0.00001 -0.00003 -0.00004 2.07014 R7 2.56668 0.00005 0.00012 0.00006 0.00018 2.56685 R8 2.65269 0.00001 0.00002 -0.00001 0.00001 2.65270 R9 2.63876 -0.00008 -0.00004 -0.00018 -0.00022 2.63854 R10 2.60166 0.00001 0.00001 0.00004 0.00004 2.60170 R11 2.04578 -0.00001 0.00001 -0.00004 -0.00003 2.04575 R12 2.65297 0.00002 0.00007 -0.00001 0.00007 2.65303 R13 2.04652 -0.00001 -0.00002 -0.00002 -0.00004 2.04648 R14 2.63172 -0.00000 -0.00008 0.00002 -0.00006 2.63166 R15 2.78096 -0.00007 0.00020 -0.00031 -0.00011 2.78085 R16 2.62738 0.00004 0.00006 0.00009 0.00015 2.62753 R17 2.05059 -0.00002 -0.00002 -0.00004 -0.00007 2.05052 R18 2.04221 0.00000 -0.00004 0.00003 -0.00002 2.04220 R19 2.28943 0.00027 0.00004 0.00026 0.00029 2.28972 R20 2.09940 -0.00006 0.00001 -0.00020 -0.00019 2.09921 R21 2.72509 -0.00003 -0.00032 0.00002 -0.00029 2.72480 R22 2.05298 0.00002 -0.00003 0.00010 0.00008 2.05306 R23 2.05840 -0.00000 0.00005 -0.00003 0.00002 2.05842 R24 2.05840 -0.00000 0.00005 -0.00003 0.00002 2.05842 A1 2.20460 0.00008 0.00040 0.00019 0.00058 2.20518 A2 2.18183 -0.00007 -0.00012 -0.00024 -0.00036 2.18147 A3 1.89676 -0.00001 -0.00028 0.00006 -0.00022 1.89653 A4 1.89643 0.00004 -0.00002 0.00021 0.00020 1.89663 A5 1.89407 -0.00002 -0.00009 -0.00006 -0.00015 1.89392 A6 1.89407 -0.00002 -0.00009 -0.00006 -0.00015 1.89392 A7 1.94677 -0.00001 0.00012 -0.00009 0.00004 1.94681 A8 1.94677 -0.00001 0.00012 -0.00009 0.00004 1.94681 A9 1.88441 0.00001 -0.00007 0.00008 0.00002 1.88443 A10 2.07219 -0.00003 0.00016 -0.00024 -0.00008 2.07211 A11 2.00937 0.00001 -0.00004 0.00006 0.00002 2.00940 A12 2.17571 -0.00006 -0.00007 -0.00020 -0.00027 2.17544 A13 2.09810 0.00005 0.00012 0.00014 0.00025 2.09835 A14 2.09444 -0.00003 -0.00008 -0.00008 -0.00016 2.09428 A15 2.06531 0.00002 0.00003 0.00010 0.00013 2.06545 A16 2.12343 0.00000 0.00005 -0.00002 0.00003 2.12346 A17 2.10284 -0.00001 -0.00005 -0.00000 -0.00005 2.10279 A18 2.10906 -0.00002 -0.00000 -0.00011 -0.00011 2.10895 A19 2.07128 0.00003 0.00005 0.00011 0.00016 2.07144 A20 2.07710 0.00002 0.00013 0.00002 0.00014 2.07724 A21 2.11452 0.00004 -0.00009 0.00021 0.00012 2.11464 A22 2.09156 -0.00006 -0.00004 -0.00023 -0.00026 2.09130 A23 2.11609 -0.00002 -0.00009 -0.00002 -0.00011 2.11598 A24 2.08449 0.00002 0.00010 0.00003 0.00013 2.08462 A25 2.08260 -0.00000 -0.00001 -0.00001 -0.00002 2.08258 A26 2.07780 -0.00001 -0.00002 -0.00006 -0.00008 2.07773 A27 2.11796 -0.00001 0.00002 -0.00007 -0.00006 2.11790 A28 2.08743 0.00002 0.00000 0.00013 0.00013 2.08756 A29 2.18425 0.00000 0.00008 -0.00005 0.00003 2.18428 A30 1.99877 0.00002 -0.00023 0.00026 0.00003 1.99880 A31 2.10016 -0.00002 0.00014 -0.00021 -0.00006 2.10010 A32 2.01782 0.00011 -0.00021 0.00053 0.00032 2.01814 A33 1.83965 0.00007 -0.00007 0.00047 0.00040 1.84006 A34 1.92377 0.00003 0.00005 0.00016 0.00021 1.92398 A35 1.92377 0.00003 0.00005 0.00016 0.00021 1.92398 A36 1.93359 -0.00006 -0.00007 -0.00037 -0.00045 1.93314 A37 1.93359 -0.00006 -0.00007 -0.00037 -0.00045 1.93314 A38 1.90879 -0.00000 0.00011 -0.00003 0.00008 1.90887 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11980 -0.00000 -0.00009 0.00001 -0.00007 -2.11987 D3 2.11980 0.00000 0.00009 -0.00001 0.00007 2.11987 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02179 -0.00000 -0.00009 0.00001 -0.00007 1.02172 D6 -1.02179 0.00000 0.00009 -0.00001 0.00007 -1.02172 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05439 -0.00000 -0.00004 0.00001 -0.00004 -1.05442 D11 1.05439 0.00000 0.00004 -0.00001 0.00004 1.05442 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05434 -0.00001 -0.00010 -0.00009 -0.00019 -1.05452 D44 1.05434 0.00001 0.00010 0.00009 0.00019 1.05452 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002422 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-3.202588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012565 -0.000000 -0.001547 2 6 0 -0.000813 -0.000000 1.196741 3 6 0 1.231769 -0.000000 2.085236 4 8 0 2.378035 0.000000 1.266230 5 6 0 3.601664 0.000000 1.855945 6 6 0 4.690436 0.000000 0.969898 7 6 0 5.976886 0.000000 1.460323 8 6 0 6.211332 0.000000 2.844535 9 6 0 5.123437 -0.000000 3.713933 10 6 0 3.817969 -0.000000 3.235345 11 1 0 2.993263 -0.000000 3.933727 12 1 0 5.296740 -0.000000 4.785095 13 6 0 7.580056 0.000000 3.384982 14 8 0 8.592741 0.000000 2.719694 15 1 0 7.637734 0.000000 4.494336 16 1 0 6.826783 0.000000 0.789163 17 1 0 4.487629 0.000000 -0.093502 18 8 0 -1.096273 -0.000000 1.979601 19 6 0 -2.359604 -0.000000 1.284566 20 1 0 -3.117642 -0.000000 2.062840 21 1 0 -2.446519 0.888830 0.660916 22 1 0 -2.446519 -0.888830 0.660916 23 1 0 1.196928 -0.886085 2.728428 24 1 0 1.196928 0.886085 2.728428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198346 0.000000 3 C 2.429615 1.519434 0.000000 4 O 2.705962 2.379863 1.408793 0.000000 5 C 4.063610 3.662293 2.380961 1.358319 0.000000 6 C 4.802284 4.696730 3.634055 2.331311 1.403747 7 C 6.165273 5.983507 4.786090 3.604081 2.407945 8 C 6.843762 6.426972 5.037120 4.145505 2.790641 9 C 6.339031 5.709132 4.218736 3.678109 2.401648 10 C 5.015024 4.328856 2.830403 2.439431 1.396256 11 H 4.951907 4.056548 2.553386 2.737526 2.165024 12 H 7.148474 6.398465 4.879880 4.571789 3.384258 13 C 8.313632 7.890372 6.479976 5.616950 4.262107 14 O 9.025323 8.727460 7.388264 6.382407 5.065265 15 H 8.873559 8.319948 6.843987 6.171313 4.821926 16 H 6.884904 6.839750 5.743168 4.474254 3.396972 17 H 4.501134 4.670207 3.917591 2.509832 2.141326 18 O 2.258179 1.346441 2.330437 3.546790 4.699564 19 C 2.676318 2.360425 3.679542 4.737675 5.988588 20 H 3.728698 3.234926 4.349468 5.553112 6.722490 21 H 2.674510 2.656803 4.043329 4.942949 6.228854 22 H 2.674510 2.656803 4.043329 4.942949 6.228854 23 H 3.114608 2.136772 1.095471 2.078024 2.707236 24 H 3.114608 2.136772 1.095471 2.078024 2.707236 6 7 8 9 10 6 C 0.000000 7 C 1.376761 0.000000 8 C 2.413998 1.403926 0.000000 9 C 2.777989 2.409800 1.392612 0.000000 10 C 2.427643 2.794929 2.425061 1.390430 0.000000 11 H 3.415360 3.875531 3.397398 2.141484 1.080684 12 H 3.863074 3.393628 2.145287 1.085091 2.142076 13 C 3.765971 2.504888 1.471560 2.478545 3.765062 14 O 4.276654 2.903224 2.384679 3.608958 4.802535 15 H 4.594370 3.458851 2.180933 2.632626 4.021898 16 H 2.143978 1.082949 2.145538 3.384622 3.877727 17 H 1.082566 2.152268 3.406348 3.860157 3.395536 18 O 5.874138 7.092195 7.358614 6.456988 5.072146 19 C 7.057059 8.338343 8.711742 7.867511 6.478267 20 H 7.884199 9.114464 9.361666 8.404849 7.034022 21 H 7.198723 8.507809 8.973103 8.210674 6.830923 22 H 7.198723 8.507809 8.973103 8.210674 6.830923 23 H 4.010258 5.024066 5.093415 4.144133 2.812822 24 H 4.010258 5.024066 5.093415 4.144133 2.812822 11 12 13 14 15 11 H 0.000000 12 H 2.455776 0.000000 13 C 4.619502 2.678404 0.000000 14 O 5.729575 3.889666 1.211667 0.000000 15 H 4.678183 2.358981 1.110853 2.015290 0.000000 16 H 4.958241 4.278844 2.702905 2.616402 3.792882 17 H 4.295544 4.945237 4.654348 4.976546 5.565197 18 O 4.532428 6.981505 8.789413 9.717238 9.088827 19 C 5.972540 8.418629 10.159163 11.045970 10.499971 20 H 6.390882 8.843783 10.779091 11.728790 11.026798 21 H 6.410345 8.817989 10.427979 11.264716 10.824845 22 H 6.410345 8.817989 10.427979 11.264716 10.824845 23 H 2.337672 4.671562 6.477695 7.448709 6.737029 24 H 2.337672 4.671562 6.477695 7.448709 6.737029 16 17 18 19 20 16 H 0.000000 17 H 2.500147 0.000000 18 O 8.011988 5.956317 0.000000 19 C 9.199735 6.984531 1.441901 0.000000 20 H 10.025658 7.905059 2.023082 1.086431 0.000000 21 H 9.316683 7.031470 2.086172 1.089271 1.790478 22 H 9.316683 7.031470 2.086172 1.089271 1.790478 23 H 6.020063 4.424607 2.569953 3.939391 4.454623 24 H 6.020063 4.424607 2.569953 3.939391 4.454623 21 22 23 24 21 H 0.000000 22 H 1.777660 0.000000 23 H 4.549685 4.189190 0.000000 24 H 4.189190 4.549685 1.772170 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.703119 -2.511530 -0.000000 2 6 0 -1.540043 -2.800126 -0.000000 3 6 0 -0.371280 -1.829213 0.000000 4 8 0 -0.877257 -0.514418 -0.000000 5 6 0 -0.000000 0.522622 -0.000000 6 6 0 -0.585276 1.798536 -0.000000 7 6 0 0.211578 2.921254 -0.000000 8 6 0 1.610405 2.801717 0.000000 9 6 0 2.179782 1.530820 0.000000 10 6 0 1.389627 0.386726 0.000000 11 1 0 1.859318 -0.586550 0.000000 12 1 0 3.260222 1.430455 0.000000 13 6 0 2.476284 3.991566 0.000000 14 8 0 2.085692 5.138551 0.000000 15 1 0 3.564755 3.769696 0.000000 16 1 0 -0.225452 3.912104 -0.000000 17 1 0 -1.665586 1.868394 -0.000000 18 8 0 -1.056343 -4.056683 -0.000000 19 6 0 -2.045505 -5.105797 -0.000000 20 1 0 -1.481776 -6.034528 0.000000 21 1 0 -2.671055 -5.033822 0.888830 22 1 0 -2.671055 -5.033822 -0.888830 23 1 0 0.242710 -2.023958 -0.886085 24 1 0 0.242710 -2.023958 0.886085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3229281 0.2280506 0.2139785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.2720011299 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.49D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262432/Gau-231233.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000411 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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') 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) = -688.183818683 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006700 -0.000000000 0.000005302 2 6 0.000027954 -0.000000000 0.000000169 3 6 -0.000049556 -0.000000000 0.000010540 4 8 0.000006033 0.000000000 -0.000041693 5 6 0.000014069 -0.000000000 0.000026622 6 6 -0.000001897 -0.000000000 -0.000000977 7 6 -0.000012349 -0.000000000 0.000010957 8 6 0.000077705 -0.000000000 -0.000022960 9 6 -0.000020055 0.000000000 0.000007362 10 6 0.000003643 0.000000000 0.000000857 11 1 0.000003744 -0.000000000 0.000002215 12 1 0.000000663 0.000000000 0.000000722 13 6 -0.000108923 0.000000000 0.000039996 14 8 0.000038522 -0.000000000 -0.000021371 15 1 0.000016832 0.000000000 -0.000019172 16 1 0.000001230 0.000000000 -0.000003855 17 1 0.000005341 -0.000000000 0.000001259 18 8 -0.000034236 -0.000000000 0.000000359 19 6 0.000051619 -0.000000000 0.000007885 20 1 -0.000008190 0.000000000 0.000003507 21 1 -0.000007455 -0.000001096 -0.000000027 22 1 -0.000007455 0.000001096 -0.000000027 23 1 -0.000001971 -0.000002446 -0.000003836 24 1 -0.000001971 0.000002446 -0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108923 RMS 0.000021628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050023 RMS 0.000010657 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.41D-07 DEPred=-3.20D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.66D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00540 0.01029 0.01075 0.01248 0.01248 Eigenvalues --- 0.01475 0.01827 0.02065 0.02101 0.02153 Eigenvalues --- 0.02167 0.02195 0.02204 0.02210 0.02262 Eigenvalues --- 0.02274 0.02547 0.06467 0.07477 0.09903 Eigenvalues --- 0.10621 0.10958 0.13860 0.14716 0.15456 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16171 Eigenvalues --- 0.16472 0.21097 0.22017 0.22115 0.22486 Eigenvalues --- 0.23026 0.23949 0.24402 0.25000 0.25257 Eigenvalues --- 0.25519 0.28330 0.30058 0.32165 0.33741 Eigenvalues --- 0.34379 0.34560 0.34980 0.35100 0.35391 Eigenvalues --- 0.35551 0.35689 0.35709 0.36061 0.36733 Eigenvalues --- 0.41476 0.42114 0.42740 0.45534 0.45853 Eigenvalues --- 0.46532 0.48935 0.50171 0.54708 0.87310 Eigenvalues --- 0.99991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.53768434D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13036 -0.11817 -0.02234 0.01016 Iteration 1 RMS(Cart)= 0.00011221 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.85D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26455 -0.00001 0.00005 -0.00004 0.00001 2.26455 R2 2.87131 -0.00003 -0.00005 -0.00009 -0.00014 2.87118 R3 2.54440 0.00001 0.00002 0.00003 0.00005 2.54445 R4 2.66223 0.00003 0.00003 0.00005 0.00008 2.66232 R5 2.07014 -0.00000 -0.00002 0.00001 -0.00001 2.07013 R6 2.07014 -0.00000 -0.00002 0.00001 -0.00001 2.07013 R7 2.56685 0.00003 0.00002 0.00004 0.00006 2.56691 R8 2.65270 0.00000 0.00000 0.00000 0.00001 2.65270 R9 2.63854 0.00000 -0.00003 0.00002 -0.00001 2.63853 R10 2.60170 -0.00001 0.00001 -0.00002 -0.00001 2.60169 R11 2.04575 -0.00000 -0.00001 -0.00000 -0.00001 2.04574 R12 2.65303 -0.00001 0.00001 -0.00003 -0.00002 2.65302 R13 2.04648 0.00000 -0.00001 0.00002 0.00001 2.04648 R14 2.63166 0.00002 0.00001 0.00004 0.00005 2.63170 R15 2.78085 -0.00005 -0.00007 -0.00009 -0.00016 2.78068 R16 2.62753 -0.00000 0.00002 -0.00002 0.00000 2.62753 R17 2.05052 0.00000 -0.00001 0.00001 -0.00000 2.05052 R18 2.04220 -0.00000 -0.00001 0.00000 -0.00001 2.04219 R19 2.28972 0.00004 0.00010 -0.00002 0.00008 2.28980 R20 2.09921 -0.00002 -0.00005 -0.00002 -0.00008 2.09913 R21 2.72480 -0.00003 -0.00005 -0.00006 -0.00011 2.72469 R22 2.05306 0.00001 0.00001 0.00002 0.00003 2.05308 R23 2.05842 -0.00000 -0.00000 0.00000 0.00000 2.05842 R24 2.05842 -0.00000 -0.00000 0.00000 0.00000 2.05842 A1 2.20518 -0.00000 0.00007 -0.00005 0.00002 2.20520 A2 2.18147 0.00001 -0.00005 0.00007 0.00002 2.18149 A3 1.89653 -0.00001 -0.00002 -0.00002 -0.00004 1.89649 A4 1.89663 -0.00001 0.00002 -0.00006 -0.00004 1.89659 A5 1.89392 -0.00000 0.00000 -0.00003 -0.00003 1.89390 A6 1.89392 -0.00000 0.00000 -0.00003 -0.00003 1.89390 A7 1.94681 0.00000 -0.00002 0.00004 0.00001 1.94682 A8 1.94681 0.00000 -0.00002 0.00004 0.00001 1.94682 A9 1.88443 0.00000 0.00003 0.00003 0.00006 1.88449 A10 2.07211 0.00001 -0.00001 0.00004 0.00004 2.07214 A11 2.00940 -0.00002 -0.00000 -0.00007 -0.00008 2.00932 A12 2.17544 0.00002 -0.00003 0.00010 0.00007 2.17551 A13 2.09835 -0.00000 0.00003 -0.00003 0.00000 2.09836 A14 2.09428 0.00001 -0.00002 0.00003 0.00001 2.09429 A15 2.06545 0.00000 0.00003 0.00000 0.00003 2.06548 A16 2.12346 -0.00001 -0.00001 -0.00004 -0.00005 2.12342 A17 2.10279 0.00000 0.00000 0.00000 0.00000 2.10280 A18 2.10895 -0.00000 -0.00004 0.00001 -0.00003 2.10892 A19 2.07144 0.00000 0.00004 -0.00001 0.00003 2.07147 A20 2.07724 -0.00001 0.00001 -0.00003 -0.00002 2.07722 A21 2.11464 0.00002 0.00006 0.00002 0.00008 2.11472 A22 2.09130 -0.00001 -0.00006 0.00001 -0.00006 2.09124 A23 2.11598 0.00000 -0.00001 0.00003 0.00002 2.11599 A24 2.08462 -0.00000 0.00001 -0.00002 -0.00001 2.08462 A25 2.08258 -0.00000 -0.00000 -0.00001 -0.00001 2.08257 A26 2.07773 -0.00000 -0.00000 -0.00001 -0.00002 2.07771 A27 2.11790 0.00001 -0.00001 0.00004 0.00003 2.11793 A28 2.08756 -0.00000 0.00002 -0.00003 -0.00002 2.08754 A29 2.18428 -0.00001 0.00001 -0.00004 -0.00003 2.18425 A30 1.99880 0.00002 0.00003 0.00012 0.00014 1.99895 A31 2.10010 -0.00001 -0.00004 -0.00007 -0.00011 2.09998 A32 2.01814 0.00000 0.00003 -0.00002 0.00002 2.01816 A33 1.84006 0.00000 0.00002 -0.00001 0.00001 1.84007 A34 1.92398 0.00001 0.00000 0.00007 0.00007 1.92406 A35 1.92398 0.00001 0.00000 0.00007 0.00007 1.92406 A36 1.93314 -0.00001 -0.00005 -0.00003 -0.00008 1.93307 A37 1.93314 -0.00001 -0.00005 -0.00003 -0.00008 1.93307 A38 1.90887 -0.00000 0.00007 -0.00007 0.00000 1.90887 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -2.11987 0.00000 0.00002 0.00000 0.00002 -2.11985 D3 2.11987 -0.00000 -0.00002 -0.00000 -0.00002 2.11985 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02172 0.00000 0.00002 0.00000 0.00002 1.02174 D6 -1.02172 -0.00000 -0.00002 -0.00000 -0.00002 -1.02174 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05442 -0.00000 -0.00000 -0.00005 -0.00005 -1.05447 D11 1.05442 0.00000 0.00000 0.00005 0.00005 1.05447 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05452 -0.00000 -0.00004 -0.00000 -0.00005 -1.05457 D44 1.05452 0.00000 0.00004 0.00000 0.00005 1.05457 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-2.108806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1983 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5194 -DE/DX = 0.0 ! ! R3 R(2,18) 1.3464 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R5 R(3,23) 1.0955 -DE/DX = 0.0 ! ! R6 R(3,24) 1.0955 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3583 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4037 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3963 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3768 -DE/DX = 0.0 ! ! R11 R(6,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4039 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0829 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3926 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4716 -DE/DX = -0.0001 ! ! R16 R(9,10) 1.3904 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0851 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0807 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2117 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1109 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4419 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0864 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0893 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 126.3475 -DE/DX = 0.0 ! ! A2 A(1,2,18) 124.9892 -DE/DX = 0.0 ! ! A3 A(3,2,18) 108.6633 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.6686 -DE/DX = 0.0 ! ! A5 A(2,3,23) 108.5136 -DE/DX = 0.0 ! ! A6 A(2,3,24) 108.5136 -DE/DX = 0.0 ! ! A7 A(4,3,23) 111.5438 -DE/DX = 0.0 ! ! A8 A(4,3,24) 111.5438 -DE/DX = 0.0 ! ! A9 A(23,3,24) 107.9698 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7229 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.1299 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.6433 -DE/DX = 0.0 ! ! A13 A(6,5,10) 120.2268 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.9931 -DE/DX = 0.0 ! ! A15 A(5,6,17) 118.3413 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.6656 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.4811 -DE/DX = 0.0 ! ! A18 A(6,7,16) 120.834 -DE/DX = 0.0 ! ! A19 A(8,7,16) 118.685 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.0173 -DE/DX = 0.0 ! ! A21 A(7,8,13) 121.1598 -DE/DX = 0.0 ! ! A22 A(9,8,13) 119.8228 -DE/DX = 0.0 ! ! A23 A(8,9,10) 121.2366 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.4401 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.3233 -DE/DX = 0.0 ! ! A26 A(5,10,9) 119.0451 -DE/DX = 0.0 ! ! A27 A(5,10,11) 121.3467 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6082 -DE/DX = 0.0 ! ! A29 A(8,13,14) 125.1501 -DE/DX = 0.0 ! ! A30 A(8,13,15) 114.5231 -DE/DX = 0.0 ! ! A31 A(14,13,15) 120.3268 -DE/DX = 0.0 ! ! A32 A(2,18,19) 115.631 -DE/DX = 0.0 ! ! A33 A(18,19,20) 105.4275 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.2361 -DE/DX = 0.0 ! ! A35 A(18,19,22) 110.2361 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.7609 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.7609 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,23) -121.4597 -DE/DX = 0.0 ! ! D3 D(1,2,3,24) 121.4597 -DE/DX = 0.0 ! ! D4 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(18,2,3,23) 58.5403 -DE/DX = 0.0 ! ! D6 D(18,2,3,24) -58.5403 -DE/DX = 0.0 ! ! D7 D(1,2,18,19) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,18,19) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(23,3,4,5) -60.414 -DE/DX = 0.0 ! ! D11 D(24,3,4,5) 60.414 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D14 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(4,5,6,17) 0.0 -DE/DX = 0.0 ! ! D16 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(10,5,6,17) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,16) 180.0 -DE/DX = 0.0 ! ! D24 D(17,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(17,6,7,16) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D28 D(16,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(16,7,8,13) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,12) 180.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D33 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,13,15) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(9,8,13,15) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D39 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D42 D(2,18,19,20) 180.0 -DE/DX = 0.0 ! ! D43 D(2,18,19,21) -60.4198 -DE/DX = 0.0 ! ! D44 D(2,18,19,22) 60.4198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012565 -0.000000 -0.001547 2 6 0 -0.000813 -0.000000 1.196741 3 6 0 1.231769 -0.000000 2.085236 4 8 0 2.378035 0.000000 1.266230 5 6 0 3.601664 0.000000 1.855945 6 6 0 4.690436 0.000000 0.969898 7 6 0 5.976886 0.000000 1.460323 8 6 0 6.211332 0.000000 2.844535 9 6 0 5.123437 0.000000 3.713933 10 6 0 3.817969 -0.000000 3.235345 11 1 0 2.993263 -0.000000 3.933727 12 1 0 5.296740 -0.000000 4.785095 13 6 0 7.580056 0.000000 3.384982 14 8 0 8.592741 0.000000 2.719694 15 1 0 7.637734 0.000000 4.494336 16 1 0 6.826783 0.000000 0.789163 17 1 0 4.487629 0.000000 -0.093502 18 8 0 -1.096273 -0.000000 1.979601 19 6 0 -2.359604 -0.000000 1.284566 20 1 0 -3.117642 -0.000000 2.062840 21 1 0 -2.446519 0.888830 0.660916 22 1 0 -2.446519 -0.888830 0.660916 23 1 0 1.196928 -0.886085 2.728428 24 1 0 1.196928 0.886085 2.728428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198346 0.000000 3 C 2.429615 1.519434 0.000000 4 O 2.705962 2.379863 1.408793 0.000000 5 C 4.063610 3.662293 2.380961 1.358319 0.000000 6 C 4.802284 4.696730 3.634055 2.331311 1.403747 7 C 6.165273 5.983507 4.786090 3.604081 2.407945 8 C 6.843762 6.426972 5.037120 4.145505 2.790641 9 C 6.339031 5.709132 4.218736 3.678109 2.401648 10 C 5.015024 4.328856 2.830403 2.439431 1.396256 11 H 4.951907 4.056548 2.553386 2.737526 2.165024 12 H 7.148474 6.398465 4.879880 4.571789 3.384258 13 C 8.313632 7.890372 6.479976 5.616950 4.262107 14 O 9.025323 8.727460 7.388264 6.382407 5.065265 15 H 8.873559 8.319948 6.843987 6.171313 4.821926 16 H 6.884904 6.839750 5.743168 4.474254 3.396972 17 H 4.501134 4.670207 3.917591 2.509832 2.141326 18 O 2.258179 1.346441 2.330437 3.546790 4.699564 19 C 2.676318 2.360425 3.679542 4.737675 5.988588 20 H 3.728698 3.234926 4.349468 5.553112 6.722490 21 H 2.674510 2.656803 4.043329 4.942949 6.228854 22 H 2.674510 2.656803 4.043329 4.942949 6.228854 23 H 3.114608 2.136772 1.095471 2.078024 2.707236 24 H 3.114608 2.136772 1.095471 2.078024 2.707236 6 7 8 9 10 6 C 0.000000 7 C 1.376761 0.000000 8 C 2.413998 1.403926 0.000000 9 C 2.777989 2.409800 1.392612 0.000000 10 C 2.427643 2.794929 2.425061 1.390430 0.000000 11 H 3.415360 3.875531 3.397398 2.141484 1.080684 12 H 3.863074 3.393628 2.145287 1.085091 2.142076 13 C 3.765971 2.504888 1.471560 2.478545 3.765062 14 O 4.276654 2.903224 2.384679 3.608958 4.802535 15 H 4.594370 3.458851 2.180933 2.632626 4.021898 16 H 2.143978 1.082949 2.145538 3.384622 3.877727 17 H 1.082566 2.152268 3.406348 3.860157 3.395536 18 O 5.874138 7.092195 7.358614 6.456988 5.072146 19 C 7.057059 8.338343 8.711742 7.867511 6.478267 20 H 7.884199 9.114464 9.361666 8.404849 7.034022 21 H 7.198723 8.507809 8.973103 8.210674 6.830923 22 H 7.198723 8.507809 8.973103 8.210674 6.830923 23 H 4.010258 5.024066 5.093415 4.144133 2.812822 24 H 4.010258 5.024066 5.093415 4.144133 2.812822 11 12 13 14 15 11 H 0.000000 12 H 2.455776 0.000000 13 C 4.619502 2.678404 0.000000 14 O 5.729575 3.889666 1.211667 0.000000 15 H 4.678183 2.358981 1.110853 2.015290 0.000000 16 H 4.958241 4.278844 2.702905 2.616402 3.792882 17 H 4.295544 4.945237 4.654348 4.976546 5.565197 18 O 4.532428 6.981505 8.789413 9.717238 9.088827 19 C 5.972540 8.418629 10.159163 11.045970 10.499971 20 H 6.390882 8.843783 10.779091 11.728790 11.026798 21 H 6.410345 8.817989 10.427979 11.264716 10.824845 22 H 6.410345 8.817989 10.427979 11.264716 10.824845 23 H 2.337672 4.671562 6.477695 7.448709 6.737029 24 H 2.337672 4.671562 6.477695 7.448709 6.737029 16 17 18 19 20 16 H 0.000000 17 H 2.500147 0.000000 18 O 8.011988 5.956317 0.000000 19 C 9.199735 6.984531 1.441901 0.000000 20 H 10.025658 7.905059 2.023082 1.086431 0.000000 21 H 9.316683 7.031470 2.086172 1.089271 1.790478 22 H 9.316683 7.031470 2.086172 1.089271 1.790478 23 H 6.020063 4.424607 2.569953 3.939391 4.454623 24 H 6.020063 4.424607 2.569953 3.939391 4.454623 21 22 23 24 21 H 0.000000 22 H 1.777660 0.000000 23 H 4.549685 4.189190 0.000000 24 H 4.189190 4.549685 1.772170 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.703119 -2.511530 -0.000000 2 6 0 -1.540043 -2.800126 -0.000000 3 6 0 -0.371280 -1.829213 0.000000 4 8 0 -0.877257 -0.514418 -0.000000 5 6 0 0.000000 0.522622 -0.000000 6 6 0 -0.585276 1.798536 -0.000000 7 6 0 0.211578 2.921254 -0.000000 8 6 0 1.610405 2.801717 0.000000 9 6 0 2.179782 1.530820 0.000000 10 6 0 1.389627 0.386726 0.000000 11 1 0 1.859318 -0.586550 0.000000 12 1 0 3.260222 1.430455 0.000000 13 6 0 2.476284 3.991566 0.000000 14 8 0 2.085692 5.138551 0.000000 15 1 0 3.564755 3.769696 0.000000 16 1 0 -0.225452 3.912104 -0.000000 17 1 0 -1.665586 1.868394 -0.000000 18 8 0 -1.056343 -4.056683 -0.000000 19 6 0 -2.045505 -5.105797 -0.000000 20 1 0 -1.481776 -6.034528 0.000000 21 1 0 -2.671055 -5.033822 0.888830 22 1 0 -2.671055 -5.033822 -0.888830 23 1 0 0.242710 -2.023958 -0.886085 24 1 0 0.242710 -2.023958 0.886085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3229281 0.2280506 0.2139785 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19280 -19.18533 -19.13435 -19.11825 -10.32367 Alpha occ. eigenvalues -- -10.26617 -10.26422 -10.25888 -10.24241 -10.20335 Alpha occ. eigenvalues -- -10.19676 -10.19490 -10.19037 -10.19017 -1.13453 Alpha occ. eigenvalues -- -1.10365 -1.04784 -1.04684 -0.88325 -0.81039 Alpha occ. eigenvalues -- -0.77595 -0.77109 -0.72624 -0.65355 -0.64206 Alpha occ. eigenvalues -- -0.59822 -0.58234 -0.56678 -0.54203 -0.53095 Alpha occ. eigenvalues -- -0.50863 -0.49554 -0.49054 -0.48716 -0.46740 Alpha occ. eigenvalues -- -0.44865 -0.44817 -0.43340 -0.42731 -0.41110 Alpha occ. eigenvalues -- -0.41071 -0.39315 -0.38965 -0.38442 -0.35783 Alpha occ. eigenvalues -- -0.34555 -0.33177 -0.30506 -0.28151 -0.26321 Alpha occ. eigenvalues -- -0.25212 Alpha virt. eigenvalues -- -0.06959 -0.03693 -0.01628 -0.01274 0.00062 Alpha virt. eigenvalues -- 0.01299 0.01742 0.01788 0.02729 0.02973 Alpha virt. eigenvalues -- 0.03079 0.04152 0.05055 0.05297 0.06012 Alpha virt. eigenvalues -- 0.06341 0.07176 0.07600 0.07779 0.09250 Alpha virt. eigenvalues -- 0.09467 0.10033 0.10928 0.11085 0.11466 Alpha virt. eigenvalues -- 0.12178 0.12736 0.12893 0.13457 0.13683 Alpha virt. eigenvalues -- 0.14451 0.15064 0.15426 0.15730 0.15997 Alpha virt. eigenvalues -- 0.16944 0.17194 0.17784 0.18109 0.18558 Alpha virt. eigenvalues -- 0.19283 0.19672 0.19992 0.20318 0.21074 Alpha virt. eigenvalues -- 0.21377 0.21379 0.21918 0.22168 0.22590 Alpha virt. eigenvalues -- 0.23147 0.23673 0.24270 0.25571 0.25834 Alpha virt. eigenvalues -- 0.26233 0.26458 0.27451 0.27835 0.28183 Alpha virt. eigenvalues -- 0.28191 0.28817 0.29766 0.30739 0.31197 Alpha virt. eigenvalues -- 0.31507 0.32039 0.32346 0.32402 0.33585 Alpha virt. eigenvalues -- 0.33918 0.35192 0.35417 0.36656 0.37539 Alpha virt. eigenvalues -- 0.38395 0.39716 0.40523 0.41047 0.43872 Alpha virt. eigenvalues -- 0.44902 0.45042 0.45711 0.46781 0.47191 Alpha virt. eigenvalues -- 0.48619 0.49533 0.49730 0.50509 0.51022 Alpha virt. eigenvalues -- 0.51414 0.51588 0.52285 0.53616 0.54039 Alpha virt. eigenvalues -- 0.54446 0.55273 0.56106 0.56368 0.58088 Alpha virt. eigenvalues -- 0.58785 0.59682 0.60413 0.60690 0.62119 Alpha virt. eigenvalues -- 0.62534 0.62957 0.63810 0.64671 0.66000 Alpha virt. eigenvalues -- 0.67211 0.67306 0.68027 0.68815 0.69036 Alpha virt. eigenvalues -- 0.69325 0.70370 0.72602 0.73292 0.74109 Alpha virt. eigenvalues -- 0.74773 0.75907 0.76434 0.76915 0.77678 Alpha virt. eigenvalues -- 0.77963 0.78495 0.80110 0.81327 0.81942 Alpha virt. eigenvalues -- 0.83242 0.83517 0.84981 0.86579 0.86973 Alpha virt. eigenvalues -- 0.87585 0.89797 0.90491 0.91869 0.93258 Alpha virt. eigenvalues -- 0.94185 0.95497 0.97841 0.98998 0.99113 Alpha virt. eigenvalues -- 1.01275 1.02403 1.03831 1.05544 1.05881 Alpha virt. eigenvalues -- 1.06780 1.08453 1.08715 1.09048 1.11233 Alpha virt. eigenvalues -- 1.11399 1.12886 1.13398 1.13751 1.14943 Alpha virt. eigenvalues -- 1.16717 1.17663 1.18160 1.19412 1.20112 Alpha virt. eigenvalues -- 1.22065 1.22282 1.23790 1.24536 1.25030 Alpha virt. eigenvalues -- 1.28471 1.28914 1.30320 1.31738 1.32665 Alpha virt. eigenvalues -- 1.33545 1.33987 1.34468 1.36606 1.38498 Alpha virt. eigenvalues -- 1.41037 1.42120 1.43186 1.45185 1.46837 Alpha virt. eigenvalues -- 1.49364 1.51147 1.52492 1.52601 1.54336 Alpha virt. eigenvalues -- 1.54957 1.55734 1.58863 1.59799 1.61529 Alpha virt. eigenvalues -- 1.62858 1.64108 1.66281 1.70422 1.71049 Alpha virt. eigenvalues -- 1.71581 1.73347 1.74465 1.76187 1.77235 Alpha virt. eigenvalues -- 1.78275 