Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632226/Gau-21357.inp" -scrdir="/scratch/webmo-13362/632226/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21358. 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 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; -------------------------------- C14H12O2 benzoin O (PCM=ethanol) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54765 B2 1.49046 B3 1.40032 B4 1.38998 B5 1.39184 B6 1.39422 B7 1.40181 B8 1.08216 B9 1.08319 B10 1.08349 B11 1.08311 B12 1.07937 B13 1.22064 B14 1.52286 B15 1.39774 B16 1.39001 B17 1.39292 B18 1.39057 B19 1.39428 B20 1.08128 B21 1.08369 B22 1.08338 B23 1.08351 B24 1.08368 B25 1.42119 B26 0.96455 B27 1.09457 A1 121.58483 A2 123.04108 A3 120.22747 A4 120.21195 A5 119.97879 A6 119.06523 A7 118.83439 A8 119.97158 A9 120.0125 A10 119.71514 A11 119.46129 A12 117.39154 A13 111.28856 A14 119.6273 A15 120.53279 A16 120.21022 A17 119.48222 A18 119.04711 A19 119.67067 A20 119.5226 A21 120.29009 A22 120.1425 A23 119.8914 A24 113.17521 A25 108.57752 A26 104.22208 D1 -11.43207 D2 177.93719 D3 0.82109 D4 -0.41309 D5 -0.51324 D6 179.98007 D7 -179.51289 D8 179.76 D9 -179.39597 D10 -179.40682 D11 179.94662 D12 -81.92446 D13 -52.89294 D14 -178.79166 D15 0.09292 D16 0.15448 D17 -0.30354 D18 -179.35336 D19 -179.91411 D20 179.97771 D21 -179.72217 D22 179.50055 D23 42.32717 D24 68.54073 D25 161.69172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5476 estimate D2E/DX2 ! ! R2 R(1,15) 1.5229 estimate D2E/DX2 ! ! R3 R(1,26) 1.4212 estimate D2E/DX2 ! ! R4 R(1,28) 1.0946 estimate D2E/DX2 ! ! R5 R(2,3) 1.4905 estimate D2E/DX2 ! ! R6 R(2,14) 1.2206 estimate D2E/DX2 ! ! R7 R(3,4) 1.4003 estimate D2E/DX2 ! ! R8 R(3,8) 1.4018 estimate D2E/DX2 ! ! R9 R(4,5) 1.39 estimate D2E/DX2 ! ! R10 R(4,13) 1.0794 estimate D2E/DX2 ! ! R11 R(5,6) 1.3918 estimate D2E/DX2 ! ! R12 R(5,12) 1.0831 estimate D2E/DX2 ! ! R13 R(6,7) 1.3942 estimate D2E/DX2 ! ! R14 R(6,11) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3866 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0822 estimate D2E/DX2 ! ! R18 R(15,16) 1.3977 estimate D2E/DX2 ! ! R19 R(15,20) 1.3943 estimate D2E/DX2 ! ! R20 R(16,17) 1.39 estimate D2E/DX2 ! ! R21 R(16,25) 1.0837 estimate D2E/DX2 ! ! R22 R(17,18) 1.3929 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3906 estimate D2E/DX2 ! ! R25 R(18,23) 1.0834 estimate D2E/DX2 ! ! R26 R(19,20) 1.3933 estimate D2E/DX2 ! ! R27 R(19,22) 1.0837 estimate D2E/DX2 ! ! R28 R(20,21) 1.0813 estimate D2E/DX2 ! ! R29 R(26,27) 0.9646 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.2886 estimate D2E/DX2 ! ! A2 A(2,1,26) 113.1752 estimate D2E/DX2 ! ! A3 A(2,1,28) 104.2221 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.8295 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.1901 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.8947 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.5848 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.3915 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.0236 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.0411 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.8763 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.0652 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2275 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.3108 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.4613 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2119 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7151 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0726 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9788 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0087 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0125 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9159 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1124 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9716 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5947 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.8344 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.5706 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.6273 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.3079 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0471 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5328 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.8914 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.5755 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.2102 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.6472 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1425 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.4822 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.2275 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.2901 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.3898 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0875 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.5226 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.337 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.6707 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.9913 estimate D2E/DX2 ! ! A46 A(1,26,27) 108.5775 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -81.9245 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 98.0222 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 42.3272 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -137.7262 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 161.6917 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -18.3617 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -52.8929 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 128.654 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -179.0143 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 2.5327 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 61.0345 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -117.4185 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 68.5407 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -166.4158 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -47.5076 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -11.4321 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 167.0357 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 168.6232 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -12.909 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 177.9372 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -1.833 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.5132 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 179.7166 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -178.7308 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 1.4495 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.2002 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.9801 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.8211 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.396 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.4068 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.3761 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.4131 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.5275 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.8047 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.2547 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.2994 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8196 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.76 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.121 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.6059 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.5776 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.5129 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.3037 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.7917 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 1.0124 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.3035 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.5005 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.7309 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -0.8916 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.2691 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.3534 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.0929 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.9702 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.7118 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.1655 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.1545 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.9882 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.7222 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1116 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1887 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.7002 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9777 estimate D2E/DX2 ! ! D63 D(23,18,19,22) -0.1334 estimate D2E/DX2 ! ! D64 D(18,19,20,15) -0.0246 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.5966 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.9141 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.2929 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= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.547647 3 6 0 1.269673 0.000000 2.328292 4 6 0 2.522706 -0.232666 1.748057 5 6 0 3.674477 -0.176855 2.524170 6 6 0 3.588441 0.093858 3.886719 7 6 0 2.344629 0.318540 4.475179 8 6 0 1.195547 0.277993 3.700256 9 1 0 0.225347 0.457530 4.144713 10 1 0 2.274901 0.526519 5.535924 11 1 0 4.487718 0.129018 4.490053 12 1 0 4.640235 -0.348511 2.064842 13 1 0 2.602681 -0.453041 0.694456 14 8 0 -1.083784 0.001010 2.109225 15 6 0 0.199331 1.404875 -0.552898 16 6 0 -0.632204 2.441937 -0.120770 17 6 0 -0.483191 3.726052 -0.631627 18 6 0 0.498197 3.992114 -1.583635 19 6 0 1.324673 2.962737 -2.020673 20 6 0 1.177279 1.675105 -1.509249 21 1 0 1.819146 0.878087 -1.858444 22 1 0 2.088207 3.157701 -2.764570 23 1 0 0.614459 4.992818 -1.982129 24 1 0 -1.135987 4.519133 -0.286847 25 1 0 -1.402172 2.245431 0.616043 26 8 0 0.965916 -0.879754 -0.559301 27 1 0 0.699115 -1.787705 -0.372741 28 1 0 -1.007317 -0.333300 -0.268916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547647 0.000000 3 C 2.651983 1.490462 0.000000 4 C 3.077967 2.541327 1.400320 0.000000 5 C 4.461445 3.806133 2.419240 1.389979 0.000000 6 C 5.290775 4.284504 2.795387 2.411698 1.391844 7 C 5.062211 3.764199 2.422008 2.787963 2.412540 8 C 3.898527 2.477971 1.401806 2.415203 2.781215 9 H 4.175974 2.646670 2.144606 3.390898 3.863302 10 H 6.008232 4.621552 3.402441 3.871137 3.394732 11 H 6.349554 5.367869 3.878875 3.392732 2.149330 12 H 5.090856 4.681958 3.398758 2.144225 1.083115 13 H 2.731567 2.776171 2.156751 1.079368 2.138429 14 O 2.371375 1.220639 2.363632 3.632054 4.779630 15 C 1.522860 2.534896 3.379432 3.657048 4.903758 16 C 2.525336 3.024294 3.946910 4.538664 5.692211 17 C 3.809972 4.343521 5.071205 5.510877 6.517510 18 C 4.323549 5.098049 5.642280 5.748702 6.659062 19 C 3.823047 4.823430 5.262541 5.084212 6.002850 20 C 2.543580 3.679209 4.188226 4.007469 5.092565 21 H 2.744839 3.960023 4.312970 3.838700 4.874674 22 H 4.687700 5.738197 6.048001 5.661023 6.450293 23 H 5.406905 6.145332 6.628519 6.697864 7.509724 24 H 4.668544 5.007833 5.748801 6.332966 7.286609 25 H 2.718006 2.806409 3.887482 4.777770 5.939762 26 O 1.421189 2.479151 3.033880 2.857659 4.163911 27 H 1.955400 2.715243 3.288922 3.200220 4.454178 28 H 1.094574 2.103730 3.470053 4.066863 5.453897 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407201 1.386556 0.000000 9 H 3.392524 2.149391 1.082157 0.000000 10 H 2.152314 1.083188 2.143932 2.478084 0.000000 11 H 1.083489 2.151504 3.388859 4.288938 2.479599 12 H 2.149697 3.394774 3.864319 4.946393 4.290558 13 H 3.385464 3.867273 3.398422 4.287788 4.950433 14 O 4.999780 4.177629 2.793466 2.462813 4.826924 15 C 5.737162 5.573507 4.511278 4.792252 6.492553 16 C 6.275929 5.873082 4.756424 4.782009 6.642159 17 C 7.084241 6.759229 5.785541 5.830839 7.475478 18 C 7.393969 7.322137 6.496191 6.736594 8.115118 19 C 6.946394 7.087184 6.320882 6.745113 7.996264 20 C 6.118049 6.246308 5.393626 5.861395 7.222083 21 H 6.062369 6.379969 5.625667 6.225347 7.416736 22 H 7.475124 7.780781 7.133270 7.648488 8.709545 23 H 8.202911 8.157156 7.406533 7.632721 8.900900 24 H 7.702073 7.241309 6.270590 6.163486 7.840904 25 H 6.342933 5.713524 4.486794 4.277489 6.378146 26 O 5.252870 5.355627 4.420060 4.946161 6.390837 27 H 5.480099 5.535911 4.593785 5.066845 6.538428 28 H 6.210698 5.845244 4.580461 4.650268 6.723720 11 12 13 14 15 11 H 0.000000 12 H 2.476479 0.000000 13 H 4.277700 2.457746 0.000000 14 O 6.060229 5.734853 3.974639 0.000000 15 C 6.741619 5.445048 3.283874 3.271715 0.000000 16 C 7.267936 6.353118 4.417008 3.336904 1.397742 17 C 7.992509 7.079725 5.361521 4.663574 2.420722 18 C 8.229793 7.022029 5.420143 5.662932 2.800990 19 C 7.773312 6.216811 4.546731 5.623927 2.418200 20 C 7.024317 5.372263 3.378918 4.583488 1.394279 21 H 6.927178 4.985504 2.983810 4.993862 2.146102 22 H 8.219498 6.490731 5.026629 6.616654 3.395842 23 H 8.974845 7.817585 6.385492 6.673931 3.884375 24 H 8.585915 7.911329 6.297864 5.114423 3.398891 25 H 7.360568 6.733367 4.829776 2.714477 2.153548 26 O 6.238324 4.546313 2.105466 3.478224 2.409818 27 H 6.455548 4.852372 2.558085 3.540958 3.236481 28 H 7.284020 6.110770 3.738249 2.402741 2.134924 16 17 18 19 20 16 C 0.000000 17 C 1.390011 0.000000 18 C 2.412639 1.392922 0.000000 19 C 2.776730 2.404260 1.390569 0.000000 20 C 2.406270 2.780965 2.415620 1.393297 0.000000 21 H 3.387366 3.862219 3.393758 2.148625 1.081280 22 H 3.860393 3.388887 2.149183 1.083688 2.145626 23 H 3.394970 2.152531 1.083384 2.151073 3.398176 24 H 2.143857 1.083510 2.151735 3.388711 3.864448 25 H 1.083679 2.143233 3.391296 3.860374 3.390533 26 O 3.712132 4.828932 5.000312 4.126627 2.733931 27 H 4.441371 5.645032 5.908718 5.066923 3.675779 28 H 2.804389 4.109088 4.764899 4.401215 3.216299 21 22 23 24 25 21 H 0.000000 22 H 2.467813 0.000000 23 H 4.289240 2.480282 0.000000 24 H 4.945699 4.288127 2.482423 0.000000 25 H 4.285978 4.944040 4.285492 2.460851 0.000000 26 O 2.346439 4.735376 6.052690 5.800017 4.093416 27 H 3.250881 5.666345 6.969418 6.568956 4.653954 28 H 3.461640 5.291280 5.825185 4.854171 2.754798 26 27 28 26 O 0.000000 27 H 0.964554 0.000000 28 H 2.067991 2.244546 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661183 1.019514 1.163338 2 6 0 0.572351 1.378765 0.300468 3 6 0 1.652624 0.387608 0.031963 4 6 0 1.754905 -0.832930 0.710729 5 6 0 2.761998 -1.733340 0.383519 6 6 0 3.685850 -1.420400 -0.609353 7 6 0 3.597317 -0.204026 -1.284950 8 6 0 2.584750 0.689510 -0.970563 9 1 0 2.502018 1.633621 -1.492936 10 1 0 4.316885 0.042983 -2.055991 11 1 0 4.474140 -2.121459 -0.856462 12 1 0 2.827457 -2.679212 0.907141 13 1 0 1.050731 -1.083951 1.489294 14 8 0 0.628457 2.509538 -0.155782 15 6 0 -1.710364 0.277487 0.346199 16 6 0 -2.168215 0.828456 -0.854005 17 6 0 -3.143556 0.179581 -1.602204 18 6 0 -3.677141 -1.028948 -1.160641 19 6 0 -3.228751 -1.578735 0.035336 20 6 0 -2.250671 -0.930147 0.786316 21 1 0 -1.911406 -1.360141 1.718610 22 1 0 -3.640626 -2.516054 0.390542 23 1 0 -4.437477 -1.534829 -1.743475 24 1 0 -3.488375 0.619845 -2.530245 25 1 0 -1.763561 1.770543 -1.204841 26 8 0 -0.332400 0.266836 2.323146 27 1 0 0.159783 0.834158 2.928344 28 1 0 -1.077511 1.989136 1.454194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9058112 0.3391364 0.3251917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.3476959996 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.30D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 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. Inv3: Mode=1 IEnd= 14165787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 7.71D-15 for 1054 458. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 2152 128. Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -691.366786417 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14749 -19.13016 -10.27635 -10.24844 -10.19596 Alpha occ. eigenvalues -- -10.19595 -10.18950 -10.18825 -10.18589 -10.18506 Alpha occ. eigenvalues -- -10.18373 -10.18104 -10.18037 -10.18014 -10.17900 Alpha occ. eigenvalues -- -10.17869 -1.06661 -1.04856 -0.87427 -0.87002 Alpha occ. eigenvalues -- -0.78995 -0.77317 -0.76219 -0.75633 -0.71011 Alpha occ. eigenvalues -- -0.64668 -0.62166 -0.61962 -0.59964 -0.57069 Alpha occ. eigenvalues -- -0.55215 -0.52655 -0.50991 -0.49059 -0.47065 Alpha occ. eigenvalues -- -0.46976 -0.45824 -0.44936 -0.44686 -0.44137 Alpha occ. eigenvalues -- -0.43414 -0.42926 -0.40898 -0.38730 -0.37635 Alpha occ. eigenvalues -- -0.37488 -0.37074 -0.36065 -0.35527 -0.35182 Alpha occ. eigenvalues -- -0.31707 -0.27791 -0.27210 -0.27006 -0.26500 Alpha occ. eigenvalues -- -0.25158 Alpha virt. eigenvalues -- -0.07940 -0.02988 -0.02193 -0.01946 -0.00316 Alpha virt. eigenvalues -- 0.00723 0.01244 0.01934 0.02071 0.03444 Alpha virt. eigenvalues -- 0.03569 0.03847 0.04225 0.04561 0.05422 Alpha virt. eigenvalues -- 0.05488 0.06703 0.07144 0.07550 0.07658 Alpha virt. eigenvalues -- 0.08188 0.08846 0.09664 0.10293 0.10595 Alpha virt. eigenvalues -- 0.10981 0.11804 0.12387 0.12437 0.12540 Alpha virt. eigenvalues -- 0.13000 0.13360 0.14467 0.14745 0.15063 Alpha virt. eigenvalues -- 0.15266 0.15596 0.15823 0.16216 0.16540 Alpha virt. eigenvalues -- 0.16796 0.17235 0.17718 0.18247 0.18330 Alpha virt. eigenvalues -- 0.18913 0.19151 0.19409 0.19723 0.20017 Alpha virt. eigenvalues -- 0.20252 0.20654 0.20913 0.21072 0.21666 Alpha virt. eigenvalues -- 0.22328 0.22389 0.22795 0.23003 0.23126 Alpha virt. eigenvalues -- 0.23346 0.23636 0.24065 0.24545 0.24865 Alpha virt. eigenvalues -- 0.25626 0.25924 0.26235 0.26783 0.26894 Alpha virt. eigenvalues -- 0.27111 0.27385 0.27831 0.28235 0.28734 Alpha virt. eigenvalues -- 0.29297 0.30034 0.30719 0.31523 0.31923 Alpha virt. eigenvalues -- 0.32136 0.32343 0.32650 0.33532 0.34009 Alpha virt. eigenvalues -- 0.35032 0.35302 0.35784 0.37613 0.39209 Alpha virt. eigenvalues -- 0.39855 0.40527 0.41782 0.42971 0.44764 Alpha virt. eigenvalues -- 0.45615 0.47073 0.47219 0.47988 0.49455 Alpha virt. eigenvalues -- 0.49783 0.50352 0.50882 0.51088 0.51640 Alpha virt. eigenvalues -- 0.51749 0.52578 0.53150 0.53431 0.53898 Alpha virt. eigenvalues -- 0.54173 0.54732 0.55054 0.56538 0.56647 Alpha virt. eigenvalues -- 0.57396 0.59157 0.59748 0.59811 0.60250 Alpha virt. eigenvalues -- 0.61286 0.61854 0.62325 0.63360 0.63735 Alpha virt. eigenvalues -- 0.64086 0.64697 0.64811 0.65077 0.65347 Alpha virt. eigenvalues -- 0.65906 0.65992 0.66601 0.68726 0.69081 Alpha virt. eigenvalues -- 0.69321 0.70464 0.70842 0.71306 0.71573 Alpha virt. eigenvalues -- 0.71681 0.72532 0.73277 0.74265 0.75436 Alpha virt. eigenvalues -- 0.76029 0.76362 0.76897 0.77243 0.78224 Alpha virt. eigenvalues -- 0.79063 0.79528 0.79761 0.80154 0.80485 Alpha virt. eigenvalues -- 0.81140 0.81250 0.81975 0.82426 0.82645 Alpha virt. eigenvalues -- 0.83141 0.83790 0.84706 0.85367 0.85709 Alpha virt. eigenvalues -- 0.86570 0.87260 0.87737 0.90163 0.91366 Alpha virt. eigenvalues -- 0.93340 0.94546 0.96680 0.98790 0.99332 Alpha virt. eigenvalues -- 1.00046 1.03417 1.03882 1.04138 1.05845 Alpha virt. eigenvalues -- 1.07111 1.08297 1.09262 1.10707 1.11402 Alpha virt. eigenvalues -- 1.13331 1.13507 1.15057 1.16724 1.17101 Alpha virt. eigenvalues -- 1.18730 1.19398 1.19831 1.20220 1.22103 Alpha virt. eigenvalues -- 1.22467 1.22759 1.23454 1.23927 1.25069 Alpha virt. eigenvalues -- 1.26090 1.27462 1.28916 1.30451 1.30899 Alpha virt. eigenvalues -- 1.31364 1.32140 1.32893 1.33341 1.34093 Alpha virt. eigenvalues -- 1.34676 1.35102 1.35702 1.36521 1.36992 Alpha virt. eigenvalues -- 1.38013 1.39438 1.39791 1.43173 1.43716 Alpha virt. eigenvalues -- 1.45570 1.47743 1.48216 1.48627 1.49691 Alpha virt. eigenvalues -- 1.51094 1.53462 1.54407 1.56158 1.56677 Alpha virt. eigenvalues -- 1.56992 1.58697 1.58785 1.59913 1.61352 Alpha virt. eigenvalues -- 1.62315 1.63565 1.64932 1.66313 1.67610 Alpha virt. eigenvalues -- 1.69069 1.70913 1.72733 1.74658 1.77243 Alpha virt. eigenvalues -- 1.78709 1.78969 1.80054 1.80380 1.81990 Alpha virt. eigenvalues -- 1.84080 1.90642 1.91262 1.94023 1.95462 Alpha virt. eigenvalues -- 1.96515 1.97683 2.00127 2.00838 2.01335 Alpha virt. eigenvalues -- 2.08639 2.09280 2.12533 2.16395 2.18136 Alpha virt. eigenvalues -- 2.19717 2.22303 2.23704 2.24447 2.29266 Alpha virt. eigenvalues -- 2.33974 2.34453 2.35090 2.35453 2.37284 Alpha virt. eigenvalues -- 2.43133 2.45656 2.48410 2.55845 2.59752 Alpha virt. eigenvalues -- 2.61136 2.63366 2.63481 2.64942 2.66572 Alpha virt. eigenvalues -- 2.66629 2.66862 2.67624 2.67942 2.72606 Alpha virt. eigenvalues -- 2.73934 2.74227 2.74975 2.75807 2.77127 Alpha virt. eigenvalues -- 2.77836 2.79566 2.80830 2.83354 2.83654 Alpha virt. eigenvalues -- 2.84164 2.84278 2.84986 2.88250 2.89694 Alpha virt. eigenvalues -- 2.90778 2.91081 2.93411 2.94395 2.98012 Alpha virt. eigenvalues -- 2.98041 3.00900 3.02335 3.06154 3.07175 Alpha virt. eigenvalues -- 3.08139 3.10909 3.11632 3.11682 3.12525 Alpha virt. eigenvalues -- 3.12901 3.14597 3.16105 3.17088 3.17929 Alpha virt. eigenvalues -- 3.19890 3.21882 3.23019 3.26237 3.27646 Alpha virt. eigenvalues -- 3.27936 3.29333 3.29836 3.30205 3.31073 Alpha virt. eigenvalues -- 3.32045 3.33151 3.33968 3.34441 3.35082 Alpha virt. eigenvalues -- 3.38190 3.38821 3.41100 3.42514 3.43369 Alpha virt. eigenvalues -- 3.44611 3.44976 3.46270 3.48276 3.48632 Alpha virt. eigenvalues -- 3.49258 3.49711 3.54154 3.54899 3.55288 Alpha virt. eigenvalues -- 3.56789 3.57084 3.57371 3.58781 3.59410 Alpha virt. eigenvalues -- 3.60158 3.61044 3.62641 3.63016 3.63333 Alpha virt. eigenvalues -- 3.64037 3.66037 3.66507 3.67599 3.69226 Alpha virt. eigenvalues -- 3.69486 3.71010 3.74370 3.75182 3.75545 Alpha virt. eigenvalues -- 3.76364 3.76869 3.77341 3.79360 3.79744 Alpha virt. eigenvalues -- 3.81987 3.85726 3.86368 3.87204 3.89489 Alpha virt. eigenvalues -- 3.90166 3.91488 3.91976 3.92904 3.94301 Alpha virt. eigenvalues -- 3.94719 3.95848 3.96870 3.97067 4.02984 Alpha virt. eigenvalues -- 4.03452 4.07151 4.09894 4.11328 4.12438 Alpha virt. eigenvalues -- 4.17557 4.18528 4.26904 4.32756 4.53471 Alpha virt. eigenvalues -- 4.53716 4.56045 4.58564 4.65244 4.66188 Alpha virt. eigenvalues -- 4.82049 4.83176 4.86534 4.91943 5.12490 Alpha virt. eigenvalues -- 5.19503 5.29235 5.29791 5.41403 5.51864 Alpha virt. eigenvalues -- 5.86000 6.04958 6.82178 6.87720 6.91053 Alpha virt. eigenvalues -- 7.02066 7.05322 7.06583 7.20621 7.26110 Alpha virt. eigenvalues -- 7.29087 7.36428 23.67016 23.67632 23.90153 Alpha virt. eigenvalues -- 23.97639 23.99991 24.00580 24.05258 24.08055 Alpha virt. eigenvalues -- 24.10245 24.10936 24.13412 24.14362 24.18835 Alpha virt. eigenvalues -- 24.21199 50.01405 50.05699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.108966 -2.126908 0.666327 0.569686 -0.421595 0.023399 2 C -2.126908 8.679659 -2.661979 -0.670019 0.683580 -0.052091 3 C 0.666327 -2.661979 10.095754 0.514358 -0.409523 -0.759111 4 C 0.569686 -0.670019 0.514358 10.332213 -2.812244 0.538747 5 C -0.421595 0.683580 -0.409523 -2.812244 9.657736 -0.266781 6 C 0.023399 -0.052091 -0.759111 0.538747 -0.266781 5.514587 7 C -0.210937 0.134690 0.227128 -0.597744 1.047310 -0.041347 8 C -0.638366 1.049776 -2.343606 -1.338877 -1.643481 0.770902 9 H 0.004197 -0.001584 -0.115250 0.005402 -0.010937 0.031289 10 H 0.000889 0.001264 0.026008 -0.006261 0.021931 -0.081223 11 H 0.000105 0.000951 -0.005431 0.025019 -0.076231 0.453231 12 H 0.000703 0.000047 0.038052 -0.098561 0.467063 -0.086400 13 H 0.048991 -0.009270 -0.094109 0.498773 -0.052077 0.016059 14 O -0.088227 0.534477 -0.105243 -0.012847 0.011099 -0.009251 15 C -2.552475 0.540070 0.176793 0.066358 -0.027052 -0.014068 16 C 0.802202 -0.315790 0.258273 -0.253140 -0.043614 -0.022625 17 C -0.801860 0.373048 -0.149824 -0.065252 -0.000989 -0.005251 18 C 0.160108 -0.049618 0.018143 -0.024303 -0.001437 0.001621 19 C -0.816607 0.194189 -0.159046 -0.078413 0.146036 -0.009834 20 C 0.940144 -0.161135 -0.123514 0.137402 0.016678 0.028374 21 H 0.011990 -0.008380 -0.004090 -0.003673 0.005526 -0.000076 22 H 0.002461 0.001236 -0.000356 0.000213 -0.000250 0.000000 23 H 0.000446 -0.000265 -0.000080 0.000028 0.000022 -0.000001 24 H 0.004054 -0.000468 0.000128 -0.000057 -0.000040 0.000003 25 H 0.014097 0.004678 -0.001868 -0.000746 -0.000745 0.000101 26 O -0.322428 0.192887 -0.243056 -0.149370 0.203782 0.002320 27 H 0.166123 -0.030913 0.002726 0.023562 -0.015176 0.001889 28 H 0.386882 -0.034102 -0.053737 0.025619 0.011179 -0.000561 7 8 9 10 11 12 1 C -0.210937 -0.638366 0.004197 0.000889 0.000105 0.000703 2 C 0.134690 1.049776 -0.001584 0.001264 0.000951 0.000047 3 C 0.227128 -2.343606 -0.115250 0.026008 -0.005431 0.038052 4 C -0.597744 -1.338877 0.005402 -0.006261 0.025019 -0.098561 5 C 1.047310 -1.643481 -0.010937 0.021931 -0.076231 0.467063 6 C -0.041347 0.770902 0.031289 -0.081223 0.453231 -0.086400 7 C 6.233655 -0.896384 -0.063700 0.447878 -0.082662 0.022523 8 C -0.896384 10.391997 0.488735 -0.066453 0.027910 0.000137 9 H -0.063700 0.488735 0.534610 -0.005261 -0.000331 0.000088 10 H 0.447878 -0.066453 -0.005261 0.556028 -0.005037 -0.000343 11 H -0.082662 0.027910 -0.000331 -0.005037 0.554927 -0.005073 12 H 0.022523 0.000137 0.000088 -0.000343 -0.005073 0.556305 13 H -0.003911 -0.033305 -0.000275 0.000091 -0.000347 -0.004249 14 O -0.000213 -0.085814 0.009439 0.000131 0.000001 0.000035 15 C 0.067510 -0.016436 -0.001055 -0.000228 0.000005 -0.000965 16 C -0.035515 -0.024020 0.000470 0.000042 0.000024 -0.000449 17 C 0.023533 0.037281 0.000545 -0.000012 -0.000000 -0.000044 18 C -0.004855 0.019012 0.000043 0.000001 0.000001 0.000025 19 C 0.015286 -0.010120 0.000021 -0.000007 0.000010 0.000044 20 C -0.013990 0.082349 -0.000202 -0.000011 0.000001 0.001203 21 H 0.000106 -0.001503 -0.000000 -0.000000 0.000000 -0.000001 22 H 0.000007 0.000073 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000002 -0.000066 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000074 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000210 0.001751 0.000011 0.000000 0.000000 -0.000000 26 O 0.008829 0.113254 -0.000133 -0.000009 0.000014 -0.000091 27 H -0.001400 0.000880 0.000000 0.000000 -0.000001 0.000013 28 H 0.003776 -0.002246 0.000023 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.048991 -0.088227 -2.552475 0.802202 -0.801860 0.160108 2 C -0.009270 0.534477 0.540070 -0.315790 0.373048 -0.049618 3 C -0.094109 -0.105243 0.176793 0.258273 -0.149824 0.018143 4 C 0.498773 -0.012847 0.066358 -0.253140 -0.065252 -0.024303 5 C -0.052077 0.011099 -0.027052 -0.043614 -0.000989 -0.001437 6 C 0.016059 -0.009251 -0.014068 -0.022625 -0.005251 0.001621 7 C -0.003911 -0.000213 0.067510 -0.035515 0.023533 -0.004855 8 C -0.033305 -0.085814 -0.016436 -0.024020 0.037281 0.019012 9 H -0.000275 0.009439 -0.001055 0.000470 0.000545 0.000043 10 H 0.000091 0.000131 -0.000228 0.000042 -0.000012 0.000001 11 H -0.000347 0.000001 0.000005 0.000024 -0.000000 0.000001 12 H -0.004249 0.000035 -0.000965 -0.000449 -0.000044 0.000025 13 H 0.530220 -0.000003 0.002706 0.011057 0.001029 -0.001172 14 O -0.000003 8.248460 -0.074351 0.012319 0.036088 0.000967 15 C 0.002706 -0.074351 9.289740 -1.225837 0.394406 -0.860815 16 C 0.011057 0.012319 -1.225837 9.439740 -0.422564 0.354208 17 C 0.001029 0.036088 0.394406 -0.422564 7.176750 0.121533 18 C -0.001172 0.000967 -0.860815 0.354208 0.121533 5.503278 19 C 0.003476 0.004066 0.804316 -0.606834 0.860586 0.052342 20 C -0.032001 -0.010684 -1.351684 -1.835061 -1.566348 0.447095 21 H 0.000640 0.000017 -0.133072 0.012636 -0.007770 0.033282 22 H 0.000002 -0.000005 0.023824 -0.013450 0.027957 -0.082482 23 H 0.000000 -0.000000 -0.009111 0.035076 -0.088298 0.461391 24 H 0.000000 -0.000026 0.022552 -0.073606 0.454899 -0.081474 25 H -0.000005 0.001813 -0.098721 0.446468 -0.057776 0.027030 26 O -0.026981 0.004887 0.278012 0.158545 0.029513 -0.005945 27 H -0.002351 -0.000806 -0.105278 -0.004153 -0.002493 0.000985 28 H -0.000279 -0.001541 0.021415 -0.077814 0.003679 -0.002687 19 20 21 22 23 24 1 C -0.816607 0.940144 0.011990 0.002461 0.000446 0.004054 2 C 0.194189 -0.161135 -0.008380 0.001236 -0.000265 -0.000468 3 C -0.159046 -0.123514 -0.004090 -0.000356 -0.000080 0.000128 4 C -0.078413 0.137402 -0.003673 0.000213 0.000028 -0.000057 5 C 0.146036 0.016678 0.005526 -0.000250 0.000022 -0.000040 6 C -0.009834 0.028374 -0.000076 0.000000 -0.000001 0.000003 7 C 0.015286 -0.013990 0.000106 0.000007 -0.000002 -0.000005 8 C -0.010120 0.082349 -0.001503 0.000073 -0.000066 -0.000074 9 H 0.000021 -0.000202 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.000007 -0.000011 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000010 0.000001 0.000000 0.000000 -0.000000 0.000000 12 H 0.000044 0.001203 -0.000001 -0.000000 -0.000000 -0.000000 13 H 0.003476 -0.032001 0.000640 0.000002 0.000000 0.000000 14 O 0.004066 -0.010684 0.000017 -0.000005 -0.000000 -0.000026 15 C 0.804316 -1.351684 -0.133072 0.023824 -0.009111 0.022552 16 C -0.606834 -1.835061 0.012636 -0.013450 0.035076 -0.073606 17 C 0.860586 -1.566348 -0.007770 0.027957 -0.088298 0.454899 18 C 0.052342 0.447095 0.033282 -0.082482 0.461391 -0.081474 19 C 7.113807 -1.648532 -0.050353 0.460531 -0.080202 0.025478 20 C -1.648532 10.767423 0.490711 -0.078025 0.023945 -0.009291 21 H -0.050353 0.490711 0.535765 -0.004856 -0.000363 0.000083 22 H 0.460531 -0.078025 -0.004856 0.562722 -0.005119 -0.000366 23 H -0.080202 0.023945 -0.000363 -0.005119 0.562600 -0.004986 24 H 0.025478 -0.009291 0.000083 -0.000366 -0.004986 0.561771 25 H -0.011132 0.019625 -0.000319 0.000087 -0.000358 -0.005235 26 O 0.101376 -0.311130 0.003769 -0.000051 -0.000012 0.000021 27 H -0.019709 0.020639 -0.000904 -0.000003 -0.000000 -0.000001 28 H 0.015604 0.024185 -0.000020 0.000014 -0.000001 -0.000012 25 26 27 28 1 C 0.014097 -0.322428 0.166123 0.386882 2 C 0.004678 0.192887 -0.030913 -0.034102 3 C -0.001868 -0.243056 0.002726 -0.053737 4 C -0.000746 -0.149370 0.023562 0.025619 5 C -0.000745 0.203782 -0.015176 0.011179 6 C 0.000101 0.002320 0.001889 -0.000561 7 C -0.000210 0.008829 -0.001400 0.003776 8 C 0.001751 0.113254 0.000880 -0.002246 9 H 0.000011 -0.000133 0.000000 0.000023 10 H 0.000000 -0.000009 0.000000 -0.000001 11 H 0.000000 0.000014 -0.000001 0.000000 12 H -0.000000 -0.000091 0.000013 -0.000001 13 H -0.000005 -0.026981 -0.002351 -0.000279 14 O 0.001813 0.004887 -0.000806 -0.001541 15 C -0.098721 0.278012 -0.105278 0.021415 16 C 0.446468 0.158545 -0.004153 -0.077814 17 C -0.057776 0.029513 -0.002493 0.003679 18 C 0.027030 -0.005945 0.000985 -0.002687 19 C -0.011132 0.101376 -0.019709 0.015604 20 C 0.019625 -0.311130 0.020639 0.024185 21 H -0.000319 0.003769 -0.000904 -0.000020 22 H 0.000087 -0.000051 -0.000003 0.000014 23 H -0.000358 -0.000012 -0.000000 -0.000001 24 H -0.005235 0.000021 -0.000001 -0.000012 25 H 0.540326 0.000263 -0.000070 0.001300 26 O 0.000263 8.149763 0.250189 -0.033070 27 H -0.000070 0.250189 0.435487 -0.010560 28 H 0.001300 -0.033070 -0.010560 0.574444 Mulliken charges: 1 1 C 0.067633 2 C -0.268030 3 C 1.206132 4 C -0.625872 5 C -0.489771 6 C -0.033903 7 C -0.279352 8 C 0.116692 9 H 0.123856 10 H 0.110584 11 H 0.112912 12 H 0.109939 13 H 0.147289 14 O -0.474792 15 C 0.783439 16 C -0.576587 17 C -0.372367 18 C -0.086278 19 C -0.306377 20 C 0.141831 21 H 0.120855 22 H 0.105835 23 H 0.105354 24 H 0.106652 25 H 0.119638 26 O -0.405148 27 H 0.291324 28 H 0.148511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216144 2 C -0.268030 3 C 1.206132 4 C -0.478583 5 C -0.379831 6 C 0.079010 7 C -0.168769 8 C 0.240548 14 O -0.474792 15 C 0.783439 16 C -0.456949 17 C -0.265716 18 C 0.019077 19 C -0.200542 20 C 0.262686 26 O -0.113825 Electronic spatial extent (au): = 3725.9492 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0753 Y= -2.3205 Z= 1.0229 Tot= 2.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5919 YY= -95.7065 ZZ= -85.3763 XY= -2.9982 XZ= 1.6138 YZ= 1.5881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9663 YY= -7.1483 ZZ= 3.1819 XY= -2.9982 XZ= 1.6138 YZ= 1.5881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6678 YYY= -29.7129 ZZZ= 22.2179 XYY= -4.0083 XXY= -29.5053 XXZ= -34.7626 XZZ= 4.4934 YZZ= 19.1460 YYZ= 16.2065 XYZ= 0.7074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3388.4965 YYYY= -976.3397 ZZZZ= -677.6284 XXXY= 0.9790 XXXZ= -32.2022 YYYX= -28.2244 YYYZ= -3.0540 ZZZX= 30.4974 ZZZY= 22.4606 XXYY= -657.1761 XXZZ= -647.2625 YYZZ= -251.1545 XXYZ= 3.9518 YYXZ= -0.6562 ZZXY= 7.5561 N-N= 1.010347696000D+03 E-N=-3.631540189164D+03 KE= 6.885408713166D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001306602 0.000119922 0.000282087 2 6 0.000528342 -0.004098680 0.000575136 3 6 0.000269772 0.002350099 -0.001342873 4 6 0.004407599 0.002828547 -0.000302207 5 6 -0.000416490 -0.000378357 0.002228771 6 6 0.000717144 -0.000321477 -0.000210421 7 6 -0.000424839 0.000033742 -0.000160397 8 6 -0.000283245 -0.001596797 0.000989113 9 1 0.000033728 0.000200157 0.000011654 10 1 0.000011670 0.000389669 -0.000044177 11 1 0.000020664 0.000162620 0.000146538 12 1 0.000022542 -0.000307134 0.000027257 13 1 -0.000233792 0.000711999 0.001932243 14 8 -0.000378828 0.002157322 -0.000286071 15 6 0.000653034 -0.000357725 0.000667618 16 6 -0.000030663 0.000078471 0.000035195 17 6 -0.000048647 -0.000006548 0.000045333 18 6 0.000059594 -0.000071834 -0.000072586 19 6 -0.000080568 0.000096729 0.000007204 20 6 0.000316430 -0.000327644 0.000457764 21 1 0.000037809 0.000112433 0.000179394 22 1 0.000009917 -0.000000047 0.000005454 23 1 0.000003330 0.000008825 -0.000007110 24 1 -0.000005702 0.000007800 -0.000003473 25 1 -0.000022582 -0.000008293 0.000017758 26 8 -0.003535377 -0.001332076 -0.004298612 27 1 -0.000364700 -0.000304171 -0.000444012 28 1 0.000040460 -0.000147552 -0.000436579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407599 RMS 0.001135462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013562743 RMS 0.002207460 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00464 0.00506 0.00892 0.01411 Eigenvalues --- 0.01465 0.01715 0.02092 0.02145 0.02147 Eigenvalues --- 0.02165 0.02170 0.02172 0.02180 0.02185 Eigenvalues --- 0.02192 0.02193 0.02198 0.02201 0.02202 Eigenvalues --- 0.02207 0.02210 0.02225 0.05353 0.06479 Eigenvalues --- 0.07924 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18704 0.20632 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.23471 0.23475 Eigenvalues --- 0.24991 0.24991 0.25000 0.25000 0.27852 Eigenvalues --- 0.30093 0.33399 0.34289 0.35552 0.35553 Eigenvalues --- 0.35574 0.35576 0.35588 0.35612 0.35621 Eigenvalues --- 0.35735 0.35840 0.36071 0.41953 0.42282 Eigenvalues --- 0.42366 0.42466 0.42496 0.45891 0.46185 Eigenvalues --- 0.46352 0.46700 0.46945 0.46991 0.47193 Eigenvalues --- 0.47681 0.54505 0.95101 RFO step: Lambda=-7.55759251D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19756666 RMS(Int)= 0.01722564 Iteration 2 RMS(Cart)= 0.07402362 RMS(Int)= 0.00121295 Iteration 3 RMS(Cart)= 0.00183420 RMS(Int)= 0.00086848 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00086848 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92463 0.00356 0.00000 0.01245 0.01245 2.93708 R2 2.87779 -0.00081 0.00000 -0.00261 -0.00261 2.87518 R3 2.68566 0.00023 0.00000 0.00053 0.00053 2.68618 R4 2.06845 0.00012 0.00000 0.00033 0.00033 2.06878 R5 2.81657 0.00524 0.00000 0.01534 0.01534 2.83190 R6 2.30667 0.00021 0.00000 0.00022 0.00022 2.30689 R7 2.64622 0.00266 0.00000 0.00603 0.00603 2.65225 R8 2.64903 0.00137 0.00000 0.00308 0.00309 2.65212 R9 2.62668 0.00137 0.00000 0.00302 0.00301 2.62969 R10 2.03971 -0.00205 0.00000 -0.00556 -0.00556 2.03415 R11 2.63020 -0.00089 0.00000 -0.00198 -0.00198 2.62822 R12 2.04679 0.00006 0.00000 0.00016 0.00016 2.04695 R13 2.63468 -0.00065 0.00000 -0.00165 -0.00165 2.63304 R14 2.04750 0.00010 0.00000 0.00029 0.00029 2.04779 R15 2.62021 -0.00034 0.00000 -0.00085 -0.00085 2.61937 R16 2.04693 0.00003 0.00000 0.00008 0.00008 2.04701 R17 2.04498 0.00001 0.00000 0.00002 0.00002 2.04500 R18 2.64135 0.00008 0.00000 0.00016 0.00016 2.64151 R19 2.63481 -0.00026 0.00000 -0.00057 -0.00057 2.63424 R20 2.62674 -0.00002 0.00000 -0.00002 -0.00002 2.62672 R21 2.04786 0.00003 0.00000 0.00008 0.00008 2.04794 R22 2.63224 0.00008 0.00000 0.00017 0.00017 2.63241 R23 2.04754 0.00001 0.00000 0.00002 0.00002 2.04756 R24 2.62779 -0.00004 0.00000 -0.00008 -0.00008 2.62772 R25 2.04730 0.00001 0.00000 0.00003 0.00003 2.04733 R26 2.63295 0.00005 0.00000 0.00009 0.00009 2.63304 R27 2.04787 0.00000 0.00000 0.00001 0.00001 2.04788 R28 2.04332 -0.00012 0.00000 -0.00032 -0.00032 2.04300 R29 1.82274 0.00030 0.00000 0.00055 0.00055 1.82329 A1 1.94235 -0.00458 0.00000 -0.01341 -0.01365 1.92870 A2 1.97528 0.00684 0.00000 0.04219 0.04225 2.01753 A3 1.81902 -0.00039 0.00000 -0.00580 -0.00564 1.81338 A4 1.91689 -0.00076 0.00000 0.00192 0.00176 1.91864 A5 1.88827 0.00188 0.00000 0.00211 0.00198 1.89026 A6 1.91802 -0.00316 0.00000 -0.02959 -0.02950 1.88852 A7 2.12206 0.01356 0.00000 0.05261 0.04671 2.16876 A8 2.04887 -0.00727 0.00000 -0.02829 -0.03425 2.01462 A9 2.11226 -0.00629 0.00000 -0.02449 -0.03047 2.08179 A10 2.14747 0.01059 0.00000 0.04082 0.04083 2.18830 A11 2.05733 -0.00778 0.00000 -0.03054 -0.03052 2.02681 A12 2.07808 -0.00282 0.00000 -0.01039 -0.01043 2.06765 A13 2.09837 0.00016 0.00000 0.00146 0.00139 2.09975 A14 2.09982 -0.00019 0.00000 -0.00137 -0.00138 2.09844 A15 2.08499 0.00003 0.00000 -0.00004 -0.00005 2.08494 A16 2.09809 0.00110 0.00000 0.00478 0.00472 2.10282 A17 2.08942 -0.00056 0.00000 -0.00243 -0.00242 2.08701 A18 2.09566 -0.00054 0.00000 -0.00232 -0.00231 2.09336 A19 2.09402 -0.00067 0.00000 -0.00398 -0.00402 2.09001 A20 2.09455 0.00048 0.00000 0.00284 0.00285 2.09740 A21 2.09461 0.00020 0.00000 0.00115 0.00116 2.09577 A22 2.09293 0.00030 0.00000 0.00019 0.00016 2.09309 A23 2.09636 -0.00013 0.00000 0.00002 0.00003 2.09639 A24 2.09390 -0.00017 0.00000 -0.00021 -0.00020 2.09370 A25 2.10477 0.00194 0.00000 0.00823 0.00820 2.11298 A26 2.07405 -0.00091 0.00000 -0.00378 -0.00377 2.07028 A27 2.10435 -0.00102 0.00000 -0.00444 -0.00443 2.09992 A28 2.08789 0.00022 0.00000 0.00091 0.00091 2.08880 A29 2.11722 -0.00038 0.00000 -0.00141 -0.00142 2.11580 A30 2.07776 0.00016 0.00000 0.00066 0.00065 2.07842 A31 2.10369 -0.00008 0.00000 -0.00034 -0.00034 2.10335 A32 2.09250 0.00004 0.00000 0.00016 0.00016 2.09265 A33 2.08699 0.00004 0.00000 0.00018 0.00018 2.08717 A34 2.09806 -0.00005 0.00000 -0.00015 -0.00015 2.09792 A35 2.08824 0.00003 0.00000 0.00010 0.00010 2.08834 A36 2.09688 0.00002 0.00000 0.00005 0.00005 2.09693 A37 2.08536 0.00003 0.00000 0.00017 0.00017 2.08553 A38 2.09837 -0.00001 0.00000 -0.00006 -0.00006 2.09831 A39 2.09946 -0.00002 0.00000 -0.00011 -0.00011 2.09935 A40 2.10120 0.00002 0.00000 0.00007 0.00006 2.10126 A41 2.09592 -0.00000 0.00000 -0.00001 -0.00001 2.09592 A42 2.08606 -0.00001 0.00000 -0.00006 -0.00006 2.08601 A43 2.10028 -0.00008 0.00000 -0.00038 -0.00038 2.09989 A44 2.08865 0.00002 0.00000 0.00007 0.00007 2.08872 A45 2.09424 0.00006 0.00000 0.00032 0.00032 2.09456 A46 1.89504 0.00003 0.00000 0.00020 0.00020 1.89524 D1 -1.42985 0.00306 0.00000 0.29887 0.29867 -1.13118 D2 1.71081 0.00048 0.00000 0.09435 0.09454 1.80535 D3 0.73875 0.00368 0.00000 0.32310 0.32292 1.06167 D4 -2.40378 0.00110 0.00000 0.11858 0.11879 -2.28499 D5 2.82205 0.00325 0.00000 0.30603 0.30582 3.12787 D6 -0.32047 0.00067 0.00000 0.10151 0.10169 -0.21878 D7 -0.92316 0.00206 0.00000 -0.00039 -0.00045 -0.92361 D8 2.24544 0.00190 0.00000 -0.00731 -0.00738 2.23806 D9 -3.12439 -0.00291 0.00000 -0.04680 -0.04675 3.11205 D10 0.04420 -0.00307 0.00000 -0.05372 -0.05367 -0.00947 D11 1.06525 0.00023 0.00000 -0.01327 -0.01325 1.05201 D12 -2.04934 0.00007 0.00000 -0.02019 -0.02017 -2.06951 D13 1.19626 0.00139 0.00000 0.01001 0.00965 1.20591 D14 -2.90450 -0.00015 0.00000 0.02510 0.02522 -2.87929 D15 -0.82916 -0.00025 0.00000 0.01076 0.01099 -0.81817 D16 -0.19953 0.00063 0.00000 0.01063 0.01087 -0.18866 D17 2.91532 0.00046 0.00000 0.00566 0.00587 2.92119 D18 2.94303 0.00330 0.00000 0.22254 0.22233 -3.11783 D19 -0.22530 0.00313 0.00000 0.21756 0.21732 -0.00798 D20 3.10559 0.00039 0.00000 0.01672 0.01661 3.12220 D21 -0.03199 -0.00000 0.00000 0.00230 0.00221 -0.02978 D22 -0.00896 0.00063 0.00000 0.02204 0.02199 0.01303 D23 3.13665 0.00024 0.00000 0.00761 0.00759 -3.13895 D24 -3.11944 -0.00019 0.00000 -0.00228 -0.00242 -3.12186 D25 0.02530 -0.00034 0.00000 -0.00802 -0.00813 0.01717 D26 -0.00349 -0.00014 0.00000 -0.00622 -0.00621 -0.00971 D27 3.14124 -0.00029 0.00000 -0.01197 -0.01193 3.12932 D28 0.01433 -0.00065 0.00000 -0.02171 -0.02177 -0.00744 D29 -3.13105 -0.00042 0.00000 -0.01479 -0.01482 3.13731 D30 -3.13124 -0.00025 0.00000 -0.00741 -0.00749 -3.13873 D31 0.00656 -0.00003 0.00000 -0.00049 -0.00053 0.00603 D32 -0.00721 0.00018 0.00000 0.00541 0.00540 -0.00181 D33 3.13335 0.00034 0.00000 0.01130 0.01131 -3.13853 D34 3.13818 -0.00004 0.00000 -0.00153 -0.00158 3.13660 D35 -0.00444 0.00012 0.00000 0.00436 0.00433 -0.00012 D36 -0.00523 0.00031 0.00000 0.01041 0.01042 0.00519 D37 3.13844 0.00025 0.00000 0.00904 0.00904 -3.13570 D38 3.13740 0.00015 0.00000 0.00452 0.00451 -3.14127 D39 -0.00211 0.00008 0.00000 0.00315 0.00313 0.00102 D40 0.01058 -0.00032 0.00000 -0.00990 -0.00991 0.00067 D41 -3.13422 -0.00017 0.00000 -0.00405 -0.00410 -3.13832 D42 -3.13309 -0.00026 0.00000 -0.00854 -0.00853 3.14156 D43 0.00530 -0.00010 0.00000 -0.00269 -0.00272 0.00258 D44 -3.12050 -0.00002 0.00000 -0.00182 -0.00183 -3.12233 D45 0.01767 -0.00007 0.00000 -0.00352 -0.00353 0.01414 D46 -0.00530 0.00012 0.00000 0.00492 0.00492 -0.00038 D47 3.13288 0.00007 0.00000 0.00321 0.00322 3.13609 D48 3.11944 0.00004 0.00000 0.00213 0.00212 3.12156 D49 -0.01556 -0.00001 0.00000 0.00067 0.00067 -0.01489 D50 0.00470 -0.00012 0.00000 -0.00476 -0.00477 -0.00007 D51 -3.13031 -0.00016 0.00000 -0.00622 -0.00622 -3.13653 D52 0.00162 -0.00004 0.00000 -0.00185 -0.00185 -0.00023 D53 3.14107 -0.00004 0.00000 -0.00169 -0.00169 3.13938 D54 -3.13656 0.00000 0.00000 -0.00016 -0.00016 -3.13672 D55 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D56 0.00270 -0.00004 0.00000 -0.00141 -0.00141 0.00129 D57 3.14139 0.00001 0.00000 0.00030 0.00030 -3.14150 D58 -3.13674 -0.00004 0.00000 -0.00157 -0.00157 -3.13831 D59 0.00195 0.00001 0.00000 0.00014 0.00014 0.00208 D60 -0.00329 0.00004 0.00000 0.00155 0.00155 -0.00174 D61 3.13636 0.00006 0.00000 0.00246 0.00246 3.13882 D62 3.14120 -0.00000 0.00000 -0.00015 -0.00015 3.14105 D63 -0.00233 0.00002 0.00000 0.00075 0.00075 -0.00158 D64 -0.00043 0.00004 0.00000 0.00157 0.00157 0.00114 D65 3.13455 0.00008 0.00000 0.00303 0.00303 3.13758 D66 -3.14009 0.00001 0.00000 0.00067 0.00067 -3.13943 D67 -0.00511 0.00006 0.00000 0.00213 0.00213 -0.00299 Item Value Threshold Converged? Maximum Force 0.013563 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 1.156349 0.001800 NO RMS Displacement 0.264562 0.001200 NO Predicted change in Energy=-5.414956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135402 -0.104718 -0.050986 2 6 0 -0.013171 -0.190477 1.496060 3 6 0 1.268450 -0.013141 2.252192 4 6 0 2.549079 0.037927 1.680157 5 6 0 3.669550 0.229894 2.482758 6 6 0 3.534191 0.382177 3.858547 7 6 0 2.267151 0.344373 4.436983 8 6 0 1.149206 0.149309 3.641089 9 1 0 0.161890 0.121890 4.083286 10 1 0 2.154403 0.467786 5.507239 11 1 0 4.409907 0.534228 4.478449 12 1 0 4.652674 0.263403 2.029255 13 1 0 2.673130 -0.080734 0.617509 14 8 0 -1.070605 -0.194067 2.106025 15 6 0 0.190553 1.300646 -0.534308 16 6 0 -0.473936 2.396208 0.024366 17 6 0 -0.206250 3.685720 -0.420155 18 6 0 0.729858 3.898813 -1.429501 19 6 0 1.392478 2.811955 -1.989183 20 6 0 1.125948 1.518619 -1.544605 21 1 0 1.642022 0.677776 -1.986700 22 1 0 2.120687 2.966411 -2.776737 23 1 0 0.938842 4.903745 -1.776189 24 1 0 -0.730966 4.524659 0.021290 25 1 0 -1.207424 2.241503 0.807001 26 8 0 0.626652 -1.057084 -0.780946 27 1 0 0.245246 -1.931591 -0.637107 28 1 0 -1.196139 -0.296606 -0.242012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554235 0.000000 3 C 2.698855 1.498578 0.000000 4 C 3.197444 2.578989 1.403510 0.000000 5 C 4.583611 3.835716 2.424357 1.391573 0.000000 6 C 5.383997 4.300354 2.805393 2.415436 1.390793 7 C 5.110363 3.759649 2.428689 2.788097 2.408075 8 C 3.917419 2.463275 1.403440 2.411908 2.774951 9 H 4.151138 2.611888 2.143739 3.388326 3.857076 10 H 6.038613 4.606653 3.407571 3.871318 3.391128 11 H 6.448556 5.383629 3.889034 3.396974 2.150240 12 H 5.233411 4.718094 3.402815 2.144253 1.083200 13 H 2.887095 2.828446 2.156359 1.076425 2.137404 14 O 2.352719 1.220753 2.350591 3.652027 4.773965 15 C 1.521478 2.527320 3.263814 3.472890 4.727856 16 C 2.524859 3.011499 3.715385 4.176333 5.282527 17 C 3.809032 4.328287 4.795597 5.030860 5.949073 18 C 4.321717 5.082646 5.398919 5.280717 6.116251 19 C 3.820734 4.810131 5.097628 4.743102 5.643612 20 C 2.541087 3.669365 4.096616 3.823198 4.934610 21 H 2.741992 3.952612 4.311047 3.831188 4.928238 22 H 4.685241 5.725040 5.907128 5.350088 6.127789 23 H 5.405092 6.129032 6.364924 6.181858 6.887690 24 H 4.668089 4.992263 5.437483 5.800112 6.623321 25 H 2.718479 2.795634 3.647184 4.441786 5.535306 26 O 1.421467 2.518955 3.271337 3.309351 4.644061 27 H 1.955989 2.765621 3.615999 3.815280 5.111892 28 H 1.094749 2.105130 3.517898 4.222950 5.601473 6 7 8 9 10 6 C 0.000000 7 C 1.393344 0.000000 8 C 2.406172 1.386109 0.000000 9 H 3.389789 2.146328 1.082167 0.000000 10 H 2.151588 1.083232 2.143447 2.473337 0.000000 11 H 1.083641 2.151551 3.388437 4.286237 2.479944 12 H 2.147422 3.390344 3.858149 4.940265 4.287133 13 H 3.385268 3.864443 3.393715 4.284740 4.947668 14 O 4.960598 4.106568 2.720642 2.351263 4.733602 15 C 5.596488 5.471788 4.436050 4.765760 6.407079 16 C 5.901046 5.585229 4.556735 4.695917 6.378784 17 C 6.573552 6.393287 5.553123 5.754772 7.145754 18 C 6.942223 7.029435 6.320246 6.706605 7.868903 19 C 6.684811 6.938993 6.232883 6.754678 7.891261 20 C 6.023718 6.201661 5.363485 5.878216 7.203505 21 H 6.150983 6.462635 5.673989 6.272522 7.514370 22 H 7.259701 7.676868 7.075898 7.680372 8.652660 23 H 7.676631 7.820217 7.210812 7.602844 8.614154 24 H 7.076459 6.779517 5.981780 6.056516 7.408051 25 H 5.937334 5.371084 4.238283 4.135436 6.044849 26 O 5.661284 5.646424 4.613333 5.026603 6.648348 27 H 6.031715 5.917306 4.842546 5.148383 6.866942 28 H 6.296931 5.856469 4.558284 4.552756 6.698083 11 12 13 14 15 11 H 0.000000 12 H 2.476053 0.000000 13 H 4.278017 2.455616 0.000000 14 O 6.016214 5.742047 4.030394 0.000000 15 C 6.596824 5.249596 3.065630 3.285734 0.000000 16 C 6.867151 5.903437 4.048591 3.376218 1.397827 17 C 7.432170 6.428142 4.853222 4.709718 2.420550 18 C 7.730917 6.369276 4.878868 5.700287 2.800480 19 C 7.491541 5.768175 4.099093 5.645677 2.417713 20 C 6.930411 5.175503 3.102650 4.591866 1.393978 21 H 7.034199 5.036231 2.901797 4.986868 2.145733 22 H 7.987101 6.067518 4.594692 6.634330 3.395390 23 H 8.382212 7.057388 5.795047 6.715441 3.883880 24 H 7.887864 7.153588 5.757864 5.169899 3.398845 25 H 6.924503 6.304565 4.526301 2.763727 2.153756 26 O 6.671321 5.084266 2.664021 3.458335 2.410374 27 H 7.042271 5.599367 3.300660 3.503602 3.234334 28 H 7.375689 6.299276 3.969461 2.353625 2.135314 16 17 18 19 20 16 C 0.000000 17 C 1.389999 0.000000 18 C 2.412606 1.393013 0.000000 19 C 2.776819 2.404422 1.390528 0.000000 20 C 2.406546 2.781271 2.415670 1.393344 0.000000 21 H 3.387429 3.862370 3.393758 2.148721 1.081109 22 H 3.860489 3.389029 2.149145 1.083691 2.145637 23 H 3.394949 2.152591 1.083400 2.150984 3.398193 24 H 2.143917 1.083521 2.151856 3.388859 3.864769 25 H 1.083723 2.143367 3.391412 3.860511 3.390758 26 O 3.712822 4.828881 4.999219 4.125020 2.732529 27 H 4.436735 5.639601 5.903926 5.064136 3.674661 28 H 2.800675 4.107376 4.766669 4.406438 3.222403 21 22 23 24 25 21 H 0.000000 22 H 2.468021 0.000000 23 H 4.289241 2.480144 0.000000 24 H 4.945868 4.288242 2.482518 0.000000 25 H 4.285948 4.944188 4.285657 2.461129 0.000000 26 O 2.344047 4.733269 6.051401 5.800221 4.094642 27 H 3.252872 5.664425 6.964222 6.562747 4.648700 28 H 3.471097 5.298438 5.827134 4.850805 2.746371 26 27 28 26 O 0.000000 27 H 0.964843 0.000000 28 H 2.047277 2.215145 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751869 1.593230 0.501317 2 6 0 0.616029 1.482152 -0.228179 3 6 0 1.595226 0.367053 -0.019696 4 6 0 1.522816 -0.598714 0.996125 5 6 0 2.480578 -1.604925 1.078011 6 6 0 3.514960 -1.671530 0.150690 7 6 0 3.591389 -0.725018 -0.868958 8 6 0 2.641423 0.281012 -0.951207 9 1 0 2.692963 1.017637 -1.742290 10 1 0 4.391393 -0.774513 -1.597611 11 1 0 4.256471 -2.458913 0.217524 12 1 0 2.415533 -2.341869 1.869215 13 1 0 0.730825 -0.561204 1.724160 14 8 0 0.773518 2.247381 -1.166187 15 6 0 -1.665510 0.445232 0.098507 16 6 0 -1.904291 0.193066 -1.255493 17 6 0 -2.753949 -0.836703 -1.642471 18 6 0 -3.377080 -1.629584 -0.681464 19 6 0 -3.143599 -1.381711 0.666724 20 6 0 -2.291822 -0.350288 1.056660 21 1 0 -2.117627 -0.160654 2.106656 22 1 0 -3.625331 -1.990921 1.422492 23 1 0 -4.039328 -2.432362 -0.982680 24 1 0 -2.930727 -1.018569 -2.695891 25 1 0 -1.428308 0.806640 -2.011418 26 8 0 -0.686442 1.686171 1.918232 27 1 0 -0.308217 2.542131 2.153181 28 1 0 -1.180051 2.524549 0.116894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8311598 0.3680005 0.3374133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.9221058852 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.43D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.970128 0.240732 0.029745 0.003845 Ang= 28.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1667 1627. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-14 for 902 891. Error on total polarization charges = 0.01756 SCF Done: E(RB3LYP) = -691.365174633 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001377944 -0.004396322 -0.002341971 2 6 -0.001369318 0.016618901 -0.000659238 3 6 0.002058942 -0.003328975 0.001002467 4 6 -0.004649506 -0.001808046 0.001423321 5 6 0.000120137 0.000331563 -0.001724856 6 6 -0.000190452 0.000157767 -0.000023691 7 6 -0.000049077 0.000008972 -0.000217079 8 6 0.000283540 -0.001197512 0.001218948 9 1 0.000537078 -0.000110553 -0.000188972 10 1 -0.000119266 0.000078075 -0.000022559 11 1 0.000031712 -0.000122769 -0.000291224 12 1 -0.000114660 -0.000063143 -0.000201202 13 1 -0.000122716 -0.000773864 -0.003775181 14 8 -0.001821163 -0.007019802 0.000120833 15 6 0.000995068 -0.000410573 0.000312886 16 6 -0.000027953 -0.000211963 -0.000513003 17 6 -0.000128150 0.000036456 0.000070036 18 6 0.000004844 -0.000018946 0.000112938 19 6 0.000056165 -0.000093792 -0.000019612 20 6 0.000176619 0.000318599 0.000062270 21 1 -0.000084862 -0.000055590 -0.000004853 22 1 -0.000011481 0.000026634 -0.000020881 23 1 -0.000024722 -0.000000598 0.000008586 24 1 0.000007344 -0.000001915 -0.000015408 25 1 -0.000119487 0.000114311 0.000076731 26 8 0.005956052 -0.000205754 0.003369986 27 1 0.000127715 0.000499024 0.000322726 28 1 -0.000144461 0.001629815 0.001918000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016618901 RMS 0.002385583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016302907 RMS 0.002707971 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.61D-03 DEPred=-5.41D-03 R=-2.98D-01 Trust test=-2.98D-01 RLast= 6.61D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00461 0.00777 0.01364 0.01444 Eigenvalues --- 0.01478 0.01728 0.02111 0.02145 0.02146 Eigenvalues --- 0.02165 0.02170 0.02172 0.02180 0.02185 Eigenvalues --- 0.02192 0.02196 0.02198 0.02201 0.02203 Eigenvalues --- 0.02207 0.02210 0.02225 0.05436 0.06608 Eigenvalues --- 0.07930 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.18771 0.20818 0.21997 Eigenvalues --- 0.22000 0.22000 0.22016 0.23477 0.23480 Eigenvalues --- 0.24562 0.24973 0.24995 0.27761 0.30055 Eigenvalues --- 0.30942 0.33462 0.34298 0.35552 0.35554 Eigenvalues --- 0.35574 0.35576 0.35588 0.35612 0.35621 Eigenvalues --- 0.35740 0.35840 0.36392 0.42035 0.42297 Eigenvalues --- 0.42367 0.42495 0.42649 0.45923 0.46187 Eigenvalues --- 0.46351 0.46699 0.46945 0.46987 0.47193 Eigenvalues --- 0.47699 0.54508 0.95120 RFO step: Lambda=-1.15784652D-03 EMin= 2.89772846D-03 Quartic linear search produced a step of -0.64339. Iteration 1 RMS(Cart)= 0.15721898 RMS(Int)= 0.00875247 Iteration 2 RMS(Cart)= 0.03456066 RMS(Int)= 0.00133477 Iteration 3 RMS(Cart)= 0.00052055 RMS(Int)= 0.00132384 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00132384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93708 -0.00390 -0.00801 0.00627 -0.00174 2.93534 R2 2.87518 -0.00013 0.00168 -0.00252 -0.00084 2.87434 R3 2.68618 0.00117 -0.00034 0.00147 0.00113 2.68731 R4 2.06878 -0.00048 -0.00021 -0.00020 -0.00042 2.06836 R5 2.83190 -0.00411 -0.00987 0.00950 -0.00037 2.83153 R6 2.30689 0.00166 -0.00014 0.00082 0.00069 2.30757 R7 2.65225 -0.00399 -0.00388 0.00218 -0.00169 2.65056 R8 2.65212 -0.00033 -0.00199 0.00251 0.00052 2.65264 R9 2.62969 -0.00172 -0.00194 0.00132 -0.00061 2.62908 R10 2.03415 0.00380 0.00358 -0.00127 0.00231 2.03646 R11 2.62822 0.00064 0.00128 -0.00128 -0.00000 2.62822 R12 2.04695 -0.00002 -0.00010 0.00012 0.00002 2.04697 R13 2.63304 0.00129 0.00106 -0.00036 0.00070 2.63374 R14 2.04779 -0.00016 -0.00019 0.00010 -0.00008 2.04770 R15 2.61937 0.00010 0.00054 -0.00059 -0.00005 2.61931 R16 2.04701 -0.00000 -0.00005 0.00008 0.00002 2.04703 R17 2.04500 -0.00056 -0.00001 -0.00055 -0.00056 2.04444 R18 2.64151 -0.00009 -0.00010 0.00007 -0.00003 2.64148 R19 2.63424 0.00006 0.00037 -0.00047 -0.00010 2.63414 R20 2.62672 -0.00007 0.00001 -0.00008 -0.00006 2.62665 R21 2.04794 0.00012 -0.00005 0.00020 0.00014 2.04808 R22 2.63241 -0.00005 -0.00011 0.00011 0.00000 2.63242 R23 2.04756 -0.00001 -0.00001 0.00001 -0.00001 2.04755 R24 2.62772 0.00005 0.00005 -0.00003 0.00002 2.62773 R25 2.04733 -0.00001 -0.00002 0.00002 -0.00000 2.04733 R26 2.63304 -0.00005 -0.00006 0.00005 -0.00001 2.63303 R27 2.04788 0.00001 -0.00000 0.00002 0.00001 2.04789 R28 2.04300 0.00001 0.00021 -0.00029 -0.00008 2.04292 R29 1.82329 -0.00045 -0.00035 0.00020 -0.00015 1.82314 A1 1.92870 0.00276 0.00878 -0.01358 -0.00469 1.92401 A2 2.01753 -0.00634 -0.02718 0.02053 -0.00673 2.01080 A3 1.81338 0.00055 0.00363 -0.00106 0.00248 1.81587 A4 1.91864 0.00044 -0.00113 -0.00258 -0.00366 1.91498 A5 1.89026 -0.00097 -0.00128 0.00512 0.00394 1.89419 A6 1.88852 0.00385 0.01898 -0.00881 0.01013 1.89865 A7 2.16876 -0.01630 -0.03005 0.03380 -0.00532 2.16344 A8 2.01462 0.00733 0.02204 -0.00592 0.00705 2.02167 A9 2.08179 0.00985 0.01961 0.00204 0.01251 2.09430 A10 2.18830 -0.01401 -0.02627 0.01714 -0.00916 2.17915 A11 2.02681 0.01098 0.01964 -0.01168 0.00793 2.03474 A12 2.06765 0.00305 0.00671 -0.00524 0.00148 2.06913 A13 2.09975 0.00020 -0.00089 0.00109 0.00025 2.10000 A14 2.09844 -0.00070 0.00089 -0.00254 -0.00165 2.09679 A15 2.08494 0.00050 0.00003 0.00136 0.00139 2.08634 A16 2.10282 -0.00111 -0.00304 0.00236 -0.00065 2.10217 A17 2.08701 0.00031 0.00155 -0.00178 -0.00023 2.08677 A18 2.09336 0.00080 0.00148 -0.00059 0.00089 2.09424 A19 2.09001 0.00053 0.00258 -0.00234 0.00027 2.09028 A20 2.09740 -0.00054 -0.00183 0.00133 -0.00051 2.09689 A21 2.09577 0.00000 -0.00075 0.00100 0.00025 2.09602 A22 2.09309 -0.00016 -0.00010 0.00049 0.00040 2.09349 A23 2.09639 0.00019 -0.00002 0.00011 0.00009 2.09648 A24 2.09370 -0.00003 0.00013 -0.00060 -0.00048 2.09322 A25 2.11298 -0.00251 -0.00528 0.00357 -0.00170 2.11128 A26 2.07028 0.00129 0.00243 -0.00142 0.00100 2.07128 A27 2.09992 0.00122 0.00285 -0.00216 0.00068 2.10061 A28 2.08880 -0.00016 -0.00058 0.00058 0.00000 2.08880 A29 2.11580 0.00025 0.00091 -0.00094 -0.00002 2.11578 A30 2.07842 -0.00010 -0.00042 0.00043 0.00001 2.07843 A31 2.10335 0.00011 0.00022 -0.00014 0.00008 2.10344 A32 2.09265 0.00008 -0.00010 0.00037 0.00027 2.09292 A33 2.08717 -0.00020 -0.00012 -0.00024 -0.00035 2.08681 A34 2.09792 -0.00005 0.00009 -0.00022 -0.00013 2.09779 A35 2.08834 0.00004 -0.00006 0.00017 0.00010 2.08844 A36 2.09693 0.00001 -0.00003 0.00005 0.00002 2.09695 A37 2.08553 0.00003 -0.00011 0.00019 0.00009 2.08561 A38 2.09831 -0.00003 0.00004 -0.00011 -0.00008 2.09823 A39 2.09935 0.00001 0.00007 -0.00008 -0.00001 2.09934 A40 2.10126 -0.00005 -0.00004 -0.00000 -0.00005 2.10122 A41 2.09592 -0.00000 0.00000 -0.00003 -0.00002 2.09589 A42 2.08601 0.00005 0.00004 0.00003 0.00007 2.08608 A43 2.09989 0.00005 0.00025 -0.00026 -0.00001 2.09988 A44 2.08872 -0.00010 -0.00005 -0.00016 -0.00020 2.08852 A45 2.09456 0.00005 -0.00021 0.00042 0.00021 2.09478 A46 1.89524 -0.00056 -0.00013 -0.00106 -0.00119 1.89404 D1 -1.13118 -0.00334 -0.19216 -0.05987 -0.25170 -1.38288 D2 1.80535 0.00295 -0.06083 0.10814 0.04695 1.85231 D3 1.06167 -0.00547 -0.20776 -0.05854 -0.26596 0.79571 D4 -2.28499 0.00083 -0.07643 0.10946 0.03270 -2.25229 D5 3.12787 -0.00377 -0.19676 -0.05904 -0.25544 2.87243 D6 -0.21878 0.00253 -0.06543 0.10897 0.04321 -0.17557 D7 -0.92361 -0.00272 0.00029 -0.02154 -0.02120 -0.94481 D8 2.23806 -0.00264 0.00475 -0.02562 -0.02082 2.21724 D9 3.11205 0.00316 0.03008 -0.03614 -0.00610 3.10595 D10 -0.00947 0.00324 0.03453 -0.04021 -0.00572 -0.01519 D11 1.05201 -0.00117 0.00852 -0.02706 -0.01855 1.03346 D12 -2.06951 -0.00108 0.01298 -0.03113 -0.01817 -2.08768 D13 1.20591 -0.00000 -0.00621 0.01244 0.00644 1.21235 D14 -2.87929 -0.00090 -0.01622 0.00803 -0.00826 -2.88755 D15 -0.81817 0.00044 -0.00707 0.00758 0.00036 -0.81781 D16 -0.18866 0.00245 -0.00699 0.16758 0.16073 -0.02793 D17 2.92119 0.00317 -0.00377 0.17607 0.17244 3.09363 D18 -3.11783 -0.00363 -0.14304 -0.00579 -0.14897 3.01638 D19 -0.00798 -0.00292 -0.13982 0.00270 -0.13726 -0.14524 D20 3.12220 0.00020 -0.01069 0.01594 0.00528 3.12748 D21 -0.02978 0.00032 -0.00142 0.00612 0.00472 -0.02506 D22 0.01303 -0.00065 -0.01415 0.00737 -0.00675 0.00628 D23 -3.13895 -0.00053 -0.00488 -0.00245 -0.00731 3.13693 D24 -3.12186 0.00024 0.00155 -0.00299 -0.00140 -3.12326 D25 0.01717 0.00000 0.00523 -0.01130 -0.00605 0.01112 D26 -0.00971 0.00056 0.00400 0.00532 0.00932 -0.00038 D27 3.12932 0.00033 0.00767 -0.00299 0.00468 3.13399 D28 -0.00744 0.00036 0.01401 -0.01333 0.00071 -0.00673 D29 3.13731 0.00019 0.00954 -0.00960 -0.00005 3.13727 D30 -3.13873 0.00025 0.00482 -0.00356 0.00128 -3.13744 D31 0.00603 0.00007 0.00034 0.00016 0.00053 0.00656 D32 -0.00181 0.00007 -0.00347 0.00644 0.00299 0.00118 D33 -3.13853 -0.00012 -0.00727 0.00816 0.00089 -3.13764 D34 3.13660 0.00025 0.00102 0.00270 0.00375 3.14035 D35 -0.00012 0.00006 -0.00278 0.00442 0.00165 0.00153 D36 0.00519 -0.00018 -0.00670 0.00623 -0.00048 0.00472 D37 -3.13570 -0.00012 -0.00582 0.00529 -0.00053 -3.13623 D38 -3.14127 0.00001 -0.00290 0.00451 0.00162 -3.13965 D39 0.00102 0.00008 -0.00202 0.00357 0.00157 0.00259 D40 0.00067 -0.00016 0.00638 -0.01215 -0.00578 -0.00511 D41 -3.13832 0.00009 0.00264 -0.00369 -0.00105 -3.13937 D42 3.14156 -0.00022 0.00549 -0.01121 -0.00573 3.13584 D43 0.00258 0.00002 0.00175 -0.00276 -0.00100 0.00158 D44 -3.12233 0.00002 0.00117 -0.00084 0.00033 -3.12200 D45 0.01414 0.00002 0.00227 -0.00227 -0.00000 0.01414 D46 -0.00038 -0.00005 -0.00316 0.00313 -0.00003 -0.00042 D47 3.13609 -0.00005 -0.00207 0.00170 -0.00037 3.13572 D48 3.12156 -0.00002 -0.00137 0.00115 -0.00021 3.12135 D49 -0.01489 -0.00000 -0.00043 0.00012 -0.00031 -0.01520 D50 -0.00007 0.00006 0.00307 -0.00290 0.00016 0.00009 D51 -3.13653 0.00008 0.00400 -0.00394 0.00006 -3.13646 D52 -0.00023 0.00001 0.00119 -0.00139 -0.00019 -0.00043 D53 3.13938 0.00001 0.00109 -0.00127 -0.00018 3.13920 D54 -3.13672 0.00000 0.00010 0.00004 0.00014 -3.13658 D55 0.00289 0.00001 -0.00000 0.00015 0.00015 0.00304 D56 0.00129 0.00004 0.00090 -0.00061 0.00029 0.00158 D57 -3.14150 -0.00001 -0.00019 0.00012 -0.00008 -3.14158 D58 -3.13831 0.00003 0.00101 -0.00072 0.00028 -3.13803 D59 0.00208 -0.00001 -0.00009 0.00000 -0.00009 0.00200 D60 -0.00174 -0.00003 -0.00100 0.00083 -0.00017 -0.00191 D61 3.13882 -0.00005 -0.00158 0.00127 -0.00031 3.13850 D62 3.14105 0.00001 0.00010 0.00010 0.00020 3.14125 D63 -0.00158 -0.00001 -0.00048 0.00054 0.00006 -0.00152 D64 0.00114 -0.00002 -0.00101 0.00095 -0.00006 0.00108 D65 3.13758 -0.00004 -0.00195 0.00198 0.00003 3.13761 D66 -3.13943 0.00000 -0.00043 0.00051 0.00008 -3.13934 D67 -0.00299 -0.00002 -0.00137 0.00155 0.00018 -0.00281 Item Value Threshold Converged? Maximum Force 0.016303 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.724593 0.001800 NO RMS Displacement 0.188521 0.001200 NO Predicted change in Energy=-9.217185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066648 -0.001257 0.003840 2 6 0 0.015479 0.032546 1.554614 3 6 0 1.300846 0.045175 2.324565 4 6 0 2.579662 -0.003862 1.750502 5 6 0 3.713144 0.030084 2.556504 6 6 0 3.592315 0.121007 3.939051 7 6 0 2.327060 0.177066 4.520791 8 6 0 1.195489 0.136423 3.721344 9 1 0 0.210159 0.181570 4.165783 10 1 0 2.226328 0.252953 5.596668 11 1 0 4.478503 0.150790 4.561921 12 1 0 4.694725 -0.012548 2.100404 13 1 0 2.690201 -0.078359 0.681129 14 8 0 -1.049469 -0.053649 2.145866 15 6 0 0.176444 1.387760 -0.566321 16 6 0 -0.595784 2.464017 -0.119990 17 6 0 -0.404239 3.736291 -0.645948 18 6 0 0.562585 3.951187 -1.625519 19 6 0 1.332304 2.883362 -2.073711 20 6 0 1.142003 1.607365 -1.547391 21 1 0 1.741235 0.780752 -1.902831 22 1 0 2.085154 3.039178 -2.837479 23 1 0 0.712237 4.942686 -2.035746 24 1 0 -1.012184 4.560138 -0.291422 25 1 0 -1.354049 2.307453 0.638391 26 8 0 0.797338 -0.937365 -0.628218 27 1 0 0.480972 -1.827402 -0.431972 28 1 0 -1.103785 -0.284736 -0.201049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553315 0.000000 3 C 2.694060 1.498383 0.000000 4 C 3.170771 2.571912 1.402613 0.000000 5 C 4.561130 3.830994 2.423470 1.391249 0.000000 6 C 5.374835 4.299666 2.804131 2.414707 1.390792 7 C 5.115123 3.763310 2.427740 2.787660 2.408580 8 C 3.928331 2.469399 1.403716 2.412433 2.776103 9 H 4.175143 2.622654 2.144361 3.388586 3.857931 10 H 6.049966 4.612443 3.406809 3.870891 3.391591 11 H 6.438760 5.382979 3.887728 3.396115 2.149894 12 H 5.202536 4.711185 3.401764 2.143828 1.083211 13 H 2.839874 2.815921 2.155562 1.077648 2.138972 14 O 2.357320 1.221116 2.359169 3.650943 4.781017 15 C 1.521034 2.522078 3.379946 3.616592 4.909539 16 C 2.524459 3.014961 3.927321 4.435383 5.626234 17 C 3.808603 4.328552 5.035435 5.351204 6.398790 18 C 4.321175 5.076250 5.604028 5.577502 6.541436 19 C 3.820251 4.798534 5.234609 4.951421 5.937044 20 C 2.540634 3.656712 4.178243 3.941955 5.093186 21 H 2.741418 3.935984 4.313455 3.829546 4.933316 22 H 4.684826 5.710856 6.018795 5.527585 6.387492 23 H 5.404549 6.122551 6.583646 6.503175 7.363957 24 H 4.667713 4.996302 5.707748 6.156371 7.138683 25 H 2.718492 2.808963 3.874217 4.696068 5.877246 26 O 1.422064 2.513321 3.152432 3.115512 4.424967 27 H 1.955665 2.760909 3.431798 3.534543 4.777885 28 H 1.094529 2.106128 3.502830 4.177945 5.559319 6 7 8 9 10 6 C 0.000000 7 C 1.393713 0.000000 8 C 2.406742 1.386081 0.000000 9 H 3.390288 2.146467 1.081869 0.000000 10 H 2.151981 1.083243 2.143140 2.473351 0.000000 11 H 1.083598 2.151997 3.388946 4.286798 2.480611 12 H 2.147968 3.391175 3.859312 4.941134 4.288046 13 H 3.386386 3.865245 3.394584 4.284972 4.948481 14 O 4.979175 4.134543 2.749199 2.392082 4.767902 15 C 5.794068 5.654170 4.581307 4.883528 6.593349 16 C 6.285355 5.942223 4.835514 4.922089 6.747836 17 C 7.075658 6.842753 5.881447 6.013841 7.617334 18 C 7.403647 7.425261 6.598632 6.919060 8.282811 19 C 6.992251 7.197294 6.414598 6.891312 8.158005 20 C 6.189858 6.346098 5.470475 5.961676 7.351719 21 H 6.163551 6.478469 5.687209 6.287392 7.533683 22 H 7.530512 7.899009 7.227423 7.792766 8.883570 23 H 8.200100 8.264803 7.515171 7.834493 9.085143 24 H 7.668390 7.315686 6.367524 6.366526 7.981817 25 H 6.335726 5.758659 4.551716 4.405522 6.451712 26 O 5.458204 5.485827 4.497803 4.957745 6.496774 27 H 5.708117 5.652946 4.649428 5.024805 6.612008 28 H 6.273629 5.854890 4.566093 4.584006 6.707629 11 12 13 14 15 11 H 0.000000 12 H 2.476388 0.000000 13 H 4.279145 2.456988 0.000000 14 O 6.036357 5.744521 4.016366 0.000000 15 C 6.807106 5.430207 3.166167 3.307035 0.000000 16 C 7.281463 6.249241 4.231213 3.417392 1.397811 17 C 7.988673 6.898962 5.088049 4.751230 2.420564 18 C 8.249961 6.831418 5.107310 5.732431 2.800386 19 C 7.835633 6.092242 4.266711 5.666014 2.417657 20 C 7.111789 5.343441 3.194509 4.604526 1.393926 21 H 7.048583 5.037690 2.883654 4.987605 2.145528 22 H 8.295905 6.364399 4.739802 6.650201 3.395367 23 H 8.981996 7.584345 6.041908 6.749285 3.883785 24 H 8.552482 7.694095 6.014080 5.218121 3.398881 25 H 7.352820 6.641352 4.695731 2.817810 2.153968 26 O 6.455432 4.846678 2.456667 3.447781 2.407394 27 H 6.695706 5.240452 3.029660 3.483347 3.232345 28 H 7.351022 6.244477 3.900662 2.358890 2.137674 16 17 18 19 20 16 C 0.000000 17 C 1.389965 0.000000 18 C 2.412491 1.393014 0.000000 19 C 2.776761 2.404491 1.390537 0.000000 20 C 2.406497 2.781328 2.415643 1.393340 0.000000 21 H 3.387265 3.862386 3.393785 2.148813 1.081067 22 H 3.860439 3.389079 2.149145 1.083699 2.145682 23 H 3.394826 2.152545 1.083399 2.150986 3.398170 24 H 2.143946 1.083518 2.151868 3.388917 3.864822 25 H 1.083799 2.143185 3.391259 3.860526 3.390876 26 O 3.710591 4.825677 4.994763 4.119903 2.727513 27 H 4.435427 5.637736 5.901127 5.060768 3.671341 28 H 2.796475 4.105600 4.769585 4.413416 3.230518 21 22 23 24 25 21 H 0.000000 22 H 2.468266 0.000000 23 H 4.289313 2.480126 0.000000 24 H 4.945879 4.288267 2.482466 0.000000 25 H 4.285955 4.944210 4.285441 2.460897 0.000000 26 O 2.338270 4.727811 6.046766 5.797443 4.094094 27 H 3.248716 5.660695 6.961298 6.561245 4.648657 28 H 3.482164 5.307400 5.830094 4.846582 2.736190 26 27 28 26 O 0.000000 27 H 0.964762 0.000000 28 H 2.054913 2.223646 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700534 1.264676 0.930969 2 6 0 0.571936 1.379394 0.047540 3 6 0 1.641264 0.331942 -0.019794 4 6 0 1.645504 -0.858159 0.722477 5 6 0 2.681001 -1.775265 0.573360 6 6 0 3.719144 -1.527215 -0.318287 7 6 0 3.722608 -0.351249 -1.066302 8 6 0 2.696229 0.567956 -0.915206 9 1 0 2.691248 1.481973 -1.493987 10 1 0 4.525732 -0.154515 -1.766090 11 1 0 4.521295 -2.246610 -0.433217 12 1 0 2.674025 -2.688578 1.155731 13 1 0 0.850446 -1.063371 1.420399 14 8 0 0.719632 2.441043 -0.537447 15 6 0 -1.726859 0.364050 0.260839 16 6 0 -2.136997 0.636019 -1.047480 17 6 0 -3.090972 -0.161741 -1.668376 18 6 0 -3.648468 -1.243425 -0.990404 19 6 0 -3.244656 -1.517111 0.311758 20 6 0 -2.288213 -0.718774 0.935675 21 1 0 -1.981330 -0.934754 1.949519 22 1 0 -3.674197 -2.354470 0.849091 23 1 0 -4.392058 -1.865510 -1.473971 24 1 0 -3.400357 0.063079 -2.682155 25 1 0 -1.713377 1.477816 -1.582777 26 8 0 -0.474539 0.825333 2.264450 27 1 0 -0.010450 1.523085 2.742498 28 1 0 -1.097628 2.284264 0.958330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9006694 0.3385801 0.3198758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.3039754503 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996129 0.087160 0.010738 0.003762 Ang= 10.09 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.987732 -0.155083 -0.018298 -0.000093 Ang= -17.97 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14191875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 280 244. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1212 1160. Error on total polarization charges = 0.01771 SCF Done: E(RB3LYP) = -691.366936559 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122499 0.005066578 -0.002288501 2 6 0.000684253 -0.018880862 -0.000240517 3 6 -0.000001707 0.005273490 0.000425701 4 6 -0.003105461 0.000696480 -0.000078992 5 6 0.000120101 -0.000176318 -0.001147036 6 6 -0.000195103 0.000100523 -0.000038206 7 6 -0.000116733 -0.000501624 0.000013340 8 6 -0.000019991 0.000123687 0.000302947 9 1 0.000084780 -0.000052711 -0.000084973 10 1 -0.000063284 -0.000027058 -0.000017527 11 1 -0.000012853 -0.000005629 -0.000176135 12 1 -0.000081899 -0.000073532 -0.000110220 13 1 -0.000197639 -0.000134983 -0.002201505 14 8 -0.000616009 0.006349235 0.000835923 15 6 0.000863842 -0.000488870 -0.001359168 16 6 0.000023794 -0.000137343 -0.000153409 17 6 0.000009198 0.000093981 0.000133621 18 6 -0.000037292 0.000029736 0.000029536 19 6 0.000212350 -0.000009232 0.000030060 20 6 0.000224987 0.000706617 0.000148954 21 1 -0.000105810 -0.000039716 -0.000125929 22 1 -0.000002215 0.000057533 -0.000015029 23 1 -0.000042314 -0.000002400 -0.000020415 24 1 0.000004356 0.000003474 -0.000009979 25 1 -0.000205296 0.000033182 0.000012915 26 8 0.002332950 0.000633964 0.004418011 27 1 0.000065931 0.000077460 0.000311533 28 1 0.000054563 0.001284340 0.001405001 ------------------------------------------------------------------- Cartesian Forces: Max 0.018880862 RMS 0.002456568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012393959 RMS 0.001999345 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -1.50D-04 DEPred=-9.22D-04 R= 1.63D-01 Trust test= 1.63D-01 RLast= 4.07D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00462 0.00829 0.01415 0.01461 Eigenvalues --- 0.01703 0.02055 0.02143 0.02145 0.02161 Eigenvalues --- 0.02170 0.02172 0.02180 0.02185 0.02187 Eigenvalues --- 0.02192 0.02198 0.02201 0.02202 0.02207 Eigenvalues --- 0.02207 0.02222 0.03202 0.05474 0.06592 Eigenvalues --- 0.07919 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.19028 0.20787 0.21994 Eigenvalues --- 0.22000 0.22000 0.22019 0.23478 0.23507 Eigenvalues --- 0.24811 0.24990 0.25058 0.27773 0.30082 Eigenvalues --- 0.32805 0.34274 0.35549 0.35552 0.35574 Eigenvalues --- 0.35575 0.35588 0.35612 0.35621 0.35701 Eigenvalues --- 0.35788 0.35840 0.40711 0.42263 0.42313 Eigenvalues --- 0.42367 0.42496 0.45570 0.46108 0.46351 Eigenvalues --- 0.46691 0.46908 0.46946 0.47156 0.47214 Eigenvalues --- 0.48322 0.54510 0.95063 RFO step: Lambda=-1.42610043D-03 EMin= 3.01600246D-03 Quartic linear search produced a step of -0.50539. Iteration 1 RMS(Cart)= 0.10571691 RMS(Int)= 0.00167198 Iteration 2 RMS(Cart)= 0.00511130 RMS(Int)= 0.00041353 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00041351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93534 -0.00287 -0.00541 -0.00169 -0.00711 2.92823 R2 2.87434 0.00089 0.00174 0.00003 0.00177 2.87611 R3 2.68731 -0.00111 -0.00084 0.00006 -0.00078 2.68653 R4 2.06836 -0.00065 0.00004 -0.00041 -0.00037 2.06799 R5 2.83153 -0.00465 -0.00756 -0.00162 -0.00919 2.82235 R6 2.30757 0.00049 -0.00046 0.00034 -0.00012 2.30746 R7 2.65056 -0.00259 -0.00219 -0.00129 -0.00348 2.64708 R8 2.65264 -0.00062 -0.00182 0.00009 -0.00174 2.65090 R9 2.62908 -0.00112 -0.00121 -0.00049 -0.00171 2.62737 R10 2.03646 0.00217 0.00164 0.00154 0.00318 2.03964 R11 2.62822 0.00063 0.00100 0.00014 0.00114 2.62936 R12 2.04697 -0.00003 -0.00009 0.00000 -0.00009 2.04688 R13 2.63374 0.00094 0.00048 0.00053 0.00101 2.63475 R14 2.04770 -0.00011 -0.00010 -0.00007 -0.00017 2.04753 R15 2.61931 -0.00004 0.00045 -0.00004 0.00042 2.61973 R16 2.04703 -0.00001 -0.00005 0.00001 -0.00005 2.04699 R17 2.04444 -0.00011 0.00028 -0.00025 0.00002 2.04446 R18 2.64148 0.00012 -0.00007 0.00003 -0.00003 2.64145 R19 2.63414 0.00032 0.00034 0.00005 0.00038 2.63452 R20 2.62665 0.00001 0.00004 -0.00002 0.00002 2.62667 R21 2.04808 0.00015 -0.00011 0.00012 0.00000 2.04808 R22 2.63242 -0.00006 -0.00009 -0.00002 -0.00010 2.63231 R23 2.04755 -0.00000 -0.00001 -0.00000 -0.00001 2.04754 R24 2.62773 0.00004 0.00003 0.00002 0.00005 2.62778 R25 2.04733 0.00000 -0.00001 0.00000 -0.00001 2.04731 R26 2.63303 0.00012 -0.00004 0.00004 -0.00000 2.63303 R27 2.04789 0.00002 -0.00001 0.00001 0.00000 2.04790 R28 2.04292 0.00001 0.00020 -0.00004 0.00017 2.04309 R29 1.82314 -0.00003 -0.00020 -0.00005 -0.00025 1.82289 A1 1.92401 0.00331 0.00927 -0.00112 0.00810 1.93211 A2 2.01080 -0.00647 -0.01795 -0.00691 -0.02487 1.98593 A3 1.81587 0.00038 0.00159 0.00137 0.00298 1.81885 A4 1.91498 0.00121 0.00096 -0.00116 -0.00027 1.91471 A5 1.89419 -0.00094 -0.00299 0.00234 -0.00066 1.89354 A6 1.89865 0.00267 0.00979 0.00631 0.01612 1.91477 A7 2.16344 -0.01239 -0.02091 -0.00605 -0.02980 2.13363 A8 2.02167 0.00698 0.01375 0.00715 0.01806 2.03973 A9 2.09430 0.00573 0.00908 0.00760 0.01383 2.10813 A10 2.17915 -0.00919 -0.01601 -0.00721 -0.02322 2.15593 A11 2.03474 0.00664 0.01142 0.00569 0.01711 2.05185 A12 2.06913 0.00256 0.00452 0.00158 0.00611 2.07524 A13 2.10000 -0.00026 -0.00083 -0.00013 -0.00094 2.09907 A14 2.09679 -0.00030 0.00153 -0.00090 0.00063 2.09743 A15 2.08634 0.00056 -0.00068 0.00101 0.00034 2.08668 A16 2.10217 -0.00079 -0.00206 -0.00058 -0.00263 2.09954 A17 2.08677 0.00025 0.00134 -0.00004 0.00129 2.08807 A18 2.09424 0.00054 0.00072 0.00062 0.00133 2.09558 A19 2.09028 0.00052 0.00189 0.00042 0.00233 2.09260 A20 2.09689 -0.00040 -0.00118 -0.00044 -0.00163 2.09526 A21 2.09602 -0.00012 -0.00071 0.00002 -0.00070 2.09532 A22 2.09349 -0.00023 -0.00028 0.00015 -0.00012 2.09336 A23 2.09648 0.00018 -0.00006 0.00009 0.00003 2.09651 A24 2.09322 0.00005 0.00034 -0.00024 0.00009 2.09332 A25 2.11128 -0.00180 -0.00329 -0.00145 -0.00473 2.10655 A26 2.07128 0.00085 0.00140 0.00075 0.00215 2.07343 A27 2.10061 0.00095 0.00189 0.00070 0.00260 2.10320 A28 2.08880 -0.00093 -0.00046 -0.00049 -0.00095 2.08785 A29 2.11578 0.00127 0.00073 0.00068 0.00141 2.11719 A30 2.07843 -0.00033 -0.00034 -0.00015 -0.00049 2.07794 A31 2.10344 0.00022 0.00013 0.00015 0.00028 2.10372 A32 2.09292 -0.00003 -0.00021 0.00011 -0.00010 2.09282 A33 2.08681 -0.00019 0.00009 -0.00026 -0.00017 2.08664 A34 2.09779 0.00001 0.00014 -0.00006 0.00007 2.09786 A35 2.08844 0.00001 -0.00010 0.00006 -0.00005 2.08839 A36 2.09695 -0.00001 -0.00004 0.00001 -0.00003 2.09692 A37 2.08561 -0.00001 -0.00013 0.00002 -0.00011 2.08551 A38 2.09823 -0.00002 0.00007 -0.00004 0.00003 2.09826 A39 2.09934 0.00002 0.00006 0.00002 0.00008 2.09942 A40 2.10122 -0.00001 -0.00001 -0.00002 -0.00003 2.10119 A41 2.09589 -0.00006 0.00002 -0.00006 -0.00004 2.09585 A42 2.08608 0.00007 -0.00001 0.00008 0.00008 2.08615 A43 2.09988 0.00013 0.00020 0.00007 0.00027 2.10015 A44 2.08852 -0.00006 0.00007 -0.00011 -0.00004 2.08847 A45 2.09478 -0.00007 -0.00027 0.00004 -0.00023 2.09455 A46 1.89404 -0.00027 0.00050 -0.00066 -0.00016 1.89388 D1 -1.38288 0.00237 -0.02374 0.14488 0.12108 -1.26180 D2 1.85231 -0.00191 -0.07151 0.03687 -0.03464 1.81767 D3 0.79571 0.00173 -0.02879 0.13702 0.10823 0.90394 D4 -2.25229 -0.00256 -0.07656 0.02901 -0.04749 -2.29977 D5 2.87243 0.00174 -0.02546 0.14195 0.11646 2.98888 D6 -0.17557 -0.00255 -0.07323 0.03394 -0.03926 -0.21483 D7 -0.94481 -0.00234 0.01094 -0.01075 0.00018 -0.94463 D8 2.21724 -0.00249 0.01425 -0.01263 0.00161 2.21884 D9 3.10595 0.00270 0.02671 -0.00008 0.02664 3.13259 D10 -0.01519 0.00256 0.03002 -0.00197 0.02806 0.01287 D11 1.03346 -0.00067 0.01607 -0.00843 0.00764 1.04110 D12 -2.08768 -0.00082 0.01938 -0.01031 0.00907 -2.07861 D13 1.21235 -0.00087 -0.00813 0.00293 -0.00523 1.20712 D14 -2.88755 -0.00039 -0.00857 -0.00485 -0.01340 -2.90095 D15 -0.81781 0.00076 -0.00574 0.00105 -0.00467 -0.82248 D16 -0.02793 -0.00181 -0.08672 -0.03571 -0.12240 -0.15033 D17 3.09363 -0.00157 -0.09011 -0.03170 -0.12180 2.97183 D18 3.01638 0.00265 -0.03707 0.07648 0.03939 3.05578 D19 -0.14524 0.00289 -0.04046 0.08050 0.03999 -0.10525 D20 3.12748 0.00039 -0.01106 0.00462 -0.00648 3.12100 D21 -0.02506 0.00026 -0.00350 0.00268 -0.00086 -0.02592 D22 0.00628 0.00011 -0.00770 0.00050 -0.00720 -0.00092 D23 3.13693 -0.00003 -0.00014 -0.00144 -0.00158 3.13535 D24 -3.12326 -0.00028 0.00193 -0.00290 -0.00103 -3.12429 D25 0.01112 -0.00006 0.00717 -0.00302 0.00410 0.01522 D26 -0.00038 -0.00020 -0.00157 0.00074 -0.00082 -0.00120 D27 3.13399 0.00002 0.00366 0.00062 0.00431 3.13830 D28 -0.00673 0.00001 0.01064 -0.00141 0.00923 0.00250 D29 3.13727 -0.00008 0.00751 -0.00156 0.00596 -3.13995 D30 -3.13744 0.00015 0.00314 0.00053 0.00364 -3.13380 D31 0.00656 0.00006 0.00000 0.00038 0.00038 0.00693 D32 0.00118 -0.00001 -0.00424 0.00109 -0.00314 -0.00196 D33 -3.13764 -0.00005 -0.00617 0.00073 -0.00543 3.14011 D34 3.14035 0.00007 -0.00109 0.00124 