1.78558 1.80083 1.83272 1.86007 Alpha virt. eigenvalues -- 1.86075 1.88278 1.92675 1.94091 1.94103 Alpha virt. eigenvalues -- 1.96076 1.98799 2.01540 2.05900 2.06358 Alpha virt. eigenvalues -- 2.07359 2.12101 2.14151 2.14226 2.16922 Alpha virt. eigenvalues -- 2.18750 2.21646 2.25128 2.25612 2.26382 Alpha virt. eigenvalues -- 2.28363 2.32685 2.34458 2.35281 2.36603 Alpha virt. eigenvalues -- 2.40786 2.44183 2.44331 2.47896 2.49524 Alpha virt. eigenvalues -- 2.52595 2.56182 2.57241 2.60967 2.61672 Alpha virt. eigenvalues -- 2.62846 2.63897 2.64986 2.68115 2.70335 Alpha virt. eigenvalues -- 2.73044 2.73523 2.73590 2.73979 2.75805 Alpha virt. eigenvalues -- 2.77012 2.79044 2.80485 2.84463 2.87165 Alpha virt. eigenvalues -- 2.87723 2.88720 2.92746 2.94870 2.97099 Alpha virt. eigenvalues -- 3.00516 3.06592 3.07584 3.09083 3.09810 Alpha virt. eigenvalues -- 3.10118 3.10734 3.12817 3.13393 3.16792 Alpha virt. eigenvalues -- 3.20768 3.20818 3.24036 3.24225 3.27323 Alpha virt. eigenvalues -- 3.28463 3.30551 3.31795 3.33337 3.33900 Alpha virt. eigenvalues -- 3.34763 3.35450 3.36266 3.37420 3.39114 Alpha virt. eigenvalues -- 3.41619 3.42189 3.42869 3.44584 3.46605 Alpha virt. eigenvalues -- 3.47812 3.48375 3.50358 3.51937 3.54930 Alpha virt. eigenvalues -- 3.57164 3.57306 3.57890 3.59789 3.59802 Alpha virt. eigenvalues -- 3.61258 3.62632 3.63442 3.64215 3.68109 Alpha virt. eigenvalues -- 3.69494 3.71201 3.74099 3.76265 3.76847 Alpha virt. eigenvalues -- 3.81342 3.82803 3.86933 3.88161 3.91810 Alpha virt. eigenvalues -- 3.94771 3.95127 3.96245 3.98724 4.03830 Alpha virt. eigenvalues -- 4.05613 4.10061 4.12242 4.15066 4.15280 Alpha virt. eigenvalues -- 4.16712 4.19563 4.23034 4.33846 4.47135 Alpha virt. eigenvalues -- 4.54128 4.67117 4.79825 4.90464 4.96948 Alpha virt. eigenvalues -- 5.01439 5.04418 5.06523 5.23609 5.26174 Alpha virt. eigenvalues -- 5.27778 5.37480 5.51079 5.70017 6.01853 Alpha virt. eigenvalues -- 6.05276 6.07706 6.75895 6.79568 6.86418 Alpha virt. eigenvalues -- 6.87120 6.90718 6.96515 6.97928 6.99437 Alpha virt. eigenvalues -- 7.01677 7.02812 7.09316 7.12614 7.20926 Alpha virt. eigenvalues -- 7.22064 7.24341 7.25392 7.38140 7.45583 Alpha virt. eigenvalues -- 7.49545 7.55188 23.72487 23.95959 23.97799 Alpha virt. eigenvalues -- 23.99170 24.02565 24.05021 24.11922 24.13706 Alpha virt. eigenvalues -- 24.16769 24.19590 49.96342 49.99742 50.00111 Alpha virt. eigenvalues -- 50.05113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.078726 0.409086 0.007177 0.040623 -0.006981 0.026894 2 C 0.409086 8.089873 -2.775628 -0.397798 0.214683 1.142715 3 C 0.007177 -2.775628 8.519195 0.570919 -0.415663 -1.462393 4 O 0.040623 -0.397798 0.570919 8.427487 0.322951 -1.060269 5 C -0.006981 0.214683 -0.415663 0.322951 9.815326 -1.071113 6 C 0.026894 1.142715 -1.462393 -1.060269 -1.071113 15.132936 7 C -0.000708 -0.037644 0.191459 0.043286 0.160716 -1.934980 8 C 0.000389 -0.047060 -0.176579 -0.013051 -1.395710 0.759180 9 C 0.000656 -0.056627 0.143577 0.048242 -0.931701 -1.355159 10 C -0.009025 -1.392325 1.200138 0.473519 -0.423529 -4.962470 11 H 0.000093 -0.006164 0.003673 -0.008376 -0.109102 0.003231 12 H 0.000001 -0.000530 0.001577 -0.000355 0.018831 -0.018250 13 C 0.000024 -0.012517 -0.035749 0.007525 -0.309970 0.285308 14 O -0.000000 -0.000058 -0.000247 0.000030 0.006925 0.013153 15 H -0.000000 0.000031 0.000188 -0.000051 0.024450 -0.016383 16 H 0.000000 0.000210 -0.000025 -0.000764 0.011979 -0.073188 17 H -0.000033 -0.004952 0.003391 0.006249 -0.060468 0.467767 18 O -0.078836 -0.002941 0.075040 -0.000431 0.007852 0.006793 19 C -0.019501 0.144133 -0.325300 -0.002774 0.016511 0.024084 20 H 0.002384 -0.004516 0.023719 0.000002 -0.000230 -0.000052 21 H -0.003121 0.002534 -0.007453 0.000019 -0.000564 -0.000197 22 H -0.003121 0.002534 -0.007453 0.000019 -0.000564 -0.000197 23 H -0.003192 -0.031950 0.441324 -0.029925 -0.085886 -0.032099 24 H -0.003192 -0.031950 0.441324 -0.029925 -0.085886 -0.032099 7 8 9 10 11 12 1 O -0.000708 0.000389 0.000656 -0.009025 0.000093 0.000001 2 C -0.037644 -0.047060 -0.056627 -1.392325 -0.006164 -0.000530 3 C 0.191459 -0.176579 0.143577 1.200138 0.003673 0.001577 4 O 0.043286 -0.013051 0.048242 0.473519 -0.008376 -0.000355 5 C 0.160716 -1.395710 -0.931701 -0.423529 -0.109102 0.018831 6 C -1.934980 0.759180 -1.355159 -4.962470 0.003231 -0.018250 7 C 7.887010 0.173129 -0.398247 -0.042630 -0.010066 0.012326 8 C 0.173129 7.371980 0.451006 -0.909889 0.014242 -0.086615 9 C -0.398247 0.451006 6.664283 1.678156 -0.012525 0.404040 10 C -0.042630 -0.909889 1.678156 10.117422 0.458452 0.009056 11 H -0.010066 0.014242 -0.012525 0.458452 0.577268 -0.006090 12 H 0.012326 -0.086615 0.404040 0.009056 -0.006090 0.575752 13 C 0.207997 -0.521984 -0.483653 -0.035190 0.004265 -0.011422 14 O -0.182590 0.005482 0.060802 0.010968 -0.000010 0.000194 15 H -0.073093 -0.222200 0.185883 0.070688 0.000056 0.008981 16 H 0.426190 -0.029783 0.021119 0.001007 0.000097 -0.000384 17 H -0.130843 0.029926 0.003591 0.034393 -0.000352 0.000098 18 O -0.000825 -0.000637 -0.000307 0.005575 -0.000035 0.000001 19 C -0.000971 -0.000459 -0.002261 -0.036107 -0.000017 0.000001 20 H 0.000003 0.000004 0.000004 0.000415 0.000000 0.000000 21 H -0.000005 -0.000007 0.000003 -0.000004 -0.000000 0.000000 22 H -0.000005 -0.000007 0.000003 -0.000004 -0.000000 0.000000 23 H 0.000068 -0.001817 0.017746 0.070379 -0.001296 0.000047 24 H 0.000068 -0.001817 0.017746 0.070379 -0.001296 0.000047 13 14 15 16 17 18 1 O 0.000024 -0.000000 -0.000000 0.000000 -0.000033 -0.078836 2 C -0.012517 -0.000058 0.000031 0.000210 -0.004952 -0.002941 3 C -0.035749 -0.000247 0.000188 -0.000025 0.003391 0.075040 4 O 0.007525 0.000030 -0.000051 -0.000764 0.006249 -0.000431 5 C -0.309970 0.006925 0.024450 0.011979 -0.060468 0.007852 6 C 0.285308 0.013153 -0.016383 -0.073188 0.467767 0.006793 7 C 0.207997 -0.182590 -0.073093 0.426190 -0.130843 -0.000825 8 C -0.521984 0.005482 -0.222200 -0.029783 0.029926 -0.000637 9 C -0.483653 0.060802 0.185883 0.021119 0.003591 -0.000307 10 C -0.035190 0.010968 0.070688 0.001007 0.034393 0.005575 11 H 0.004265 -0.000010 0.000056 0.000097 -0.000352 -0.000035 12 H -0.011422 0.000194 0.008981 -0.000384 0.000098 0.000001 13 C 5.899218 0.416092 0.354238 -0.016410 0.002894 -0.000079 14 O 0.416092 8.146159 -0.069484 0.006859 0.000103 -0.000000 15 H 0.354238 -0.069484 0.659176 0.000295 0.000031 -0.000000 16 H -0.016410 0.006859 0.000295 0.533889 -0.005472 0.000000 17 H 0.002894 0.000103 0.000031 -0.005472 0.547636 -0.000006 18 O -0.000079 -0.000000 -0.000000 0.000000 -0.000006 8.308284 19 C -0.000049 -0.000000 0.000000 0.000001 -0.000011 0.195881 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.045578 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.032191 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.032191 23 H -0.000460 0.000000 0.000000 -0.000001 0.000112 0.007301 24 H -0.000460 0.000000 0.000000 -0.000001 0.000112 0.007301 19 20 21 22 23 24 1 O -0.019501 0.002384 -0.003121 -0.003121 -0.003192 -0.003192 2 C 0.144133 -0.004516 0.002534 0.002534 -0.031950 -0.031950 3 C -0.325300 0.023719 -0.007453 -0.007453 0.441324 0.441324 4 O -0.002774 0.000002 0.000019 0.000019 -0.029925 -0.029925 5 C 0.016511 -0.000230 -0.000564 -0.000564 -0.085886 -0.085886 6 C 0.024084 -0.000052 -0.000197 -0.000197 -0.032099 -0.032099 7 C -0.000971 0.000003 -0.000005 -0.000005 0.000068 0.000068 8 C -0.000459 0.000004 -0.000007 -0.000007 -0.001817 -0.001817 9 C -0.002261 0.000004 0.000003 0.000003 0.017746 0.017746 10 C -0.036107 0.000415 -0.000004 -0.000004 0.070379 0.070379 11 H -0.000017 0.000000 -0.000000 -0.000000 -0.001296 -0.001296 12 H 0.000001 0.000000 0.000000 0.000000 0.000047 0.000047 13 C -0.000049 0.000000 -0.000000 -0.000000 -0.000460 -0.000460 14 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H -0.000011 0.000000 0.000000 0.000000 0.000112 0.000112 18 O 0.195881 -0.045578 -0.032191 -0.032191 0.007301 0.007301 19 C 4.872761 0.395790 0.420576 0.420576 -0.000552 -0.000552 20 H 0.395790 0.547085 -0.027604 -0.027604 0.000005 0.000005 21 H 0.420576 -0.027604 0.534040 -0.032974 -0.000056 0.000157 22 H 0.420576 -0.027604 -0.032974 0.534040 0.000157 -0.000056 23 H -0.000552 0.000005 -0.000056 0.000157 0.554296 -0.052129 24 H -0.000552 0.000005 0.000157 -0.000056 -0.052129 0.554296 Mulliken charges: 1 1 O -0.438345 2 C 0.796861 3 C -0.416210 4 O -0.397152 5 C 0.297145 6 C 0.156787 7 C -0.289647 8 C 0.602276 9 C -0.456378 10 C -0.389373 11 H 0.093951 12 H 0.092694 13 C 0.250381 14 O -0.414381 15 H 0.077192 16 H 0.124382 17 H 0.105836 18 O -0.419971 19 C -0.101758 20 H 0.136167 21 H 0.146847 22 H 0.146847 23 H 0.147926 24 H 0.147926 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.438345 2 C 0.796861 3 C -0.120358 4 O -0.397152 5 C 0.297145 6 C 0.262622 7 C -0.165265 8 C 0.602276 9 C -0.363684 10 C -0.295423 13 C 0.327572 14 O -0.414381 18 O -0.419971 19 C 0.328102 Electronic spatial extent (au): = 4732.5222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2801 Y= -6.1830 Z= 0.0000 Tot= 6.3141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9982 YY= -89.8380 ZZ= -81.8657 XY= -5.6935 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9024 YY= -4.9373 ZZ= 3.0349 XY= -5.6935 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4181 YYY= -284.1139 ZZZ= 0.0000 XYY= -99.3282 XXY= -9.1748 XXZ= 0.0000 XZZ= -9.0680 YZZ= -14.7979 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.4576 YYYY= -5028.4980 ZZZZ= -98.6576 XXXY= -994.7319 XXXZ= -0.0000 YYYX= -1109.8654 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1013.6423 XXZZ= -256.0313 YYZZ= -777.8933 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -320.4743 N-N= 8.152720011299D+02 E-N=-3.239308036610D+03 KE= 6.855798678385D+02 Symmetry A' KE= 6.581340199685D+02 Symmetry A" KE= 2.744584786998D+01 B after Tr= 0.004658 0.000000 -0.002116 Rot= 1.000000 0.000000 0.000255 0.000000 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,9,B11,10,A10,5,D9,0 C,8,B12,7,A11,6,D10,0 O,13,B13,8,A12,7,D11,0 H,13,B14,8,A13,7,D12,0 H,7,B15,8,A14,9,D13,0 H,6,B16,7,A15,8,D14,0 O,2,B17,1,A16,3,D15,0 C,18,B18,2,A17,3,D16,0 H,19,B19,18,A18,2,D17,0 H,19,B20,18,A19,2,D18,0 H,19,B21,18,A20,2,D19,0 H,3,B22,4,A21,5,D20,0 H,3,B23,4,A22,5,D21,0 Variables: B1=1.1983459 B2=1.51943438 B3=1.408793 B4=1.35831906 B5=1.40374713 B6=1.37676096 B7=1.40392555 B8=1.39261245 B9=1.39625628 B10=1.08068365 B11=1.08509091 B12=1.47156009 B13=1.2116673 B14=1.1108531 B15=1.08294937 B16=1.08256601 B17=1.3464407 B18=1.44190123 B19=1.0864307 B20=1.08927091 B21=1.08927091 B22=1.09547078 B23=1.09547078 A1=126.34751121 A2=108.66864521 A3=118.72293659 A4=115.12986221 A5=119.99313369 A6=120.48105161 A7=119.0173178 A8=120.22680978 A9=121.34672309 A10=119.32331008 A11=121.15984568 A12=125.15010251 A13=114.52306909 A14=118.68497479 A15=121.66556395 A16=124.9892055 A17=115.63099605 A18=105.42747593 A19=110.23608164 A20=110.23608164 A21=111.54377464 A22=111.54377464 D1=0. D2=180. D3=180. D4=180. D5=0. D6=0. D7=0. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=180. D16=180. D17=180. D18=-60.41982192 D19=60.41982192 D20=-60.41404741 D21=60.41404741 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C10H10O4\ESSELMAN\28-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H10O4 SN2 product Cs iso mer 2\\0,1\O,-0.0125652978,0.,-0.0015471672\C,-0.0008127583,0.,1.19674 10994\C,1.2317690662,0.,2.0852358319\O,2.3780354311,0.,1.2662296383\C, 3.6016636113,0.,1.8559454464\C,4.6904360802,0.,0.9698977476\C,5.976886 2436,0.,1.4603227871\C,6.2113319287,0.,2.8445345373\C,5.1234371151,0., 3.7139333659\C,3.8179686876,0.,3.2353452085\H,2.9932625674,0.,3.933726 8898\H,5.2967402942,0.,4.7850954926\C,7.5800561473,0.,3.3849816817\O,8 .5927408249,0.,2.7196942263\H,7.6377339184,0.,4.4943364005\H,6.8267827 016,0.,0.7891630808\H,4.4876290661,0.,-0.093501741\O,-1.0962728321,0., 1.9796011101\C,-2.3596037692,0.,1.2845657859\H,-3.1176415664,0.,2.0628 397543\H,-2.446518802,0.888829792,0.6609164447\H,-2.446518802,-0.88882 9792,0.6609164447\H,1.1969280915,-0.8860849853,2.728427673\H,1.1969280 915,0.8860849853,2.728427673\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 688.1838187\RMSD=4.658e-09\RMSF=2.163e-05\Dipole=-2.2290401,0.,1.09653 91\Quadrupole=-5.4039567,2.2563806,3.1475761,0.,-2.4699677,0.\PG=CS [S G(C10H6O4),X(H4)]\\@ The archive entry for this job was punched. ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 1 hours 2 minutes 15.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 56.6 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 14:47:51 2025. 