0.00014 3.14050 D35 0.00153 0.00003 -0.00302 0.00088 -0.00215 -0.00061 D36 0.00472 -0.00008 -0.00503 0.00015 -0.00487 -0.00015 D37 -3.13623 -0.00002 -0.00430 0.00031 -0.00399 -3.14022 D38 -3.13965 -0.00004 -0.00310 0.00051 -0.00258 3.14095 D39 0.00259 0.00002 -0.00237 0.00068 -0.00170 0.00089 D40 -0.00511 0.00019 0.00793 -0.00106 0.00685 0.00174 D41 -3.13937 -0.00003 0.00260 -0.00094 0.00164 -3.13773 D42 3.13584 0.00014 0.00720 -0.00123 0.00597 -3.14137 D43 0.00158 -0.00009 0.00188 -0.00111 0.00076 0.00234 D44 -3.12200 -0.00020 0.00075 -0.00150 -0.00074 -3.12274 D45 0.01414 -0.00019 0.00178 -0.00171 0.00007 0.01421 D46 -0.00042 -0.00003 -0.00247 0.00035 -0.00211 -0.00253 D47 3.13572 -0.00003 -0.00144 0.00014 -0.00130 3.13442 D48 3.12135 0.00019 -0.00097 0.00162 0.00066 3.12201 D49 -0.01520 0.00019 -0.00018 0.00154 0.00136 -0.01384 D50 0.00009 0.00005 0.00233 -0.00025 0.00208 0.00217 D51 -3.13646 0.00005 0.00311 -0.00033 0.00278 -3.13368 D52 -0.00043 0.00001 0.00103 -0.00019 0.00084 0.00042 D53 3.13920 0.00000 0.00095 -0.00022 0.00073 3.13992 D54 -3.13658 0.00000 0.00001 0.00002 0.00003 -3.13655 D55 0.00304 -0.00001 -0.00008 -0.00001 -0.00009 0.00295 D56 0.00158 -0.00000 0.00056 -0.00008 0.00048 0.00207 D57 -3.14158 -0.00002 -0.00011 -0.00012 -0.00023 3.14137 D58 -3.13803 0.00001 0.00065 -0.00005 0.00060 -3.13743 D59 0.00200 -0.00001 -0.00002 -0.00009 -0.00012 0.00188 D60 -0.00191 0.00001 -0.00070 0.00019 -0.00051 -0.00242 D61 3.13850 -0.00002 -0.00108 0.00007 -0.00101 3.13749 D62 3.14125 0.00003 -0.00002 0.00023 0.00020 3.14146 D63 -0.00152 0.00000 -0.00041 0.00011 -0.00030 -0.00181 D64 0.00108 -0.00004 -0.00076 -0.00002 -0.00078 0.00029 D65 3.13761 -0.00004 -0.00155 0.00006 -0.00149 3.13612 D66 -3.13934 -0.00001 -0.00038 0.00009 -0.00029 -3.13963 D67 -0.00281 -0.00001 -0.00116 0.00017 -0.00099 -0.00380 Item Value Threshold Converged? Maximum Force 0.012394 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.389091 0.001800 NO RMS Displacement 0.108524 0.001200 NO Predicted change in Energy=-1.466030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093207 -0.058653 -0.013264 2 6 0 -0.041706 -0.091426 1.535089 3 6 0 1.241692 0.010666 2.292105 4 6 0 2.503422 -0.031851 1.685149 5 6 0 3.655303 0.094052 2.453510 6 6 0 3.564825 0.260344 3.831967 7 6 0 2.313882 0.303385 4.446148 8 6 0 1.163487 0.180642 3.682368 9 1 0 0.188072 0.216334 4.149013 10 1 0 2.239193 0.433978 5.518868 11 1 0 4.465119 0.356688 4.427095 12 1 0 4.625685 0.061247 1.973378 13 1 0 2.587633 -0.167608 0.617706 14 8 0 -1.111467 -0.138163 2.121943 15 6 0 0.192997 1.343441 -0.531547 16 6 0 -0.562440 2.421459 -0.061423 17 6 0 -0.332136 3.706537 -0.538463 18 6 0 0.656688 3.932798 -1.493119 19 6 0 1.408977 2.863272 -1.966232 20 6 0 1.179787 1.574479 -1.488867 21 1 0 1.764879 0.746640 -1.864699 22 1 0 2.178115 3.027783 -2.711730 23 1 0 0.836366 4.934250 -1.865342 24 1 0 -0.927187 4.531571 -0.165323 25 1 0 -1.337614 2.256568 0.677859 26 8 0 0.783910 -0.988194 -0.635929 27 1 0 0.454130 -1.879289 -0.469469 28 1 0 -1.130383 -0.312323 -0.253016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549555 0.000000 3 C 2.664861 1.493522 0.000000 4 C 3.102871 2.550244 1.400773 0.000000 5 C 4.489947 3.813893 2.420439 1.390346 0.000000 6 C 5.316837 4.290275 2.798296 2.412630 1.391396 7 C 5.080502 3.765493 2.423876 2.787728 2.411190 8 C 3.910785 2.477362 1.402797 2.414429 2.779701 9 H 4.180823 2.641991 2.144883 3.390143 3.861525 10 H 6.023891 4.620503 3.403851 3.870945 3.393720 11 H 6.377118 5.373637 3.881803 3.393742 2.149376 12 H 5.121432 4.690410 3.399346 2.143769 1.083164 13 H 2.756248 2.785825 2.155679 1.079331 2.139757 14 O 2.366914 1.221054 2.363993 3.642735 4.783928 15 C 1.521972 2.526838 3.293792 3.484715 4.739104 16 C 2.524570 3.022351 3.821768 4.297529 5.434249 17 C 3.809145 4.336876 4.914114 5.192340 6.156430 18 C 4.322499 5.084504 5.482087 5.406502 6.269254 19 C 3.822079 4.805618 5.128234 4.786662 5.678792 20 C 2.542645 3.662184 4.092077 3.795614 4.884893 21 H 2.743865 3.940134 4.253751 3.708492 4.758834 22 H 4.686866 5.717739 5.917622 5.366538 6.121158 23 H 5.405865 6.131179 6.456805 6.328287 7.072934 24 H 4.667847 5.004755 5.584046 6.001512 6.895584 25 H 2.717802 2.815546 3.781890 4.583127 5.723516 26 O 1.421652 2.489810 3.127406 3.042814 4.354399 27 H 1.955100 2.731402 3.437801 3.500714 4.762918 28 H 1.094332 2.105073 3.494095 4.127916 5.513005 6 7 8 9 10 6 C 0.000000 7 C 1.394249 0.000000 8 C 2.407313 1.386302 0.000000 9 H 3.391890 2.148240 1.081880 0.000000 10 H 2.152460 1.083218 2.143375 2.476080 0.000000 11 H 1.083507 2.151982 3.389157 4.288375 2.480461 12 H 2.149283 3.393767 3.862864 4.944679 4.290078 13 H 3.386668 3.867007 3.397297 4.286658 4.950223 14 O 4.995067 4.162921 2.777045 2.433821 4.805556 15 C 5.619839 5.509748 4.477838 4.814358 6.451478 16 C 6.071509 5.751318 4.692127 4.811820 6.552776 17 C 6.794352 6.590084 5.699495 5.867246 7.349329 18 C 7.092301 7.154986 6.412581 6.772397 7.994625 19 C 6.711336 6.963511 6.258071 6.774446 7.913119 20 C 5.977176 6.174646 5.355812 5.883345 7.178540 21 H 5.994021 6.350170 5.608206 6.239573 7.405389 22 H 7.238899 7.660026 7.072495 7.676869 8.629850 23 H 7.858067 7.966358 7.313062 7.671472 8.760532 24 H 7.375628 7.046116 6.173024 6.203110 7.689360 25 H 6.161755 5.598960 4.426291 4.305716 6.288939 26 O 5.408737 5.462280 4.489761 4.970069 6.482434 27 H 5.723356 5.690873 4.688737 5.078661 6.663170 28 H 6.249801 5.858686 4.581714 4.625545 6.725002 11 12 13 14 15 11 H 0.000000 12 H 2.476649 0.000000 13 H 4.279168 2.458430 0.000000 14 O 6.054495 5.742539 3.993362 0.000000 15 C 6.619127 5.250467 3.055869 3.307233 0.000000 16 C 7.048859 6.052079 4.133696 3.408839 1.397793 17 C 7.674107 6.646614 4.987062 4.739920 2.420752 18 C 7.895672 6.538994 4.999746 5.724314 2.800786 19 C 7.516488 5.806814 4.153577 5.663429 2.418019 20 C 6.875684 5.113827 3.074825 4.606619 1.394129 21 H 6.857844 4.835784 2.770398 4.994953 2.145758 22 H 7.957887 6.061450 4.632858 6.648982 3.395718 23 H 8.585842 7.269172 5.938132 6.739574 3.884178 24 H 8.221734 7.442595 5.920251 5.203072 3.398986 25 H 7.165056 6.485271 4.613872 2.805576 2.153888 26 O 6.402673 4.761202 2.344863 3.452662 2.407612 27 H 6.712969 5.209132 2.943406 3.492569 3.233888 28 H 7.325343 6.182937 3.821354 2.381412 2.137865 16 17 18 19 20 16 C 0.000000 17 C 1.389976 0.000000 18 C 2.412504 1.392959 0.000000 19 C 2.776685 2.404391 1.390561 0.000000 20 C 2.406310 2.781161 2.415641 1.393339 0.000000 21 H 3.387217 3.862301 3.393783 2.148745 1.081156 22 H 3.860363 3.388976 2.149141 1.083700 2.145727 23 H 3.394834 2.152506 1.083392 2.151049 3.398195 24 H 2.143923 1.083512 2.151797 3.388828 3.864648 25 H 1.083799 2.143090 3.391185 3.860449 3.390761 26 O 3.710587 4.826548 4.996712 4.122403 2.729746 27 H 4.438057 5.641315 5.905019 5.063982 3.673454 28 H 2.798720 4.107301 4.769962 4.412240 3.228659 21 22 23 24 25 21 H 0.000000 22 H 2.468165 0.000000 23 H 4.289314 2.480177 0.000000 24 H 4.945786 4.288178 2.482404 0.000000 25 H 4.286018 4.944132 4.285328 2.460699 0.000000 26 O 2.341329 4.730838 6.048929 5.798028 4.093335 27 H 3.249651 5.663852 6.965549 6.565033 4.651024 28 H 3.478716 5.305445 5.830456 4.848947 2.740196 26 27 28 26 O 0.000000 27 H 0.964631 0.000000 28 H 2.065900 2.238955 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693533 1.426651 0.780009 2 6 0 0.603319 1.471494 -0.066919 3 6 0 1.610580 0.369061 -0.040997 4 6 0 1.564424 -0.699978 0.862989 5 6 0 2.525068 -1.703728 0.810931 6 6 0 3.542019 -1.653491 -0.137367 7 6 0 3.597501 -0.593500 -1.041397 8 6 0 2.639629 0.407514 -0.993584 9 1 0 2.671889 1.232334 -1.692938 10 1 0 4.386887 -0.551432 -1.781979 11 1 0 4.289388 -2.437152 -0.173488 12 1 0 2.478738 -2.526466 1.513924 13 1 0 0.784997 -0.747072 1.608127 14 8 0 0.740054 2.425507 -0.816676 15 6 0 -1.673347 0.410894 0.210272 16 6 0 -2.049647 0.492271 -1.133454 17 6 0 -2.960228 -0.411806 -1.667795 18 6 0 -3.508533 -1.410484 -0.866333 19 6 0 -3.139705 -1.493889 0.471827 20 6 0 -2.226747 -0.588747 1.009059 21 1 0 -1.948174 -0.656109 2.051536 22 1 0 -3.563234 -2.264677 1.105003 23 1 0 -4.218454 -2.115217 -1.282386 24 1 0 -3.243080 -0.334667 -2.710888 25 1 0 -1.633071 1.268069 -1.765294 26 8 0 -0.469611 1.156189 2.157617 27 1 0 -0.030249 1.919024 2.552025 28 1 0 -1.123981 2.426220 0.665382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8586016 0.3589387 0.3347069 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.3026452749 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997829 0.065691 0.002957 0.003546 Ang= 7.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1724 189. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1332 1225. Error on total polarization charges = 0.01757 SCF Done: E(RB3LYP) = -691.368360871 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058929 0.000328223 -0.000143943 2 6 -0.000332185 0.002148567 0.000334348 3 6 -0.000233771 -0.000436922 -0.000016039 4 6 -0.000210570 0.000929113 -0.000570461 5 6 0.000076721 -0.000100224 -0.000004449 6 6 0.000024443 -0.000107936 -0.000063297 7 6 -0.000084886 0.000008034 -0.000073116 8 6 0.000074999 -0.000925300 0.000028084 9 1 -0.000063481 0.000011148 -0.000033133 10 1 0.000006408 0.000141443 -0.000006349 11 1 -0.000007427 0.000031311 0.000007161 12 1 0.000021553 -0.000093829 0.000029661 13 1 -0.000264093 -0.000324611 -0.000132386 14 8 0.000307313 -0.000675692 0.000083110 15 6 0.000212210 -0.000279462 -0.000264039 16 6 0.000003009 -0.000242000 -0.000211079 17 6 -0.000053951 0.000097572 0.000097543 18 6 -0.000042103 -0.000014825 0.000052592 19 6 0.000030679 -0.000084022 0.000002480 20 6 0.000065366 0.000249730 0.000150471 21 1 -0.000026821 0.000046168 -0.000055240 22 1 -0.000003600 0.000008870 -0.000001889 23 1 -0.000004495 -0.000005649 0.000001038 24 1 0.000015838 0.000000086 -0.000007426 25 1 -0.000154144 0.000013277 0.000062261 26 8 0.000473022 -0.000774961 0.000685065 27 1 0.000033250 -0.000150522 0.000020826 28 1 0.000077786 0.000202415 0.000028208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148567 RMS 0.000344403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412517 RMS 0.000414881 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.42D-03 DEPred=-1.47D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.5227D-01 8.6792D-01 Trust test= 9.72D-01 RLast= 2.89D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00478 0.00822 0.01417 0.01461 Eigenvalues --- 0.01705 0.02063 0.02135 0.02146 0.02164 Eigenvalues --- 0.02170 0.02172 0.02180 0.02185 0.02187 Eigenvalues --- 0.02192 0.02198 0.02201 0.02201 0.02207 Eigenvalues --- 0.02207 0.02221 0.03809 0.05684 0.06582 Eigenvalues --- 0.07925 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.19069 0.20613 0.21993 Eigenvalues --- 0.22000 0.22002 0.22018 0.23478 0.23512 Eigenvalues --- 0.24896 0.24992 0.25117 0.27773 0.30091 Eigenvalues --- 0.32909 0.34272 0.35547 0.35552 0.35574 Eigenvalues --- 0.35575 0.35588 0.35612 0.35620 0.35706 Eigenvalues --- 0.35785 0.35840 0.40616 0.42272 0.42364 Eigenvalues --- 0.42385 0.42498 0.45463 0.46114 0.46351 Eigenvalues --- 0.46693 0.46877 0.46947 0.47066 0.47196 Eigenvalues --- 0.48185 0.54511 0.95138 RFO step: Lambda=-2.97697645D-04 EMin= 3.44826205D-03 Quartic linear search produced a step of -0.06356. Iteration 1 RMS(Cart)= 0.06315885 RMS(Int)= 0.00112253 Iteration 2 RMS(Cart)= 0.00193571 RMS(Int)= 0.00001182 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92823 -0.00045 0.00045 -0.00127 -0.00082 2.92742 R2 2.87611 -0.00013 -0.00011 -0.00038 -0.00049 2.87562 R3 2.68653 0.00061 0.00005 0.00121 0.00126 2.68780 R4 2.06799 -0.00013 0.00002 -0.00053 -0.00051 2.06748 R5 2.82235 -0.00105 0.00058 -0.00294 -0.00235 2.81999 R6 2.30746 -0.00020 0.00001 -0.00017 -0.00016 2.30730 R7 2.64708 -0.00021 0.00022 -0.00037 -0.00015 2.64693 R8 2.65090 -0.00031 0.00011 -0.00055 -0.00044 2.65046 R9 2.62737 -0.00000 0.00011 0.00010 0.00022 2.62759 R10 2.03964 0.00015 -0.00020 0.00035 0.00014 2.03978 R11 2.62936 0.00007 -0.00007 0.00011 0.00004 2.62939 R12 2.04688 0.00001 0.00001 0.00004 0.00004 2.04692 R13 2.63475 0.00019 -0.00006 0.00048 0.00041 2.63516 R14 2.04753 0.00000 0.00001 0.00000 0.00001 2.04755 R15 2.61973 -0.00004 -0.00003 -0.00018 -0.00021 2.61952 R16 2.04699 0.00001 0.00000 0.00003 0.00004 2.04702 R17 2.04446 0.00004 -0.00000 0.00011 0.00011 2.04457 R18 2.64145 -0.00005 0.00000 -0.00006 -0.00006 2.64139 R19 2.63452 -0.00001 -0.00002 -0.00000 -0.00003 2.63449 R20 2.62667 -0.00003 -0.00000 -0.00007 -0.00007 2.62661 R21 2.04808 0.00015 -0.00000 0.00049 0.00049 2.04857 R22 2.63231 -0.00005 0.00001 -0.00011 -0.00010 2.63221 R23 2.04754 -0.00001 0.00000 -0.00003 -0.00003 2.04751 R24 2.62778 0.00006 -0.00000 0.00014 0.00013 2.62791 R25 2.04731 -0.00001 0.00000 -0.00001 -0.00001 2.04730 R26 2.63303 -0.00003 0.00000 -0.00002 -0.00002 2.63301 R27 2.04790 -0.00000 -0.00000 0.00000 0.00000 2.04790 R28 2.04309 -0.00003 -0.00001 -0.00012 -0.00013 2.04296 R29 1.82289 0.00013 0.00002 0.00031 0.00032 1.82321 A1 1.93211 0.00033 -0.00051 0.00012 -0.00039 1.93173 A2 1.98593 -0.00149 0.00158 -0.00925 -0.00767 1.97826 A3 1.81885 0.00039 -0.00019 0.00252 0.00233 1.82118 A4 1.91471 0.00093 0.00002 0.00439 0.00440 1.91911 A5 1.89354 -0.00037 0.00004 0.00098 0.00102 1.89456 A6 1.91477 0.00020 -0.00102 0.00150 0.00047 1.91523 A7 2.13363 -0.00241 0.00189 -0.00847 -0.00651 2.12712 A8 2.03973 0.00149 -0.00115 0.00602 0.00494 2.04467 A9 2.10813 0.00098 -0.00088 0.00370 0.00289 2.11102 A10 2.15593 -0.00152 0.00148 -0.00501 -0.00355 2.15238 A11 2.05185 0.00103 -0.00109 0.00337 0.00227 2.05412 A12 2.07524 0.00049 -0.00039 0.00178 0.00139 2.07664 A13 2.09907 -0.00013 0.00006 -0.00069 -0.00065 2.09842 A14 2.09743 -0.00022 -0.00004 -0.00184 -0.00191 2.09551 A15 2.08668 0.00035 -0.00002 0.00247 0.00242 2.08910 A16 2.09954 -0.00017 0.00017 -0.00048 -0.00031 2.09923 A17 2.08807 0.00011 -0.00008 0.00033 0.00024 2.08831 A18 2.09558 0.00006 -0.00008 0.00015 0.00006 2.09564 A19 2.09260 0.00010 -0.00015 0.00049 0.00033 2.09293 A20 2.09526 -0.00003 0.00010 -0.00013 -0.00003 2.09523 A21 2.09532 -0.00006 0.00004 -0.00035 -0.00031 2.09502 A22 2.09336 0.00002 0.00001 0.00017 0.00018 2.09354 A23 2.09651 -0.00002 -0.00000 -0.00010 -0.00010 2.09640 A24 2.09332 0.00000 -0.00001 -0.00007 -0.00007 2.09324 A25 2.10655 -0.00030 0.00030 -0.00126 -0.00096 2.10559 A26 2.07343 0.00009 -0.00014 0.00025 0.00011 2.07354 A27 2.10320 0.00021 -0.00017 0.00100 0.00083 2.10404 A28 2.08785 -0.00074 0.00006 -0.00332 -0.00326 2.08459 A29 2.11719 0.00077 -0.00009 0.00357 0.00348 2.12067 A30 2.07794 -0.00003 0.00003 -0.00020 -0.00017 2.07777 A31 2.10372 0.00011 -0.00002 0.00052 0.00051 2.10422 A32 2.09282 -0.00001 0.00001 0.00007 0.00007 2.09289 A33 2.08664 -0.00010 0.00001 -0.00059 -0.00058 2.08606 A34 2.09786 -0.00009 -0.00000 -0.00044 -0.00045 2.09742 A35 2.08839 0.00005 0.00000 0.00030 0.00030 2.08869 A36 2.09692 0.00003 0.00000 0.00015 0.00015 2.09707 A37 2.08551 0.00002 0.00001 0.00013 0.00013 2.08564 A38 2.09826 -0.00002 -0.00000 -0.00010 -0.00011 2.09815 A39 2.09942 -0.00001 -0.00000 -0.00002 -0.00003 2.09939 A40 2.10119 0.00002 0.00000 0.00012 0.00012 2.10131 A41 2.09585 -0.00002 0.00000 -0.00017 -0.00017 2.09568 A42 2.08615 0.00000 -0.00000 0.00005 0.00005 2.08620 A43 2.10015 -0.00003 -0.00002 -0.00013 -0.00015 2.10000 A44 2.08847 0.00007 0.00000 0.00039 0.00039 2.08886 A45 2.09455 -0.00003 0.00001 -0.00026 -0.00024 2.09430 A46 1.89388 0.00014 0.00001 0.00076 0.00077 1.89466 D1 -1.26180 -0.00064 -0.00770 0.00724 -0.00047 -1.26227 D2 1.81767 0.00029 0.00220 0.03010 0.03230 1.84997 D3 0.90394 -0.00027 -0.00688 0.00618 -0.00070 0.90324 D4 -2.29977 0.00066 0.00302 0.02904 0.03207 -2.26770 D5 2.98888 -0.00057 -0.00740 0.00465 -0.00276 2.98613 D6 -0.21483 0.00036 0.00250 0.02751 0.03001 -0.18482 D7 -0.94463 -0.00060 -0.00001 -0.03136 -0.03137 -0.97600 D8 2.21884 -0.00061 -0.00010 -0.03416 -0.03426 2.18458 D9 3.13259 0.00040 -0.00169 -0.02272 -0.02441 3.10818 D10 0.01287 0.00039 -0.00178 -0.02552 -0.02730 -0.01443 D11 1.04110 -0.00016 -0.00049 -0.02773 -0.02822 1.01289 D12 -2.07861 -0.00018 -0.00058 -0.03053 -0.03111 -2.10972 D13 1.20712 -0.00014 0.00033 -0.00088 -0.00053 1.20659 D14 -2.90095 -0.00008 0.00085 -0.00412 -0.00328 -2.90423 D15 -0.82248 0.00015 0.00030 0.00066 0.00096 -0.82152 D16 -0.15033 0.00088 0.00778 0.07504 0.08281 -0.06752 D17 2.97183 0.00103 0.00774 0.08340 0.09112 3.06296 D18 3.05578 -0.00009 -0.00250 0.05124 0.04875 3.10453 D19 -0.10525 0.00005 -0.00254 0.05960 0.05707 -0.04818 D20 3.12100 0.00018 0.00041 0.01178 0.01218 3.13318 D21 -0.02592 -0.00006 0.00005 -0.00124 -0.00118 -0.02710 D22 -0.00092 0.00002 0.00046 0.00330 0.00375 0.00284 D23 3.13535 -0.00022 0.00010 -0.00972 -0.00960 3.12574 D24 -3.12429 -0.00001 0.00007 -0.00415 -0.00409 -3.12838 D25 0.01522 -0.00011 -0.00026 -0.00799 -0.00826 0.00696 D26 -0.00120 0.00011 0.00005 0.00373 0.00379 0.00259 D27 3.13830 0.00001 -0.00027 -0.00010 -0.00037 3.13793 D28 0.00250 -0.00011 -0.00059 -0.00718 -0.00777 -0.00526 D29 -3.13995 -0.00012 -0.00038 -0.00727 -0.00765 3.13558 D30 -3.13380 0.00013 -0.00023 0.00578 0.00556 -3.12824 D31 0.00693 0.00012 -0.00002 0.00568 0.00567 0.01260 D32 -0.00196 0.00007 0.00020 0.00402 0.00423 0.00226 D33 3.14011 0.00007 0.00035 0.00415 0.00450 -3.13857 D34 3.14050 0.00008 -0.00001 0.00412 0.00411 -3.13858 D35 -0.00061 0.00008 0.00014 0.00425 0.00439 0.00378 D36 -0.00015 0.00005 0.00031 0.00300 0.00331 0.00315 D37 -3.14022 0.00004 0.00025 0.00228 0.00254 -3.13769 D38 3.14095 0.00006 0.00016 0.00286 0.00303 -3.13920 D39 0.00089 0.00004 0.00011 0.00215 0.00226 0.00315 D40 0.00174 -0.00014 -0.00044 -0.00689 -0.00733 -0.00559 D41 -3.13773 -0.00004 -0.00010 -0.00299 -0.00309 -3.14082 D42 -3.14137 -0.00013 -0.00038 -0.00618 -0.00656 3.13525 D43 0.00234 -0.00003 -0.00005 -0.00227 -0.00232 0.00002 D44 -3.12274 -0.00006 0.00005 -0.00391 -0.00386 -3.12660 D45 0.01421 -0.00005 -0.00000 -0.00379 -0.00379 0.01043 D46 -0.00253 -0.00004 0.00013 -0.00112 -0.00099 -0.00352 D47 3.13442 -0.00003 0.00008 -0.00100 -0.00092 3.13350 D48 3.12201 0.00003 -0.00004 0.00342 0.00338 3.12539 D49 -0.01384 0.00004 -0.00009 0.00355 0.00346 -0.01038 D50 0.00217 0.00003 -0.00013 0.00067 0.00053 0.00271 D51 -3.13368 0.00003 -0.00018 0.00080 0.00062 -3.13306 D52 0.00042 0.00002 -0.00005 0.00084 0.00079 0.00121 D53 3.13992 0.00001 -0.00005 0.00039 0.00035 3.14027 D54 -3.13655 0.00001 -0.00000 0.00072 0.00072 -3.13584 D55 0.00295 0.00001 0.00001 0.00027 0.00028 0.00323 D56 0.00207 0.00000 -0.00003 -0.00009 -0.00012 0.00195 D57 3.14137 -0.00001 0.00001 -0.00046 -0.00045 3.14093 D58 -3.13743 0.00001 -0.00004 0.00036 0.00032 -3.13711 D59 0.00188 -0.00000 0.00001 -0.00001 -0.00000 0.00188 D60 -0.00242 -0.00001 0.00003 -0.00037 -0.00033 -0.00276 D61 3.13749 -0.00001 0.00006 -0.00027 -0.00021 3.13729 D62 3.14146 -0.00000 -0.00001 0.00001 -0.00001 3.14145 D63 -0.00181 -0.00000 0.00002 0.00010 0.00012 -0.00169 D64 0.00029 -0.00000 0.00005 0.00007 0.00012 0.00042 D65 3.13612 -0.00001 0.00009 -0.00006 0.00004 3.13616 D66 -3.13963 -0.00000 0.00002 -0.00002 -0.00000 -3.13963 D67 -0.00380 -0.00001 0.00006 -0.00015 -0.00009 -0.00389 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.303051 0.001800 NO RMS Displacement 0.063499 0.001200 NO Predicted change in Energy=-1.633156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112521 -0.048165 0.009100 2 6 0 -0.058160 -0.059919 1.557223 3 6 0 1.231764 0.037447 2.301203 4 6 0 2.482742 0.066765 1.671807 5 6 0 3.644868 0.168780 2.428400 6 6 0 3.574012 0.248820 3.815704 7 6 0 2.333061 0.224008 4.451285 8 6 0 1.172925 0.115911 3.700335 9 1 0 0.204965 0.096471 4.183314 10 1 0 2.273961 0.289768 5.530908 11 1 0 4.481819 0.331037 4.401478 12 1 0 4.607614 0.185009 1.932267 13 1 0 2.549178 -0.007240 0.596991 14 8 0 -1.122900 -0.120930 2.151675 15 6 0 0.189034 1.343054 -0.528655 16 6 0 -0.579956 2.427762 -0.097610 17 6 0 -0.336392 3.705673 -0.587054 18 6 0 0.679338 3.917631 -1.516329 19 6 0 1.444944 2.841320 -1.951368 20 6 0 1.202633 1.559861 -1.460946 21 1 0 1.798466 0.726970 -1.807391 22 1 0 2.234928 2.994961 -2.677129 23 1 0 0.869372 4.913307 -1.898741 24 1 0 -0.942110 4.535944 -0.243948 25 1 0 -1.376645 2.273928 0.621278 26 8 0 0.756266 -1.000068 -0.592637 27 1 0 0.416578 -1.884402 -0.409849 28 1 0 -1.151757 -0.295079 -0.227535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549121 0.000000 3 C 2.658602 1.492276 0.000000 4 C 3.084346 2.546637 1.400695 0.000000 5 C 4.474154 3.810993 2.420021 1.390460 0.000000 6 C 5.307443 4.288208 2.797234 2.412532 1.391416 7 C 5.078184 3.764856 2.422914 2.787943 2.411628 8 C 3.912097 2.477784 1.402565 2.415152 2.780488 9 H 4.188768 2.643870 2.144794 3.390696 3.862368 10 H 6.024936 4.620740 3.403063 3.871173 3.394051 11 H 6.367475 5.371596 3.880749 3.393708 2.149383 12 H 5.102217 4.687226 3.399155 2.144039 1.083186 13 H 2.726157 2.779034 2.154510 1.079407 2.141396 14 O 2.369976 1.220970 2.364716 3.642274 4.784571 15 C 1.521712 2.525931 3.286334 3.425207 4.697434 16 C 2.521923 3.033035 3.840603 4.252676 5.415982 17 C 3.807469 4.342237 4.925141 5.127535 6.119886 18 C 4.322212 5.080505 5.471248 5.314663 6.197511 19 C 3.823383 4.794447 5.098187 4.680019 5.582518 20 C 2.544879 3.650017 4.058615 3.698939 4.798607 21 H 2.748153 3.922611 4.204418 3.606788 4.654321 22 H 4.689026 5.702656 5.876820 5.248713 6.003471 23 H 5.405570 6.126743 6.445531 6.232234 6.995575 24 H 4.665438 5.014733 5.607138 5.947544 6.874150 25 H 2.713833 2.839232 3.824629 4.568374 5.736979 26 O 1.422321 2.483761 3.110763 3.040816 4.340149 27 H 1.956330 2.724607 3.421671 3.522694 4.763724 28 H 1.094063 2.106328 3.490882 4.116796 5.502433 6 7 8 9 10 6 C 0.000000 7 C 1.394467 0.000000 8 C 2.407528 1.386191 0.000000 9 H 3.392466 2.148689 1.081940 0.000000 10 H 2.152611 1.083238 2.143246 2.476715 0.000000 11 H 1.083515 2.151999 3.389197 4.288834 2.480314 12 H 2.149358 3.394195 3.863667 4.945540 4.290353 13 H 3.387619 3.867268 3.397054 4.285767 4.950504 14 O 4.996668 4.165436 2.779435 2.436811 4.809007 15 C 5.615059 5.536147 4.512015 4.874103 6.494201 16 C 6.108785 5.833921 4.779291 4.937340 6.663038 17 C 6.828277 6.680780 5.791902 6.006314 7.477420 18 C 7.090126 7.210414 6.473815 6.878388 8.085034 19 C 6.671814 6.973739 6.280413 6.834184 7.948720 20 C 5.931719 6.165779 5.359542 5.915616 7.186578 21 H 5.916112 6.301570 5.576713 6.230996 7.366673 22 H 7.175745 7.648666 7.077346 7.719305 8.642423 23 H 7.856679 8.028371 7.379485 7.786831 8.862826 24 H 7.433408 7.166920 6.290265 6.373801 7.856341 25 H 6.230122 5.712533 4.542899 4.464404 6.431818 26 O 5.378930 5.424555 4.455179 4.931130 6.439323 27 H 5.689931 5.634618 4.633241 5.006574 6.593138 28 H 6.243116 5.857027 4.582709 4.631371 6.725865 11 12 13 14 15 11 H 0.000000 12 H 2.476722 0.000000 13 H 4.280613 2.461113 0.000000 14 O 6.056300 5.742868 3.989251 0.000000 15 C 6.615013 5.188551 2.942899 3.323942 0.000000 16 C 7.089401 6.005099 4.025318 3.442369 1.397761 17 C 7.712897 6.571548 4.849144 4.770966 2.421043 18 C 7.895756 6.423133 4.833947 5.745632 2.800776 19 C 7.475479 5.669311 3.978412 5.674831 2.417896 20 C 6.828695 4.999800 2.916178 4.613479 1.394114 21 H 6.775485 4.708511 2.623678 4.992746 2.145925 22 H 7.889974 5.896779 4.453295 6.655910 3.395647 23 H 8.587185 7.141980 5.767341 6.761551 3.884161 24 H 8.287354 7.380107 5.791096 5.240055 3.399278 25 H 7.237841 6.472529 4.540529 2.853392 2.154118 26 O 6.371246 4.755253 2.369696 3.440261 2.411653 27 H 6.677066 5.228073 3.014207 3.470048 3.237648 28 H 7.318262 6.169731 3.802580 2.385749 2.138194 16 17 18 19 20 16 C 0.000000 17 C 1.389941 0.000000 18 C 2.412114 1.392905 0.000000 19 C 2.776269 2.404499 1.390632 0.000000 20 C 2.406150 2.781509 2.415779 1.393330 0.000000 21 H 3.387172 3.862578 3.393742 2.148531 1.081087 22 H 3.859949 3.388983 2.149101 1.083702 2.145751 23 H 3.394490 2.152387 1.083385 2.151089 3.398284 24 H 2.144062 1.083498 2.151827 3.388962 3.864981 25 H 1.084057 2.142916 3.390898 3.860286 3.390903 26 O 3.712218 4.830935 5.004287 4.132395 2.739788 27 H 4.436815 5.643341 5.912438 5.076048 3.685869 28 H 2.785264 4.098791 4.770830 4.421703 3.241181 21 22 23 24 25 21 H 0.000000 22 H 2.467940 0.000000 23 H 4.289170 2.480057 0.000000 24 H 4.946049 4.288190 2.482380 0.000000 25 H 4.286355 4.943970 4.285022 2.460519 0.000000 26 O 2.354669 4.742553 6.056956 5.801164 4.091693 27 H 3.268332 5.679361 6.973569 6.564633 4.644413 28 H 3.499192 5.319258 5.831396 4.835598 2.714931 26 27 28 26 O 0.000000 27 H 0.964803 0.000000 28 H 2.066606 2.240282 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681336 1.410336 0.810987 2 6 0 0.607389 1.469216 -0.046624 3 6 0 1.603187 0.357792 -0.049984 4 6 0 1.495604 -0.774215 0.767899 5 6 0 2.456581 -1.777187 0.705056 6 6 0 3.528822 -1.667264 -0.174861 7 6 0 3.642717 -0.545765 -0.995718 8 6 0 2.689870 0.458929 -0.930938 9 1 0 2.768305 1.332936 -1.563832 10 1 0 4.474198 -0.458567 -1.684515 11 1 0 4.274029 -2.452361 -0.222777 12 1 0 2.367150 -2.645931 1.345819 13 1 0 0.674381 -0.863252 1.462725 14 8 0 0.763855 2.454695 -0.750270 15 6 0 -1.671068 0.413446 0.225968 16 6 0 -2.085411 0.555149 -1.101427 17 6 0 -3.002081 -0.331486 -1.654173 18 6 0 -3.519305 -1.372598 -0.886872 19 6 0 -3.113296 -1.515887 0.435429 20 6 0 -2.193743 -0.628475 0.990667 21 1 0 -1.886426 -0.742896 2.020819 22 1 0 -3.512782 -2.320145 1.042052 23 1 0 -4.234304 -2.063709 -1.316831 24 1 0 -3.314221 -0.207450 -2.684295 25 1 0 -1.693704 1.364832 -1.706537 26 8 0 -0.435134 1.104666 2.178082 27 1 0 0.014305 1.855477 2.584447 28 1 0 -1.108287 2.414228 0.727987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8641046 0.3609944 0.3330848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.9861685549 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.27D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999841 -0.017644 -0.000364 0.002639 Ang= -2.