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-1704971/262432/Gau-231233.chk" -------------------------------- C10H10O4 SN2 product Cs isomer 2 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0125652978,0.,-0.0015471672 C,0,-0.0008127583,0.,1.1967410994 C,0,1.2317690662,0.,2.0852358319 O,0,2.3780354311,0.,1.2662296383 C,0,3.6016636113,0.,1.8559454464 C,0,4.6904360802,0.,0.9698977476 C,0,5.9768862436,0.,1.4603227871 C,0,6.2113319287,0.,2.8445345373 C,0,5.1234371151,0.,3.7139333659 C,0,3.8179686876,0.,3.2353452085 H,0,2.9932625674,0.,3.9337268898 H,0,5.2967402942,0.,4.7850954926 C,0,7.5800561473,0.,3.3849816817 O,0,8.5927408249,0.,2.7196942263 H,0,7.6377339184,0.,4.4943364005 H,0,6.8267827016,0.,0.7891630808 H,0,4.4876290661,0.,-0.093501741 O,0,-1.0962728321,0.,1.9796011101 C,0,-2.3596037692,0.,1.2845657859 H,0,-3.1176415664,0.,2.0628397543 H,0,-2.446518802,0.888829792,0.6609164447 H,0,-2.446518802,-0.888829792,0.6609164447 H,0,1.1969280915,-0.8860849853,2.728427673 H,0,1.1969280915,0.8860849853,2.728427673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1983 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5194 calculate D2E/DX2 analytically ! ! R3 R(2,18) 1.3464 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(3,23) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(3,24) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3583 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4037 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.3963 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3768 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4039 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3926 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.4716 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3904 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2117 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1109 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4419 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0864 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0893 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 126.3475 calculate D2E/DX2 analytically ! ! A2 A(1,2,18) 124.9892 calculate D2E/DX2 analytically ! ! A3 A(3,2,18) 108.6633 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 108.6686 calculate D2E/DX2 analytically ! ! A5 A(2,3,23) 108.5136 calculate D2E/DX2 analytically ! ! A6 A(2,3,24) 108.5136 calculate D2E/DX2 analytically ! ! A7 A(4,3,23) 111.5438 calculate D2E/DX2 analytically ! ! A8 A(4,3,24) 111.5438 calculate D2E/DX2 analytically ! ! A9 A(23,3,24) 107.9698 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.7229 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 115.1299 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 124.6433 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 120.2268 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 119.9931 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 118.3413 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 121.6656 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.4811 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 120.834 calculate D2E/DX2 analytically ! ! A19 A(8,7,16) 118.685 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 119.0173 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 121.1598 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 119.8228 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 121.2366 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 119.4401 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.3233 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 119.0451 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 121.3467 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.6082 calculate D2E/DX2 analytically ! ! A29 A(8,13,14) 125.1501 calculate D2E/DX2 analytically ! ! A30 A(8,13,15) 114.5231 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 120.3268 calculate D2E/DX2 analytically ! ! A32 A(2,18,19) 115.631 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 105.4275 calculate D2E/DX2 analytically ! ! A34 A(18,19,21) 110.2361 calculate D2E/DX2 analytically ! ! A35 A(18,19,22) 110.2361 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.7609 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.7609 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.3699 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,23) -121.4597 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,24) 121.4597 calculate D2E/DX2 analytically ! ! D4 D(18,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(18,2,3,23) 58.5403 calculate D2E/DX2 analytically ! ! D6 D(18,2,3,24) -58.5403 calculate D2E/DX2 analytically ! ! D7 D(1,2,18,19) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,18,19) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(23,3,4,5) -60.414 calculate D2E/DX2 analytically ! ! D11 D(24,3,4,5) 60.414 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,17) 0.0 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(10,5,6,17) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,10,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(17,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(17,6,7,16) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(16,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(16,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,13,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,5) 0.0 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,5) 180.0 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D42 D(2,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D43 D(2,18,19,21) -60.4198 calculate D2E/DX2 analytically ! ! D44 D(2,18,19,22) 60.4198 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 8 0 -0.012565 -0.000000 -0.001547 2 6 0 -0.000813 -0.000000 1.196741 3 6 0 1.231769 -0.000000 2.085236 4 8 0 2.378035 0.000000 1.266230 5 6 0 3.601664 0.000000 1.855945 6 6 0 4.690436 0.000000 0.969898 7 6 0 5.976886 0.000000 1.460323 8 6 0 6.211332 0.000000 2.844535 9 6 0 5.123437 0.000000 3.713933 10 6 0 3.817969 -0.000000 3.235345 11 1 0 2.993263 -0.000000 3.933727 12 1 0 5.296740 -0.000000 4.785095 13 6 0 7.580056 0.000000 3.384982 14 8 0 8.592741 0.000000 2.719694 15 1 0 7.637734 0.000000 4.494336 16 1 0 6.826783 0.000000 0.789163 17 1 0 4.487629 0.000000 -0.093502 18 8 0 -1.096273 -0.000000 1.979601 19 6 0 -2.359604 -0.000000 1.284566 20 1 0 -3.117642 -0.000000 2.062840 21 1 0 -2.446519 0.888830 0.660916 22 1 0 -2.446519 -0.888830 0.660916 23 1 0 1.196928 -0.886085 2.728428 24 1 0 1.196928 0.886085 2.728428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198346 0.000000 3 C 2.429615 1.519434 0.000000 4 O 2.705962 2.379863 1.408793 0.000000 5 C 4.063610 3.662293 2.380961 1.358319 0.000000 6 C 4.802284 4.696730 3.634055 2.331311 1.403747 7 C 6.165273 5.983507 4.786090 3.604081 2.407945 8 C 6.843762 6.426972 5.037120 4.145505 2.790641 9 C 6.339031 5.709132 4.218736 3.678109 2.401648 10 C 5.015024 4.328856 2.830403 2.439431 1.396256 11 H 4.951907 4.056548 2.553386 2.737526 2.165024 12 H 7.148474 6.398465 4.879880 4.571789 3.384258 13 C 8.313632 7.890372 6.479976 5.616950 4.262107 14 O 9.025323 8.727460 7.388264 6.382407 5.065265 15 H 8.873559 8.319948 6.843987 6.171313 4.821926 16 H 6.884904 6.839750 5.743168 4.474254 3.396972 17 H 4.501134 4.670207 3.917591 2.509832 2.141326 18 O 2.258179 1.346441 2.330437 3.546790 4.699564 19 C 2.676318 2.360425 3.679542 4.737675 5.988588 20 H 3.728698 3.234926 4.349468 5.553112 6.722490 21 H 2.674510 2.656803 4.043329 4.942949 6.228854 22 H 2.674510 2.656803 4.043329 4.942949 6.228854 23 H 3.114608 2.136772 1.095471 2.078024 2.707236 24 H 3.114608 2.136772 1.095471 2.078024 2.707236 6 7 8 9 10 6 C 0.000000 7 C 1.376761 0.000000 8 C 2.413998 1.403926 0.000000 9 C 2.777989 2.409800 1.392612 0.000000 10 C 2.427643 2.794929 2.425061 1.390430 0.000000 11 H 3.415360 3.875531 3.397398 2.141484 1.080684 12 H 3.863074 3.393628 2.145287 1.085091 2.142076 13 C 3.765971 2.504888 1.471560 2.478545 3.765062 14 O 4.276654 2.903224 2.384679 3.608958 4.802535 15 H 4.594370 3.458851 2.180933 2.632626 4.021898 16 H 2.143978 1.082949 2.145538 3.384622 3.877727 17 H 1.082566 2.152268 3.406348 3.860157 3.395536 18 O 5.874138 7.092195 7.358614 6.456988 5.072146 19 C 7.057059 8.338343 8.711742 7.867511 6.478267 20 H 7.884199 9.114464 9.361666 8.404849 7.034022 21 H 7.198723 8.507809 8.973103 8.210674 6.830923 22 H 7.198723 8.507809 8.973103 8.210674 6.830923 23 H 4.010258 5.024066 5.093415 4.144133 2.812822 24 H 4.010258 5.024066 5.093415 4.144133 2.812822 11 12 13 14 15 11 H 0.000000 12 H 2.455776 0.000000 13 C 4.619502 2.678404 0.000000 14 O 5.729575 3.889666 1.211667 0.000000 15 H 4.678183 2.358981 1.110853 2.015290 0.000000 16 H 4.958241 4.278844 2.702905 2.616402 3.792882 17 H 4.295544 4.945237 4.654348 4.976546 5.565197 18 O 4.532428 6.981505 8.789413 9.717238 9.088827 19 C 5.972540 8.418629 10.159163 11.045970 10.499971 20 H 6.390882 8.843783 10.779091 11.728790 11.026798 21 H 6.410345 8.817989 10.427979 11.264716 10.824845 22 H 6.410345 8.817989 10.427979 11.264716 10.824845 23 H 2.337672 4.671562 6.477695 7.448709 6.737029 24 H 2.337672 4.671562 6.477695 7.448709 6.737029 16 17 18 19 20 16 H 0.000000 17 H 2.500147 0.000000 18 O 8.011988 5.956317 0.000000 19 C 9.199735 6.984531 1.441901 0.000000 20 H 10.025658 7.905059 2.023082 1.086431 0.000000 21 H 9.316683 7.031470 2.086172 1.089271 1.790478 22 H 9.316683 7.031470 2.086172 1.089271 1.790478 23 H 6.020063 4.424607 2.569953 3.939391 4.454623 24 H 6.020063 4.424607 2.569953 3.939391 4.454623 21 22 23 24 21 H 0.000000 22 H 1.777660 0.000000 23 H 4.549685 4.189190 0.000000 24 H 4.189190 4.549685 1.772170 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.703119 -2.511530 -0.000000 2 6 0 -1.540043 -2.800126 -0.000000 3 6 0 -0.371280 -1.829213 -0.000000 4 8 0 -0.877257 -0.514418 -0.000000 5 6 0 0.000000 0.522622 0.000000 6 6 0 -0.585276 1.798536 0.000000 7 6 0 0.211578 2.921254 0.000000 8 6 0 1.610405 2.801717 0.000000 9 6 0 2.179782 1.530820 0.000000 10 6 0 1.389627 0.386726 0.000000 11 1 0 1.859318 -0.586550 -0.000000 12 1 0 3.260222 1.430455 0.000000 13 6 0 2.476284 3.991566 0.000000 14 8 0 2.085692 5.138551 0.000000 15 1 0 3.564755 3.769696 0.000000 16 1 0 -0.225452 3.912104 0.000000 17 1 0 -1.665586 1.868394 0.000000 18 8 0 -1.056343 -4.056683 -0.000000 19 6 0 -2.045505 -5.105797 -0.000000 20 1 0 -1.481776 -6.034528 -0.000000 21 1 0 -2.671055 -5.033822 0.888830 22 1 0 -2.671055 -5.033822 -0.888830 23 1 0 0.242710 -2.023958 -0.886085 24 1 0 0.242710 -2.023958 0.886085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3229281 0.2280506 0.2139785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.2720011299 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.49D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262432/Gau-231233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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') 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) = -688.183818683 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 438 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 437 NOA= 51 NOB= 51 NVA= 386 NVB= 386 **** Warning!!: The largest alpha MO coefficient is 0.16676661D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=6997117146. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 69. 69 vectors produced by pass 0 Test12= 2.85D-14 1.45D-09 XBig12= 2.18D+02 9.23D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.85D-14 1.45D-09 XBig12= 7.26D+01 1.63D+00. 69 vectors produced by pass 2 Test12= 2.85D-14 1.45D-09 XBig12= 7.79D-01 8.23D-02. 69 vectors produced by pass 3 Test12= 2.85D-14 1.45D-09 XBig12= 6.05D-03 9.10D-03. 69 vectors produced by pass 4 Test12= 2.85D-14 1.45D-09 XBig12= 1.53D-05 4.39D-04. 66 vectors produced by pass 5 Test12= 2.85D-14 1.45D-09 XBig12= 2.58D-08 1.54D-05. 31 vectors produced by pass 6 Test12= 2.85D-14 1.45D-09 XBig12= 3.61D-11 6.08D-07. 3 vectors produced by pass 7 Test12= 2.85D-14 1.45D-09 XBig12= 4.83D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 69 vectors. Isotropic polarizability for W= 0.000000 139.72 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19280 -19.18533 -19.13435 -19.11825 -10.32367 Alpha occ. eigenvalues -- -10.26617 -10.26422 -10.25889 -10.24241 -10.20335 Alpha occ. eigenvalues -- -10.19676 -10.19490 -10.19037 -10.19017 -1.13453 Alpha occ. eigenvalues -- -1.10365 -1.04784 -1.04684 -0.88325 -0.81039 Alpha occ. eigenvalues -- -0.77595 -0.77109 -0.72624 -0.65355 -0.64206 Alpha occ. eigenvalues -- -0.59822 -0.58234 -0.56678 -0.54203 -0.53095 Alpha occ. eigenvalues -- -0.50863 -0.49554 -0.49054 -0.48716 -0.46740 Alpha occ. eigenvalues -- -0.44865 -0.44817 -0.43340 -0.42731 -0.41110 Alpha occ. eigenvalues -- -0.41071 -0.39315 -0.38965 -0.38442 -0.35783 Alpha occ. eigenvalues -- -0.34555 -0.33177 -0.30506 -0.28151 -0.26321 Alpha occ. eigenvalues -- -0.25212 Alpha virt. eigenvalues -- -0.06959 -0.03693 -0.01628 -0.01274 0.00062 Alpha virt. eigenvalues -- 0.01299 0.01742 0.01788 0.02729 0.02973 Alpha virt. eigenvalues -- 0.03079 0.04152 0.05055 0.05297 0.06012 Alpha virt. eigenvalues -- 0.06341 0.07176 0.07600 0.07779 0.09250 Alpha virt. eigenvalues -- 0.09467 0.10033 0.10928 0.11085 0.11466 Alpha virt. eigenvalues -- 0.12178 0.12736 0.12893 0.13457 0.13683 Alpha virt. eigenvalues -- 0.14451 0.15064 0.15426 0.15730 0.15997 Alpha virt. eigenvalues -- 0.16944 0.17194 0.17784 0.18109 0.18558 Alpha virt. eigenvalues -- 0.19283 0.19672 0.19992 0.20318 0.21074 Alpha virt. eigenvalues -- 0.21377 0.21379 0.21918 0.22168 0.22590 Alpha virt. eigenvalues -- 0.23147 0.23673 0.24270 0.25571 0.25834 Alpha virt. eigenvalues -- 0.26233 0.26458 0.27451 0.27835 0.28183 Alpha virt. eigenvalues -- 0.28191 0.28817 0.29766 0.30739 0.31197 Alpha virt. eigenvalues -- 0.31507 0.32039 0.32346 0.32402 0.33585 Alpha virt. eigenvalues -- 0.33918 0.35192 0.35417 0.36656 0.37539 Alpha virt. eigenvalues -- 0.38395 0.39716 0.40523 0.41047 0.43872 Alpha virt. eigenvalues -- 0.44902 0.45042 0.45711 0.46781 0.47191 Alpha virt. eigenvalues -- 0.48619 0.49533 0.49730 0.50509 0.51022 Alpha virt. eigenvalues -- 0.51414 0.51588 0.52285 0.53616 0.54039 Alpha virt. eigenvalues -- 0.54446 0.55273 0.56106 0.56368 0.58088 Alpha virt. eigenvalues -- 0.58785 0.59682 0.60413 0.60690 0.62119 Alpha virt. eigenvalues -- 0.62534 0.62957 0.63810 0.64671 0.66000 Alpha virt. eigenvalues -- 0.67211 0.67306 0.68027 0.68815 0.69036 Alpha virt. eigenvalues -- 0.69325 0.70370 0.72602 0.73292 0.74109 Alpha virt. eigenvalues -- 0.74773 0.75907 0.76434 0.76915 0.77678 Alpha virt. eigenvalues -- 0.77963 0.78495 0.80110 0.81327 0.81942 Alpha virt. eigenvalues -- 0.83242 0.83517 0.84981 0.86579 0.86973 Alpha virt. eigenvalues -- 0.87585 0.89797 0.90491 0.91869 0.93258 Alpha virt. eigenvalues -- 0.94185 0.95497 0.97841 0.98998 0.99113 Alpha virt. eigenvalues -- 1.01275 1.02403 1.03831 1.05544 1.05881 Alpha virt. eigenvalues -- 1.06780 1.08453 1.08715 1.09048 1.11233 Alpha virt. eigenvalues -- 1.11399 1.12886 1.13398 1.13751 1.14943 Alpha virt. eigenvalues -- 1.16717 1.17663 1.18160 1.19412 1.20112 Alpha virt. eigenvalues -- 1.22065 1.22282 1.23790 1.24536 1.25030 Alpha virt. eigenvalues -- 1.28471 1.28914 1.30320 1.31738 1.32665 Alpha virt. eigenvalues -- 1.33545 1.33987 1.34468 1.36606 1.38498 Alpha virt. eigenvalues -- 1.41037 1.42120 1.43186 1.45185 1.46837 Alpha virt. eigenvalues -- 1.49364 1.51147 1.52492 1.52601 1.54336 Alpha virt. eigenvalues -- 1.54957 1.55734 1.58863 1.59799 1.61529 Alpha virt. eigenvalues -- 1.62858 1.64108 1.66281 1.70422 1.71049 Alpha virt. eigenvalues -- 1.71581 1.73347 1.74465 1.76187 1.77235 Alpha virt. eigenvalues -- 1.78275 1.78558 1.80083 1.83272 1.86007 Alpha virt. eigenvalues -- 1.86075 1.88278 1.92675 1.94091 1.94103 Alpha virt. eigenvalues -- 1.96076 1.98799 2.01540 2.05900 2.06358 Alpha virt. eigenvalues -- 2.07359 2.12101 