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2151 1130. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 173. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2146 1084. Error on total polarization charges = 0.01760 SCF Done: E(RB3LYP) = -691.368534582 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090520 0.001039203 -0.000034290 2 6 -0.000194100 -0.000495900 0.000220464 3 6 -0.000241996 -0.000333164 0.000299476 4 6 -0.000321729 -0.000405879 -0.000008022 5 6 0.000027718 0.000223232 -0.000433999 6 6 -0.000194422 0.000063492 0.000025054 7 6 0.000072013 -0.000099325 0.000085279 8 6 0.000170466 0.000048617 -0.000181513 9 1 -0.000012398 -0.000058793 -0.000006872 10 1 0.000045492 -0.000064877 0.000003820 11 1 -0.000003717 -0.000037646 -0.000016039 12 1 0.000007004 0.000065781 0.000032582 13 1 0.000322501 0.000070317 0.000318484 14 8 0.000194500 0.000343000 0.000005097 15 6 -0.000027402 -0.000476936 -0.000815609 16 6 -0.000124836 -0.000237443 -0.000018021 17 6 0.000006140 0.000061960 0.000051462 18 6 -0.000015502 0.000004723 0.000045118 19 6 0.000078383 -0.000129448 -0.000033778 20 6 -0.000213497 0.000385993 0.000095599 21 1 0.000008225 -0.000087350 -0.000211478 22 1 -0.000014729 0.000000073 -0.000004471 23 1 0.000012888 -0.000014493 -0.000007974 24 1 0.000006296 -0.000009664 -0.000010509 25 1 -0.000061500 -0.000032471 0.000007091 26 8 0.000336444 -0.000174332 0.000489578 27 1 0.000014161 0.000098956 0.000044108 28 1 0.000033078 0.000252373 0.000059363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039203 RMS 0.000229497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566958 RMS 0.000239479 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -1.74D-04 DEPred=-1.63D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 4.2426D-01 5.2038D-01 Trust test= 1.06D+00 RLast= 1.73D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00301 0.00517 0.00806 0.01420 0.01470 Eigenvalues --- 0.01708 0.02072 0.02142 0.02159 0.02167 Eigenvalues --- 0.02171 0.02173 0.02180 0.02185 0.02192 Eigenvalues --- 0.02198 0.02200 0.02201 0.02207 0.02207 Eigenvalues --- 0.02219 0.02365 0.03746 0.05907 0.06629 Eigenvalues --- 0.07933 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16163 0.18722 0.21901 0.21996 Eigenvalues --- 0.22000 0.22007 0.22276 0.23479 0.23568 Eigenvalues --- 0.24810 0.24983 0.25339 0.27785 0.30076 Eigenvalues --- 0.32991 0.34275 0.35498 0.35551 0.35553 Eigenvalues --- 0.35574 0.35579 0.35589 0.35612 0.35621 Eigenvalues --- 0.35747 0.35853 0.40520 0.42270 0.42363 Eigenvalues --- 0.42384 0.42507 0.45176 0.46171 0.46349 Eigenvalues --- 0.46690 0.46882 0.46958 0.47042 0.47194 Eigenvalues --- 0.48025 0.54527 0.95216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.37060442D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60213 -0.60213 Iteration 1 RMS(Cart)= 0.05493774 RMS(Int)= 0.00059118 Iteration 2 RMS(Cart)= 0.00129759 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92742 0.00034 -0.00049 0.00251 0.00202 2.92943 R2 2.87562 -0.00023 -0.00030 -0.00107 -0.00137 2.87425 R3 2.68780 0.00004 0.00076 -0.00013 0.00063 2.68843 R4 2.06748 -0.00010 -0.00031 -0.00028 -0.00059 2.06689 R5 2.81999 -0.00009 -0.00142 0.00202 0.00060 2.82059 R6 2.30730 -0.00019 -0.00010 0.00006 -0.00003 2.30727 R7 2.64693 -0.00001 -0.00009 0.00021 0.00012 2.64705 R8 2.65046 -0.00012 -0.00026 0.00036 0.00010 2.65056 R9 2.62759 -0.00023 0.00013 -0.00042 -0.00029 2.62730 R10 2.03978 -0.00030 0.00009 -0.00093 -0.00084 2.03894 R11 2.62939 0.00002 0.00002 -0.00018 -0.00016 2.62923 R12 2.04692 -0.00001 0.00003 -0.00001 0.00001 2.04694 R13 2.63516 -0.00010 0.00025 -0.00032 -0.00007 2.63509 R14 2.04755 -0.00002 0.00001 -0.00004 -0.00003 2.04751 R15 2.61952 0.00003 -0.00013 0.00003 -0.00010 2.61942 R16 2.04702 -0.00000 0.00002 -0.00001 0.00002 2.04704 R17 2.04457 0.00001 0.00007 -0.00015 -0.00008 2.04449 R18 2.64139 -0.00009 -0.00004 -0.00016 -0.00019 2.64119 R19 2.63449 -0.00002 -0.00002 -0.00011 -0.00012 2.63437 R20 2.62661 0.00002 -0.00004 0.00005 0.00001 2.62662 R21 2.04857 0.00006 0.00029 0.00006 0.00035 2.04892 R22 2.63221 0.00001 -0.00006 0.00009 0.00002 2.63223 R23 2.04751 -0.00001 -0.00002 -0.00003 -0.00004 2.04747 R24 2.62791 0.00004 0.00008 0.00004 0.00012 2.62803 R25 2.04730 -0.00001 -0.00001 -0.00001 -0.00002 2.04728 R26 2.63301 -0.00009 -0.00001 -0.00019 -0.00020 2.63281 R27 2.04790 -0.00001 0.00000 -0.00002 -0.00002 2.04788 R28 2.04296 0.00014 -0.00008 0.00039 0.00031 2.04327 R29 1.82321 -0.00009 0.00020 -0.00024 -0.00005 1.82317 A1 1.93173 0.00157 -0.00023 0.00624 0.00602 1.93774 A2 1.97826 -0.00118 -0.00462 0.00016 -0.00447 1.97379 A3 1.82118 -0.00022 0.00140 -0.00349 -0.00208 1.81909 A4 1.91911 0.00001 0.00265 -0.00029 0.00236 1.92147 A5 1.89456 -0.00069 0.00062 -0.00422 -0.00361 1.89095 A6 1.91523 0.00050 0.00028 0.00120 0.00147 1.91670 A7 2.12712 0.00001 -0.00392 0.00542 0.00139 2.12851 A8 2.04467 0.00012 0.00297 -0.00339 -0.00052 2.04414 A9 2.11102 -0.00012 0.00174 -0.00228 -0.00065 2.11036 A10 2.15238 -0.00017 -0.00214 0.00271 0.00056 2.15294 A11 2.05412 0.00024 0.00136 -0.00114 0.00021 2.05433 A12 2.07664 -0.00008 0.00084 -0.00156 -0.00073 2.07590 A13 2.09842 0.00014 -0.00039 0.00100 0.00061 2.09903 A14 2.09551 0.00028 -0.00115 0.00206 0.00089 2.09641 A15 2.08910 -0.00042 0.00146 -0.00292 -0.00148 2.08762 A16 2.09923 -0.00010 -0.00019 -0.00003 -0.00022 2.09901 A17 2.08831 0.00009 0.00015 0.00006 0.00021 2.08852 A18 2.09564 0.00001 0.00004 -0.00003 0.00001 2.09565 A19 2.09293 0.00007 0.00020 -0.00013 0.00006 2.09300 A20 2.09523 -0.00005 -0.00002 -0.00006 -0.00007 2.09516 A21 2.09502 -0.00002 -0.00018 0.00019 0.00001 2.09502 A22 2.09354 -0.00006 0.00011 -0.00020 -0.00010 2.09344 A23 2.09640 -0.00001 -0.00006 -0.00006 -0.00012 2.09628 A24 2.09324 0.00007 -0.00004 0.00026 0.00022 2.09346 A25 2.10559 0.00003 -0.00058 0.00096 0.00038 2.10597 A26 2.07354 -0.00004 0.00007 -0.00040 -0.00033 2.07321 A27 2.10404 0.00000 0.00050 -0.00055 -0.00005 2.10399 A28 2.08459 -0.00068 -0.00196 -0.00178 -0.00375 2.08084 A29 2.12067 0.00066 0.00210 0.00162 0.00371 2.12438 A30 2.07777 0.00002 -0.00010 0.00012 0.00002 2.07779 A31 2.10422 0.00001 0.00030 -0.00013 0.00018 2.10440 A32 2.09289 -0.00002 0.00004 -0.00009 -0.00005 2.09285 A33 2.08606 0.00002 -0.00035 0.00022 -0.00013 2.08594 A34 2.09742 -0.00004 -0.00027 -0.00004 -0.00031 2.09710 A35 2.08869 0.00002 0.00018 0.00001 0.00020 2.08889 A36 2.09707 0.00002 0.00009 0.00003 0.00012 2.09719 A37 2.08564 0.00002 0.00008 0.00010 0.00018 2.08582 A38 2.09815 0.00001 -0.00006 0.00005 -0.00001 2.09814 A39 2.09939 -0.00002 -0.00002 -0.00016 -0.00018 2.09921 A40 2.10131 -0.00003 0.00007 -0.00018 -0.00011 2.10120 A41 2.09568 0.00001 -0.00010 0.00005 -0.00005 2.09562 A42 2.08620 0.00002 0.00003 0.00013 0.00016 2.08636 A43 2.10000 0.00003 -0.00009 0.00011 0.00002 2.10003 A44 2.08886 0.00007 0.00024 0.00029 0.00052 2.08938 A45 2.09430 -0.00009 -0.00015 -0.00041 -0.00056 2.09375 A46 1.89466 -0.00009 0.00047 -0.00116 -0.00069 1.89396 D1 -1.26227 -0.00048 -0.00028 -0.04245 -0.04274 -1.30501 D2 1.84997 -0.00033 0.01945 -0.05227 -0.03281 1.81716 D3 0.90324 -0.00014 -0.00042 -0.03787 -0.03830 0.86494 D4 -2.26770 0.00002 0.01931 -0.04769 -0.02838 -2.29608 D5 2.98613 -0.00030 -0.00166 -0.03856 -0.04022 2.94591 D6 -0.18482 -0.00015 0.01807 -0.04837 -0.03029 -0.21511 D7 -0.97600 -0.00016 -0.01889 0.01280 -0.00608 -0.98207 D8 2.18458 -0.00011 -0.02063 0.01563 -0.00499 2.17959 D9 3.10818 0.00022 -0.01470 0.00829 -0.00641 3.10177 D10 -0.01443 0.00027 -0.01644 0.01113 -0.00532 -0.01975 D11 1.01289 0.00003 -0.01699 0.00960 -0.00739 1.00549 D12 -2.10972 0.00008 -0.01873 0.01243 -0.00630 -2.11603 D13 1.20659 -0.00065 -0.00032 -0.00301 -0.00333 1.20326 D14 -2.90423 0.00055 -0.00197 0.00509 0.00311 -2.90112 D15 -0.82152 0.00002 0.00058 0.00046 0.00104 -0.82048 D16 -0.06752 0.00026 0.04986 0.02244 0.07230 0.00478 D17 3.06296 0.00028 0.05487 0.02280 0.07766 3.14062 D18 3.10453 0.00010 0.02936 0.03263 0.06200 -3.11666 D19 -0.04818 0.00011 0.03436 0.03300 0.06737 0.01919 D20 3.13318 -0.00013 0.00733 -0.00555 0.00177 3.13495 D21 -0.02710 0.00002 -0.00071 0.00372 0.00301 -0.02409 D22 0.00284 -0.00015 0.00226 -0.00592 -0.00366 -0.00083 D23 3.12574 0.00001 -0.00578 0.00334 -0.00243 3.12332 D24 -3.12838 -0.00001 -0.00246 -0.00065 -0.00312 -3.13150 D25 0.00696 0.00006 -0.00497 0.00280 -0.00218 0.00478 D26 0.00259 0.00001 0.00228 -0.00027 0.00202 0.00461 D27 3.13793 0.00008 -0.00022 0.00317 0.00295 3.14089 D28 -0.00526 0.00017 -0.00468 0.00735 0.00267 -0.00259 D29 3.13558 0.00012 -0.00461 0.00556 0.00095 3.13653 D30 -3.12824 0.00001 0.00335 -0.00194 0.00141 -3.12683 D31 0.01260 -0.00004 0.00341 -0.00372 -0.00030 0.01230 D32 0.00226 -0.00006 0.00254 -0.00252 0.00003 0.00229 D33 -3.13857 -0.00009 0.00271 -0.00383 -0.00112 -3.13969 D34 -3.13858 -0.00000 0.00248 -0.00073 0.00175 -3.13682 D35 0.00378 -0.00004 0.00264 -0.00203 0.00061 0.00438 D36 0.00315 -0.00008 0.00199 -0.00368 -0.00168 0.00147 D37 -3.13769 -0.00005 0.00153 -0.00175 -0.00022 -3.13791 D38 -3.13920 -0.00005 0.00183 -0.00237 -0.00054 -3.13974 D39 0.00315 -0.00001 0.00136 -0.00044 0.00092 0.00407 D40 -0.00559 0.00011 -0.00441 0.00506 0.00064 -0.00494 D41 -3.14082 0.00004 -0.00186 0.00155 -0.00031 -3.14113 D42 3.13525 0.00007 -0.00395 0.00314 -0.00081 3.13444 D43 0.00002 -0.00000 -0.00140 -0.00037 -0.00177 -0.00175 D44 -3.12660 -0.00004 -0.00232 -0.00063 -0.00295 -3.12955 D45 0.01043 -0.00001 -0.00228 0.00043 -0.00185 0.00858 D46 -0.00352 -0.00008 -0.00060 -0.00337 -0.00397 -0.00749 D47 3.13350 -0.00005 -0.00055 -0.00231 -0.00287 3.13064 D48 3.12539 0.00001 0.00203 -0.00005 0.00199 3.12738 D49 -0.01038 0.00006 0.00209 0.00203 0.00412 -0.00626 D50 0.00271 0.00007 0.00032 0.00279 0.00312 0.00582 D51 -3.13306 0.00012 0.00037 0.00487 0.00524 -3.12781 D52 0.00121 0.00004 0.00047 0.00153 0.00201 0.00321 D53 3.14027 0.00003 0.00021 0.00095 0.00116 3.14143 D54 -3.13584 0.00001 0.00043 0.00048 0.00091 -3.13493 D55 0.00323 -0.00000 0.00017 -0.00011 0.00006 0.00329 D56 0.00195 0.00002 -0.00007 0.00092 0.00084 0.00279 D57 3.14093 -0.00001 -0.00027 -0.00055 -0.00082 3.14011 D58 -3.13711 0.00003 0.00019 0.00150 0.00170 -3.13541 D59 0.00188 -0.00000 -0.00000 0.00003 0.00003 0.00191 D60 -0.00276 -0.00004 -0.00020 -0.00149 -0.00169 -0.00445 D61 3.13729 -0.00005 -0.00013 -0.00204 -0.00216 3.13513 D62 3.14145 -0.00000 -0.00000 -0.00002 -0.00002 3.14143 D63 -0.00169 -0.00001 0.00007 -0.00056 -0.00049 -0.00219 D64 0.00042 -0.00001 0.00007 -0.00038 -0.00031 0.00011 D65 3.13616 -0.00006 0.00002 -0.00246 -0.00244 3.13372 D66 -3.13963 0.00000 -0.00000 0.00016 0.00016 -3.13948 D67 -0.00389 -0.00005 -0.00005 -0.00192 -0.00197 -0.00586 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.267294 0.001800 NO RMS Displacement 0.054951 0.001200 NO Predicted change in Energy=-7.041104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104034 -0.022245 0.028121 2 6 0 -0.050676 -0.008428 1.577330 3 6 0 1.240867 0.055898 2.322726 4 6 0 2.491085 0.113832 1.693656 5 6 0 3.654597 0.180044 2.451815 6 6 0 3.586320 0.192403 3.841414 7 6 0 2.346681 0.135440 4.477404 8 6 0 1.185177 0.064868 3.724209 9 1 0 0.218220 0.020702 4.207470 10 1 0 2.289792 0.148322 5.559079 11 1 0 4.495249 0.245862 4.428744 12 1 0 4.616460 0.219732 1.955278 13 1 0 2.556923 0.091029 0.616947 14 8 0 -1.117209 -0.031523 2.171215 15 6 0 0.187148 1.358182 -0.540245 16 6 0 -0.596737 2.442128 -0.135232 17 6 0 -0.364440 3.713147 -0.647576 18 6 0 0.653510 3.918039 -1.576025 19 6 0 1.431864 2.841658 -1.987853 20 6 0 1.201279 1.567526 -1.473563 21 1 0 1.805840 0.734227 -1.804050 22 1 0 2.222320 2.989623 -2.714265 23 1 0 0.834519 4.908054 -1.977028 24 1 0 -0.980969 4.543152 -0.323690 25 1 0 -1.395881 2.293263 0.582260 26 8 0 0.769635 -0.983747 -0.551680 27 1 0 0.432669 -1.864954 -0.349877 28 1 0 -1.142185 -0.277610 -0.202807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550189 0.000000 3 C 2.660841 1.492594 0.000000 4 C 3.086610 2.547357 1.400761 0.000000 5 C 4.476887 3.811731 2.420365 1.390306 0.000000 6 C 5.310931 4.288840 2.797534 2.412173 1.391330 7 C 5.082027 3.765429 2.423178 2.787575 2.411565 8 C 3.915447 2.478264 1.402618 2.414734 2.780339 9 H 4.191975 2.644010 2.144599 3.390258 3.862175 10 H 6.029179 4.621330 3.403347 3.870815 3.393934 11 H 6.371088 5.372212 3.881031 3.393348 2.149250 12 H 5.104463 4.687969 3.399483 2.144033 1.083192 13 H 2.727680 2.780611 2.154744 1.078961 2.139989 14 O 2.370541 1.220953 2.364555 3.642661 4.784729 15 C 1.520988 2.531463 3.317057 3.441924 4.729021 16 C 2.518447 3.039124 3.887472 4.277901 5.466597 17 C 3.804936 4.347272 4.977467 5.156593 6.183987 18 C 4.321226 5.084945 5.519183 5.342236 6.261200 19 C 3.824274 4.799108 5.135955 4.702817 5.633417 20 C 2.546815 3.654992 4.086367 3.715925 4.832439 21 H 2.752583 3.928347 4.220143 3.617789 4.673052 22 H 4.690837 5.707241 5.911114 5.269931 6.052564 23 H 5.404568 6.130973 6.495878 6.261205 7.065520 24 H 4.662149 5.019582 5.663525 5.978604 6.944682 25 H 2.708785 2.845614 3.871364 4.592779 5.785175 26 O 1.422657 2.481298 3.092754 3.034733 4.324165 27 H 1.956147 2.719272 3.389051 3.511225 4.734165 28 H 1.093753 2.105407 3.488335 4.117092 5.501416 6 7 8 9 10 6 C 0.000000 7 C 1.394429 0.000000 8 C 2.407382 1.386137 0.000000 9 H 3.392282 2.148576 1.081895 0.000000 10 H 2.152510 1.083247 2.143336 2.476802 0.000000 11 H 1.083497 2.151954 3.389057 4.288664 2.480164 12 H 2.149289 3.394130 3.863522 4.945351 4.290206 13 H 3.386314 3.866434 3.396682 4.285596 4.949678 14 O 4.996288 4.164724 2.778860 2.435659 4.808080 15 C 5.666776 5.597811 4.566650 4.932607 6.564041 16 C 6.194590 5.938092 4.870510 5.038504 6.783714 17 C 6.939393 6.812899 5.901166 6.127407 7.633839 18 C 7.199332 7.336136 6.574350 6.987670 8.233948 19 C 6.755782 7.068243 6.356026 6.914677 8.058926 20 C 5.985680 6.227104 5.410645 5.969356 7.256518 21 H 5.944321 6.333066 5.603116 6.258436 7.402241 22 H 7.256849 7.738341 7.147293 7.793672 8.747901 23 H 7.978975 8.168487 7.488893 7.906583 9.031378 24 H 7.558917 7.317901 6.413478 6.513219 8.038618 25 H 6.313321 5.816796 4.636749 4.572964 6.553907 26 O 5.349422 5.388074 4.422160 4.895149 6.397956 27 H 5.634284 5.564860 4.570412 4.936710 6.512907 28 H 6.239823 5.852109 4.577702 4.624958 6.720061 11 12 13 14 15 11 H 0.000000 12 H 2.476572 0.000000 13 H 4.279121 2.459550 0.000000 14 O 6.055829 5.743232 3.991242 0.000000 15 C 6.669921 5.209847 2.925851 3.314308 0.000000 16 C 7.182046 6.040422 4.004873 3.421920 1.397659 17 C 7.836305 6.617263 4.822149 4.747083 2.421081 18 C 8.018797 6.469355 4.803968 5.725058 2.800572 19 C 7.569360 5.706526 3.951797 5.661342 2.417765 20 C 6.887253 5.023640 2.896212 4.606165 1.394048 21 H 6.805817 4.721953 2.615159 4.993327 2.146319 22 H 7.982293 5.933703 4.428405 6.644373 3.395569 23 H 8.727594 7.193502 5.735775 6.739183 3.883945 24 H 8.428600 7.430805 5.763928 5.212558 3.399327 25 H 7.327530 6.506377 4.525007 2.829676 2.154152 26 O 6.340091 4.746710 2.390655 3.446893 2.413308 27 H 6.617803 5.211886 3.045172 3.481307 3.238075 28 H 7.314776 6.169819 3.806743 2.386873 2.134667 16 17 18 19 20 16 C 0.000000 17 C 1.389945 0.000000 18 C 2.411911 1.392918 0.000000 19 C 2.776158 2.404692 1.390695 0.000000 20 C 2.406018 2.781622 2.415670 1.393225 0.000000 21 H 3.387367 3.862837 3.393600 2.148234 1.081250 22 H 3.859825 3.389103 2.149119 1.083693 2.145746 23 H 3.394334 2.152382 1.083373 2.151030 3.398105 24 H 2.144167 1.083475 2.151890 3.389141 3.865070 25 H 1.084244 2.142997 3.390884 3.860357 3.390920 26 O 3.711742 4.832819 5.009020 4.139429 2.746849 27 H 4.433589 5.642626 5.915676 5.082672 3.692608 28 H 2.774717 4.090091 4.765891 4.420627 3.242094 21 22 23 24 25 21 H 0.000000 22 H 2.467541 0.000000 23 H 4.288848 2.479897 0.000000 24 H 4.946279 4.288282 2.482474 0.000000 25 H 4.286733 4.944023 4.285064 2.460670 0.000000 26 O 2.365077 4.751288 6.062108 5.802001 4.088285 27 H 3.279628 5.688594 6.977303 6.562232 4.637159 28 H 3.504089 5.319974 5.826348 4.824971 2.700014 26 27 28 26 O 0.000000 27 H 0.964778 0.000000 28 H 2.067704 2.240861 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671770 1.336632 0.887530 2 6 0 0.602994 1.444850 0.012115 3 6 0 1.616084 0.350312 -0.046800 4 6 0 1.497464 -0.848223 0.668444 5 6 0 2.476899 -1.828961 0.559776 6 6 0 3.581181 -1.629080 -0.262664 7 6 0 3.708554 -0.439629 -0.979192 8 6 0 2.735895 0.541828 -0.869406 9 1 0 2.824662 1.468178 -1.421216 10 1 0 4.565340 -0.282207 -1.623055 11 1 0 4.341466 -2.396530 -0.346055 12 1 0 2.377696 -2.750157 1.120903 13 1 0 0.652413 -1.008548 1.319860 14 8 0 0.738474 2.461328 -0.650564 15 6 0 -1.686510 0.393549 0.259593 16 6 0 -2.130572 0.638092 -1.042889 17 6 0 -3.068012 -0.197407 -1.638788 18 6 0 -3.578222 -1.288251 -0.938813 19 6 0 -3.145141 -1.532040 0.360049 20 6 0 -2.204072 -0.696442 0.957746 21 1 0 -1.877636 -0.888150 1.970559 22 1 0 -3.540535 -2.374618 0.915129 23 1 0 -4.309958 -1.939296 -1.401846 24 1 0 -3.402317 0.005698 -2.649188 25 1 0 -1.744957 1.487836 -1.594993 26 8 0 -0.397566 0.938846 2.225637 27 1 0 0.067952 1.657794 2.669713 28 1 0 -1.090017 2.347225 0.879391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8845362 0.3543469 0.3275601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.5972138937 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.23D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999476 -0.032308 -0.002107 -0.000075 Ang= -3.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14204928. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1751 174. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2156 355. Error on total polarization charges = 0.01762 SCF Done: E(RB3LYP) = -691.368639121 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457111 -0.000056217 0.000376510 2 6 -0.000155375 0.000160841 0.000095818 3 6 -0.000159678 -0.000824914 0.000172627 4 6 -0.000475377 -0.000413942 0.000022009 5 6 0.000079489 0.000252983 -0.000378390 6 6 -0.000145144 0.000038244 0.000085881 7 6 0.000088378 0.000048035 0.000085538 8 6 0.000004143 0.000359980 -0.000231229 9 1 -0.000054256 -0.000037727 0.000005626 10 1 0.000026866 -0.000176821 -0.000015088 11 1 -0.000001346 -0.000041889 -0.000002028 12 1 -0.000019638 0.000130951 0.000027937 13 1 0.000274500 0.000118845 0.000012809 14 8 0.000204424 0.000323584 -0.000078789 15 6 -0.000095871 -0.000157899 -0.000260159 16 6 -0.000132100 0.000188047 0.000214165 17 6 0.000009808 -0.000052076 -0.000062977 18 6 0.000006510 0.000013401 -0.000044348 19 6 -0.000021103 0.000022892 -0.000046038 20 6 -0.000126685 -0.000048729 0.000087821 21 1 0.000042053 -0.000083980 -0.000044745 22 1 -0.000016069 -0.000012680 0.000008808 23 1 0.000029997 0.000004201 0.000009767 24 1 -0.000005290 -0.000001675 -0.000007593 25 1 0.000126353 -0.000040595 -0.000061395 26 8 0.000083555 0.000263525 0.000107346 27 1 0.000110791 0.000109409 -0.000041892 28 1 -0.000136048 -0.000085793 -0.000037992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824914 RMS 0.000179395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645224 RMS 0.000140092 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -1.05D-04 DEPred=-7.04D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 7.1352D-01 5.0135D-01 Trust test= 1.48D+00 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00128 0.00466 0.00863 0.01420 0.01468 Eigenvalues --- 0.01809 0.02073 0.02156 0.02161 0.02171 Eigenvalues --- 0.02174 0.02180 0.02184 0.02189 0.02196 Eigenvalues --- 0.02198 0.02200 0.02201 0.02207 0.02213 Eigenvalues --- 0.02223 0.02503 0.03876 0.05892 0.06655 Eigenvalues --- 0.07965 0.15931 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.16106 0.20480 0.20734 0.21993 Eigenvalues --- 0.22002 0.22022 0.22037 0.23484 0.23575 Eigenvalues --- 0.24959 0.25418 0.27046 0.28668 0.30052 Eigenvalues --- 0.33280 0.34515 0.35455 0.35553 0.35574 Eigenvalues --- 0.35577 0.35588 0.35610 0.35619 0.35665 Eigenvalues --- 0.35783 0.35866 0.40690 0.42342 0.42379 Eigenvalues --- 0.42503 0.42536 0.45301 0.46167 0.46414 Eigenvalues --- 0.46698 0.46925 0.46998 0.47194 0.47254 Eigenvalues --- 0.48198 0.54550 0.95252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.72038132D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.95834 -2.00000 0.04166 Iteration 1 RMS(Cart)= 0.10656139 RMS(Int)= 0.00261007 Iteration 2 RMS(Cart)= 0.00583175 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00001110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92943 -0.00022 0.00399 -0.00310 0.00089 2.93032 R2 2.87425 -0.00009 -0.00266 0.00022 -0.00244 2.87181 R3 2.68843 -0.00016 0.00119 -0.00064 0.00055 2.68899 R4 2.06689 0.00016 -0.00112 0.00128 0.00015 2.06705 R5 2.82059 -0.00047 0.00127 -0.00264 -0.00136 2.81923 R6 2.30727 -0.00022 -0.00006 -0.00026 -0.00032 2.30695 R7 2.64705 -0.00012 0.00025 -0.00041 -0.00015 2.64690 R8 2.65056 -0.00020 0.00021 -0.00059 -0.00037 2.65019 R9 2.62730 -0.00013 -0.00058 0.00016 -0.00041 2.62688 R10 2.03894 0.00000 -0.00165 0.00100 -0.00065 2.03829 R11 2.62923 0.00013 -0.00032 0.00048 0.00016 2.62940 R12 2.04694 -0.00003 0.00002 -0.00011 -0.00009 2.04685 R13 2.63509 -0.00003 -0.00016 0.00017 0.00001 2.63510 R14 2.04751 -0.00001 -0.00007 0.00003 -0.00003 2.04748 R15 2.61942 0.00006 -0.00019 0.00010 -0.00009 2.61933 R16 2.04704 -0.00002 0.00003 -0.00009 -0.00006 2.04698 R17 2.04449 0.00005 -0.00017 0.00030 0.00013 2.04461 R18 2.64119 0.00011 -0.00037 0.00074 0.00036 2.64156 R19 2.63437 -0.00010 -0.00024 -0.00040 -0.00065 2.63372 R20 2.62662 0.00003 0.00002 0.00009 0.00011 2.62672 R21 2.04892 -0.00013 0.00067 -0.00086 -0.00019 2.04873 R22 2.63223 0.00004 0.00005 0.00014 0.00019 2.63243 R23 2.04747 0.00000 -0.00008 0.00005 -0.00004 2.04743 R24 2.62803 -0.00002 0.00023 -0.00020 0.00003 2.62807 R25 2.04728 0.00001 -0.00004 0.00006 0.00002 2.04730 R26 2.63281 0.00001 -0.00039 0.00028 -0.00011 2.63271 R27 2.04788 -0.00002 -0.00003 -0.00008 -0.00011 2.04777 R28 2.04327 0.00010 0.00061 0.00004 0.00065 2.04392 R29 1.82317 -0.00015 -0.00011 -0.00028 -0.00039 1.82278 A1 1.93774 0.00065 0.01180 -0.00499 0.00682 1.94456 A2 1.97379 -0.00011 -0.00843 0.00518 -0.00327 1.97052 A3 1.81909 -0.00018 -0.00418 0.00223 -0.00194 1.81715 A4 1.92147 -0.00046 0.00444 -0.00627 -0.00182 1.91965 A5 1.89095 -0.00011 -0.00711 0.00491 -0.00219 1.88876 A6 1.91670 0.00024 0.00286 -0.00042 0.00243 1.91913 A7 2.12851 -0.00036 0.00299 -0.00311 -0.00018 2.12833 A8 2.04414 0.00022 -0.00123 0.00140 0.00011 2.04426 A9 2.11036 0.00014 -0.00140 0.00169 0.00023 2.11059 A10 2.15294 -0.00034 0.00123 -0.00170 -0.00048 2.15246 A11 2.05433 0.00021 0.00033 0.00019 0.00050 2.05483 A12 2.07590 0.00013 -0.00149 0.00142 -0.00008 2.07582 A13 2.09903 0.00002 0.00121 -0.00072 0.00048 2.09950 A14 2.09641 0.00028 0.00183 0.00082 0.00264 2.09905 A15 2.08762 -0.00029 -0.00300 0.00001 -0.00300 2.08462 A16 2.09901 -0.00010 -0.00041 -0.00019 -0.00061 2.09840 A17 2.08852 0.00007 0.00040 0.00006 0.00046 2.08898 A18 2.09565 0.00003 0.00001 0.00013 0.00014 2.09578 A19 2.09300 0.00006 0.00011 0.00028 0.00038 2.09338 A20 2.09516 -0.00003 -0.00013 -0.00001 -0.00013 2.09503 A21 2.09502 -0.00003 0.00003 -0.00028 -0.00025 2.09478 A22 2.09344 -0.00006 -0.00019 -0.00004 -0.00024 2.09320 A23 2.09628 0.00001 -0.00024 0.00014 -0.00009 2.09619 A24 2.09346 0.00004 0.00043 -0.00010 0.00032 2.09378 A25 2.10597 -0.00005 0.00079 -0.00072 0.00006 2.10603 A26 2.07321 0.00001 -0.00065 0.00019 -0.00047 2.07274 A27 2.10399 0.00005 -0.00013 0.00055 0.00042 2.10441 A28 2.08084 0.00025 -0.00720 0.00509 -0.00211 2.07873 A29 2.12438 -0.00028 0.00712 -0.00529 0.00183 2.12622 A30 2.07779 0.00003 0.00004 0.00024 0.00027 2.07806 A31 2.10440 -0.00007 0.00033 -0.00056 -0.00024 2.10416 A32 2.09285 -0.00003 -0.00010 -0.00033 -0.00042 2.09242 A33 2.08594 0.00010 -0.00022 0.00088 0.00066 2.08660 A34 2.09710 0.00003 -0.00060 0.00046 -0.00014 2.09696 A35 2.08889 -0.00001 0.00037 -0.00019 0.00018 2.08907 A36 2.09719 -0.00002 0.00022 -0.00026 -0.00004 2.09715 A37 2.08582 -0.00001 0.00035 -0.00023 0.00012 2.08594 A38 2.09814 0.00002 -0.00002 0.00019 0.00017 2.09832 A39 2.09921 -0.00001 -0.00034 0.00005 -0.00029 2.09892 A40 2.10120 0.00000 -0.00021 0.00014 -0.00007 2.10113 A41 2.09562 0.00001 -0.00009 0.00008 -0.00001 2.09561 A42 2.08636 -0.00001 0.00030 -0.00022 0.00008 2.08644 A43 2.10003 0.00002 0.00005 -0.00000 0.00005 2.10008 A44 2.08938 -0.00001 0.00100 -0.00062 0.00038 2.08977 A45 2.09375 -0.00001 -0.00108 0.00062 -0.00046 2.09328 A46 1.89396 0.00011 -0.00139 0.00228 0.00089 1.89485 D1 -1.30501 -0.00011 -0.08367 -0.00206 -0.08573 -1.39074 D2 1.81716 -0.00005 -0.06561 -0.00293 -0.06853 1.74862 D3 0.86494 -0.00030 -0.07497 -0.01032 -0.08531 0.77963 D4 -2.29608 -0.00025 -0.05690 -0.01119 -0.06812 -2.36419 D5 2.94591 -0.00018 -0.07865 -0.00668 -0.08532 2.86059 D6 -0.21511 -0.00013 -0.06058 -0.00755 -0.06812 -0.28324 D7 -0.98207 0.00004 -0.01059 0.01269 0.00211 -0.97996 D8 2.17959 0.00006 -0.00834 0.01051 0.00219 2.18179 D9 3.10177 0.00006 -0.01153 0.01426 0.00271 3.10448 D10 -0.01975 0.00008 -0.00928 0.01209 0.00279 -0.01695 D11 1.00549 0.00011 -0.01331 0.01548 0.00217 1.00767 D12 -2.11603 0.00013 -0.01105 0.01331 0.00226 -2.11377 D13 1.20326 -0.00019 -0.00649 0.00507 -0.00142 1.20184 D14 -2.90112 0.00021 0.00623 -0.00250 0.00372 -2.89740 D15 -0.82048 -0.00006 0.00200 -0.00059 0.00141 -0.81907 D16 0.00478 0.00024 0.13813 0.02546 0.16359 0.16836 D17 3.14062 0.00009 0.14830 0.00763 0.15593 -2.98663 D18 -3.11666 0.00018 0.11938 0.02637 0.14575 -2.97091 D19 0.01919 0.00003 0.12955 0.00854 0.13809 0.15728 D20 3.13495 -0.00024 0.00297 -0.01470 -0.01174 3.12321 D21 -0.02409 -0.00003 0.00595 -0.00713 -0.00117 -0.02526 D22 -0.00083 -0.00009 -0.00733 0.00334 -0.00400 -0.00483 D23 3.12332 0.00012 -0.00435 0.01090 0.00657 3.12989 D24 -3.13150 0.00006 -0.00594 0.00757 0.00165 -3.12985 D25 0.00478 0.00016 -0.00392 0.01222 0.00830 0.01308 D26 0.00461 -0.00009 0.00379 -0.00945 -0.00566 -0.00106 D27 3.14089 0.00002 0.00580 -0.00480 0.00099 -3.14131 D28 -0.00259 0.00018 0.00556 0.00445 0.01001 0.00741 D29 3.13653 0.00015 0.00219 0.00455 0.00674 -3.13992 D30 -3.12683 -0.00003 0.00254 -0.00309 -0.00053 -3.12736 D31 0.01230 -0.00007 -0.00083 -0.00299 -0.00380 0.00850 D32 0.00229 -0.00011 -0.00012 -0.00625 -0.00637 -0.00408 D33 -3.13969 -0.00012 -0.00237 -0.00416 -0.00653 3.13696 D34 -3.13682 -0.00007 0.00326 -0.00635 -0.00309 -3.13991 D35 0.00438 -0.00008 0.00101 -0.00426 -0.00325 0.00113 D36 0.00147 -0.00006 -0.00343 0.00017 -0.00327 -0.00180 D37 -3.13791 -0.00006 -0.00054 -0.00151 -0.00205 -3.13996 D38 -3.13974 -0.00006 -0.00119 -0.00192 -0.00310 3.14035 D39 0.00407 -0.00005 0.00170 -0.00359 -0.00189 0.00218 D40 -0.00494 0.00016 0.00157 0.00774 0.00930 0.00436 D41 -3.14113 0.00006 -0.00048 0.00301 0.00253 -3.13860 D42 3.13444 0.00016 -0.00132 0.00941 0.00809 -3.14065 D43 -0.00175 0.00005 -0.00336 0.00469 0.00132 -0.00043 D44 -3.12955 0.00004 -0.00562 0.00494 -0.00068 -3.13023 D45 0.00858 0.00003 -0.00346 0.00262 -0.00084 0.00774 D46 -0.00749 0.00002 -0.00773 0.00699 -0.00074 -0.00823 D47 3.13064 0.00001 -0.00557 0.00467 -0.00090 3.12973 D48 3.12738 -0.00003 0.00375 -0.00380 -0.00005 3.12732 D49 -0.00626 -0.00001 0.00792 -0.00413 0.00378 -0.00248 D50 0.00582 -0.00002 0.00608 -0.00602 0.00006 0.00588 D51 -3.12781 0.00001 0.01024 -0.00635 0.00389 -3.12392 D52 0.00321 -0.00001 0.00390 -0.00366 0.00024 0.00346 D53 3.14143 -0.00000 0.00226 -0.00207 0.00018 -3.14157 D54 -3.13493 -0.00001 0.00175 -0.00134 0.00040 -3.13452 D55 0.00329 0.00000 0.00010 0.00024 0.00035 0.00363 D56 0.00279 0.00001 0.00166 -0.00072 0.00094 0.00373 D57 3.14011 0.00002 -0.00159 0.00235 0.00076 3.14086 D58 -3.13541 -0.00000 0.00331 -0.00231 0.00100 -3.13441 D59 0.00191 0.00001 0.00006 0.00076 0.00082 0.00272 D60 -0.00445 -0.00001 -0.00330 0.00167 -0.00163 -0.00608 D61 3.13513 -0.00000 -0.00422 0.00266 -0.00156 3.13357 D62 3.14143 -0.00002 -0.00004 -0.00140 -0.00145 3.13998 D63 -0.00219 -0.00001 -0.00097 -0.00041 -0.00137 -0.00356 D64 0.00011 0.00001 -0.00061 0.00175 0.00113 0.00124 D65 3.13372 -0.00002 -0.00478 0.00207 -0.00270 3.13102 D66 -3.13948 0.00001 0.00031 0.00075 0.00106 -3.13841 D67 -0.00586 -0.00002 -0.00386 0.00108 -0.00278 -0.00863 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.551535 0.001800 NO RMS Displacement 0.107188 0.001200 NO Predicted change in Energy=-9.575117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090749 0.024114 0.067534 2 6 0 -0.037214 0.089752 1.615877 3 6 0 1.254720 0.085526 2.361912 4 6 0 2.502744 0.219603 1.740329 5 6 0 3.666960 0.229028 2.499837 6 6 0 3.601880 0.096406 3.883389 7 6 0 2.364808 -0.041629 4.511913 8 6 0 1.202129 -0.044310 3.757321 9 1 0 0.236609 -0.147970 4.234467 10 1 0 2.311006 -0.143538 5.588981 11 1 0 4.511573 0.099858 4.471928 12 1 0 4.626779 0.334818 2.009165 13 1 0 2.568868 0.310049 0.667547 14 8 0 -1.103338 0.148039 2.207739 15 6 0 0.182571 1.383132 -0.555237 16 6 0 -0.613722 2.471770 -0.188125 17 6 0 -0.399052 3.725369 -0.748939 18 6 0 0.613062 3.907403 -1.688617 19 6 0 1.402499 2.825612 -2.063582 20 6 0 1.190044 1.569325 -1.500089 21 1 0 1.801873 0.730870 -1.804241 22 1 0 2.187455 2.955430 -2.799280 23 1 0 0.781040 4.883778 -2.127023 24 1 0 -1.024596 4.559458 -0.454218 25 1 0 -1.408377 2.339511 0.537407 26 8 0 0.795333 -0.947305 -0.476517 27 1 0 0.469582 -1.824808 -0.243543 28 1 0 -1.126463 -0.250665 -0.152159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550658 0.000000 3 C 2.660495 1.491872 0.000000 4 C 3.092355 2.546317 1.400680 0.000000 5 C 4.480900 3.810733 2.420437 1.390087 0.000000 6 C 5.310507 4.287734 2.797171 2.411635 1.391416 7 C 5.078050 3.764837 2.423008 2.787283 2.411909 8 C 3.910338 2.477847 1.402423 2.414437 2.780535 9 H 4.183313 2.643578 2.144185 3.389867 3.862431 10 H 6.023529 4.621051 3.403260 3.870498 3.394146 11 H 6.370698 5.371088 3.880652 3.392841 2.149232 12 H 5.110923 4.686956 3.399611 2.144079 1.083145 13 H 2.741412 2.781999 2.155984 1.078616 2.137676 14 O 2.370901 1.220786 2.363920 3.636952 4.779919 15 C 1.519697 2.536705 3.367944 3.465057 4.775605 16 C 2.515926 3.043155 3.960799 4.301575 5.529852 17 C 3.802758 4.352125 5.065650 5.187221 6.269880 18 C 4.319648 5.090874 5.605824 5.378516 6.356090 19 C 3.823590 4.805842 5.207198 4.740418 5.717939 20 C 2.546675 3.661222 4.137741 3.747698 4.891924 21 H 2.754100 3.935794 4.251197 3.649190 4.717571 22 H 4.690571 5.714444 5.978650 5.309633 6.140264 23 H 5.403002 6.136898 6.587726 6.298826 7.169593 24 H 4.659790 5.023792 5.756904 6.007704 7.034896 25 H 2.705178 2.846858 3.937176 4.608459 5.836464 26 O 1.422950 2.479260 3.055234 3.031720 4.299847 27 H 1.956848 2.716584 3.324788 3.499873 4.686961 28 H 1.093833 2.104352 3.479025 4.119927 5.499099 6 7 8 9 10 6 C 0.000000 7 C 1.394433 0.000000 8 C 2.407177 1.386088 0.000000 9 H 3.392348 2.148840 1.081962 0.000000 10 H 2.152434 1.083215 2.143462 2.477468 0.000000 11 H 1.083481 2.151794 3.388786 4.288720 2.479828 12 H 2.149412 3.394403 3.863679 4.945567 4.290304 13 H 3.384434 3.865808 3.397094 4.286272 4.949014 14 O 4.994952 4.168121 2.784489 2.447592 4.814100 15 C 5.748803 5.698080 4.655668 5.028763 6.679249 16 C 6.323834 6.105667 5.019414 5.210126 6.983467 17 C 7.115848 7.036033 6.089387 6.343591 7.904560 18 C 7.382681 7.557119 6.754353 7.188233 8.500386 19 C 6.903065 7.237696 6.493036 7.061651 8.258508 20 C 6.080155 6.333989 5.499485 6.061623 7.378710 21 H 5.999308 6.388071 5.647262 6.299873 7.462140 22 H 7.404909 7.903630 7.277247 7.931613 8.943254 23 H 8.185422 8.416854 7.686929 8.129173 9.335492 24 H 7.754866 7.571032 6.624956 6.762713 8.352524 25 H 6.428825 5.975237 4.781756 4.749926 6.746683 26 O 5.289122 5.307347 4.348133 4.810870 6.303456 27 H 5.525751 5.420884 4.440013 4.787342 6.343173 28 H 6.226021 5.829772 4.555102 4.594671 6.692410 11 12 13 14 15 11 H 0.000000 12 H 2.476626 0.000000 13 H 4.276867 2.456735 0.000000 14 O 6.054428 5.736598 3.985415 0.000000 15 C 6.757177 5.236994 2.888100 3.288320 0.000000 16 C 7.321933 6.071037 3.941331 3.373368 1.397851 17 C 8.032186 6.660476 4.741243 4.694172 2.421131 18 C 8.224847 6.522797 4.724155 5.679827 2.800325 19 C 7.733626 5.760842 3.891985 5.629636 2.417453 20 C 6.989769 5.064585 2.861045 4.585591 1.393706 21 H 6.865198 4.762249 2.622043 4.987577 2.146532 22 H 8.150232 5.994919 4.377489 6.616722 3.395205 23 H 8.963756 7.251951 5.650217 6.690909 3.883709 24 H 8.648937 7.473545 5.677044 5.152944 3.399486 25 H 7.452671 6.527478 4.467005 2.772292 2.153984 26 O 6.276471 4.743673 2.456674 3.465538 2.410935 27 H 6.502130 5.198170 3.129649 3.517811 3.235801 28 H 7.300171 6.173646 3.826459 2.393453 2.131979 16 17 18 19 20 16 C 0.000000 17 C 1.390002 0.000000 18 C 2.411953 1.393020 0.000000 19 C 2.776273 2.404877 1.390712 0.000000 20 C 2.406082 2.781722 2.415587 1.393168 0.000000 21 H 3.387870 3.863257 3.393671 2.148186 1.081596 22 H 3.859878 3.389207 2.149079 1.083634 2.145696 23 H 3.394476 2.152590 1.083385 2.150879 3.397930 24 H 2.144310 1.083454 2.151939 3.389257 3.865149 25 H 1.084143 2.143368 3.391119 3.860371 3.390630 26 O 3.709269 4.830595 5.007055 4.137914 2.745346 27 H 4.431389 5.640427 5.913296 5.080284 3.690273 28 H 2.770533 4.085844 4.761952 4.417315 3.239674 21 22 23 24 25 21 H 0.000000 22 H 2.467274 0.000000 23 H 4.288698 2.479609 0.000000 24 H 4.946674 4.288298 2.482697 0.000000 25 H 4.286811 4.943971 4.285560 2.461458 0.000000 26 O 2.364793 4.750218 6.060190 5.799748 4.085038 27 H 3.277540 5.686260 6.974929 6.560169 4.634455 28 H 3.502562 5.316799 5.822470 4.820675 2.695179 26 27 28 26 O 0.000000 27 H 0.964574 0.000000 28 H 2.069737 2.243577 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650556 1.213704 0.988264 2 6 0 0.596487 1.397629 0.085160 3 6 0 1.641142 0.340298 -0.043004 4 6 0 1.492539 -0.954536 0.470053 5 6 0 2.498643 -1.897715 0.295383 6 6 0 3.665437 -1.559875 -0.383214 7 6 0 3.825254 -0.272463 -0.894560 8 6 0 2.820477 0.667653 -0.727692 9 1 0 2.932370 1.668742 -1.122586 10 1 0 4.731890 -0.007077 -1.424593 11 1 0 4.449429 -2.296237 -0.513821 12 1 0 2.372812 -2.896612 0.694851 13 1 0 0.598971 -1.226289 1.009590 14 8 0 0.691165 2.450490 -0.525446 15 6 0 -1.708534 0.361917 0.306635 16 6 0 -2.193518 0.752735 -0.944780 17 6 0 -3.170946 0.003569 -1.589365 18 6 0 -3.680646 -1.145679 -0.989415 19 6 0 -3.207605 -1.534034 0.259382 20 6 0 -2.225979 -0.785467 0.905116 21 1 0 -1.870365 -1.088681 1.880539 22 1 0 -3.603163 -2.422331 0.737634 23 1 0 -4.442972 -1.730154 -1.490386 24 1 0 -3.536791 0.319374 -2.559054 25 1 0 -1.808348 1.649117 -1.417546 26 8 0 -0.334784 0.668348 2.264062 27 1 0 0.160369 1.326913 2.765576 28 1 0 -1.048424 2.226122 1.103084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9256296 0.3442967 0.3183423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7995495865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998739 -0.050118 -0.002976 0.000354 Ang= -5.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1796 504. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2092 2078. Error on total polarization charges = 0.01770 SCF Done: E(RB3LYP) = -691.368745790 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349778 -0.001623111 0.000604789 2 6 -0.000472292 0.000382269 -0.000366309 3 6 0.000133560 -0.000535811 0.000036800 4 6 -0.000479869 -0.000335897 0.000024665 5 6 0.000010165 0.000027885 -0.000187465 6 6 -0.000141101 0.000091776 0.000215692 7 6 0.000251931 0.000185667 0.000100092 8 6 -0.000269874 0.000161872 -0.000300519 9 1 -0.000043318 -0.000006119 0.000074924 10 1 0.000004140 -0.000170984 -0.000028533 11 1 0.000012190 -0.000029793 -0.000005928 12 1 -0.000030400 0.000148645 0.000010015 13 1 0.000030355 0.000130434 -0.000390091 14 8 0.000192950 0.000240742 0.000045789 15 6 -0.000437505 0.000881770 0.000609656 16 6 -0.000023487 0.000571332 0.000012491 17 6 0.000073619 -0.000204638 -0.000060036 18 6 0.000063454 0.000014381 -0.000090336 19 6 -0.000099243 0.000223455 0.000037254 20 6 0.000080552 -0.000503113 -0.000336209 21 1 -0.000000535 0.000054954 0.000212881 22 1 0.000028843 -0.000017693 0.000000132 23 1 -0.000016279 0.000007887 -0.000006324 24 1 -0.000023037 0.000012987 0.000005586 25 1 0.000226088 -0.000039582 -0.000056772 26 8 -0.000335282 0.000600420 -0.000144736 27 1 0.000035761 -0.000020859 0.000062123 28 1 -0.000121165 -0.000248878 -0.000079632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623111 RMS 0.000337474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087387 RMS 0.000247380 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 DE= -1.07D-04 DEPred=-9.58D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4317D-01 1.0744D+00 Trust test= 1.11D+00 RLast= 3.58D-01 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00091 0.00457 0.00850 0.01421 0.01468 Eigenvalues --- 0.01802 0.02073 0.02156 0.02161 0.02172 Eigenvalues --- 0.02173 0.02180 0.02184 0.02192 0.02198 Eigenvalues --- 0.02199 0.02201 0.02204 0.02208 0.02218 Eigenvalues --- 0.02251 0.02405 0.04002 0.05858 0.06649 Eigenvalues --- 0.07990 0.15948 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16024 0.16095 0.20405 0.21202 0.21992 Eigenvalues --- 0.22002 0.22025 0.22064 0.23488 0.23593 Eigenvalues --- 0.24966 0.25449 0.27364 0.29673 0.31741 Eigenvalues --- 0.33410 0.34774 0.35378 0.35553 0.35574 Eigenvalues --- 0.35577 0.35588 0.35612 0.35620 0.35701 Eigenvalues --- 0.35853 0.36030 0.40789 0.42357 0.42378 Eigenvalues --- 0.42512 0.42880 0.45434 0.46163 0.46391 Eigenvalues --- 0.46699 0.46923 0.47002 0.47194 0.47799 Eigenvalues --- 0.48929 0.54548 0.95240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.85322148D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59564 -0.63300 0.02256 0.01480 Iteration 1 RMS(Cart)= 0.05995156 RMS(Int)= 0.00095817 Iteration 2 RMS(Cart)= 0.00203897 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93032 -0.00079 0.00046 -0.00252 -0.00205 2.92827 R2 2.87181 0.00074 -0.00139 0.00318 0.00178 2.87359 R3 2.68899 -0.00055 0.00029 -0.00123 -0.00094 2.68804 R4 2.06705 0.00019 0.00012 0.00025 0.00037 2.06741 R5 2.81923 -0.00068 -0.00080 -0.00171 -0.00251 2.81672 R6 2.30695 -0.00013 -0.00018 -0.00014 -0.00032 2.30663 R7 2.64690 -0.00033 -0.00009 -0.00069 -0.00077 2.64613 R8 2.65019 -0.00019 -0.00022 -0.00040 -0.00062 2.64958 R9 2.62688 -0.00004 -0.00024 -0.00005 -0.00029 2.62659 R10 2.03829 0.00040 -0.00036 0.00095 0.00059 2.03888 R11 2.62940 0.00023 0.00010 0.00045 0.00055 2.62994 R12 2.04685 -0.00002 -0.00005 -0.00001 -0.00006 2.04678 R13 2.63510 -0.00005 0.00000 -0.00017 -0.00017 2.63492 R14 2.04748 0.00001 -0.00002 0.00003 0.00001 2.04749 R15 2.61933 0.00019 -0.00005 0.00047 0.00042 2.61975 R16 2.04698 -0.00001 -0.00004 -0.00000 -0.00004 2.04694 R17 2.04461 0.00007 0.00008 0.00020 0.00027 2.04488 R18 2.64156 0.00016 0.00022 0.00015 0.00038 2.64193 R19 2.63372 0.00011 -0.00038 0.00050 0.00012 2.63385 R20 2.62672 -0.00005 0.00006 -0.00021 -0.00015 2.62657 R21 2.04873 -0.00020 -0.00013 -0.00034 -0.00047 2.04826 R22 2.63243 0.00003 0.00012 -0.00003 0.00009 2.63251 R23 2.04743 0.00003 -0.00002 0.00007 0.00005 2.04748 R24 2.62807 -0.00010 0.00001 -0.00019 -0.00018 2.62788 R25 2.04730 0.00001 0.00001 -0.00000 0.00001 2.04732 R26 2.63271 0.00014 -0.00006 0.00029 0.00024 2.63294 R27 2.04777 0.00002 -0.00007 0.00010 0.00004 2.04781 R28 2.04392 -0.00010 0.00038 -0.00045 -0.00008 2.04384 R29 1.82278 0.00002 -0.00023 0.00024 0.00001 1.82279 A1 1.94456 -0.00039 0.00384 -0.00131 0.00254 1.94710 A2 1.97052 0.00054 -0.00167 0.00172 0.00005 1.97058 A3 1.81715 -0.00004 -0.00111 -0.00037 -0.00148 1.81567 A4 1.91965 -0.00025 -0.00124 0.00112 -0.00012 1.91953 A5 1.88876 0.00025 -0.00118 0.00009 -0.00109 1.88767 A6 1.91913 -0.00011 0.00138 -0.00143 -0.00005 1.91909 A7 2.12833 -0.00107 -0.00006 -0.00430 -0.00438 2.12395 A8 2.04426 0.00070 0.00001 0.00326 0.00326 2.04751 A9 2.11059 0.00038 0.00012 0.00103 0.00113 2.11172 A10 2.15246 -0.00078 -0.00025 -0.00302 -0.00329 2.14917 A11 2.05483 0.00040 0.00026 0.00160 0.00184 2.05667 A12 2.07582 0.00038 -0.00004 0.00137 0.00132 2.07714 A13 2.09950 -0.00014 0.00027 -0.00073 -0.00049 2.09902 A14 2.09905 0.00008 0.00157 -0.00009 0.00144 2.10049 A15 2.08462 0.00006 -0.00177 0.00086 -0.00094 2.08367 A16 2.09840 -0.00003 -0.00035 0.00000 -0.00035 2.09805 A17 2.08898 0.00000 0.00026 -0.00004 0.00022 2.08921 A18 2.09578 0.00003 0.00008 0.00005 0.00013 2.09592 A19 2.09338 0.00003 0.00022 0.00024 0.00044 2.09382 A20 2.09503 -0.00003 -0.00008 -0.00019 -0.00026 2.09477 A21 2.09478 -0.00001 -0.00014 -0.00005 -0.00018 2.09459 A22 2.09320 -0.00005 -0.00014 -0.00010 -0.00026 2.09295 A23 2.09619 0.00003 -0.00005 0.00005 0.00001 2.09620 A24 2.09378 0.00002 0.00019 0.00005 0.00025 2.09403 A25 2.10603 -0.00019 0.00004 -0.00078 -0.00075 2.10528 A26 2.07274 0.00014 -0.00027 0.00083 0.00056 2.07330 A27 2.10441 0.00005 0.00024 -0.00005 0.00019 2.10460 A28 2.07873 0.00109 -0.00107 0.00347 0.00240 2.08113 A29 2.12622 -0.00101 0.00090 -0.00307 -0.00216 2.12405 A30 2.07806 -0.00008 0.00016 -0.00046 -0.00029 2.07777 A31 2.10416 -0.00003 -0.00016 0.00012 -0.00004 2.10412 A32 2.09242 -0.00007 -0.00025 -0.00050 -0.00075 2.09168 A33 2.08660 0.00010 0.00041 0.00038 0.00079 2.08738 A34 2.09696 0.00012 -0.00006 0.00038 0.00032 2.09728 A35 2.08907 -0.00006 0.00010 -0.00026 -0.00016 2.08891 A36 2.09715 -0.00005 -0.00003 -0.00012 -0.00015 2.09699 A37 2.08594 -0.00005 0.00006 -0.00027 -0.00021 2.08573 A38 2.09832 0.00001 0.00011 -0.00000 0.00010 2.09842 A39 2.09892 0.00003 -0.00017 0.00027 0.00010 2.09903 A40 2.10113 0.00002 -0.00004 0.00008 0.00004 2.10118 A41 2.09561 0.00001 -0.00000 0.00010 0.00010 2.09571 A42 2.08644 -0.00004 0.00004 -0.00019 -0.00015 2.08629 A43 2.10008 0.00002 0.00003 0.00015 0.00018 2.10026 A44 2.08977 -0.00011 0.00020 -0.00064 -0.00044 2.08933 A45 2.09328 0.00009 -0.00025 0.00052 0.00027 2.09355 A46 1.89485 0.00001 0.00054 -0.00059 -0.00005 1.89480 D1 -1.39074 0.00009 -0.04946 0.00603 -0.04343 -1.43417 D2 1.74862 0.00000 -0.04007 0.00193 -0.03814 1.71048 D3 0.77963 -0.00012 -0.04937 0.00781 -0.04157 0.73806 D4 -2.36419 -0.00022 -0.03999 0.00371 -0.03628 -2.40047 D5 2.86059 0.00001 -0.04928 0.00676 -0.04252 2.81807 D6 -0.28324 -0.00009 -0.03989 0.00266 -0.03723 -0.32046 D7 -0.97996 0.00018 0.00195 0.01078 0.01273 -0.96723 D8 2.18179 0.00020 0.00200 0.01386 0.01586 2.19765 D9 3.10448 -0.00006 0.00222 0.00867 0.01089 3.11537 D10 -0.01695 -0.00003 0.00227 0.01175 0.01402 -0.00294 D11 1.00767 0.00006 0.00199 0.00969 0.01168 1.01935 D12 -2.11377 0.00009 0.00204 0.01277 0.01481 -2.09896 D13 1.20184 0.00013 -0.00071 -0.00403 -0.00474 1.19710 D14 -2.89740 -0.00017 0.00215 -0.00361 -0.00146 -2.89886 D15 -0.81907 -0.00008 0.00079 -0.00369 -0.00291 -0.82198 D16 0.16836 0.00008 0.09351 0.00337 0.09687 0.26524 D17 -2.98663 -0.00007 0.08863 -0.00064 0.08799 -2.89864 D18 -2.97091 0.00017 0.08377 0.00762 0.09139 -2.87952 D19 0.15728 0.00002 0.07889 0.00361 0.08251 0.23978 D20 3.12321 -0.00022 -0.00724 -0.00780 -0.01503 3.10818 D21 -0.02526 -0.00005 -0.00079 -0.00278 -0.00355 -0.02881 D22 -0.00483 -0.00007 -0.00230 -0.00375 -0.00606 -0.01088 D23 3.12989 0.00010 0.00415 0.00127 0.00543 3.13532 D24 -3.12985 0.00014 0.00116 0.00669 0.00786 -3.12199 D25 0.01308 0.00015 0.00515 0.00447 0.00963 0.02271 D26 -0.00106 -0.00001 -0.00350 0.00283 -0.00068 -0.00173 D27 -3.14131 -0.00000 0.00048 0.00061 0.00109 -3.14022 D28 0.00741 0.00010 0.00598 0.00179 0.00777 0.01518 D29 -3.13992 0.00014 0.00409 0.00466 0.00874 -3.13117 D30 -3.12736 -0.00008 -0.00045 -0.00318 -0.00361 -3.13097 D31 0.00850 -0.00004 -0.00234 -0.00032 -0.00264 0.00586 D32 -0.00408 -0.00003 -0.00386 0.00115 -0.00271 -0.00679 D33 3.13696 -0.00005 -0.00392 -0.00026 -0.00417 3.13279 D34 -3.13991 -0.00007 -0.00196 -0.00173 -0.00369 3.13959 D35 0.00113 -0.00009 -0.00202 -0.00313 -0.00515 -0.00402 D36 -0.00180 -0.00005 -0.00193 -0.00208 -0.00401 -0.00581 D37 -3.13996 -0.00007 -0.00125 -0.00277 -0.00403 3.13920 D38 3.14035 -0.00003 -0.00187 -0.00068 -0.00255 3.13780 D39 0.00218 -0.00005 -0.00119 -0.00137 -0.00256 -0.00038 D40 0.00436 0.00008 0.00563 0.00007 0.00570 0.01006 D41 -3.13860 0.00007 0.00157 0.00233 0.00390 -3.13470 D42 -3.14065 0.00010 0.00495 0.00076 0.00571 -3.13494 D43 -0.00043 0.00008 0.00089 0.00302 0.00391 0.00349 D44 -3.13023 0.00009 -0.00024 0.00337 0.00313 -3.12710 D45 0.00774 0.00009 -0.00038 0.00395 0.00357 0.01131 D46 -0.00823 0.00006 -0.00028 0.00034 0.00006 -0.00817 D47 3.12973 0.00005 -0.00042 0.00092 0.00050 3.13024 D48 3.12732 -0.00005 -0.00016 -0.00240 -0.00255 3.12477 D49 -0.00248 -0.00011 0.00205 -0.00604 -0.00399 -0.00646 D50 0.00588 -0.00003 -0.00009 0.00064 0.00055 0.00643 D51 -3.12392 -0.00009 0.00211 -0.00300 -0.00089 -3.12481 D52 0.00346 -0.00003 0.00006 -0.00027 -0.00022 0.00324 D53 -3.14157 -0.00002 0.00006 -0.00041 -0.00035 3.14126 D54 -3.13452 -0.00002 0.00020 -0.00085 -0.00065 -3.13518 D55 0.00363 -0.00001 0.00020 -0.00099 -0.00079 0.00285 D56 0.00373 -0.00002 0.00053 -0.00076 -0.00023 0.00350 D57 3.14086 0.00001 0.00049 -0.00049 -0.00000 3.14086 D58 -3.13441 -0.00002 0.00053 -0.00063 -0.00010 -3.13451 D59 0.00272 0.00000 0.00048 -0.00035 0.00013 0.00286 D60 -0.00608 0.00004 -0.00090 0.00174 0.00084 -0.00524 D61 3.13357 0.00004 -0.00084 0.00137 0.00052 3.13409 D62 3.13998 0.00001 -0.00086 0.00147 0.00061 3.14059 D63 -0.00356 0.00002 -0.00080 0.00109 0.00029 -0.00327 D64 0.00124 -0.00001 0.00069 -0.00169 -0.00100 0.00024 D65 3.13102 0.00005 -0.00152 0.00195 0.00043 3.13145 D66 -3.13841 -0.00001 0.00063 -0.00131 -0.00069 -3.13910 D67 -0.00863 0.00004 -0.00158 0.00232 0.00075 -0.00789 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.314542 0.001800 NO RMS Displacement 0.060235 0.001200 NO Predicted change in Energy=-3.559484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083472 0.045148 0.090035 2 6 0 -0.033068 0.136246 1.636105 3 6 0 1.257240 0.096442 2.381249 4 6 0 2.501671 0.285290 1.767663 5 6 0 3.665826 0.275309 2.526978 6 6 0 3.604193 0.059442 3.900457 7 6 0 2.370781 -0.139567 4.519553 8 6 0 1.207164 -0.115120 3.766388 9 1 0 0.243718 -0.261935 4.236674 10 1 0 2.320428 -0.309986 5.588071 11 1 0 4.514297 0.044155 4.488181 12 1 0 4.622728 0.431967 2.044351 13 1 0 2.565751 0.444057 0.702405 14 8 0 -1.096659 0.239275 2.226073 15 6 0 0.182722 1.394676 -0.558239 16 6 0 -0.608944 2.490904 -0.203139 17 6 0 -0.400754 3.732949 -0.791243 18 6 0 0.600079 3.896290 -1.746379 19 6 0 1.385029 2.807169 -2.108981 20 6 0 1.178738 1.562055 -1.518726 21 1 0 1.787106 0.717578 -1.812852 22 1 0 2.161545 2.922143 -2.856047 23 1 0 0.762828 4.863784 -2.205953 24 1 0 -1.022798 4.572875 -0.505727 25 1 0 -1.394160 2.372759 0.534628 26 8 0 0.807155 -0.931090 -0.436375 27 1 0 0.486810 -1.805792 -0.186007 28 1 0 -1.117929 -0.238397 -0.125364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549572 0.000000 3 C 2.655146 1.490543 0.000000 4 C 3.091127 2.542523 1.400271 0.000000 5 C 4.477600 3.807205 2.419611 1.389934 0.000000 6 C 5.302678 4.285191 2.795988 2.411508 1.391705 7 C 5.067357 3.764152 2.422399 2.787568 2.412389 8 C 3.899615 2.477794 1.402097 2.414742 2.780934 9 H 4.170848 2.645396 2.144357 3.390254 3.862968 10 H 6.011094 4.621266 3.402831 3.870752 3.394548 11 H 6.362639 5.368552 3.879474 3.392643 2.149338 12 H 5.110508 4.683006 3.398909 2.144050 1.083112 13 H 2.748182 2.778561 2.156746 1.078929 2.137220 14 O 2.372107 1.220615 2.363329 3.627704 4.772117 15 C 1.520639 2.538771 3.388303 3.466711 4.785767 16 C 2.518688 3.042838 3.986872 4.292403 5.534985 17 C 3.804891 4.354708 5.102729 5.182512 6.285137 18 C 4.320990 5.097059 5.648719 5.385525 6.385287 19 C 3.823732 4.813574 5.246574 4.757640 5.753648 20 C 2.546034 3.668019 4.167012 3.765718 4.920268 21 H 2.751764 3.942878 4.272827 3.676624 4.749665 22 H 4.690054 5.723372 6.019271 5.333609 6.184299 23 H 5.404353 6.143653 6.634336 6.306807 7.202926 24 H 4.662357 5.025006 5.794106 5.997797 7.046245 25 H 2.708014 2.840389 3.952411 4.588617 5.828569 26 O 1.422450 2.477974 3.032722 3.034592 4.290555 27 H 1.956374 2.713279 3.286771 3.499874 4.668770 28 H 1.094027 2.102393 3.469389 4.118168 5.493917 6 7 8 9 10 6 C 0.000000 7 C 1.394342 0.000000 8 C 2.407114 1.386312 0.000000 9 H 3.392509 2.149277 1.082105 0.000000 10 H 2.152341 1.083194 2.143795 2.478166 0.000000 11 H 1.083486 2.151604 3.388729 4.288916 2.479564 12 H 2.149725 3.394781 3.864038 4.946060 4.290575 13 H 3.384351 3.866426 3.398004 4.287344 4.949596 14 O 4.993387 4.174532 2.793880 2.467861 4.825060 15 C 5.776616 5.738073 4.693758 5.073389 6.727019 16 C 6.364120 6.172678 5.083970 5.293117 7.068544 17 C 7.179576 7.133187 6.177786 6.454022 8.027815 18 C 7.458744 7.660643 6.844748 7.294845 8.628240 19 C 6.970512 7.320685 6.564402 7.140681 8.356808 20 C 6.124396 6.385710 5.544921 6.109487 7.437375 21 H 6.031323 6.416754 5.670771 6.319673 7.490927 22 H 7.478412 7.988575 7.347956 8.007691 9.042955 23 H 8.273047 8.535307 7.788182 8.249237 9.483714 24 H 7.822697 7.679644 6.723169 6.889835 8.494343 25 H 6.454748 6.030439 4.837427 4.830052 6.821478 26 O 5.254778 5.256678 4.299887 4.754221 6.242573 27 H 5.467757 5.335537 4.358751 4.690704 6.240158 28 H 6.212438 5.810002 4.535084 4.569684 6.668640 11 12 13 14 15 11 H 0.000000 12 H 2.476784 0.000000 13 H 4.276547 2.456037 0.000000 14 O 6.052936 5.725516 3.971995 0.000000 15 C 6.786222 5.235832 2.858624 3.274776 0.000000 16 C 7.364962 6.054818 3.884363 3.347950 1.398050 17 C 8.101682 6.646236 4.674179 4.668430 2.421209 18 C 8.308417 6.523256 4.666726 5.659775 2.800703 19 C 7.806991 5.777062 3.857758 5.616542 2.417742 20 C 7.036541 5.082684 2.847305 4.577192 1.393771 21 H 6.898847 4.795867 2.647191 4.985759 2.146291 22 H 8.231400 6.022649 4.355098 6.606180 3.395412 23 H 9.061665 7.252925 5.589550 6.669830 3.884095 24 H 8.723981 7.451307 5.602178 5.123307 3.399556 25 H 7.480832 6.499913 4.407827 2.738841 2.153500 26 O 6.240614 4.750844 2.506095 3.476045 2.411215 27 H 6.441351 5.204602 3.189529 3.536637 3.236360 28 H 7.286056 6.173507 3.836723 2.399558 2.132135 16 17 18 19 20 16 C 0.000000 17 C 1.389924 0.000000 18 C 2.412144 1.393066 0.000000 19 C 2.776362 2.404688 1.390616 0.000000 20 C 2.406104 2.781512 2.415643 1.393293 0.000000 21 H 3.387760 3.863015 3.393769 2.148430 1.081556 22 H 3.859987 3.389130 2.149070 1.083654 2.145735 23 H 3.394640 2.152699 1.083392 2.150861 3.398041 24 H 2.144164 1.083482 2.151909 3.389066 3.864966 25 H 1.083892 2.143573 3.391332 3.860216 3.390178 26 O 3.710765 4.830967 5.006256 4.135956 2.743233 27 H 4.434249 5.641962 5.912811 5.077798 3.687451 28 H 2.777444 4.090150 4.761815 4.413049 3.233846 21 22 23 24 25 21 H 0.000000 22 H 2.467503 0.000000 23 H 4.288905 2.479718 0.000000 24 H 4.946458 4.288235 2.482711 0.000000 25 H 4.286111 4.943839 4.285859 2.461860 0.000000 26 O 2.360742 4.747272 6.059203 5.800618 4.087059 27 H 3.271818 5.682185 6.974211 6.562661 4.638712 28 H 3.492955 5.310423 5.822229 4.827221 2.707403 26 27 28 26 O 0.000000 27 H 0.964577 0.000000 28 H 2.069419 2.244012 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634777 1.171248 1.010233 2 6 0 0.597340 1.378256 0.093604 3 6 0 1.654411 0.336515 -0.044584 4 6 0 1.481540 -0.989332 0.371354 5 6 0 2.493785 -1.921933 0.177630 6 6 0 3.693701 -1.540083 -0.415022 7 6 0 3.879569 -0.219992 -0.823680 8 6 0 2.865639 0.708386 -0.645012 9 1 0 2.995895 1.734195 -0.963920 10 1 0 4.813435 0.080129 -1.283170 11 1 0 4.483808 -2.267734 -0.557138 12 1 0 2.346621 -2.947268 0.494112 13 1 0 0.560452 -1.297622 0.841080 14 8 0 0.672876 2.434701 -0.513124 15 6 0 -1.714276 0.353100 0.319102 16 6 0 -2.210595 0.781713 -0.915605 17 6 0 -3.209477 0.064295 -1.563241 18 6 0 -3.729747 -1.090715 -0.983669 19 6 0 -3.245154 -1.516888 0.248142 20 6 0 -2.242429 -0.799799 0.897443 21 1 0 -1.877337 -1.132386 1.859658 22 1 0 -3.648121 -2.410182 0.710688 23 1 0 -4.508830 -1.650353 -1.487230 24 1 0 -3.583992 0.409462 -2.519553 25 1 0 -1.816603 1.682399 -1.372067 26 8 0 -0.301781 0.579440 2.260130 27 1 0 0.210226 1.215071 2.774163 28 1 0 -1.021502 2.182540 1.167166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9467158 0.3404048 0.3144474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.2620504311 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999879 -0.015438 -0.001111 0.001201 Ang= -1.