2.14151 2.14226 2.16922 Alpha virt. eigenvalues -- 2.18751 2.21646 2.25128 2.25612 2.26382 Alpha virt. eigenvalues -- 2.28363 2.32685 2.34458 2.35281 2.36603 Alpha virt. eigenvalues -- 2.40786 2.44183 2.44331 2.47896 2.49524 Alpha virt. eigenvalues -- 2.52595 2.56182 2.57241 2.60967 2.61672 Alpha virt. eigenvalues -- 2.62846 2.63897 2.64986 2.68115 2.70335 Alpha virt. eigenvalues -- 2.73044 2.73523 2.73590 2.73979 2.75805 Alpha virt. eigenvalues -- 2.77012 2.79044 2.80485 2.84463 2.87165 Alpha virt. eigenvalues -- 2.87723 2.88720 2.92746 2.94870 2.97099 Alpha virt. eigenvalues -- 3.00516 3.06592 3.07584 3.09083 3.09810 Alpha virt. eigenvalues -- 3.10118 3.10734 3.12817 3.13393 3.16792 Alpha virt. eigenvalues -- 3.20768 3.20818 3.24036 3.24225 3.27323 Alpha virt. eigenvalues -- 3.28463 3.30551 3.31795 3.33337 3.33900 Alpha virt. eigenvalues -- 3.34763 3.35450 3.36266 3.37420 3.39114 Alpha virt. eigenvalues -- 3.41619 3.42189 3.42869 3.44584 3.46605 Alpha virt. eigenvalues -- 3.47812 3.48375 3.50358 3.51937 3.54930 Alpha virt. eigenvalues -- 3.57164 3.57306 3.57890 3.59789 3.59802 Alpha virt. eigenvalues -- 3.61258 3.62632 3.63442 3.64215 3.68109 Alpha virt. eigenvalues -- 3.69494 3.71202 3.74099 3.76265 3.76847 Alpha virt. eigenvalues -- 3.81342 3.82803 3.86933 3.88161 3.91810 Alpha virt. eigenvalues -- 3.94771 3.95127 3.96245 3.98724 4.03830 Alpha virt. eigenvalues -- 4.05613 4.10061 4.12242 4.15066 4.15280 Alpha virt. eigenvalues -- 4.16712 4.19563 4.23034 4.33846 4.47135 Alpha virt. eigenvalues -- 4.54128 4.67117 4.79825 4.90464 4.96948 Alpha virt. eigenvalues -- 5.01439 5.04418 5.06523 5.23609 5.26174 Alpha virt. eigenvalues -- 5.27778 5.37480 5.51079 5.70017 6.01853 Alpha virt. eigenvalues -- 6.05276 6.07706 6.75895 6.79568 6.86418 Alpha virt. eigenvalues -- 6.87120 6.90718 6.96515 6.97928 6.99437 Alpha virt. eigenvalues -- 7.01677 7.02812 7.09316 7.12614 7.20926 Alpha virt. eigenvalues -- 7.22064 7.24341 7.25392 7.38140 7.45583 Alpha virt. eigenvalues -- 7.49545 7.55188 23.72487 23.95959 23.97799 Alpha virt. eigenvalues -- 23.99170 24.02565 24.05021 24.11922 24.13706 Alpha virt. eigenvalues -- 24.16769 24.19590 49.96342 49.99742 50.00111 Alpha virt. eigenvalues -- 50.05113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.078726 0.409086 0.007177 0.040623 -0.006981 0.026894 2 C 0.409086 8.089872 -2.775628 -0.397798 0.214683 1.142714 3 C 0.007177 -2.775628 8.519194 0.570919 -0.415663 -1.462393 4 O 0.040623 -0.397798 0.570919 8.427487 0.322951 -1.060269 5 C -0.006981 0.214683 -0.415663 0.322951 9.815325 -1.071113 6 C 0.026894 1.142714 -1.462393 -1.060269 -1.071113 15.132936 7 C -0.000708 -0.037644 0.191459 0.043286 0.160716 -1.934979 8 C 0.000389 -0.047060 -0.176579 -0.013051 -1.395710 0.759181 9 C 0.000656 -0.056627 0.143577 0.048242 -0.931701 -1.355159 10 C -0.009025 -1.392325 1.200138 0.473519 -0.423528 -4.962470 11 H 0.000093 -0.006164 0.003673 -0.008376 -0.109102 0.003231 12 H 0.000001 -0.000530 0.001577 -0.000355 0.018831 -0.018250 13 C 0.000024 -0.012517 -0.035749 0.007525 -0.309970 0.285308 14 O -0.000000 -0.000058 -0.000247 0.000030 0.006925 0.013153 15 H -0.000000 0.000031 0.000188 -0.000051 0.024450 -0.016383 16 H 0.000000 0.000210 -0.000025 -0.000764 0.011979 -0.073188 17 H -0.000033 -0.004952 0.003391 0.006249 -0.060468 0.467767 18 O -0.078836 -0.002941 0.075040 -0.000431 0.007852 0.006793 19 C -0.019501 0.144133 -0.325300 -0.002774 0.016511 0.024084 20 H 0.002384 -0.004516 0.023719 0.000002 -0.000230 -0.000052 21 H -0.003121 0.002534 -0.007453 0.000019 -0.000564 -0.000197 22 H -0.003121 0.002534 -0.007453 0.000019 -0.000564 -0.000197 23 H -0.003192 -0.031950 0.441324 -0.029925 -0.085886 -0.032099 24 H -0.003192 -0.031950 0.441324 -0.029925 -0.085886 -0.032099 7 8 9 10 11 12 1 O -0.000708 0.000389 0.000656 -0.009025 0.000093 0.000001 2 C -0.037644 -0.047060 -0.056627 -1.392325 -0.006164 -0.000530 3 C 0.191459 -0.176579 0.143577 1.200138 0.003673 0.001577 4 O 0.043286 -0.013051 0.048242 0.473519 -0.008376 -0.000355 5 C 0.160716 -1.395710 -0.931701 -0.423528 -0.109102 0.018831 6 C -1.934979 0.759181 -1.355159 -4.962470 0.003231 -0.018250 7 C 7.887011 0.173129 -0.398247 -0.042630 -0.010066 0.012326 8 C 0.173129 7.371981 0.451006 -0.909889 0.014242 -0.086615 9 C -0.398247 0.451006 6.664284 1.678156 -0.012525 0.404040 10 C -0.042630 -0.909889 1.678156 10.117422 0.458452 0.009056 11 H -0.010066 0.014242 -0.012525 0.458452 0.577268 -0.006090 12 H 0.012326 -0.086615 0.404040 0.009056 -0.006090 0.575752 13 C 0.207997 -0.521984 -0.483653 -0.035190 0.004265 -0.011422 14 O -0.182590 0.005482 0.060802 0.010968 -0.000010 0.000194 15 H -0.073093 -0.222200 0.185883 0.070688 0.000056 0.008981 16 H 0.426190 -0.029783 0.021119 0.001007 0.000097 -0.000384 17 H -0.130843 0.029926 0.003591 0.034393 -0.000352 0.000098 18 O -0.000825 -0.000637 -0.000307 0.005575 -0.000035 0.000001 19 C -0.000971 -0.000459 -0.002261 -0.036107 -0.000017 0.000001 20 H 0.000003 0.000004 0.000004 0.000415 0.000000 0.000000 21 H -0.000005 -0.000007 0.000003 -0.000004 -0.000000 0.000000 22 H -0.000005 -0.000007 0.000003 -0.000004 -0.000000 0.000000 23 H 0.000068 -0.001817 0.017746 0.070379 -0.001296 0.000047 24 H 0.000068 -0.001817 0.017746 0.070379 -0.001296 0.000047 13 14 15 16 17 18 1 O 0.000024 -0.000000 -0.000000 0.000000 -0.000033 -0.078836 2 C -0.012517 -0.000058 0.000031 0.000210 -0.004952 -0.002941 3 C -0.035749 -0.000247 0.000188 -0.000025 0.003391 0.075040 4 O 0.007525 0.000030 -0.000051 -0.000764 0.006249 -0.000431 5 C -0.309970 0.006925 0.024450 0.011979 -0.060468 0.007852 6 C 0.285308 0.013153 -0.016383 -0.073188 0.467767 0.006793 7 C 0.207997 -0.182590 -0.073093 0.426190 -0.130843 -0.000825 8 C -0.521984 0.005482 -0.222200 -0.029783 0.029926 -0.000637 9 C -0.483653 0.060802 0.185883 0.021119 0.003591 -0.000307 10 C -0.035190 0.010968 0.070688 0.001007 0.034393 0.005575 11 H 0.004265 -0.000010 0.000056 0.000097 -0.000352 -0.000035 12 H -0.011422 0.000194 0.008981 -0.000384 0.000098 0.000001 13 C 5.899218 0.416093 0.354238 -0.016410 0.002894 -0.000079 14 O 0.416093 8.146159 -0.069484 0.006859 0.000103 -0.000000 15 H 0.354238 -0.069484 0.659176 0.000295 0.000031 -0.000000 16 H -0.016410 0.006859 0.000295 0.533889 -0.005472 0.000000 17 H 0.002894 0.000103 0.000031 -0.005472 0.547636 -0.000006 18 O -0.000079 -0.000000 -0.000000 0.000000 -0.000006 8.308284 19 C -0.000049 -0.000000 0.000000 0.000001 -0.000011 0.195881 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.045578 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.032191 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.032191 23 H -0.000460 0.000000 0.000000 -0.000001 0.000112 0.007301 24 H -0.000460 0.000000 0.000000 -0.000001 0.000112 0.007301 19 20 21 22 23 24 1 O -0.019501 0.002384 -0.003121 -0.003121 -0.003192 -0.003192 2 C 0.144133 -0.004516 0.002534 0.002534 -0.031950 -0.031950 3 C -0.325300 0.023719 -0.007453 -0.007453 0.441324 0.441324 4 O -0.002774 0.000002 0.000019 0.000019 -0.029925 -0.029925 5 C 0.016511 -0.000230 -0.000564 -0.000564 -0.085886 -0.085886 6 C 0.024084 -0.000052 -0.000197 -0.000197 -0.032099 -0.032099 7 C -0.000971 0.000003 -0.000005 -0.000005 0.000068 0.000068 8 C -0.000459 0.000004 -0.000007 -0.000007 -0.001817 -0.001817 9 C -0.002261 0.000004 0.000003 0.000003 0.017746 0.017746 10 C -0.036107 0.000415 -0.000004 -0.000004 0.070379 0.070379 11 H -0.000017 0.000000 -0.000000 -0.000000 -0.001296 -0.001296 12 H 0.000001 0.000000 0.000000 0.000000 0.000047 0.000047 13 C -0.000049 0.000000 -0.000000 -0.000000 -0.000460 -0.000460 14 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H -0.000011 0.000000 0.000000 0.000000 0.000112 0.000112 18 O 0.195881 -0.045578 -0.032191 -0.032191 0.007301 0.007301 19 C 4.872761 0.395790 0.420576 0.420576 -0.000552 -0.000552 20 H 0.395790 0.547085 -0.027604 -0.027604 0.000005 0.000005 21 H 0.420576 -0.027604 0.534040 -0.032974 -0.000056 0.000157 22 H 0.420576 -0.027604 -0.032974 0.534040 0.000157 -0.000056 23 H -0.000552 0.000005 -0.000056 0.000157 0.554297 -0.052129 24 H -0.000552 0.000005 0.000157 -0.000056 -0.052129 0.554297 Mulliken charges: 1 1 O -0.438345 2 C 0.796861 3 C -0.416210 4 O -0.397152 5 C 0.297145 6 C 0.156787 7 C -0.289647 8 C 0.602276 9 C -0.456379 10 C -0.389373 11 H 0.093950 12 H 0.092694 13 C 0.250381 14 O -0.414380 15 H 0.077192 16 H 0.124382 17 H 0.105836 18 O -0.419971 19 C -0.101758 20 H 0.136167 21 H 0.146847 22 H 0.146847 23 H 0.147926 24 H 0.147926 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.438345 2 C 0.796861 3 C -0.120357 4 O -0.397152 5 C 0.297145 6 C 0.262622 7 C -0.165265 8 C 0.602276 9 C -0.363685 10 C -0.295423 13 C 0.327572 14 O -0.414380 18 O -0.419971 19 C 0.328102 APT charges: 1 1 O -0.720540 2 C 1.231397 3 C 0.454505 4 O -1.018884 5 C 0.822137 6 C -0.239627 7 C 0.129080 8 C -0.491969 9 C 0.174188 10 C -0.273822 11 H 0.053929 12 H 0.041654 13 C 1.083295 14 O -0.811819 15 H -0.066197 16 H 0.073450 17 H 0.065051 18 O -0.939663 19 C 0.489041 20 H 0.005259 21 H -0.011598 22 H -0.011598 23 H -0.018636 24 H -0.018636 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.720540 2 C 1.231397 3 C 0.417233 4 O -1.018884 5 C 0.822137 6 C -0.174576 7 C 0.202530 8 C -0.491969 9 C 0.215842 10 C -0.219893 13 C 1.017098 14 O -0.811819 18 O -0.939663 19 C 0.471104 Electronic spatial extent (au): = 4732.5222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2801 Y= -6.1830 Z= -0.0000 Tot= 6.3141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9982 YY= -89.8380 ZZ= -81.8657 XY= -5.6935 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9024 YY= -4.9373 ZZ= 3.0349 XY= -5.6935 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4181 YYY= -284.1138 ZZZ= -0.0000 XYY= -99.3282 XXY= -9.1748 XXZ= 0.0000 XZZ= -9.0680 YZZ= -14.7979 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.4576 YYYY= -5028.4978 ZZZZ= -98.6576 XXXY= -994.7319 XXXZ= 0.0000 YYYX= -1109.8653 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1013.6423 XXZZ= -256.0313 YYZZ= -777.8934 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -320.4743 N-N= 8.152720011299D+02 E-N=-3.239308032961D+03 KE= 6.855798665582D+02 Symmetry A' KE= 6.581340192608D+02 Symmetry A" KE= 2.744584729743D+01 Exact polarizability: 142.722 31.153 198.158 -0.000 -0.000 78.283 Approx polarizability: 229.118 18.653 273.749 -0.000 -0.000 122.794 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6333 -1.5177 -0.0008 -0.0006 -0.0005 1.7584 Low frequencies --- 27.4314 32.6219 72.6792 Diagonal vibrational polarizability: 17.2593696 42.8669131 44.6362978 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 -- 27.4313 32.6214 72.6792 Red. masses -- 5.4782 6.1069 5.5062 Frc consts -- 0.0024 0.0038 0.0171 IR Inten -- 0.0753 0.4203 0.3142 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.12 -0.00 -0.00 0.40 -0.07 -0.14 0.00 2 6 -0.00 0.00 -0.03 -0.00 0.00 0.08 -0.04 0.00 -0.00 3 6 -0.00 0.00 -0.15 -0.00 0.00 -0.08 -0.13 0.11 -0.00 4 8 -0.00 0.00 -0.18 -0.00 0.00 -0.20 -0.18 0.10 0.00 5 6 -0.00 0.00 -0.14 -0.00 0.00 -0.14 -0.14 0.07 0.00 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.23 -0.06 0.11 0.00 7 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.01 0.06 0.00 8 6 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.03 0.00 9 6 -0.00 -0.00 -0.14 -0.00 -0.00 0.10 -0.08 -0.06 0.00 10 6 -0.00 -0.00 -0.21 -0.00 -0.00 0.02 -0.15 -0.01 0.00 11 1 -0.00 -0.00 -0.32 -0.00 -0.00 0.07 -0.20 -0.03 0.00 12 1 -0.00 -0.00 -0.19 -0.00 -0.00 0.23 -0.08 -0.13 0.00 13 6 0.00 -0.00 0.11 0.00 -0.00 0.14 0.11 -0.10 -0.00 14 8 0.00 -0.00 0.26 0.00 -0.00 0.10 0.22 -0.06 -0.00 15 1 0.00 -0.00 0.04 0.00 -0.00 0.27 0.09 -0.20 -0.00 16 1 0.00 0.00 0.17 0.00 0.00 -0.21 0.07 0.09 0.00 17 1 -0.00 0.00 0.03 -0.00 0.00 -0.35 -0.06 0.18 0.00 18 8 0.00 0.00 0.18 0.00 0.00 -0.17 0.13 0.06 -0.00 19 6 0.00 -0.00 0.30 0.00 -0.00 0.03 0.29 -0.08 -0.00 20 1 0.00 0.00 0.47 0.00 0.00 -0.22 0.43 0.00 0.00 21 1 -0.04 0.14 0.26 0.26 -0.08 0.22 0.28 -0.18 0.00 22 1 0.04 -0.14 0.26 -0.26 0.08 0.22 0.28 -0.18 -0.00 23 1 -0.06 -0.04 -0.18 -0.01 -0.09 -0.06 -0.12 0.14 0.00 24 1 0.06 0.04 -0.18 0.01 0.09 -0.06 -0.12 0.14 -0.00 4 5 6 A" A" A" Frequencies -- 88.8788 122.0676 129.4317 Red. masses -- 4.4602 1.1663 3.2835 Frc consts -- 0.0208 0.0102 0.0324 IR Inten -- 1.6029 0.0000 5.2102 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.00 2 6 -0.00 -0.00 0.11 0.00 0.00 0.02 -0.00 0.00 -0.07 3 6 -0.00 0.00 0.26 0.00 -0.00 -0.01 0.00 -0.00 -0.15 4 8 -0.00 0.00 0.07 0.00 -0.00 -0.04 0.00 -0.00 0.23 5 6 -0.00 0.00 -0.05 0.00 -0.00 -0.02 0.00 -0.00 0.09 6 6 -0.00 0.00 -0.12 0.00 -0.00 0.01 0.00 -0.00 -0.07 7 6 0.00 0.00 -0.15 -0.00 -0.00 0.03 0.00 -0.00 -0.16 8 6 -0.00 -0.00 -0.14 -0.00 -0.00 0.02 0.00 -0.00 -0.11 9 6 -0.00 -0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.01 0.00 -0.00 0.10 11 1 -0.00 -0.00 -0.06 0.00 -0.00 -0.03 0.00 -0.00 0.21 12 1 -0.00 -0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.03 13 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.05 14 8 0.00 -0.00 0.26 -0.00 0.00 -0.03 -0.00 0.00 0.14 15 1 0.00 -0.00 -0.14 -0.00 0.00 0.04 -0.00 0.00 -0.15 16 1 0.00 0.00 -0.15 -0.00 -0.00 0.04 0.00 -0.00 -0.26 17 1 -0.00 0.00 -0.11 0.00 -0.00 0.01 0.00 -0.00 -0.11 18 8 0.00 0.00 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 19 6 0.00 -0.00 -0.18 -0.00 0.00 -0.04 -0.00 0.00 0.09 20 1 0.00 0.00 -0.15 -0.00 0.00 0.51 -0.00 0.00 0.39 21 1 -0.17 -0.07 -0.29 -0.38 0.31 -0.34 -0.10 0.23 0.00 22 1 0.17 0.07 -0.29 0.38 -0.31 -0.34 0.10 -0.23 0.00 23 1 0.16 -0.08 0.39 -0.01 -0.02 -0.01 -0.21 0.19 -0.34 24 1 -0.16 0.08 0.39 0.01 0.02 -0.01 0.21 -0.19 -0.34 7 8 9 A" A' A" Frequencies -- 169.3853 184.4187 195.6076 Red. masses -- 2.6556 6.5714 3.2860 Frc consts -- 0.0449 0.1317 0.0741 IR Inten -- 6.8883 8.5224 7.3393 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.04 0.19 0.03 -0.00 -0.00 -0.00 -0.03 2 6 -0.00 -0.00 0.07 0.16 -0.06 -0.00 -0.00 0.00 -0.02 3 6 -0.00 -0.00 -0.18 0.15 -0.05 -0.00 -0.00 0.00 0.08 4 8 0.00 0.00 0.05 0.01 -0.09 0.00 -0.00 0.00 0.19 5 6 0.00 -0.00 -0.01 -0.10 0.00 -0.00 0.00 0.00 -0.04 6 6 0.00 -0.00 -0.04 -0.15 -0.01 -0.00 0.00 0.00 -0.06 7 6 0.00 -0.00 -0.03 -0.19 0.04 -0.00 0.00 -0.00 -0.05 8 6 0.00 0.00 0.02 -0.18 0.08 0.00 0.00 -0.00 0.03 9 6 0.00 0.00 0.01 -0.16 0.09 -0.00 0.00 -0.00 -0.08 10 6 0.00 0.00 -0.03 -0.10 0.06 -0.00 0.00 -0.00 -0.18 11 1 0.00 0.00 -0.05 -0.06 0.09 -0.00 -0.00 -0.00 -0.25 12 1 0.00 0.00 0.03 -0.16 0.13 -0.00 0.00 -0.00 -0.07 13 6 -0.00 0.00 0.07 0.03 -0.07 0.00 -0.00 0.00 0.26 14 8 -0.00 0.00 -0.04 0.36 0.04 -0.00 -0.00 -0.00 -0.12 15 1 -0.00 0.00 0.22 -0.03 -0.36 0.00 0.00 0.00 0.83 16 1 -0.00 -0.00 -0.05 -0.25 0.01 -0.00 0.00 0.00 -0.03 17 1 0.00 -0.00 -0.05 -0.15 -0.05 -0.00 0.00 0.00 -0.03 18 8 -0.00 -0.00 0.23 0.03 -0.10 -0.00 0.00 0.00 -0.08 19 6 -0.00 -0.00 -0.15 -0.17 0.07 0.00 0.00 -0.00 0.05 20 1 -0.00 -0.00 -0.38 -0.34 -0.04 0.00 0.00 0.00 0.11 21 1 -0.08 -0.27 -0.19 -0.15 0.19 -0.00 0.04 0.08 0.08 22 1 0.08 0.27 -0.19 -0.15 0.19 0.00 -0.04 -0.08 0.08 23 1 -0.27 0.07 -0.38 0.16 0.00 -0.00 0.00 0.07 0.07 24 1 0.27 -0.07 -0.38 0.16 0.00 0.00 -0.00 -0.07 0.07 10 11 12 A' A' A" Frequencies -- 208.5552 275.7446 329.0679 Red. masses -- 7.5013 4.8189 3.6459 Frc consts -- 0.1922 0.2159 0.2326 IR Inten -- 0.5674 17.9090 4.8957 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 -0.21 0.00 -0.07 0.27 -0.00 0.00 0.00 -0.01 2 6 -0.17 -0.14 -0.00 -0.10 0.13 0.00 0.00 -0.00 0.01 3 6 -0.11 -0.12 0.00 0.02 -0.05 -0.00 -0.00 -0.00 0.03 4 8 0.07 -0.03 0.00 0.10 -0.06 -0.00 0.00 -0.00 0.14 5 6 0.09 -0.00 -0.00 0.08 -0.08 -0.00 -0.00 0.00 -0.14 6 6 0.07 0.00 -0.00 -0.03 -0.14 -0.00 -0.00 0.00 -0.23 7 6 -0.00 0.07 -0.00 -0.14 -0.07 -0.00 0.00 0.00 0.14 8 6 0.01 0.19 0.00 -0.13 -0.00 0.00 0.00 0.00 0.28 9 6 0.04 0.19 -0.00 -0.04 0.04 0.00 -0.00 0.00 0.08 10 6 0.11 0.12 -0.00 0.07 -0.03 -0.00 -0.00 0.00 -0.12 11 1 0.19 0.15 -0.00 0.13 -0.00 -0.00 -0.00 0.00 -0.18 12 1 0.05 0.24 -0.00 -0.03 0.15 -0.00 -0.00 -0.00 0.04 13 6 0.06 0.19 0.00 -0.06 -0.07 0.00 0.00 -0.00 -0.13 14 8 0.19 0.23 -0.00 0.10 -0.02 0.00 -0.00 -0.00 0.01 15 1 0.05 0.09 0.00 -0.08 -0.20 0.00 0.00 0.00 -0.71 16 1 -0.11 0.03 0.00 -0.22 -0.10 0.00 0.00 0.00 0.17 17 1 0.07 -0.03 -0.00 -0.04 -0.26 -0.00 -0.00 0.00 -0.43 18 8 -0.13 -0.14 -0.00 -0.08 0.15 -0.00 -0.00 -0.00 -0.01 19 6 -0.03 -0.24 0.00 0.21 -0.09 0.00 -0.00 -0.00 0.01 20 1 0.08 -0.18 0.00 0.47 0.06 -0.00 -0.00 -0.00 0.01 21 1 -0.03 -0.32 0.00 0.20 -0.28 0.01 0.01 0.01 0.01 22 1 -0.03 -0.32 -0.00 0.20 -0.28 -0.01 -0.01 -0.01 0.01 23 1 -0.13 -0.18 0.00 -0.00 -0.12 -0.00 -0.06 0.06 -0.02 24 1 -0.13 -0.18 -0.00 -0.00 -0.12 0.00 0.06 -0.06 -0.02 13 14 15 A' A" A' Frequencies -- 352.8425 433.0802 444.2091 Red. masses -- 4.9904 2.9575 8.5357 Frc consts -- 0.3661 0.3268 0.9923 IR Inten -- 7.0458 0.4164 0.5286 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 -0.25 0.00 0.00 0.00 -0.01 0.04 0.11 0.00 2 6 -0.05 0.05 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 3 6 -0.08 0.04 -0.00 -0.00 0.00 0.01 -0.07 -0.06 0.00 4 8 0.04 0.03 -0.00 -0.00 0.00 0.01 -0.23 -0.15 0.00 5 6 0.13 -0.07 -0.00 0.00 -0.00 -0.02 -0.14 -0.23 0.00 6 6 0.03 -0.14 -0.00 0.00 -0.00 0.18 0.04 -0.19 -0.00 7 6 -0.10 -0.07 0.00 -0.00 0.00 -0.19 0.11 -0.21 -0.00 8 6 -0.10 -0.00 0.00 -0.00 0.00 0.04 0.13 0.02 0.00 9 6 0.01 0.04 0.00 -0.00 0.00 0.23 -0.03 -0.13 -0.00 10 6 0.13 -0.04 -0.00 0.00 -0.00 -0.22 -0.11 -0.15 -0.00 11 1 0.20 -0.01 0.00 0.00 0.00 -0.45 -0.05 -0.12 0.00 12 1 0.02 0.17 0.00 0.00 0.00 0.49 -0.05 -0.33 0.00 13 6 -0.06 -0.04 0.00 -0.00 -0.00 -0.05 0.04 0.31 0.00 14 8 0.06 -0.01 -0.00 -0.00 -0.00 0.02 0.09 0.36 0.00 15 1 -0.08 -0.14 0.00 -0.00 -0.00 -0.21 0.05 0.37 -0.00 16 1 -0.19 -0.11 0.00 -0.00 -0.00 -0.45 -0.01 -0.26 -0.00 17 1 0.02 -0.29 -0.00 0.00 -0.00 0.36 0.05 -0.05 -0.00 18 8 0.13 0.14 0.00 0.00 -0.00 -0.01 0.06 0.06 0.00 19 6 -0.00 0.30 0.00 -0.00 0.00 0.00 0.06 0.12 -0.00 20 1 -0.18 0.20 0.00 -0.00 -0.00 0.00 0.01 0.09 -0.00 21 1 -0.00 0.43 -0.01 0.00 0.00 0.00 0.06 0.15 -0.00 22 1 -0.00 0.43 0.01 -0.00 -0.00 0.00 0.06 0.15 0.00 23 1 -0.09 -0.02 0.00 -0.01 -0.01 0.01 -0.05 0.00 -0.00 24 1 -0.09 -0.02 -0.00 0.01 0.01 0.01 -0.05 0.00 0.00 16 17 18 A' A" A" Frequencies -- 504.7783 521.7307 609.4801 Red. masses -- 5.3548 2.4985 2.8888 Frc consts -- 0.8039 0.4007 0.6323 IR Inten -- 1.7153 15.6870 6.3958 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 2 6 -0.09 0.04 0.00 -0.00 0.00 -0.01 0.00 0.00 0.35 3 6 0.15 -0.23 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.06 4 8 0.22 -0.21 0.00 0.00 -0.00 -0.07 -0.00 0.00 -0.05 5 6 -0.14 0.06 -0.00 -0.00 0.00 0.26 0.00 0.00 0.00 6 6 -0.12 0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.07 0.03 0.00 0.00 0.00 -0.10 -0.00 -0.00 0.00 8 6 0.08 -0.00 -0.00 0.00 0.00 0.20 -0.00 -0.00 -0.01 9 6 -0.02 -0.04 0.00 -0.00 -0.00 -0.11 0.00 -0.00 0.00 10 6 -0.17 0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 11 1 -0.29 0.05 0.00 -0.00 0.00 -0.40 -0.00 -0.00 -0.06 12 1 -0.03 -0.19 0.00 -0.00 -0.00 -0.51 0.00 -0.00 -0.04 13 6 0.07 0.02 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 14 8 -0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 15 1 0.08 0.09 0.00 0.00 0.00 -0.16 -0.00 0.00 0.02 16 1 0.17 0.08 0.00 0.00 0.00 -0.51 0.00 -0.00 0.01 17 1 -0.11 0.30 0.00 -0.00 0.00 -0.40 -0.00 -0.00 -0.01 18 8 0.00 0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 19 6 0.07 0.14 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.07 0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 21 1 0.06 0.14 -0.00 -0.00 -0.00 -0.00 0.06 0.08 0.04 22 1 0.06 0.14 0.00 0.00 0.00 -0.00 -0.06 -0.08 0.04 23 1 0.09 -0.39 -0.01 0.03 -0.04 0.02 -0.54 -0.18 -0.28 24 1 0.09 -0.39 0.01 -0.03 0.04 0.02 0.54 0.18 -0.28 19 20 21 A' A' A' Frequencies -- 628.3132 654.9768 716.7078 Red. masses -- 6.7539 7.2346 4.7196 Frc consts -- 1.5709 1.8286 1.4284 IR Inten -- 11.9449 4.4429 35.9848 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.09 -0.00 0.02 0.08 -0.00 0.01 -0.19 0.00 2 6 -0.02 -0.05 0.00 -0.01 -0.04 0.00 0.08 0.11 -0.00 3 6 -0.10 -0.15 0.00 -0.13 -0.04 0.00 0.24 0.16 -0.00 4 8 -0.13 -0.13 -0.00 -0.16 -0.06 -0.00 -0.04 -0.01 0.00 5 6 0.02 -0.17 -0.00 -0.10 -0.02 0.00 -0.04 -0.08 0.00 6 6 0.29 0.02 -0.00 -0.18 -0.13 -0.00 0.04 -0.12 -0.00 7 6 0.02 0.25 -0.00 0.03 -0.26 0.00 0.01 -0.09 0.00 8 6 -0.01 0.21 -0.00 0.10 0.05 -0.00 0.04 0.08 -0.00 9 6 -0.25 0.16 -0.00 0.27 0.26 0.00 -0.10 0.07 0.00 10 6 -0.00 -0.04 0.00 0.03 0.40 -0.00 -0.06 0.04 -0.00 11 1 0.29 0.10 0.00 0.07 0.42 -0.00 0.10 0.12 -0.00 12 1 -0.25 0.22 0.00 0.26 0.20 -0.00 -0.11 -0.01 0.00 13 6 0.20 -0.05 0.00 0.11 -0.07 0.00 0.16 0.02 -0.00 14 8 -0.11 -0.18 -0.00 -0.04 -0.15 0.00 -0.05 -0.06 0.00 15 1 0.22 0.05 -0.00 0.12 -0.03 0.00 0.17 0.10 0.00 16 1 -0.21 0.15 0.00 -0.01 -0.28 -0.00 -0.17 -0.17 0.00 17 1 0.28 0.02 0.00 -0.17 0.02 -0.00 0.04 -0.10 -0.00 18 8 0.07 -0.01 -0.00 0.06 -0.03 -0.00 -0.21 0.14 0.00 19 6 0.05 0.08 -0.00 0.02 0.03 0.00 -0.05 -0.05 -0.00 20 1 -0.06 0.01 -0.00 -0.07 -0.02 0.00 0.29 0.15 -0.00 21 1 0.05 0.14 -0.01 0.03 0.09 -0.00 -0.05 -0.26 0.01 22 1 0.05 0.14 0.01 0.03 0.09 0.00 -0.05 -0.26 -0.01 23 1 -0.10 -0.15 0.00 -0.11 -0.01 0.00 0.27 0.29 -0.01 24 1 -0.10 -0.15 -0.00 -0.11 -0.01 -0.00 0.27 0.29 0.01 22 23 24 A" A' A" Frequencies -- 732.0158 803.1895 815.2035 Red. masses -- 3.1973 5.1232 1.3536 Frc consts -- 1.0094 1.9473 0.5300 IR Inten -- 0.5749 6.4475 18.6403 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 -0.04 0.07 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.05 -0.00 -0.00 0.00 0.00 0.02 3 6 -0.00 -0.00 -0.00 -0.09 0.10 0.00 -0.00 0.00 -0.01 4 8 0.00 0.00 -0.02 0.21 0.13 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.25 0.06 0.05 -0.00 0.00 0.00 0.08 6 6 -0.00 0.00 -0.13 -0.15 -0.10 0.00 -0.00 -0.00 0.02 7 6 0.00 0.00 0.16 -0.12 -0.11 -0.00 -0.00 -0.00 0.03 8 6 -0.00 -0.00 -0.23 0.06 0.06 -0.00 0.00 0.00 0.02 9 6 0.00 -0.00 0.16 -0.15 -0.04 0.00 -0.00 -0.00 -0.07 10 6 0.00 -0.00 -0.12 -0.07 -0.07 0.00 -0.00 -0.00 -0.13 11 1 -0.00 -0.00 -0.59 -0.15 -0.09 -0.00 -0.00 -0.00 0.78 12 1 0.00 -0.00 0.23 -0.16 -0.18 -0.00 -0.00 -0.00 0.51 13 6 -0.00 -0.00 -0.04 0.32 0.11 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.01 -0.07 -0.03 -0.00 -0.00 -0.00 -0.01 15 1 -0.00 -0.00 0.23 0.36 0.33 0.00 0.00 0.00 -0.08 16 1 0.00 0.00 0.24 -0.28 -0.18 0.00 -0.00 -0.00 -0.15 17 1 -0.00 -0.00 -0.54 -0.17 -0.29 0.00 -0.00 -0.00 -0.27 18 8 0.00 -0.00 0.00 0.13 -0.09 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.21 -0.17 0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.02 0.08 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.02 0.08 0.00 -0.00 -0.00 0.00 23 1 0.02 -0.02 0.01 -0.10 -0.00 0.01 0.01 0.00 -0.00 24 1 -0.02 0.02 0.01 -0.10 -0.00 -0.01 -0.01 -0.00 -0.00 25 26 27 A" A' A' Frequencies -- 856.1323 863.3433 924.2552 Red. masses -- 1.5380 5.7963 4.7015 Frc consts -- 0.6642 2.5455 2.3663 IR Inten -- 40.8308 44.5489 7.9562 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.00 -0.09 0.05 -0.00 -0.23 0.07 0.00 2 6 0.00 -0.00 0.00 -0.06 0.02 0.00 -0.15 0.06 -0.00 3 6 -0.00 -0.00 -0.00 0.03 0.09 -0.00 0.31 0.08 -0.00 4 8 0.00 -0.00 -0.02 0.13 0.07 -0.00 -0.13 -0.07 -0.00 5 6 0.00 0.00 0.13 -0.03 -0.02 0.00 -0.04 -0.04 0.00 6 6 -0.00 0.00 -0.13 0.26 -0.09 -0.00 -0.03 0.02 -0.00 7 6 -0.00 0.00 -0.09 0.23 -0.19 -0.00 -0.05 0.07 -0.00 8 6 0.00 -0.00 0.05 -0.00 0.02 0.00 -0.01 -0.01 0.00 9 6 0.00 -0.00 -0.01 -0.21 0.06 -0.00 0.09 -0.00 -0.00 10 6 0.00 -0.00 -0.04 -0.19 0.18 -0.00 0.08 -0.05 -0.00 11 1 -0.00 -0.00 0.09 -0.09 0.24 0.00 0.16 -0.02 0.00 12 1 0.00 -0.00 0.11 -0.24 -0.14 0.00 0.11 0.10 0.00 13 6 0.00 0.00 0.02 -0.22 -0.08 0.00 0.02 0.01 -0.00 14 8 -0.00 0.00 -0.01 0.04 0.01 -0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.17 -0.26 -0.28 -0.00 0.03 0.03 0.00 16 1 -0.00 0.00 0.59 0.09 -0.27 0.00 -0.01 0.09 0.00 17 1 -0.00 -0.00 0.74 0.29 0.18 0.00 -0.04 0.00 0.00 18 8 -0.00 0.00 -0.00 0.13 -0.06 0.00 0.20 -0.06 0.00 19 6 0.00 0.00 -0.00 -0.04 -0.07 0.00 -0.04 -0.11 0.00 20 1 0.00 0.00 0.00 -0.21 -0.18 -0.00 -0.38 -0.31 -0.00 21 1 0.00 0.00 0.00 -0.02 0.07 -0.00 -0.03 0.16 -0.01 22 1 -0.00 -0.00 0.00 -0.02 0.07 0.00 -0.03 0.16 0.01 23 1 0.00 -0.00 -0.00 0.02 0.07 0.00 0.33 0.26 -0.03 24 1 -0.00 0.00 -0.00 0.02 0.07 -0.00 0.33 0.26 0.03 28 29 30 A" A" A' Frequencies -- 947.6360 993.9858 998.7924 Red. masses -- 1.3442 1.3553 6.8686 Frc consts -- 0.7112 0.7890 4.0371 IR Inten -- 0.0612 0.0921 11.9001 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.05 -0.00 2 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.24 0.00 3 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.18 0.03 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.14 0.00 5 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.03 -0.07 0.00 6 6 -0.00 0.00 0.02 -0.00 0.00 0.10 -0.01 0.02 -0.00 7 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.12 -0.01 0.07 0.00 8 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.13 0.00 0.00 0.04 0.06 0.00 -0.00 10 6 0.00 0.00 0.10 0.00 -0.00 -0.02 -0.00 0.01 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 0.09 -0.03 -0.01 -0.00 12 1 0.00 0.00 0.79 0.00 0.00 -0.20 0.06 0.02 0.00 13 6 0.00 -0.00 0.05 -0.00 -0.00 0.06 -0.01 -0.01 -0.00 14 8 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.24 -0.00 -0.00 -0.26 -0.02 -0.01 0.00 16 1 -0.00 -0.00 0.11 0.00 0.00 0.73 0.04 0.10 -0.00 17 1 -0.00 0.00 -0.12 -0.00 0.00 -0.56 -0.01 0.08 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.24 0.27 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.31 -0.31 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.21 -0.29 0.05 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.21 -0.29 -0.05 23 1 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.24 -0.23 0.01 24 1 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.24 -0.23 -0.01 31 32 33 A' A" A" Frequencies -- 1025.1282 1028.2079 1037.1983 Red. masses -- 2.5692 1.7704 2.0441 Frc consts -- 1.5908 1.1028 1.2956 IR Inten -- 0.1355 1.0062 0.3223 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.20 3 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.22 4 8 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 5 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 6 6 0.17 -0.09 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 7 6 -0.14 0.13 0.00 -0.00 0.00 -0.06 0.00 -0.00 0.00 8 6 -0.00 -0.02 -0.00 -0.00 -0.00 0.11 0.00 0.00 -0.00 9 6 0.16 -0.09 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.00 10 6 -0.15 0.12 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 1 -0.47 -0.03 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.07 12 1 0.13 -0.40 -0.00 0.00 -0.00 0.21 -0.00 0.00 -0.02 13 6 0.01 0.00 0.00 0.00 0.00 -0.22 -0.00 -0.00 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.00 -0.00 -0.00 15 1 0.01 0.04 -0.00 0.00 0.00 0.86 -0.00 -0.00 -0.02 16 1 -0.43 -0.00 -0.00 -0.00 -0.00 0.36 0.00 0.00 -0.02 17 1 0.14 -0.49 0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.00 18 8 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 19 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 21 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 22 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 23 1 0.01 -0.02 -0.00 -0.02 0.00 -0.01 -0.61 0.10 -0.25 24 1 0.01 -0.02 0.00 0.02 -0.00 -0.01 0.61 -0.10 -0.25 34 35 36 A' A' A" Frequencies -- 1104.3790 1134.8257 1172.7876 Red. masses -- 5.7802 1.3067 1.2742 Frc consts -- 4.1536 0.9914 1.0326 IR Inten -- 111.3514 13.6195 0.9072 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.17 0.39 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 4 8 0.18 -0.27 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 5 6 -0.08 -0.19 -0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.04 0.00 -0.00 0.05 0.04 -0.00 -0.00 -0.00 0.00 7 6 -0.01 0.13 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 -0.01 0.05 -0.00 0.00 0.00 -0.00 9 6 0.07 -0.00 -0.00 0.07 0.03 0.00 0.00 0.00 -0.00 10 6 -0.01 0.02 0.00 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 11 1 0.19 0.11 -0.00 -0.31 -0.23 0.00 -0.00 -0.00 -0.00 12 1 0.06 -0.10 -0.00 0.11 0.30 -0.00 0.00 0.00 0.00 13 6 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 15 1 -0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 16 1 0.21 0.24 -0.00 -0.53 -0.29 -0.00 0.00 0.00 -0.00 17 1 -0.04 0.15 -0.00 0.09 0.59 0.00 -0.00 -0.00 -0.00 18 8 -0.07 -0.13 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.06 19 6 0.08 0.07 0.00 0.01 0.00 0.00 -0.00 0.00 -0.14 20 1 -0.05 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.30 21 1 0.04 0.05 -0.02 0.00 0.00 -0.00 0.49 0.42 0.17 22 1 0.04 0.05 0.02 0.00 0.00 0.00 -0.49 -0.42 0.17 23 1 -0.06 0.45 0.04 -0.01 -0.00 -0.00 0.01 0.02 0.00 24 1 -0.06 0.45 -0.04 -0.01 -0.00 0.00 -0.01 -0.02 0.00 37 38 39 A' A' A' Frequencies -- 1183.7827 1204.6626 1220.2501 Red. masses -- 1.3278 1.7665 2.6052 Frc consts -- 1.0963 1.5104 2.2855 IR Inten -- 353.1341 114.3146 475.0477 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.00 0.03 -0.04 -0.00 -0.03 -0.02 -0.00 2 6 0.01 0.06 0.00 0.04 0.18 0.00 0.02 0.25 0.00 3 6 0.00 0.03 -0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.00 4 8 -0.01 -0.03 0.00 -0.02 -0.00 0.00 -0.04 -0.02 0.00 5 6 0.01 0.04 -0.00 0.01 0.01 -0.00 0.01 0.04 0.00 6 6 0.03 -0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.06 -0.07 0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 9 6 -0.00 0.05 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 10 6 -0.05 -0.02 0.00 0.02 0.01 0.00 0.03 0.01 0.00 11 1 -0.46 -0.21 0.00 0.12 0.05 -0.00 0.12 0.05 0.00 12 1 0.05 0.66 0.00 -0.03 -0.21 -0.00 -0.03 -0.17 -0.00 13 6 0.04 0.03 0.00 -0.01 -0.01 -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 0.05 0.09 -0.00 -0.02 -0.04 0.00 -0.01 -0.02 -0.00 16 1 0.38 0.13 0.00 -0.10 -0.04 -0.00 -0.10 -0.05 0.00 17 1 0.02 -0.28 -0.00 -0.01 0.05 -0.00 0.00 0.04 -0.00 18 8 -0.01 -0.03 -0.00 -0.08 -0.03 0.00 0.05 -0.20 -0.00 19 6 0.02 0.00 0.00 0.12 -0.07 -0.00 -0.03 0.13 0.00 20 1 -0.08 -0.06 -0.00 -0.52 -0.47 0.00 0.29 0.31 -0.00 21 1 -0.00 0.02 -0.02 -0.00 0.34 -0.11 -0.02 -0.46 0.07 22 1 -0.00 0.02 0.02 -0.00 0.34 0.11 -0.02 -0.46 -0.07 23 1 -0.03 -0.08 -0.00 -0.09 -0.21 -0.01 -0.10 -0.29 -0.01 24 1 -0.03 -0.08 0.00 -0.09 -0.21 0.01 -0.10 -0.29 0.01 40 41 42 A' A" A' Frequencies -- 1234.3308 1261.0983 1286.3321 Red. masses -- 2.6631 1.0836 5.6860 Frc consts -- 2.3906 1.0153 5.5432 IR Inten -- 71.8668 2.5509 249.0976 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.01 -0.11 -0.00 3 6 0.01 0.01 -0.00 0.00 0.00 0.03 -0.02 0.14 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.09 -0.28 0.00 5 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.12 0.40 0.00 6 6 -0.09 -0.03 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 7 6 0.07 0.03 -0.00 0.00 -0.00 0.00 0.11 -0.07 0.00 8 6 0.15 0.27 0.00 0.00 0.00 -0.00 -0.10 0.04 -0.00 9 6 0.04 0.06 -0.00 -0.00 -0.00 0.00 -0.12 -0.12 0.00 10 6 -0.01 -0.13 0.00 0.00 -0.00 0.00 0.18 0.07 -0.00 11 1 -0.41 -0.32 0.00 -0.00 -0.00 -0.04 -0.22 -0.12 0.00 12 1 0.03 -0.14 0.00 -0.00 -0.00 0.00 -0.15 -0.33 -0.00 13 6 -0.11 -0.05 0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.00 14 8 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 15 1 -0.18 -0.39 -0.00 -0.00 -0.00 0.00 0.00 -0.10 0.00 16 1 0.11 0.05 0.00 0.00 -0.00 -0.00 -0.46 -0.35 -0.00 17 1 -0.14 -0.58 -0.00 -0.00 -0.00 -0.00 0.03 -0.24 0.00 18 8 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.05 0.00 19 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 20 1 0.02 0.02 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 21 1 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.05 0.00 22 1 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.05 -0.00 23 1 -0.01 -0.01 -0.01 0.10 0.70 -0.04 0.00 0.00 0.02 24 1 -0.01 -0.01 0.01 -0.10 -0.70 -0.04 0.00 0.00 -0.02 43 44 45 A' A' A' Frequencies -- 1331.9667 1345.6255 1414.1242 Red. masses -- 1.3491 6.9850 1.5300 Frc consts -- 1.4102 7.4519 1.8027 IR Inten -- 21.5416 41.9904 15.8970 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 2 6 0.00 0.00 0.00 0.01 0.03 -0.00 0.01 0.10 0.00 3 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.15 -0.00 4 8 0.02 -0.00 -0.00 -0.09 -0.11 0.00 0.02 -0.01 0.00 5 6 -0.09 0.04 -0.00 0.42 -0.06 -0.00 0.00 0.03 -0.00 6 6 -0.00 0.03 0.00 -0.04 0.26 0.00 0.01 0.02 0.00 7 6 0.04 0.03 -0.00 -0.17 -0.09 -0.00 0.02 -0.01 0.00 8 6 0.10 -0.05 0.00 0.30 -0.18 -0.00 -0.03 -0.00 -0.00 9 6 -0.01 -0.03 -0.00 -0.10 0.22 0.00 -0.00 -0.02 0.00 10 6 -0.02 -0.02 0.00 -0.17 -0.01 0.00 0.00 0.01 0.00 11 1 0.40 0.18 -0.00 -0.29 -0.04 -0.00 -0.03 -0.01 -0.00 12 1 0.04 0.51 0.00 -0.16 -0.23 -0.00 0.00 0.03 0.00 13 6 -0.04 -0.02 0.00 -0.11 -0.04 0.00 0.04 0.02 -0.00 14 8 0.01 0.00 0.00 0.04 0.01 -0.00 -0.03 0.02 0.00 15 1 -0.01 0.15 -0.00 -0.03 0.38 -0.00 -0.03 -0.39 0.00 16 1 -0.48 -0.20 -0.00 -0.22 -0.13 0.00 -0.04 -0.04 -0.00 17 1 -0.04 -0.47 -0.00 -0.07 -0.05 -0.00 0.00 -0.09 -0.00 18 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 20 1 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.14 -0.08 0.00 21 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.04 -0.12 -0.03 22 1 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.04 -0.12 0.03 23 1 -0.00 -0.01 0.01 0.09 0.18 0.03 0.24 0.55 0.08 24 1 -0.00 -0.01 -0.01 0.09 0.18 -0.03 0.24 0.55 -0.08 46 47 48 A' A' A' Frequencies -- 1422.2901 1459.2925 1473.0313 Red. masses -- 1.4315 2.5273 1.2116 Frc consts -- 1.7061 3.1710 1.5489 IR Inten -- 12.2378 43.9015 20.3671 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 2 6 0.00 0.03 0.00 -0.00 -0.00 0.00 0.03 0.06 0.00 3 6 -0.02 -0.06 -0.00 0.04 0.00 -0.00 -0.03 -0.02 -0.00 4 8 0.01 0.01 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 5 6 -0.01 0.00 0.00 0.08 -0.09 0.00 0.00 0.00 -0.00 6 6 -0.03 -0.07 -0.00 -0.10 -0.11 -0.00 -0.00 0.00 0.00 7 6 0.04 0.04 0.00 0.05 0.13 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.04 -0.00 0.12 -0.06 -0.00 -0.01 0.00 0.00 9 6 -0.03 -0.03 0.00 -0.11 -0.11 0.00 0.00 -0.00 -0.00 10 6 0.07 0.03 -0.00 0.08 0.14 -0.00 0.00 0.00 0.00 11 1 -0.25 -0.12 0.00 -0.41 -0.08 0.00 -0.01 -0.00 -0.00 12 1 -0.04 -0.03 0.00 -0.07 0.39 -0.00 0.00 -0.00 0.00 13 6 -0.08 -0.04 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 14 8 0.05 -0.05 0.00 -0.03 0.05 -0.00 0.00 -0.00 0.00 15 1 0.08 0.87 0.00 -0.07 -0.49 -0.00 0.00 0.01 0.00 16 1 -0.04 0.02 -0.00 -0.28 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.02 0.13 -0.00 -0.09 0.33 0.00 -0.00 -0.01 -0.00 18 8 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.00 19 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.08 0.00 20 1 -0.06 -0.03 0.00 0.04 0.03 -0.00 0.58 0.31 -0.00 21 1 -0.02 -0.05 -0.01 0.02 0.04 0.01 0.13 0.49 0.07 22 1 -0.02 -0.05 0.01 0.02 0.04 -0.01 0.13 0.49 -0.07 23 1 0.06 0.20 0.01 -0.16 0.01 -0.13 0.11 0.04 0.08 24 1 0.06 0.20 -0.01 -0.16 0.01 0.13 0.11 0.04 -0.08 49 50 51 A' A" A' Frequencies -- 1484.1690 1484.6201 1497.0564 Red. masses -- 1.1147 1.0451 1.0476 Frc consts -- 1.4466 1.3571 1.3833 IR Inten -- 28.3597 10.1272 12.0877 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 3 6 -0.06 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 13 6 -0.01 -0.00 -0.00 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 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.01 0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 18 8 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 19 6 0.01 0.01 -0.00 -0.00 -0.00 -0.06 -0.05 0.01 0.00 20 1 -0.08 -0.04 0.00 0.00 0.00 0.73 -0.23 -0.12 0.00 21 1 -0.02 -0.06 -0.01 0.08 -0.47 0.06 0.55 -0.05 0.40 22 1 -0.02 -0.06 0.01 -0.08 0.47 0.06 0.55 -0.05 -0.40 23 1 0.49 -0.26 0.42 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.49 -0.26 -0.42 0.00 0.00 -0.00 0.00 0.00 -0.00 52 53 54 A' A' A' Frequencies -- 1541.4394 1605.9906 1642.8517 Red. masses -- 2.5044 6.2338 5.5418 Frc consts -- 3.5059 9.4731 8.8125 IR Inten -- 54.8577 101.2161 263.8864 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.02 -0.00 0.02 0.01 0.00 -0.00 -0.03 -0.00 4 8 -0.02 -0.04 -0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.00 5 6 0.07 0.17 0.00 0.33 -0.13 0.00 0.02 0.18 -0.00 6 6 0.04 -0.14 -0.00 -0.16 0.05 -0.00 -0.09 -0.31 0.00 7 6 -0.15 -0.02 0.00 0.27 0.04 -0.00 0.17 0.21 -0.00 8 6 0.12 0.11 0.00 -0.27 0.16 0.00 -0.01 -0.22 0.00 9 6 0.02 -0.11 0.00 0.13 -0.17 -0.00 0.05 0.32 -0.00 10 6 -0.12 -0.03 -0.00 -0.29 0.01 -0.00 -0.12 -0.18 0.00 11 1 0.41 0.23 0.00 0.35 0.33 0.00 0.25 -0.01 -0.00 12 1 0.08 0.42 0.00 0.18 0.27 -0.00 -0.02 -0.46 0.00 13 6 -0.03 -0.03 -0.00 0.00 0.08 0.00 -0.00 0.06 0.00 14 8 0.00 -0.00 -0.00 0.02 -0.07 -0.00 0.01 -0.01 0.00 15 1 -0.03 -0.00 0.00 0.01 0.15 -0.00 -0.03 -0.14 -0.00 16 1 0.39 0.24 -0.00 -0.28 -0.21 0.00 -0.35 -0.01 0.00 17 1 0.10 0.45 0.00 -0.18 0.00 0.00 -0.04 0.39 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 21 1 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.07 0.12 -0.08 -0.03 -0.00 -0.04 -0.02 0.08 -0.04 24 1 -0.07 0.12 0.08 -0.03 -0.00 0.04 -0.02 0.08 0.04 55 56 57 A' A' A' Frequencies -- 1754.3130 1821.4068 2876.1684 Red. masses -- 9.8364 11.5940 1.0824 Frc consts -- 17.8362 22.6620 5.2756 IR Inten -- 325.0542 233.8756 121.0460 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 -0.49 0.11 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.77 -0.14 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 -0.00 4 8 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 5 6 -0.04 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 6 6 0.03 0.03 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 7 6 -0.08 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 8 6 0.09 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.06 0.04 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.07 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 13 6 -0.19 0.67 -0.00 0.00 -0.00 -0.00 -0.08 0.01 -0.00 14 8 0.14 -0.43 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.31 -0.40 -0.00 0.00 0.00 0.00 0.98 -0.17 0.00 16 1 0.06 0.07 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 17 1 0.03 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.03 0.01 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.18 -0.11 -0.00 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.13 -0.03 0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 -0.13 0.03 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.13 -0.06 -0.07 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 -0.13 -0.06 0.07 -0.00 0.00 -0.00 58 59 60 A' A" A' Frequencies -- 3011.1286 3049.0280 3055.6948 Red. masses -- 1.0551 1.1055 1.0292 Frc consts -- 5.6365 6.0552 5.6619 IR Inten -- 34.9713 9.9788 30.0131 Atom AN X Y Z X Y Z X Y Z 1 8 -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 0.06 -0.02 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 0.00 20 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.24 -0.39 0.00 21 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.35 0.05 0.52 22 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.35 0.05 -0.52 23 1 -0.38 0.12 0.58 -0.41 0.11 0.56 -0.01 0.00 0.01 24 1 -0.38 0.12 -0.58 0.41 -0.11 0.56 -0.01 0.00 -0.01 61 62 63 A" A' A' Frequencies -- 3129.2094 3158.6830 3159.5837 Red. masses -- 1.1076 1.0891 1.1069 Frc consts -- 6.3900 6.4024 6.5104 IR Inten -- 13.9152 7.2198 10.8186 Atom AN X Y Z X Y Z X Y Z 1 8 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.07 0.14 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.98 -0.10 -0.00 -0.03 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 18 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.10 0.00 -0.00 -0.00 0.07 -0.07 0.00 20 1 -0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.47 0.76 -0.00 21 1 -0.41 0.06 0.57 -0.00 0.00 0.01 -0.17 0.02 0.26 22 1 0.41 -0.06 0.57 -0.00 0.00 -0.01 -0.17 0.02 -0.26 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A' A' A' Frequencies -- 3185.2242 3198.0243 3205.6381 Red. masses -- 1.0880 1.0948 1.0912 Frc consts -- 6.5035 6.5971 6.6068 IR Inten -- 0.1606 2.0644 8.7338 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 -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 -0.06 0.01 -0.00 -0.07 0.00 0.00 0.00 0.00 -0.00 7 6 0.03 -0.06 0.00 -0.02 0.05 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.08 -0.00 11 1 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.42 0.89 -0.00 12 1 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.15 0.01 -0.00 13 6 0.00 -0.00 0.00 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.31 0.68 0.00 0.27 -0.60 -0.00 0.02 -0.03 -0.00 17 1 0.66 -0.05 0.00 0.74 -0.05 -0.00 -0.00 -0.00 0.00 18 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 194.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 543.117746 7913.775370 8434.216987 X 0.431402 0.902160 0.000000 Y 0.902160 -0.431402 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15948 0.01094 0.01027 Rotational constants (GHZ): 3.32293 0.22805 0.21398 Zero-point vibrational energy 483507.3 (Joules/Mol) 115.56101 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.47 46.93 104.57 127.88 175.63 (Kelvin) 186.22 243.71 265.34 281.44 300.06 396.73 473.46 507.66 623.11 639.12 726.26 750.65 876.91 904.00 942.37 1031.18 1053.21 1155.61 1172.90 1231.78 1242.16 1329.80 1363.44 1430.12 1437.04 1474.93 1479.36 1492.30 1588.96 1632.76 1687.38 1703.20 1733.24 1755.67 1775.93 1814.44 1850.75 1916.40 1936.05 2034.61 2046.36 2099.60 2119.36 2135.39 2136.04 2153.93 2217.79 2310.66 2363.70 2524.07 2620.60 4138.16 4332.34 4386.87 4396.46 4502.23 4544.64 4545.94 4582.83 4601.24 4612.20 Zero-point correction= 0.184158 (Hartree/Particle) Thermal correction to Energy= 0.197555 Thermal correction to Enthalpy= 0.198499 Thermal correction to Gibbs Free Energy= 0.142109 Sum of electronic and zero-point Energies= -687.999660 Sum of electronic and thermal Energies= -687.986264 Sum of electronic and thermal Enthalpies= -687.985319 Sum of electronic and thermal Free Energies= -688.041709 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.968 47.745 118.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.694 Rotational 0.889 2.981 31.961 Vibrational 122.190 41.783 45.027 Vibration 1 0.593 1.984 6.007 Vibration 2 0.594 1.983 5.663 Vibration 3 0.599 1.967 4.079 Vibration 4 0.602 1.957 3.685 Vibration 5 0.610 1.931 3.067 Vibration 6 0.612 1.924 2.954 Vibration 7 0.625 1.880 2.442 Vibration 8 0.631 1.861 2.283 Vibration 9 0.636 1.846 2.174 Vibration 10 0.642 1.828 2.056 Vibration 11 0.677 1.718 1.560 Vibration 12 0.712 1.617 1.265 Vibration 13 0.729 1.569 1.153 Vibration 14 0.794 1.398 0.849 Vibration 15 0.804 1.374 0.813 Vibration 16 0.860 1.239 0.646 Vibration 17 0.877 1.202 0.606 Vibration 18 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.430786D-65 -65.365739 -150.510175 Total V=0 0.219319D+20 19.341077 44.534475 Vib (Bot) 0.188106D-79 -79.725596 -183.574970 Vib (Bot) 1 0.754879D+01 0.877877 2.021387 Vib (Bot) 2 0.634587D+01 0.802491 1.847804 Vib (Bot) 3 0.283666D+01 0.452808 1.042628 Vib (Bot) 4 0.231377D+01 0.364320 0.838877 Vib (Bot) 5 0.167332D+01 0.223580 0.514812 Vib (Bot) 6 0.157530D+01 0.197364 0.454448 Vib (Bot) 7 0.118999D+01 0.075542 0.173942 Vib (Bot) 8 0.108742D+01 0.036398 0.083810 Vib (Bot) 9 0.102106D+01 0.009050 0.020839 Vib (Bot) 10 0.952893D+00 -0.020956 -0.048253 Vib (Bot) 11 0.698801D+00 -0.155647 -0.358390 Vib (Bot) 12 0.568129D+00 -0.245553 -0.565407 Vib (Bot) 13 0.521927D+00 -0.282390 -0.650228 Vib (Bot) 14 0.401355D+00 -0.396471 -0.912909 Vib (Bot) 15 0.387859D+00 -0.411327 -0.947114 Vib (Bot) 16 0.324211D+00 -0.489173 -1.126362 Vib (Bot) 17 0.308890D+00 -0.510196 -1.174771 Vib (Bot) 18 0.242603D+00 -0.615104 -1.416329 Vib (V=0) 0.957677D+05 4.981219 11.469680 Vib (V=0) 1 0.806533D+01 0.906622 2.087575 Vib (V=0) 2 0.686553D+01 0.836674 1.926514 Vib (V=0) 3 0.338039D+01 0.528967 1.217991 Vib (V=0) 4 0.286718D+01 0.457454 1.053327 Vib (V=0) 5 0.224643D+01 0.351493 0.809341 Vib (V=0) 6 0.215275D+01 0.332993 0.766746 Vib (V=0) 7 0.179076D+01 0.253038 0.582641 Vib (V=0) 8 0.169687D+01 0.229647 0.528783 Vib (V=0) 9 0.163691D+01 0.214024 0.492809 Vib (V=0) 10 0.157611D+01 0.197585 0.454957 Vib (V=0) 11 0.135926D+01 0.133302 0.306938 Vib (V=0) 12 0.125682D+01 0.099272 0.228582 Vib (V=0) 13 0.122278D+01 0.087348 0.201125 Vib (V=0) 14 0.114116D+01 0.057346 0.132045 Vib (V=0) 15 0.113280D+01 0.054153 0.124691 Vib (V=0) 16 0.109591D+01 0.039776 0.091588 Vib (V=0) 17 0.108772D+01 0.036516 0.084082 Vib (V=0) 18 0.105575D+01 0.023560 0.054250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106255D+09 8.026351 18.481356 Rotational 0.215530D+07 6.333507 14.583438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006700 -0.000000000 0.000005284 2 6 0.000027962 -0.000000000 0.000000195 3 6 -0.000049541 0.000000000 0.000010549 4 8 0.000006051 0.000000000 -0.000041672 5 6 0.000014094 0.000000000 0.000026640 6 6 -0.000001916 -0.000000000 -0.000000932 7 6 -0.000012412 0.000000000 0.000010891 8 6 0.000077723 0.000000000 -0.000022898 9 6 -0.000020145 0.000000000 0.000007349 10 6 0.000003611 0.000000000 0.000000793 11 1 0.000003780 0.000000000 0.000002188 12 1 0.000000672 0.000000000 0.000000745 13 6 -0.000108886 0.000000000 0.000039968 14 8 0.000038557 0.000000000 -0.000021389 15 1 0.000016827 -0.000000000 -0.000019128 16 1 0.000001250 0.000000000 -0.000003864 17 1 0.000005349 0.000000000 0.000001278 18 8 -0.000034250 0.000000000 0.000000362 19 6 0.000051617 -0.000000000 0.000007863 20 1 -0.000008189 -0.000000000 0.000003511 21 1 -0.000007454 -0.000001107 -0.000000018 22 1 -0.000007454 0.000001107 -0.000000018 23 1 -0.000001974 -0.000002430 -0.000003848 24 1 -0.000001974 0.000002430 -0.000003848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108886 RMS 0.000021626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049961 RMS 0.000010653 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 --- 0.00089 0.00203 0.00344 0.00684 0.01295 Eigenvalues --- 0.01493 0.01701 0.01745 0.02037 0.02075 Eigenvalues --- 0.02162 0.02387 0.02794 0.02843 0.03214 Eigenvalues --- 0.04787 0.05849 0.06925 0.07582 0.08267 Eigenvalues --- 0.08438 0.10053 0.10831 0.11488 0.11587 Eigenvalues --- 0.12509 0.12632 0.13333 0.13916 0.17296 Eigenvalues --- 0.18193 0.18467 0.18561 0.18779 0.19375 Eigenvalues --- 0.19537 0.21210 0.22300 0.22571 0.23805 Eigenvalues --- 0.24752 0.26936 0.29700 0.30785 0.31764 Eigenvalues --- 0.32250 0.33045 0.33335 0.33862 0.33870 Eigenvalues --- 0.34668 0.35296 0.35406 0.35963 0.36227 Eigenvalues --- 0.36256 0.37290 0.38965 0.41334 0.44048 Eigenvalues --- 0.44545 0.45824 0.49671 0.52964 0.82169 Eigenvalues --- 0.88653 Angle between quadratic step and forces= 28.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26455 -0.00001 0.00000 -0.00001 -0.00001 2.26453 R2 2.87131 -0.00003 0.00000 -0.00013 -0.00013 2.87119 R3 2.54440 0.00001 0.00000 0.00005 0.00005 2.54446 R4 2.66223 0.00003 0.00000 0.00012 0.00012 2.66235 R5 2.07014 -0.00000 0.00000 -0.00001 -0.00001 2.07013 R6 2.07014 -0.00000 0.00000 -0.00001 -0.00001 2.07013 R7 2.56685 0.00003 0.00000 0.00006 0.00006 2.56691 R8 2.65270 0.00000 0.00000 0.00000 0.00000 2.65270 R9 2.63854 0.00000 0.00000 -0.00001 -0.00001 2.63854 R10 2.60170 -0.00001 0.00000 -0.00001 -0.00001 2.60169 R11 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04575 R12 2.65303 -0.00001 0.00000 -0.00002 -0.00002 2.65301 R13 2.04648 0.00000 0.00000 0.00001 0.00001 2.04649 R14 2.63166 0.00002 0.00000 0.00007 0.00007 2.63173 R15 2.78085 -0.00005 0.00000 -0.00020 -0.00020 2.78064 R16 2.62753 -0.00000 0.00000 -0.00001 -0.00001 2.62752 R17 2.05052 0.00000 0.00000 0.00000 0.00000 2.05053 R18 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R19 2.28972 0.00004 0.00000 0.00009 0.00009 2.28981 R20 2.09921 -0.00002 0.00000 -0.00008 -0.00008 2.09913 R21 2.72480 -0.00003 0.00000 -0.00014 -0.00014 2.72465 R22 2.05306 0.00001 0.00000 0.00003 0.00003 2.05309 R23 2.05842 -0.00000 0.00000 0.00001 0.00001 2.05843 R24 2.05842 -0.00000 0.00000 0.00001 0.00001 2.05843 A1 2.20518 -0.00000 0.00000 0.00001 0.00001 2.20519 A2 2.18147 0.00001 0.00000 0.00001 0.00001 2.18149 A3 1.89653 -0.00001 0.00000 -0.00002 -0.00002 1.89651 A4 1.89663 -0.00001 0.00000 -0.00004 -0.00004 1.89659 A5 1.89392 -0.00000 0.00000 0.00001 0.00001 1.89393 A6 1.89392 -0.00000 0.00000 0.00001 0.00001 1.89393 A7 1.94681 0.00000 0.00000 -0.00002 -0.00002 1.94679 A8 1.94681 0.00000 0.00000 -0.00002 -0.00002 1.94679 A9 1.88443 0.00000 0.00000 0.00007 0.00007 1.88450 A10 2.07211 0.00001 0.00000 -0.00003 -0.00003 2.07208 A11 2.00940 -0.00002 0.00000 -0.00007 -0.00007 2.00933 A12 2.17544 0.00002 0.00000 0.00008 0.00008 2.17551 A13 2.09835 -0.00000 0.00000 -0.00001 -0.00001 2.09834 A14 2.09428 0.00001 0.00000 0.00003 0.00003 2.09430 A15 2.06545 0.00000 0.00000 0.00003 0.00003 2.06548 A16 2.12346 -0.00001 0.00000 -0.00006 -0.00006 2.12341 A17 2.10279 0.00000 0.00000 0.00001 0.00001 2.10280 A18 2.10895 -0.00000 0.00000 -0.00003 -0.00003 2.10892 A19 2.07144 0.00000 0.00000 0.00002 0.00002 2.07146 A20 2.07724 -0.00001 0.00000 -0.00005 -0.00005 2.07719 A21 2.11464 0.00002 0.00000 0.00009 0.00009 2.11473 A22 2.09130 -0.00001 0.00000 -0.00005 -0.00005 2.09126 A23 2.11598 0.00000 0.00000 0.00004 0.00004 2.11602 A24 2.08462 -0.00000 0.00000 -0.00003 -0.00003 2.08459 A25 2.08258 -0.00000 0.00000 -0.00001 -0.00001 2.08258 A26 2.07773 -0.00000 0.00000 -0.00002 -0.00002 2.07771 A27 2.11790 0.00001 0.00000 0.00004 0.00004 2.11794 A28 2.08756 -0.00000 0.00000 -0.00002 -0.00002 2.08753 A29 2.18428 -0.00001 0.00000 -0.00004 -0.00004 2.18424 A30 1.99880 0.00002 0.00000 0.00018 0.00018 1.99898 A31 2.10010 -0.00001 0.00000 -0.00014 -0.00014 2.09996 A32 2.01814 0.00000 0.00000 0.00002 0.00002 2.01816 A33 1.84006 0.00000 0.00000 0.00004 0.00004 1.84009 A34 1.92398 0.00001 0.00000 0.00008 0.00008 1.92407 A35 1.92398 0.00001 0.00000 0.00008 0.00008 1.92407 A36 1.93314 -0.00001 0.00000 -0.00008 -0.00008 1.93306 A37 1.93314 -0.00001 0.00000 -0.00008 -0.00008 1.93306 A38 1.90887 -0.00000 0.00000 -0.00004 -0.00004 1.90883 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11987 0.00000 0.00000 0.00004 0.00004 -2.11983 D3 2.11987 -0.00000 0.00000 -0.00004 -0.00004 2.11983 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.02172 0.00000 0.00000 0.00004 0.00004 1.02176 D6 -1.02172 -0.00000 0.00000 -0.00004 -0.00004 -1.02176 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05442 -0.00000 0.00000 -0.00003 -0.00003 -1.05445 D11 1.05442 0.00000 0.00000 0.00003 0.00003 1.05445 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05452 -0.00000 0.00000 -0.00003 -0.00003 -1.05456 D44 1.05452 0.00000 0.00000 0.00003 0.00003 1.05456 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.436534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1983 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5194 -DE/DX = 0.0 ! ! R3 R(2,18) 1.3464 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R5 R(3,23) 1.0955 -DE/DX = 0.0 ! ! R6 R(3,24) 1.0955 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3583 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4037 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3963 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3768 -DE/DX = 0.0 ! ! R11 R(6,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4039 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0829 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3926 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4716 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3904 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0851 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0807 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2117 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1109 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4419 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0864 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0893 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 126.3475 -DE/DX = 0.0 ! ! A2 A(1,2,18) 124.9892 -DE/DX = 0.0 ! ! A3 A(3,2,18) 108.6633 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.6686 -DE/DX = 0.0 ! ! A5 A(2,3,23) 108.5136 -DE/DX = 0.0 ! ! A6 A(2,3,24) 108.5136 -DE/DX = 0.0 ! ! A7 A(4,3,23) 111.5438 -DE/DX = 0.0 ! ! A8 A(4,3,24) 111.5438 -DE/DX = 0.0 ! ! A9 A(23,3,24) 107.9698 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7229 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.1299 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.6433 -DE/DX = 0.0 ! ! A13 A(6,5,10) 120.2268 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.9931 -DE/DX = 0.0 ! ! A15 A(5,6,17) 118.3413 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.6656 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.4811 -DE/DX = 0.0 ! ! A18 A(6,7,16) 120.834 -DE/DX = 0.0 ! ! A19 A(8,7,16) 118.685 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.0173 -DE/DX = 0.0 ! ! A21 A(7,8,13) 121.1598 -DE/DX = 0.0 ! ! A22 A(9,8,13) 119.8228 -DE/DX = 0.0 ! ! A23 A(8,9,10) 121.2366 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.4401 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.3233 -DE/DX = 0.0 ! ! A26 A(5,10,9) 119.0451 -DE/DX = 0.0 ! ! A27 A(5,10,11) 121.3467 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6082 -DE/DX = 0.0 ! ! A29 A(8,13,14) 125.1501 -DE/DX = 0.0 ! ! A30 A(8,13,15) 114.5231 -DE/DX = 0.0 ! ! A31 A(14,13,15) 120.3268 -DE/DX = 0.0 ! ! A32 A(2,18,19) 115.631 -DE/DX = 0.0 ! ! A33 A(18,19,20) 105.4275 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.2361 -DE/DX = 0.0 ! ! A35 A(18,19,22) 110.2361 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.7609 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.7609 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,23) -121.4597 -DE/DX = 0.0 ! ! D3 D(1,2,3,24) 121.4597 -DE/DX = 0.0 ! ! D4 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(18,2,3,23) 58.5403 -DE/DX = 0.0 ! ! D6 D(18,2,3,24) -58.5403 -DE/DX = 0.0 ! ! D7 D(1,2,18,19) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,18,19) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(23,3,4,5) -60.414 -DE/DX = 0.0 ! ! D11 D(24,3,4,5) 60.414 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D14 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(4,5,6,17) 0.0 -DE/DX = 0.0 ! ! D16 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(10,5,6,17) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,16) 180.0 -DE/DX = 0.0 ! ! D24 D(17,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(17,6,7,16) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D28 D(16,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(16,7,8,13) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,12) 180.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D33 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,13,15) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(9,8,13,15) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D39 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D42 D(2,18,19,20) 180.0 -DE/DX = 0.0 ! ! D43 D(2,18,19,21) -60.4198 -DE/DX = 0.0 ! ! D44 D(2,18,19,22) 60.4198 -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 0.248415D+01 0.631409D+01 0.210615D+02 x -0.222904D+01 -0.566566D+01 -0.188986D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.109654D+01 0.278712D+01 0.929684D+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 0.139721D+03 0.207045D+02 0.230369D+02 aniso 0.117087D+03 0.173505D+02 0.193050D+02 xx 0.209785D+03 0.310869D+02 0.345889D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.782830D+02 0.116004D+02 0.129071D+02 zx 0.138124D+02 0.204679D+01 0.227736D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.131096D+03 0.194264D+02 0.216147D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.01310481 -0.00000000 0.02001589 6 2.02858671 0.00000000 0.99963944 6 4.56332850 0.00000000 -0.34926121 8 4.13073118 -0.00000000 -2.97611176 6 6.15137716 -0.00000000 -4.55905645 6 5.55714179 -0.00000000 -7.14433962 6 7.46182744 -0.00000000 -8.91663234 6 10.00454119 0.00000000 -8.15953236 6 10.57127785 0.00000000 -5.58962505 6 8.67079943 0.00000000 -3.77521012 1 9.16708813 0.00000000 -1.79423496 1 12.53216422 0.00000000 -4.98997851 6 12.06267614 0.00000000 -10.02960789 8 11.77930623 -0.00000000 -12.30172501 1 13.99187522 0.00000000 -9.20204176 1 7.03271044 -0.00000000 -10.91761451 1 3.58480759 -0.00000000 -7.68748252 8 2.44227249 0.00000000 3.51018852 6 0.20992249 0.00000000 5.07260330 1 0.89729262 0.00000000 7.00717385 1 -0.92007420 1.67964488 4.69976461 1 -0.92007420 -1.67964488 4.69976461 1 5.62489987 -1.67445795 0.24633551 1 5.62489987 1.67445795 0.24633551 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.248415D+01 0.631409D+01 0.210615D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.248415D+01 0.631409D+01 0.210615D+02 Dipole polarizability, Alpha (dipole orientation). 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"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 1 hours 33 minutes 53.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 54.6 seconds. File lengths (MBytes): RWF= 370 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 14:53:46 2025.