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2136 1120. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1606. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1274 1272. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368782852 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779190 -0.001586730 0.000459589 2 6 -0.000326509 0.000580584 -0.000427604 3 6 0.000211567 -0.000383739 0.000186235 4 6 -0.000164583 -0.000033540 0.000014811 5 6 0.000003984 -0.000035811 0.000007281 6 6 -0.000070873 -0.000075602 0.000107155 7 6 0.000232068 0.000144465 0.000058852 8 6 -0.000281713 0.000179538 -0.000267806 9 1 -0.000018278 0.000004176 0.000080285 10 1 -0.000008820 -0.000081415 -0.000016851 11 1 0.000000685 0.000023871 -0.000003597 12 1 0.000003118 0.000030166 0.000012493 13 1 -0.000091221 0.000040235 -0.000355988 14 8 0.000150985 -0.000016369 0.000039394 15 6 -0.000447039 0.000828023 0.000572750 16 6 0.000099885 0.000268200 0.000024765 17 6 0.000045538 -0.000153936 -0.000079895 18 6 0.000059542 0.000000490 -0.000061974 19 6 -0.000092159 0.000143755 0.000027895 20 6 0.000157175 -0.000466538 -0.000249610 21 1 0.000003225 0.000051588 0.000155497 22 1 0.000018730 -0.000018244 0.000005634 23 1 -0.000016292 0.000002787 0.000003303 24 1 -0.000008854 -0.000000111 0.000015524 25 1 0.000131106 0.000016067 -0.000010797 26 8 -0.000251594 0.000679180 -0.000133271 27 1 0.000026449 0.000058648 0.000028732 28 1 -0.000145313 -0.000199736 -0.000192802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586730 RMS 0.000289518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929949 RMS 0.000192399 Search for a local minimum. Step number 8 out of a maximum of 152 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 6 7 8 DE= -3.71D-05 DEPred=-3.56D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4180D+00 6.2892D-01 Trust test= 1.04D+00 RLast= 2.10D-01 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00131 0.00441 0.00930 0.01419 0.01464 Eigenvalues --- 0.01785 0.02064 0.02157 0.02161 0.02170 Eigenvalues --- 0.02176 0.02182 0.02185 0.02192 0.02198 Eigenvalues --- 0.02199 0.02202 0.02205 0.02208 0.02218 Eigenvalues --- 0.02245 0.02320 0.03986 0.05947 0.06658 Eigenvalues --- 0.08027 0.15961 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16057 0.16102 0.20304 0.21235 0.21991 Eigenvalues --- 0.22002 0.22021 0.22071 0.23501 0.23599 Eigenvalues --- 0.24939 0.25444 0.27355 0.29741 0.31227 Eigenvalues --- 0.33318 0.34611 0.35250 0.35553 0.35574 Eigenvalues --- 0.35577 0.35589 0.35611 0.35620 0.35679 Eigenvalues --- 0.35845 0.35898 0.40274 0.42310 0.42395 Eigenvalues --- 0.42521 0.42682 0.44472 0.46160 0.46376 Eigenvalues --- 0.46558 0.46707 0.46967 0.47062 0.47196 Eigenvalues --- 0.47900 0.54548 0.95227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.46462165D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14374 -0.06902 -0.48275 0.18632 0.22172 Iteration 1 RMS(Cart)= 0.01858457 RMS(Int)= 0.00008223 Iteration 2 RMS(Cart)= 0.00015467 RMS(Int)= 0.00001912 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92827 -0.00055 -0.00087 -0.00109 -0.00196 2.92631 R2 2.87359 0.00042 0.00074 0.00112 0.00186 2.87545 R3 2.68804 -0.00061 -0.00063 -0.00099 -0.00162 2.68642 R4 2.06741 0.00023 0.00042 0.00028 0.00070 2.06811 R5 2.81672 -0.00025 -0.00019 -0.00033 -0.00052 2.81620 R6 2.30663 -0.00011 -0.00002 -0.00014 -0.00016 2.30647 R7 2.64613 -0.00014 -0.00014 -0.00007 -0.00021 2.64592 R8 2.64958 -0.00017 -0.00006 -0.00035 -0.00040 2.64918 R9 2.62659 0.00006 -0.00000 0.00020 0.00020 2.62679 R10 2.03888 0.00035 0.00035 0.00053 0.00087 2.03975 R11 2.62994 0.00011 0.00015 0.00009 0.00024 2.63018 R12 2.04678 0.00000 -0.00003 0.00004 0.00001 2.04679 R13 2.63492 -0.00005 -0.00009 -0.00013 -0.00022 2.63471 R14 2.04749 -0.00000 0.00001 -0.00000 0.00001 2.04750 R15 2.61975 0.00016 0.00014 0.00027 0.00041 2.62016 R16 2.04694 -0.00000 -0.00003 0.00002 -0.00000 2.04694 R17 2.04488 0.00005 0.00006 0.00012 0.00018 2.04507 R18 2.64193 -0.00002 0.00017 -0.00027 -0.00009 2.64184 R19 2.63385 0.00012 0.00003 0.00035 0.00037 2.63422 R20 2.62657 -0.00004 -0.00000 -0.00013 -0.00013 2.62644 R21 2.04826 -0.00010 -0.00033 0.00003 -0.00031 2.04795 R22 2.63251 0.00002 0.00004 -0.00002 0.00002 2.63253 R23 2.04748 0.00001 0.00003 0.00001 0.00003 2.04752 R24 2.62788 -0.00008 -0.00010 -0.00008 -0.00018 2.62770 R25 2.04732 -0.00000 0.00002 -0.00002 -0.00001 2.04731 R26 2.63294 0.00006 0.00011 0.00005 0.00016 2.63310 R27 2.04781 0.00001 0.00000 0.00004 0.00004 2.04785 R28 2.04384 -0.00008 -0.00006 -0.00025 -0.00030 2.04354 R29 1.82279 -0.00006 -0.00008 0.00003 -0.00005 1.82274 A1 1.94710 -0.00054 -0.00150 -0.00197 -0.00347 1.94363 A2 1.97058 0.00060 0.00329 0.00025 0.00354 1.97412 A3 1.81567 0.00010 -0.00002 0.00202 0.00200 1.81767 A4 1.91953 -0.00032 -0.00209 -0.00033 -0.00243 1.91710 A5 1.88767 0.00026 0.00092 0.00024 0.00116 1.88883 A6 1.91909 -0.00008 -0.00053 -0.00007 -0.00060 1.91849 A7 2.12395 -0.00061 0.00023 -0.00187 -0.00151 2.12244 A8 2.04751 0.00043 -0.00041 0.00176 0.00148 2.04899 A9 2.11172 0.00018 -0.00019 0.00010 0.00003 2.11175 A10 2.14917 -0.00046 0.00005 -0.00118 -0.00115 2.14802 A11 2.05667 0.00020 -0.00029 0.00045 0.00014 2.05681 A12 2.07714 0.00027 0.00017 0.00076 0.00093 2.07807 A13 2.09902 -0.00013 -0.00014 -0.00052 -0.00066 2.09835 A14 2.10049 -0.00005 0.00046 -0.00089 -0.00045 2.10004 A15 2.08367 0.00018 -0.00029 0.00142 0.00111 2.08478 A16 2.09805 -0.00001 0.00006 0.00007 0.00013 2.09819 A17 2.08921 0.00001 -0.00007 0.00012 0.00004 2.08925 A18 2.09592 -0.00001 0.00001 -0.00019 -0.00017 2.09574 A19 2.09382 0.00002 -0.00001 0.00011 0.00010 2.09392 A20 2.09477 -0.00002 -0.00001 -0.00006 -0.00007 2.09470 A21 2.09459 -0.00000 0.00002 -0.00004 -0.00002 2.09457 A22 2.09295 -0.00001 -0.00005 0.00006 -0.00001 2.09294 A23 2.09620 0.00002 0.00007 0.00002 0.00009 2.09630 A24 2.09403 -0.00001 -0.00001 -0.00008 -0.00009 2.09394 A25 2.10528 -0.00014 -0.00005 -0.00043 -0.00048 2.10480 A26 2.07330 0.00013 0.00015 0.00057 0.00072 2.07402 A27 2.10460 0.00001 -0.00011 -0.00013 -0.00024 2.10436 A28 2.08113 0.00090 0.00244 0.00155 0.00399 2.08512 A29 2.12405 -0.00093 -0.00246 -0.00166 -0.00412 2.11993 A30 2.07777 0.00003 0.00001 0.00012 0.00013 2.07790 A31 2.10412 -0.00008 -0.00021 -0.00013 -0.00033 2.10379 A32 2.09168 0.00002 -0.00014 0.00018 0.00005 2.09172 A33 2.08738 0.00005 0.00034 -0.00005 0.00029 2.08767 A34 2.09728 0.00010 0.00026 0.00020 0.00046 2.09774 A35 2.08891 -0.00007 -0.00016 -0.00019 -0.00035 2.08856 A36 2.09699 -0.00003 -0.00011 -0.00000 -0.00011 2.09688 A37 2.08573 -0.00002 -0.00012 -0.00005 -0.00017 2.08556 A38 2.09842 -0.00000 0.00006 -0.00009 -0.00004 2.09838 A39 2.09903 0.00003 0.00007 0.00015 0.00022 2.09924 A40 2.10118 -0.00000 0.00002 -0.00000 0.00002 2.10119 A41 2.09571 0.00002 0.00007 0.00008 0.00016 2.09587 A42 2.08629 -0.00002 -0.00009 -0.00008 -0.00017 2.08612 A43 2.10026 -0.00003 0.00005 -0.00013 -0.00008 2.10018 A44 2.08933 -0.00005 -0.00033 -0.00010 -0.00043 2.08890 A45 2.09355 0.00008 0.00029 0.00024 0.00053 2.09408 A46 1.89480 -0.00003 0.00017 -0.00049 -0.00032 1.89448 D1 -1.43417 0.00012 0.00489 -0.00133 0.00357 -1.43060 D2 1.71048 0.00010 -0.00438 0.00220 -0.00219 1.70830 D3 0.73806 -0.00027 0.00343 -0.00312 0.00033 0.73840 D4 -2.40047 -0.00028 -0.00584 0.00041 -0.00542 -2.40589 D5 2.81807 0.00001 0.00454 -0.00181 0.00273 2.82080 D6 -0.32046 -0.00000 -0.00473 0.00172 -0.00303 -0.32349 D7 -0.96723 0.00012 0.01142 0.00250 0.01391 -0.95332 D8 2.19765 0.00011 0.01208 0.00235 0.01442 2.21207 D9 3.11537 -0.00003 0.00979 0.00388 0.01368 3.12905 D10 -0.00294 -0.00003 0.01045 0.00373 0.01418 0.01125 D11 1.01935 0.00010 0.01111 0.00401 0.01513 1.03447 D12 -2.09896 0.00010 0.01177 0.00386 0.01563 -2.08333 D13 1.19710 0.00029 0.00069 0.00013 0.00082 1.19792 D14 -2.89886 -0.00022 -0.00047 -0.00253 -0.00300 -2.90186 D15 -0.82198 -0.00015 -0.00095 -0.00248 -0.00343 -0.82541 D16 0.26524 -0.00008 -0.02171 0.00029 -0.02142 0.24382 D17 -2.89864 -0.00014 -0.02760 0.00234 -0.02524 -2.92388 D18 -2.87952 -0.00007 -0.01208 -0.00337 -0.01546 -2.89499 D19 0.23978 -0.00013 -0.01796 -0.00131 -0.01928 0.22050 D20 3.10818 -0.00004 -0.00646 0.00399 -0.00246 3.10571 D21 -0.02881 -0.00003 -0.00157 -0.00089 -0.00245 -0.03125 D22 -0.01088 0.00003 -0.00051 0.00192 0.00141 -0.00947 D23 3.13532 0.00003 0.00439 -0.00297 0.00143 3.13674 D24 -3.12199 0.00004 0.00343 -0.00078 0.00267 -3.11932 D25 0.02271 0.00004 0.00472 -0.00246 0.00227 0.02498 D26 -0.00173 -0.00003 -0.00218 0.00117 -0.00102 -0.00275 D27 -3.14022 -0.00002 -0.00089 -0.00052 -0.00141 3.14155 D28 0.01518 -0.00000 0.00250 -0.00330 -0.00080 0.01438 D29 -3.13117 0.00001 0.00307 -0.00258 0.00048 -3.13069 D30 -3.13097 -0.00001 -0.00237 0.00153 -0.00082 -3.13179 D31 0.00586 0.00001 -0.00180 0.00225 0.00046 0.00632 D32 -0.00679 -0.00002 -0.00181 0.00159 -0.00023 -0.00701 D33 3.13279 0.00000 -0.00163 0.00232 0.00069 3.13348 D34 3.13959 -0.00003 -0.00239 0.00087 -0.00152 3.13807 D35 -0.00402 -0.00001 -0.00220 0.00160 -0.00060 -0.00462 D36 -0.00581 0.00001 -0.00087 0.00148 0.00061 -0.00520 D37 3.13920 -0.00002 -0.00120 0.00024 -0.00096 3.13823 D38 3.13780 -0.00001 -0.00105 0.00075 -0.00030 3.13749 D39 -0.00038 -0.00004 -0.00139 -0.00050 -0.00188 -0.00226 D40 0.01006 0.00001 0.00288 -0.00286 0.00001 0.01007 D41 -3.13470 0.00001 0.00156 -0.00115 0.00042 -3.13428 D42 -3.13494 0.00004 0.00321 -0.00162 0.00159 -3.13336 D43 0.00349 0.00004 0.00190 0.00010 0.00200 0.00548 D44 -3.12710 0.00007 0.00246 0.00064 0.00311 -3.12399 D45 0.01131 0.00006 0.00204 0.00097 0.00302 0.01433 D46 -0.00817 0.00006 0.00179 0.00076 0.00255 -0.00562 D47 3.13024 0.00005 0.00138 0.00109 0.00246 3.13270 D48 3.12477 -0.00003 -0.00193 -0.00013 -0.00205 3.12272 D49 -0.00646 -0.00007 -0.00274 -0.00172 -0.00445 -0.01092 D50 0.00643 -0.00004 -0.00131 -0.00029 -0.00160 0.00482 D51 -3.12481 -0.00008 -0.00211 -0.00188 -0.00400 -3.12881 D52 0.00324 -0.00003 -0.00101 -0.00046 -0.00146 0.00178 D53 3.14126 -0.00002 -0.00059 -0.00012 -0.00070 3.14056 D54 -3.13518 -0.00002 -0.00059 -0.00078 -0.00137 -3.13655 D55 0.00285 -0.00001 -0.00017 -0.00044 -0.00061 0.00223 D56 0.00350 -0.00001 -0.00028 -0.00032 -0.00060 0.00290 D57 3.14086 0.00001 0.00049 -0.00011 0.00038 3.14124 D58 -3.13451 -0.00003 -0.00070 -0.00066 -0.00137 -3.13587 D59 0.00286 -0.00000 0.00007 -0.00045 -0.00039 0.00247 D60 -0.00524 0.00003 0.00076 0.00079 0.00155 -0.00368 D61 3.13409 0.00004 0.00089 0.00084 0.00172 3.13581 D62 3.14059 0.00001 -0.00001 0.00058 0.00057 3.14116 D63 -0.00327 0.00001 0.00011 0.00063 0.00074 -0.00253 D64 0.00024 -0.00000 0.00004 -0.00048 -0.00044 -0.00020 D65 3.13145 0.00004 0.00085 0.00111 0.00196 3.13341 D66 -3.13910 -0.00001 -0.00008 -0.00053 -0.00061 -3.13971 D67 -0.00789 0.00003 0.00072 0.00106 0.00179 -0.00610 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.086026 0.001800 NO RMS Displacement 0.018592 0.001200 NO Predicted change in Energy=-7.278711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079690 0.036014 0.082860 2 6 0 -0.035337 0.121441 1.628402 3 6 0 1.253541 0.088239 2.375793 4 6 0 2.498636 0.264156 1.759962 5 6 0 3.661893 0.264446 2.520905 6 6 0 3.598156 0.072756 3.897997 7 6 0 2.363682 -0.111982 4.519138 8 6 0 1.200767 -0.098209 3.764220 9 1 0 0.236447 -0.233776 4.236312 10 1 0 2.311762 -0.264463 5.590286 11 1 0 4.507551 0.066071 4.486984 12 1 0 4.619726 0.411383 2.037057 13 1 0 2.563238 0.404867 0.691732 14 8 0 -1.100389 0.220466 2.216240 15 6 0 0.184249 1.392044 -0.554996 16 6 0 -0.599405 2.489580 -0.186607 17 6 0 -0.391355 3.733609 -0.770390 18 6 0 0.602105 3.898454 -1.732953 19 6 0 1.380581 2.808649 -2.106903 20 6 0 1.173969 1.560981 -1.521981 21 1 0 1.778131 0.716197 -1.823220 22 1 0 2.152454 2.924841 -2.858609 23 1 0 0.764573 4.867830 -2.188633 24 1 0 -1.007604 4.574413 -0.474997 25 1 0 -1.377973 2.370809 0.557836 26 8 0 0.817680 -0.930052 -0.448521 27 1 0 0.502529 -1.808419 -0.204570 28 1 0 -1.111893 -0.251719 -0.139571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548536 0.000000 3 C 2.652880 1.490270 0.000000 4 C 3.084232 2.541396 1.400162 0.000000 5 C 4.471654 3.806117 2.419146 1.390037 0.000000 6 C 5.299356 4.284357 2.795455 2.411799 1.391830 7 C 5.066807 3.763793 2.422071 2.787964 2.412464 8 C 3.899999 2.477482 1.401883 2.415124 2.781096 9 H 4.174194 2.645986 2.144693 3.390832 3.863228 10 H 6.011744 4.621074 3.402528 3.871143 3.394657 11 H 6.359245 5.367718 3.878943 3.392879 2.149409 12 H 5.103362 4.681953 3.398583 2.144174 1.083117 13 H 2.737124 2.776738 2.156761 1.079392 2.138372 14 O 2.372163 1.220531 2.363034 3.628096 4.772221 15 C 1.521625 2.535720 3.381244 3.462304 4.777725 16 C 2.522440 3.036530 3.970609 4.282464 5.517291 17 C 3.807543 4.350713 5.088503 5.176082 6.268695 18 C 4.322091 5.096162 5.641267 5.385667 6.376804 19 C 3.822952 4.814396 5.245124 4.762051 5.752735 20 C 2.544151 3.668734 4.167486 3.769303 4.920945 21 H 2.747234 3.944122 4.277994 3.682751 4.756476 22 H 4.688287 5.725272 6.021072 5.341374 6.188318 23 H 5.405452 6.143112 6.627032 6.308105 7.194814 24 H 4.665758 5.019816 5.776291 5.988913 7.025343 25 H 2.713376 2.829919 3.929371 4.572876 5.804366 26 O 1.421592 2.479291 3.033750 3.021447 4.281807 27 H 1.955384 2.715408 3.289316 3.484163 4.659031 28 H 1.094398 2.103318 3.469568 4.112210 5.489407 6 7 8 9 10 6 C 0.000000 7 C 1.394227 0.000000 8 C 2.407198 1.386530 0.000000 9 H 3.392566 2.149407 1.082202 0.000000 10 H 2.152294 1.083192 2.143938 2.478128 0.000000 11 H 1.083489 2.151490 3.388835 4.288948 2.479520 12 H 2.149737 3.394756 3.864202 4.946320 4.290560 13 H 3.385482 3.867297 3.398469 4.287874 4.950461 14 O 4.992640 4.172967 2.791615 2.464581 4.823082 15 C 5.764064 5.723535 4.680789 5.059906 6.710798 16 C 6.335973 6.139385 5.054335 5.260944 7.030799 17 C 7.149258 7.096330 6.146573 6.418827 7.984336 18 C 7.437734 7.633832 6.822801 7.269192 8.595501 19 C 6.961435 7.307598 6.553795 7.127536 8.340134 20 C 6.121084 6.380387 5.540537 6.103936 7.430421 21 H 6.038115 6.422947 5.675922 6.324331 7.497101 22 H 7.475037 7.981106 7.342097 7.999115 9.032212 23 H 8.250394 8.505872 7.764551 8.221023 9.447000 24 H 7.784666 7.633429 6.684404 6.845639 8.439228 25 H 6.418691 5.988000 4.798629 4.787630 6.773799 26 O 5.256320 5.266592 4.311137 4.771823 6.256395 27 H 5.472914 5.353055 4.377630 4.719293 6.263982 28 H 6.212230 5.814010 4.539993 4.578940 6.674791 11 12 13 14 15 11 H 0.000000 12 H 2.476684 0.000000 13 H 4.277741 2.457455 0.000000 14 O 6.052199 5.726105 3.972442 0.000000 15 C 6.772792 5.230096 2.861545 3.271488 0.000000 16 C 7.334633 6.041764 3.888421 3.342684 1.398001 17 C 8.067843 6.635502 4.684864 4.665282 2.420876 18 C 8.284159 6.520271 4.682980 5.658817 2.800764 19 C 7.796090 5.780256 3.874172 5.616357 2.417932 20 C 7.032438 5.085428 2.857831 4.576460 1.393968 21 H 6.905872 4.803053 2.652980 4.984864 2.146072 22 H 8.226590 6.030958 4.373092 6.606718 3.395575 23 H 9.034967 7.251109 5.608007 6.669256 3.884152 24 H 8.681206 7.436940 5.612244 5.119396 3.399174 25 H 7.442407 6.480729 4.406360 2.729712 2.153349 26 O 6.242325 4.736360 2.475714 3.479028 2.409295 27 H 6.447061 5.186880 3.154127 3.542039 3.235285 28 H 7.285887 6.166756 3.824756 2.402694 2.134131 16 17 18 19 20 16 C 0.000000 17 C 1.389854 0.000000 18 C 2.412413 1.393077 0.000000 19 C 2.776631 2.404491 1.390518 0.000000 20 C 2.406320 2.781267 2.415641 1.393376 0.000000 21 H 3.387634 3.862628 3.393810 2.148692 1.081395 22 H 3.860281 3.389060 2.149095 1.083675 2.145721 23 H 3.394793 2.152682 1.083388 2.150901 3.398129 24 H 2.143904 1.083500 2.151868 3.388874 3.864740 25 H 1.083730 2.143554 3.391478 3.860331 3.390261 26 O 3.710878 4.828571 5.001071 4.128556 2.735782 27 H 4.437046 5.642097 5.908830 5.070223 3.679573 28 H 2.789189 4.098773 4.764514 4.410064 3.228328 21 22 23 24 25 21 H 0.000000 22 H 2.467844 0.000000 23 H 4.289159 2.479978 0.000000 24 H 4.946095 4.288200 2.482590 0.000000 25 H 4.285810 4.943983 4.285874 2.461664 0.000000 26 O 2.349979 4.738179 6.053615 5.799267 4.090151 27 H 3.258969 5.671854 6.969755 6.564616 4.645804 28 H 3.481921 5.304683 5.824909 4.838898 2.726688 26 27 28 26 O 0.000000 27 H 0.964552 0.000000 28 H 2.068535 2.243635 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635119 1.175525 1.013093 2 6 0 0.598313 1.383499 0.100210 3 6 0 1.652953 0.339627 -0.037512 4 6 0 1.483183 -0.980177 0.398093 5 6 0 2.491070 -1.917064 0.201598 6 6 0 3.682643 -1.545330 -0.414161 7 6 0 3.864465 -0.231372 -0.843492 8 6 0 2.854931 0.701498 -0.661672 9 1 0 2.982131 1.722573 -0.996915 10 1 0 4.792131 0.061088 -1.320156 11 1 0 4.469052 -2.276463 -0.558913 12 1 0 2.346737 -2.938135 0.532845 13 1 0 0.567710 -1.279812 0.885138 14 8 0 0.674937 2.438541 -0.508650 15 6 0 -1.709894 0.355785 0.314360 16 6 0 -2.191772 0.771877 -0.930256 17 6 0 -3.188016 0.051557 -1.578585 18 6 0 -3.718967 -1.094592 -0.991134 19 6 0 -3.247014 -1.509536 0.249278 20 6 0 -2.247636 -0.789100 0.900210 21 1 0 -1.890813 -1.113453 1.868140 22 1 0 -3.657028 -2.396688 0.717467 23 1 0 -4.495784 -1.656347 -1.495828 24 1 0 -3.551745 0.387368 -2.542381 25 1 0 -1.788684 1.664779 -1.393632 26 8 0 -0.310450 0.580425 2.262641 27 1 0 0.199768 1.214054 2.780862 28 1 0 -1.024223 2.186114 1.171253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9424684 0.3414091 0.3159620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7576888001 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002074 0.000692 0.000264 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1101 159. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 8.95D-15 for 2027 2025. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368806507 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147203 -0.000744144 0.000183072 2 6 0.000057154 0.000435799 -0.000212514 3 6 -0.000011558 -0.000146558 0.000111409 4 6 0.000156737 0.000117752 -0.000046212 5 6 0.000003141 0.000017281 -0.000001895 6 6 -0.000000285 -0.000009992 -0.000025681 7 6 -0.000005953 -0.000024794 0.000007067 8 6 0.000020504 0.000016774 0.000024150 9 1 0.000037137 0.000005586 -0.000016813 10 1 -0.000005198 0.000008156 0.000000547 11 1 0.000006960 0.000003458 -0.000009672 12 1 0.000009412 -0.000012456 0.000006091 13 1 0.000000901 -0.000050479 0.000106515 14 8 -0.000160250 -0.000073059 -0.000102124 15 6 -0.000233754 0.000509010 0.000287078 16 6 0.000101651 -0.000053047 -0.000027384 17 6 0.000036456 0.000004451 -0.000060269 18 6 -0.000004466 0.000012719 0.000015710 19 6 -0.000023802 -0.000009131 0.000002374 20 6 0.000070044 -0.000083496 -0.000138596 21 1 -0.000019325 0.000044436 0.000010389 22 1 0.000004424 -0.000003812 -0.000000903 23 1 -0.000012890 0.000002003 0.000000938 24 1 0.000001900 0.000004650 0.000010470 25 1 0.000012829 0.000027902 0.000007087 26 8 -0.000224906 0.000029274 -0.000033542 27 1 0.000063382 -0.000008326 0.000000834 28 1 -0.000027448 -0.000019958 -0.000098123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744144 RMS 0.000133671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351545 RMS 0.000079684 Search for a local minimum. Step number 9 out of a maximum of 152 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 6 7 8 9 DE= -2.37D-05 DEPred=-7.28D-06 R= 3.25D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 1.4180D+00 1.7208D-01 Trust test= 3.25D+00 RLast= 5.74D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00123 0.00332 0.00851 0.01396 0.01461 Eigenvalues --- 0.01746 0.02076 0.02137 0.02160 0.02168 Eigenvalues --- 0.02173 0.02180 0.02185 0.02192 0.02196 Eigenvalues --- 0.02199 0.02200 0.02205 0.02209 0.02221 Eigenvalues --- 0.02239 0.02327 0.04053 0.05983 0.06674 Eigenvalues --- 0.07959 0.15953 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16027 Eigenvalues --- 0.16068 0.16122 0.19222 0.21182 0.21962 Eigenvalues --- 0.21999 0.22023 0.22038 0.23302 0.23609 Eigenvalues --- 0.23615 0.25086 0.26215 0.27652 0.30070 Eigenvalues --- 0.33349 0.34318 0.35412 0.35552 0.35573 Eigenvalues --- 0.35575 0.35586 0.35591 0.35613 0.35623 Eigenvalues --- 0.35794 0.35865 0.40800 0.42073 0.42391 Eigenvalues --- 0.42438 0.42544 0.45282 0.46169 0.46396 Eigenvalues --- 0.46692 0.46945 0.46980 0.47187 0.47740 Eigenvalues --- 0.50078 0.54549 0.95306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.18349535D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38495 -0.08484 -0.31281 -0.20765 0.22299 RFO-DIIS coefs: -0.00263 Iteration 1 RMS(Cart)= 0.00893425 RMS(Int)= 0.00002631 Iteration 2 RMS(Cart)= 0.00004715 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92631 -0.00014 -0.00183 0.00068 -0.00115 2.92516 R2 2.87545 0.00035 0.00158 0.00015 0.00173 2.87719 R3 2.68642 -0.00010 -0.00105 0.00028 -0.00077 2.68565 R4 2.06811 0.00005 0.00051 -0.00022 0.00029 2.06840 R5 2.81620 0.00026 -0.00107 0.00139 0.00032 2.81652 R6 2.30647 0.00008 -0.00015 0.00018 0.00003 2.30650 R7 2.64592 0.00014 -0.00034 0.00044 0.00011 2.64603 R8 2.64918 0.00001 -0.00036 0.00025 -0.00010 2.64907 R9 2.62679 -0.00001 0.00006 -0.00005 0.00000 2.62679 R10 2.03975 -0.00011 0.00071 -0.00061 0.00009 2.03985 R11 2.63018 -0.00003 0.00029 -0.00025 0.00003 2.63021 R12 2.04679 0.00000 -0.00002 0.00003 0.00001 2.04681 R13 2.63471 0.00000 -0.00012 0.00007 -0.00005 2.63465 R14 2.04750 0.00000 0.00001 -0.00001 -0.00000 2.04750 R15 2.62016 -0.00000 0.00031 -0.00016 0.00015 2.62031 R16 2.04694 -0.00000 -0.00002 0.00002 0.00000 2.04694 R17 2.04507 -0.00004 0.00017 -0.00021 -0.00004 2.04502 R18 2.64184 -0.00008 0.00011 -0.00029 -0.00017 2.64167 R19 2.63422 0.00012 0.00022 0.00016 0.00038 2.63460 R20 2.62644 0.00003 -0.00010 0.00010 -0.00000 2.62644 R21 2.04795 -0.00001 -0.00033 0.00023 -0.00010 2.04785 R22 2.63253 -0.00004 0.00003 -0.00010 -0.00007 2.63246 R23 2.04752 0.00001 0.00004 -0.00001 0.00003 2.04754 R24 2.62770 -0.00001 -0.00015 0.00007 -0.00009 2.62761 R25 2.04731 -0.00000 0.00001 -0.00001 -0.00000 2.04730 R26 2.63310 -0.00001 0.00018 -0.00013 0.00005 2.63315 R27 2.04785 0.00000 0.00003 -0.00000 0.00003 2.04788 R28 2.04354 -0.00005 -0.00022 -0.00001 -0.00023 2.04331 R29 1.82274 -0.00001 0.00000 -0.00002 -0.00002 1.82272 A1 1.94363 -0.00035 -0.00199 -0.00018 -0.00217 1.94145 A2 1.97412 0.00025 0.00239 -0.00057 0.00181 1.97594 A3 1.81767 0.00005 0.00081 -0.00028 0.00053 1.81820 A4 1.91710 0.00011 -0.00146 0.00153 0.00007 1.91717 A5 1.88883 0.00003 0.00095 -0.00101 -0.00006 1.88877 A6 1.91849 -0.00010 -0.00060 0.00037 -0.00022 1.91827 A7 2.12244 0.00028 -0.00222 0.00200 -0.00020 2.12224 A8 2.04899 -0.00034 0.00167 -0.00195 -0.00026 2.04873 A9 2.11175 0.00005 0.00050 -0.00005 0.00047 2.11222 A10 2.14802 0.00011 -0.00155 0.00106 -0.00051 2.14751 A11 2.05681 -0.00002 0.00056 -0.00019 0.00035 2.05716 A12 2.07807 -0.00009 0.00092 -0.00079 0.00013 2.07819 A13 2.09835 0.00004 -0.00054 0.00047 -0.00007 2.09828 A14 2.10004 -0.00001 0.00003 -0.00022 -0.00020 2.09984 A15 2.08478 -0.00002 0.00051 -0.00023 0.00028 2.08506 A16 2.09819 -0.00000 0.00000 -0.00002 -0.00002 2.09816 A17 2.08925 0.00001 0.00003 0.00006 0.00009 2.08934 A18 2.09574 -0.00001 -0.00003 -0.00004 -0.00007 2.09568 A19 2.09392 0.00000 0.00015 -0.00009 0.00006 2.09398 A20 2.09470 -0.00001 -0.00009 -0.00003 -0.00012 2.09458 A21 2.09457 0.00001 -0.00006 0.00012 0.00006 2.09463 A22 2.09294 0.00001 -0.00005 0.00006 0.00001 2.09295 A23 2.09630 0.00000 0.00007 -0.00001 0.00006 2.09636 A24 2.09394 -0.00001 -0.00001 -0.00005 -0.00006 2.09388 A25 2.10480 0.00004 -0.00050 0.00040 -0.00010 2.10471 A26 2.07402 -0.00002 0.00052 -0.00030 0.00022 2.07424 A27 2.10436 -0.00002 -0.00003 -0.00010 -0.00013 2.10423 A28 2.08512 0.00021 0.00310 -0.00121 0.00189 2.08701 A29 2.11993 -0.00018 -0.00307 0.00128 -0.00179 2.11815 A30 2.07790 -0.00004 -0.00005 -0.00008 -0.00013 2.07777 A31 2.10379 0.00001 -0.00018 0.00013 -0.00005 2.10374 A32 2.09172 0.00002 -0.00019 0.00028 0.00009 2.09181 A33 2.08767 -0.00003 0.00037 -0.00041 -0.00005 2.08763 A34 2.09774 0.00003 0.00034 -0.00009 0.00025 2.09799 A35 2.08856 -0.00002 -0.00023 0.00005 -0.00018 2.08838 A36 2.09688 -0.00001 -0.00011 0.00004 -0.00007 2.09681 A37 2.08556 -0.00002 -0.00017 0.00003 -0.00014 2.08542 A38 2.09838 -0.00000 0.00002 -0.00005 -0.00004 2.09834 A39 2.09924 0.00002 0.00016 0.00002 0.00018 2.09942 A40 2.10119 0.00000 0.00004 -0.00003 0.00001 2.10121 A41 2.09587 0.00000 0.00010 -0.00004 0.00006 2.09593 A42 2.08612 -0.00000 -0.00015 0.00007 -0.00008 2.08604 A43 2.10018 0.00001 0.00002 0.00003 0.00005 2.10023 A44 2.08890 0.00001 -0.00042 0.00029 -0.00012 2.08878 A45 2.09408 -0.00002 0.00041 -0.00033 0.00008 2.09416 A46 1.89448 0.00010 0.00000 0.00028 0.00029 1.89476 D1 -1.43060 -0.00008 -0.00116 -0.00257 -0.00373 -1.43433 D2 1.70830 -0.00001 -0.00410 0.00104 -0.00306 1.70523 D3 0.73840 -0.00002 -0.00283 -0.00113 -0.00395 0.73444 D4 -2.40589 0.00005 -0.00577 0.00248 -0.00329 -2.40918 D5 2.82080 0.00002 -0.00177 -0.00115 -0.00292 2.81787 D6 -0.32349 0.00008 -0.00472 0.00246 -0.00226 -0.32575 D7 -0.95332 0.00013 0.01041 0.00264 0.01305 -0.94027 D8 2.21207 0.00014 0.01129 0.00284 0.01413 2.22620 D9 3.12905 -0.00002 0.00984 0.00238 0.01222 3.14127 D10 0.01125 -0.00001 0.01073 0.00258 0.01331 0.02455 D11 1.03447 0.00002 0.01086 0.00164 0.01249 1.04696 D12 -2.08333 0.00004 0.01174 0.00183 0.01358 -2.06975 D13 1.19792 0.00009 -0.00036 -0.00075 -0.00110 1.19682 D14 -2.90186 -0.00010 -0.00233 -0.00023 -0.00256 -2.90442 D15 -0.82541 -0.00005 -0.00244 -0.00030 -0.00273 -0.82815 D16 0.24382 0.00006 0.00304 0.00012 0.00316 0.24697 D17 -2.92388 0.00004 -0.00216 0.00384 0.00168 -2.92220 D18 -2.89499 -0.00001 0.00609 -0.00361 0.00247 -2.89252 D19 0.22050 -0.00003 0.00089 0.00010 0.00099 0.22150 D20 3.10571 -0.00000 -0.00567 0.00478 -0.00088 3.10484 D21 -0.03125 -0.00003 -0.00266 0.00107 -0.00159 -0.03284 D22 -0.00947 0.00001 -0.00041 0.00102 0.00061 -0.00886 D23 3.13674 -0.00001 0.00260 -0.00270 -0.00010 3.13664 D24 -3.11932 -0.00000 0.00404 -0.00321 0.00085 -3.11847 D25 0.02498 0.00000 0.00412 -0.00325 0.00088 0.02586 D26 -0.00275 -0.00001 -0.00096 0.00038 -0.00058 -0.00333 D27 3.14155 -0.00001 -0.00088 0.00034 -0.00055 3.14100 D28 0.01438 -0.00000 0.00129 -0.00161 -0.00032 0.01406 D29 -3.13069 -0.00001 0.00249 -0.00268 -0.00019 -3.13088 D30 -3.13179 0.00002 -0.00169 0.00207 0.00038 -3.13141 D31 0.00632 0.00001 -0.00048 0.00100 0.00052 0.00684 D32 -0.00701 -0.00000 -0.00081 0.00080 -0.00001 -0.00703 D33 3.13348 -0.00000 -0.00065 0.00083 0.00018 3.13366 D34 3.13807 0.00001 -0.00203 0.00188 -0.00015 3.13792 D35 -0.00462 0.00001 -0.00186 0.00190 0.00005 -0.00457 D36 -0.00520 0.00000 -0.00055 0.00060 0.00005 -0.00515 D37 3.13823 0.00001 -0.00150 0.00132 -0.00018 3.13805 D38 3.13749 0.00000 -0.00072 0.00057 -0.00015 3.13735 D39 -0.00226 0.00000 -0.00166 0.00129 -0.00038 -0.00264 D40 0.01007 0.00001 0.00144 -0.00119 0.00025 0.01032 D41 -3.13428 0.00000 0.00136 -0.00114 0.00022 -3.13405 D42 -3.13336 0.00000 0.00238 -0.00191 0.00048 -3.13288 D43 0.00548 -0.00000 0.00231 -0.00186 0.00045 0.00593 D44 -3.12399 0.00002 0.00278 -0.00122 0.00157 -3.12242 D45 0.01433 0.00002 0.00264 -0.00075 0.00190 0.01622 D46 -0.00562 0.00000 0.00188 -0.00139 0.00049 -0.00513 D47 3.13270 0.00001 0.00174 -0.00092 0.00082 3.13352 D48 3.12272 -0.00001 -0.00198 0.00067 -0.00131 3.12141 D49 -0.01092 -0.00001 -0.00386 0.00180 -0.00205 -0.01297 D50 0.00482 -0.00000 -0.00114 0.00088 -0.00026 0.00457 D51 -3.12881 -0.00000 -0.00301 0.00201 -0.00100 -3.12981 D52 0.00178 0.00000 -0.00107 0.00081 -0.00026 0.00152 D53 3.14056 0.00001 -0.00063 0.00068 0.00005 3.14061 D54 -3.13655 -0.00000 -0.00093 0.00034 -0.00058 -3.13713 D55 0.00223 -0.00000 -0.00049 0.00021 -0.00028 0.00196 D56 0.00290 -0.00000 -0.00050 0.00029 -0.00021 0.00268 D57 3.14124 -0.00000 0.00032 -0.00042 -0.00010 3.14113 D58 -3.13587 -0.00000 -0.00094 0.00042 -0.00052 -3.13639 D59 0.00247 -0.00001 -0.00013 -0.00028 -0.00041 0.00206 D60 -0.00368 -0.00000 0.00124 -0.00080 0.00044 -0.00324 D61 3.13581 0.00000 0.00132 -0.00083 0.00049 3.13630 D62 3.14116 0.00000 0.00043 -0.00009 0.00034 3.14150 D63 -0.00253 0.00000 0.00050 -0.00012 0.00038 -0.00215 D64 -0.00020 0.00000 -0.00042 0.00021 -0.00021 -0.00041 D65 3.13341 0.00000 0.00146 -0.00092 0.00054 3.13394 D66 -3.13971 0.00000 -0.00049 0.00023 -0.00026 -3.13997 D67 -0.00610 -0.00000 0.00138 -0.00089 0.00049 -0.00561 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.032840 0.001800 NO RMS Displacement 0.008940 0.001200 NO Predicted change in Energy=-4.962810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075801 0.033501 0.080848 2 6 0 -0.034792 0.120792 1.625767 3 6 0 1.252716 0.087559 2.375852 4 6 0 2.498656 0.265533 1.762196 5 6 0 3.660589 0.266813 2.525165 6 6 0 3.594642 0.074471 3.902079 7 6 0 2.359346 -0.111898 4.521030 8 6 0 1.197637 -0.099167 3.764097 9 1 0 0.232737 -0.235811 4.234637 10 1 0 2.305727 -0.265053 5.591998 11 1 0 4.503058 0.068748 4.492583 12 1 0 4.619135 0.415147 2.043146 13 1 0 2.564696 0.406391 0.694024 14 8 0 -1.101273 0.220603 2.210910 15 6 0 0.185819 1.391753 -0.555423 16 6 0 -0.590238 2.491494 -0.177986 17 6 0 -0.383707 3.735440 -0.762482 18 6 0 0.600710 3.898297 -1.734571 19 6 0 1.372009 2.806454 -2.117181 20 6 0 1.166854 1.558709 -1.531848 21 1 0 1.765602 0.712494 -1.839383 22 1 0 2.137173 2.921003 -2.875987 23 1 0 0.761693 4.867705 -2.190703 24 1 0 -0.994092 4.577963 -0.459849 25 1 0 -1.361477 2.374729 0.574283 26 8 0 0.824685 -0.929409 -0.449896 27 1 0 0.512857 -1.808852 -0.205589 28 1 0 -1.106937 -0.256785 -0.143943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547926 0.000000 3 C 2.652343 1.490439 0.000000 4 C 3.083602 2.541244 1.400220 0.000000 5 C 4.470987 3.806058 2.419148 1.390039 0.000000 6 C 5.298645 4.284453 2.795382 2.411802 1.391847 7 C 5.066192 3.764119 2.422024 2.788014 2.412495 8 C 3.899432 2.477845 1.401828 2.415215 2.781192 9 H 4.173930 2.646685 2.144762 3.390973 3.863301 10 H 6.011122 4.621461 3.402464 3.871192 3.394702 11 H 6.358506 5.367814 3.878870 3.392840 2.149353 12 H 5.102812 4.681868 3.398645 2.144236 1.083124 13 H 2.736285 2.776157 2.156732 1.079441 2.138583 14 O 2.371448 1.220548 2.363508 3.628065 4.772444 15 C 1.522541 2.534087 3.381060 3.462506 4.778026 16 C 2.524553 3.030226 3.962003 4.273228 5.506883 17 C 3.809247 4.346395 5.082722 5.169360 6.260697 18 C 4.323200 5.095613 5.642909 5.387630 6.379333 19 C 3.823185 4.816796 5.252996 4.772335 5.765306 20 C 2.543863 3.671796 4.176336 3.781102 4.934275 21 H 2.745738 3.949530 4.292063 3.702501 4.779004 22 H 4.688047 5.729258 6.032619 5.356766 6.207895 23 H 5.406558 6.142720 6.629052 6.310503 7.198001 24 H 4.667734 5.013623 5.766548 5.977778 7.011589 25 H 2.716209 2.818855 3.912903 4.556367 5.785361 26 O 1.421182 2.479919 3.033527 3.020500 4.280687 27 H 1.955206 2.716120 3.287492 3.481185 4.655493 28 H 1.094550 2.103314 3.469280 4.111750 5.488861 6 7 8 9 10 6 C 0.000000 7 C 1.394198 0.000000 8 C 2.407244 1.386607 0.000000 9 H 3.392533 2.149382 1.082179 0.000000 10 H 2.152303 1.083192 2.143970 2.478018 0.000000 11 H 1.083489 2.151498 3.388908 4.288932 2.479597 12 H 2.149716 3.394751 3.864304 4.946400 4.290558 13 H 3.385643 3.867397 3.398497 4.287936 4.950561 14 O 4.993298 4.174098 2.792782 2.466448 4.824445 15 C 5.764081 5.723247 4.680264 5.059233 6.710425 16 C 6.324725 6.128494 5.044604 5.252306 7.019821 17 C 7.140595 7.088149 6.139607 6.412646 7.975990 18 C 7.440235 7.635903 6.824323 7.270330 8.597627 19 C 6.973903 7.318296 6.562199 7.134347 8.350894 20 C 6.133897 6.391424 5.549462 6.111074 7.441259 21 H 6.059443 6.441040 5.690374 6.335824 7.514836 22 H 7.494608 7.997731 7.354921 8.009577 9.049096 23 H 8.253647 8.508602 7.766563 8.222570 9.449851 24 H 7.769449 7.619022 6.672401 6.834890 8.424278 25 H 6.397541 5.966964 4.779554 4.770181 6.752356 26 O 5.255486 5.266271 4.311163 4.772455 6.256144 27 H 5.469666 5.350710 4.376111 4.718955 6.261766 28 H 6.211672 5.813612 4.539678 4.578987 6.674381 11 12 13 14 15 11 H 0.000000 12 H 2.476532 0.000000 13 H 4.277885 2.457830 0.000000 14 O 6.052902 5.726174 3.971749 0.000000 15 C 6.772833 5.230737 2.862012 3.268149 0.000000 16 C 7.322949 6.031767 3.880935 3.335405 1.397910 17 C 8.058587 6.627543 4.679429 4.659403 2.420765 18 C 8.286810 6.523130 4.684947 5.655882 2.800944 19 C 7.809448 5.794005 3.884029 5.615702 2.418163 20 C 7.045851 5.099663 2.869897 4.576370 1.394170 21 H 6.928338 4.827535 2.674023 4.986562 2.146080 22 H 8.247945 6.052877 4.387600 6.607285 3.395792 23 H 9.038480 7.254696 5.610329 6.666363 3.884330 24 H 8.664771 7.423095 5.603428 5.111851 3.399009 25 H 7.420472 6.462604 4.393578 2.717814 2.153278 26 O 6.241382 4.735076 2.473975 3.480191 2.409788 27 H 6.443595 5.183098 3.150659 3.544513 3.236234 28 H 7.285286 6.166259 3.823988 2.402761 2.134997 16 17 18 19 20 16 C 0.000000 17 C 1.389854 0.000000 18 C 2.412552 1.393039 0.000000 19 C 2.776704 2.404322 1.390472 0.000000 20 C 2.406325 2.781065 2.415634 1.393402 0.000000 21 H 3.387485 3.862311 3.393715 2.148663 1.081276 22 H 3.860370 3.388959 2.149105 1.083690 2.145710 23 H 3.394868 2.152622 1.083386 2.150964 3.398191 24 H 2.143805 1.083513 2.151803 3.388720 3.864552 25 H 1.083676 2.143480 3.391496 3.860351 3.390300 26 O 3.711942 4.828948 5.000730 4.127478 2.734672 27 H 4.439657 5.643858 5.909066 5.068863 3.677927 28 H 2.796636 4.104085 4.765592 4.407071 3.223728 21 22 23 24 25 21 H 0.000000 22 H 2.467818 0.000000 23 H 4.289177 2.480163 0.000000 24 H 4.945793 4.288130 2.482456 0.000000 25 H 4.285724 4.944019 4.285782 2.461430 0.000000 26 O 2.347732 4.736477 6.053174 5.799930 4.092136 27 H 3.255125 5.669300 6.969865 6.567111 4.650127 28 H 3.473543 5.299684 5.825925 4.846372 2.739618 26 27 28 26 O 0.000000 27 H 0.964543 0.000000 28 H 2.068138 2.244203 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633961 1.174513 1.014581 2 6 0 0.598089 1.382448 0.100857 3 6 0 1.653661 0.339174 -0.036094 4 6 0 1.483310 -0.980973 0.398427 5 6 0 2.491272 -1.917808 0.202059 6 6 0 3.683243 -1.545781 -0.412790 7 6 0 3.865430 -0.231653 -0.841350 8 6 0 2.855824 0.701277 -0.659639 9 1 0 2.983359 1.722403 -0.994523 10 1 0 4.793458 0.061069 -1.317147 11 1 0 4.469580 -2.276990 -0.557551 12 1 0 2.346725 -2.939103 0.532543 13 1 0 0.567519 -1.280467 0.885072 14 8 0 0.673262 2.437161 -0.508789 15 6 0 -1.709311 0.356480 0.312742 16 6 0 -2.180676 0.765173 -0.938232 17 6 0 -3.177972 0.046193 -1.586431 18 6 0 -3.720412 -1.091339 -0.992853 19 6 0 -3.258589 -1.499256 0.253637 20 6 0 -2.258354 -0.780101 0.904725 21 1 0 -1.909073 -1.099103 1.877041 22 1 0 -3.677142 -2.379904 0.726559 23 1 0 -4.498111 -1.651785 -1.497639 24 1 0 -3.533370 0.376320 -2.555302 25 1 0 -1.768425 1.651019 -1.406932 26 8 0 -0.311054 0.576977 2.262956 27 1 0 0.201126 1.208203 2.782157 28 1 0 -1.022652 2.185141 1.174548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9430812 0.3411191 0.3160843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7721010065 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000444 0.000430 0.000349 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1655 176. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 172. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 2076 2034. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368811819 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080498 -0.000137311 0.000064765 2 6 0.000130682 0.000043003 -0.000054580 3 6 -0.000093337 0.000030795 0.000041887 4 6 0.000140307 0.000038547 -0.000039579 5 6 -0.000006665 0.000032289 -0.000011463 6 6 0.000013132 0.000004574 -0.000033766 7 6 -0.000054500 -0.000052475 -0.000013897 8 6 0.000071226 0.000000216 0.000047416 9 1 0.000010145 -0.000000408 -0.000022513 10 1 -0.000001490 0.000023473 0.000001970 11 1 0.000003404 -0.000006112 -0.000002499 12 1 0.000002318 -0.000012821 0.000001630 13 1 0.000013539 -0.000020919 0.000120696 14 8 -0.000106047 -0.000021138 0.000001950 15 6 -0.000030906 0.000140919 0.000035777 16 6 0.000064704 -0.000144211 0.000026998 17 6 0.000018403 0.000060779 -0.000054602 18 6 -0.000041705 0.000019772 0.000032180 19 6 0.000012546 -0.000073225 -0.000008386 20 6 -0.000016567 0.000038042 -0.000035080 21 1 0.000008702 -0.000009410 -0.000024093 22 1 -0.000003774 -0.000001934 -0.000000501 23 1 0.000001275 0.000001971 0.000004035 24 1 0.000004511 -0.000000540 0.000007944 25 1 -0.000022690 0.000035065 -0.000005824 26 8 -0.000087900 -0.000011137 -0.000020143 27 1 0.000029355 -0.000002681 -0.000000484 28 1 0.000021828 0.000024876 -0.000059839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144211 RMS 0.000050313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274678 RMS 0.000044054 Search for a local minimum. Step number 10 out of a maximum of 152 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 6 7 8 9 10 DE= -5.31D-06 DEPred=-4.96D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 1.4180D+00 1.0308D-01 Trust test= 1.07D+00 RLast= 3.44D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00123 0.00260 0.00951 0.01391 0.01458 Eigenvalues --- 0.01785 0.02076 0.02151 0.02161 0.02167 Eigenvalues --- 0.02173 0.02181 0.02185 0.02192 0.02196 Eigenvalues --- 0.02199 0.02200 0.02207 0.02209 0.02225 Eigenvalues --- 0.02245 0.02317 0.04035 0.06001 0.06707 Eigenvalues --- 0.07879 0.15919 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16022 Eigenvalues --- 0.16077 0.16107 0.19583 0.21651 0.21946 Eigenvalues --- 0.22000 0.22025 0.22102 0.23012 0.23570 Eigenvalues --- 0.23617 0.25170 0.26140 0.27833 0.30146 Eigenvalues --- 0.33446 0.34350 0.35354 0.35553 0.35574 Eigenvalues --- 0.35576 0.35588 0.35595 0.35613 0.35623 Eigenvalues --- 0.35792 0.35898 0.40776 0.41958 0.42392 Eigenvalues --- 0.42417 0.42605 0.45218 0.46171 0.46372 Eigenvalues --- 0.46708 0.46949 0.46972 0.47185 0.47818 Eigenvalues --- 0.49573 0.54555 0.95322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.55563883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80512 -1.15315 0.40785 -0.13706 -0.03972 RFO-DIIS coefs: 0.12012 -0.00316 Iteration 1 RMS(Cart)= 0.00688896 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92516 0.00005 -0.00068 0.00056 -0.00012 2.92504 R2 2.87719 0.00007 0.00120 -0.00077 0.00043 2.87762 R3 2.68565 -0.00002 -0.00023 -0.00008 -0.00031 2.68533 R4 2.06840 -0.00002 0.00006 -0.00010 -0.00004 2.06836 R5 2.81652 0.00012 0.00032 -0.00025 0.00006 2.81659 R6 2.30650 0.00009 0.00009 0.00001 0.00010 2.30660 R7 2.64603 0.00012 0.00011 0.00005 0.00016 2.64619 R8 2.64907 0.00001 0.00003 -0.00010 -0.00006 2.64901 R9 2.62679 -0.00002 -0.00002 -0.00004 -0.00006 2.62674 R10 2.03985 -0.00012 -0.00004 -0.00008 -0.00013 2.03972 R11 2.63021 -0.00003 -0.00002 0.00000 -0.00001 2.63020 R12 2.04681 -0.00000 0.00001 -0.00001 -0.00000 2.04681 R13 2.63465 0.00001 0.00003 -0.00000 0.00003 2.63468 R14 2.04750 0.00000 0.00000 -0.00000 0.00000 2.04750 R15 2.62031 -0.00005 0.00002 -0.00008 -0.00006 2.62025 R16 2.04694 -0.00000 0.00000 -0.00000 0.00000 2.04694 R17 2.04502 -0.00002 -0.00008 0.00006 -0.00002 2.04501 R18 2.64167 -0.00007 -0.00009 -0.00012 -0.00021 2.64146 R19 2.63460 0.00003 0.00025 -0.00013 0.00012 2.63472 R20 2.62644 0.00006 0.00003 0.00010 0.00013 2.62657 R21 2.04785 0.00001 -0.00003 0.00005 0.00002 2.04787 R22 2.63246 -0.00004 -0.00008 -0.00001 -0.00009 2.63237 R23 2.04754 -0.00000 0.00002 -0.00002 -0.00000 2.04754 R24 2.62761 0.00003 -0.00003 0.00011 0.00008 2.62769 R25 2.04730 0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.63315 -0.00004 0.00003 -0.00014 -0.00011 2.63304 R27 2.04788 -0.00000 0.00002 -0.00002 0.00000 2.04788 R28 2.04331 0.00002 -0.00017 0.00021 0.00004 2.04336 R29 1.82272 -0.00001 0.00004 -0.00004 -0.00001 1.82272 A1 1.94145 -0.00002 -0.00162 0.00149 -0.00013 1.94132 A2 1.97594 0.00006 0.00098 -0.00086 0.00013 1.97607 A3 1.81820 0.00001 0.00005 0.00061 0.00065 1.81885 A4 1.91717 -0.00001 0.00077 -0.00118 -0.00041 1.91676 A5 1.88877 -0.00002 0.00007 -0.00029 -0.00022 1.88855 A6 1.91827 -0.00003 -0.00033 0.00034 0.00001 1.91828 A7 2.12224 0.00027 -0.00007 0.00020 0.00014 2.12238 A8 2.04873 -0.00020 -0.00046 0.00047 0.00001 2.04874 A9 2.11222 -0.00008 0.00050 -0.00067 -0.00016 2.11206 A10 2.14751 0.00017 -0.00025 0.00026 0.00001 2.14752 A11 2.05716 -0.00008 0.00029 -0.00025 0.00004 2.05720 A12 2.07819 -0.00008 -0.00005 0.00002 -0.00003 2.07817 A13 2.09828 0.00003 0.00003 -0.00003 0.00001 2.09830 A14 2.09984 0.00001 -0.00024 0.00010 -0.00014 2.09970 A15 2.08506 -0.00004 0.00019 -0.00007 0.00012 2.08518 A16 2.09816 -0.00000 -0.00001 -0.00003 -0.00004 2.09812 A17 2.08934 0.00001 0.00001 0.00004 0.00005 2.08939 A18 2.09568 -0.00000 0.00000 -0.00001 -0.00001 2.09567 A19 2.09398 0.00000 0.00000 0.00003 0.00004 2.09401 A20 2.09458 -0.00000 -0.00006 0.00004 -0.00003 2.09455 A21 2.09463 0.00000 0.00006 -0.00007 -0.00001 2.09462 A22 2.09295 0.00001 0.00002 -0.00002 0.00000 2.09295 A23 2.09636 -0.00000 0.00003 -0.00001 0.00003 2.09638 A24 2.09388 -0.00000 -0.00006 0.00003 -0.00003 2.09385 A25 2.10471 0.00005 -0.00001 0.00002 0.00001 2.10472 A26 2.07424 -0.00004 0.00004 -0.00009 -0.00006 2.07419 A27 2.10423 -0.00001 -0.00003 0.00007 0.00004 2.10428 A28 2.08701 0.00002 0.00087 -0.00038 0.00049 2.08749 A29 2.11815 -0.00002 -0.00070 0.00015 -0.00055 2.11760 A30 2.07777 0.00000 -0.00019 0.00023 0.00004 2.07781 A31 2.10374 -0.00000 0.00008 -0.00014 -0.00006 2.10368 A32 2.09181 0.00004 0.00005 0.00032 0.00037 2.09218 A33 2.08763 -0.00004 -0.00013 -0.00019 -0.00031 2.08731 A34 2.09799 0.00000 0.00011 -0.00006 0.00005 2.09804 A35 2.08838 -0.00000 -0.00007 -0.00001 -0.00008 2.08830 A36 2.09681 0.00000 -0.00004 0.00007 0.00003 2.09684 A37 2.08542 -0.00000 -0.00009 0.00007 -0.00002 2.08540 A38 2.09834 -0.00000 -0.00002 -0.00001 -0.00003 2.09831 A39 2.09942 0.00000 0.00012 -0.00007 0.00005 2.09947 A40 2.10121 -0.00000 0.00003 -0.00005 -0.00003 2.10118 A41 2.09593 0.00000 0.00001 0.00002 0.00003 2.09596 A42 2.08604 0.00000 -0.00003 0.00003 -0.00000 2.08604 A43 2.10023 0.00001 0.00007 -0.00006 0.00001 2.10024 A44 2.08878 0.00001 -0.00006 0.00009 0.00003 2.08881 A45 2.09416 -0.00002 -0.00000 -0.00004 -0.00004 2.09412 A46 1.89476 0.00005 0.00035 -0.00028 0.00007 1.89484 D1 -1.43433 -0.00000 0.00478 0.00091 0.00569 -1.42865 D2 1.70523 0.00002 0.00525 0.00074 0.00598 1.71122 D3 0.73444 0.00002 0.00528 -0.00015 0.00514 0.73958 D4 -2.40918 0.00004 0.00575 -0.00032 0.00543 -2.40374 D5 2.81787 0.00002 0.00544 0.00020 0.00564 2.82351 D6 -0.32575 0.00004 0.00591 0.00003 0.00593 -0.31981 D7 -0.94027 0.00004 0.00687 -0.00052 0.00635 -0.93393 D8 2.22620 0.00005 0.00761 -0.00031 0.00729 2.23349 D9 3.14127 -0.00001 0.00620 0.00038 0.00658 -3.13534 D10 0.02455 -0.00000 0.00694 0.00059 0.00753 0.03208 D11 1.04696 0.00003 0.00610 0.00083 0.00693 1.05390 D12 -2.06975 0.00004 0.00684 0.00104 0.00788 -2.06187 D13 1.19682 -0.00000 -0.00096 0.00022 -0.00074 1.19608 D14 -2.90442 0.00001 -0.00177 0.00063 -0.00114 -2.90556 D15 -0.82815 -0.00003 -0.00141 -0.00024 -0.00164 -0.82979 D16 0.24697 0.00003 -0.00504 -0.00058 -0.00562 0.24136 D17 -2.92220 0.00004 -0.00544 0.00082 -0.00461 -2.92681 D18 -2.89252 0.00001 -0.00552 -0.00040 -0.00592 -2.89844 D19 0.22150 0.00002 -0.00592 0.00100 -0.00492 0.21658 D20 3.10484 0.00000 -0.00001 0.00098 0.00097 3.10581 D21 -0.03284 0.00000 -0.00091 0.00128 0.00037 -0.03247 D22 -0.00886 0.00000 0.00039 -0.00043 -0.00004 -0.00890 D23 3.13664 -0.00000 -0.00051 -0.00014 -0.00065 3.13600 D24 -3.11847 -0.00001 0.00045 -0.00127 -0.00082 -3.11930 D25 0.02586 -0.00001 0.00008 -0.00086 -0.00078 0.02508 D26 -0.00333 -0.00001 0.00006 0.00008 0.00014 -0.00319 D27 3.14100 0.00000 -0.00031 0.00049 0.00018 3.14118 D28 0.01406 0.00001 -0.00063 0.00057 -0.00006 0.01400 D29 -3.13088 -0.00001 -0.00045 0.00001 -0.00044 -3.13132 D30 -3.13141 0.00001 0.00027 0.00027 0.00054 -3.13087 D31 0.00684 -0.00000 0.00045 -0.00028 0.00016 0.00699 D32 -0.00703 -0.00000 0.00041 -0.00034 0.00007 -0.00696 D33 3.13366 -0.00001 0.00031 -0.00027 0.00004 3.13371 D34 3.13792 0.00001 0.00023 0.00022 0.00045 3.13837 D35 -0.00457 0.00001 0.00013 0.00029 0.00042 -0.00415 D36 -0.00515 -0.00000 0.00004 -0.00002 0.00003 -0.00512 D37 3.13805 0.00001 0.00014 0.00033 0.00047 3.13852 D38 3.13735 -0.00000 0.00015 -0.00009 0.00006 3.13740 D39 -0.00264 0.00001 0.00024 0.00025 0.00050 -0.00214 D40 0.01032 0.00001 -0.00028 0.00015 -0.00013 0.01019 D41 -3.13405 -0.00000 0.00010 -0.00027 -0.00018 -3.13423 D42 -3.13288 -0.00001 -0.00038 -0.00020 -0.00057 -3.13345 D43 0.00593 -0.00001 -0.00000 -0.00062 -0.00062 0.00531 D44 -3.12242 0.00001 0.00076 -0.00012 0.00064 -3.12178 D45 0.01622 0.00000 0.00096 -0.00052 0.00044 0.01666 D46 -0.00513 -0.00001 0.00003 -0.00032 -0.00030 -0.00543 D47 3.13352 -0.00001 0.00023 -0.00073 -0.00050 3.13302 D48 3.12141 -0.00001 -0.00071 0.00005 -0.00065 3.12076 D49 -0.01297 -0.00000 -0.00110 0.00032 -0.00078 -0.01374 D50 0.00457 0.00000 0.00002 0.00027 0.00028 0.00485 D51 -3.12981 0.00001 -0.00038 0.00054 0.00016 -3.12965 D52 0.00152 0.00000 0.00004 0.00005 0.00009 0.00161 D53 3.14061 0.00001 0.00011 0.00015 0.00026 3.14087 D54 -3.13713 0.00001 -0.00017 0.00045 0.00029 -3.13684 D55 0.00196 0.00001 -0.00009 0.00055 0.00046 0.00242 D56 0.00268 0.00000 -0.00015 0.00028 0.00013 0.00281 D57 3.14113 0.00000 -0.00018 0.00028 0.00011 3.14124 D58 -3.13639 0.00000 -0.00022 0.00018 -0.00004 -3.13643 D59 0.00206 -0.00000 -0.00025 0.00019 -0.00007 0.00200 D60 -0.00324 -0.00001 0.00019 -0.00033 -0.00014 -0.00338 D61 3.13630 -0.00000 0.00020 -0.00027 -0.00007 3.13623 D62 3.14150 -0.00000 0.00022 -0.00034 -0.00012 3.14138 D63 -0.00215 -0.00000 0.00023 -0.00028 -0.00005 -0.00219 D64 -0.00041 0.00000 -0.00013 0.00006 -0.00007 -0.00048 D65 3.13394 -0.00000 0.00027 -0.00022 0.00006 3.13400 D66 -3.13997 0.00000 -0.00013 -0.00000 -0.00014 -3.14010 D67 -0.00561 -0.00001 0.00026 -0.00028 -0.00001 -0.00562 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026801 0.001800 NO RMS Displacement 0.006892 0.001200 NO Predicted change in Energy=-7.205060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075833 0.030375 0.078405 2 6 0 -0.036237 0.114769 1.623460 3 6 0 1.250884 0.086754 2.374489 4 6 0 2.496878 0.265969 1.761109 5 6 0 3.658381 0.271049 2.524661 6 6 0 3.592029 0.081379 3.901919 7 6 0 2.356762 -0.106201 4.520594 8 6 0 1.195465 -0.097370 3.763033 9 1 0 0.230589 -0.235143 4.233272 10 1 0 2.302807 -0.256848 5.591902 11 1 0 4.500134 0.078650 4.492922 12 1 0 4.616947 0.419900 2.042842 13 1 0 2.563112 0.404264 0.692681 14 8 0 -1.103644 0.207528 2.208189 15 6 0 0.187072 1.389973 -0.555002 16 6 0 -0.583366 2.491252 -0.170997 17 6 0 -0.375652 3.735955 -0.753623 18 6 0 0.604226 3.897893 -1.730370 19 6 0 1.369793 2.804341 -2.119710 20 6 0 1.163478 1.555945 -1.536311 21 1 0 1.757762 0.708458 -1.849036 22 1 0 2.131366 2.918121 -2.882236 23 1 0 0.766125 4.867898 -2.184903 24 1 0 -0.981556 4.579780 -0.445666 25 1 0 -1.351368 2.375547 0.584753 26 8 0 0.825058 -0.931308 -0.453433 27 1 0 0.513520 -1.811253 -0.210581 28 1 0 -1.106709 -0.259050 -0.148587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547865 0.000000 3 C 2.652425 1.490473 0.000000 4 C 3.083154 2.541354 1.400305 0.000000 5 C 4.470620 3.806152 2.419207 1.390010 0.000000 6 C 5.298591 4.284484 2.795359 2.411741 1.391840 7 C 5.066480 3.764128 2.421976 2.787992 2.412526 8 C 3.899872 2.477875 1.401795 2.415241 2.781232 9 H 4.174603 2.646649 2.144690 3.390984 3.863334 10 H 6.011578 4.621445 3.402404 3.871172 3.394735 11 H 6.358441 5.367847 3.878847 3.392775 2.149330 12 H 5.102247 4.681999 3.398729 2.144239 1.083123 13 H 2.735170 2.776107 2.156671 1.079375 2.138577 14 O 2.371447 1.220602 2.363481 3.628644 4.772952 15 C 1.522770 2.534109 3.378164 3.458751 4.773500 16 C 2.525016 3.027722 3.952921 4.262959 5.494387 17 C 3.809656 4.344964 5.074187 5.159080 6.247090 18 C 4.323406 5.096116 5.638511 5.381768 6.370804 19 C 3.823143 4.818925 5.253307 4.772254 5.764146 20 C 2.543729 3.674296 4.178578 3.783513 4.936293 21 H 2.745340 3.953369 4.299023 3.711501 4.788831 22 H 4.687878 5.732241 6.035317 5.359866 6.210741 23 H 5.406763 6.143260 6.624378 6.304305 7.188613 24 H 4.668198 5.011112 5.755376 5.964757 6.994071 25 H 2.717206 2.814178 3.900441 4.543471 5.769726 26 O 1.421017 2.479837 3.035609 3.022028 4.282806 27 H 1.955107 2.715787 3.290702 3.483694 4.659151 28 H 1.094531 2.103759 3.470409 4.111985 5.489385 6 7 8 9 10 6 C 0.000000 7 C 1.394213 0.000000 8 C 2.407230 1.386574 0.000000 9 H 3.392530 2.149371 1.082171 0.000000 10 H 2.152332 1.083192 2.143922 2.477990 0.000000 11 H 1.083489 2.151506 3.388887 4.288928 2.479629 12 H 2.149703 3.394772 3.864346 4.946434 4.290578 13 H 3.385577 3.867308 3.398404 4.287807 4.950474 14 O 4.993393 4.173734 2.792205 2.465177 4.823802 15 C 5.759365 5.719071 4.677015 5.056724 6.706175 16 C 6.311105 6.115730 5.034064 5.243409 7.006643 17 C 7.125481 7.074293 6.128864 6.403613 7.961300 18 C 7.430707 7.627497 6.818297 7.265440 8.588522 19 C 6.972292 7.317035 6.561782 7.134187 8.349272 20 C 6.135678 6.393180 5.551353 6.112803 7.442829 21 H 6.068875 6.449392 5.697443 6.341696 7.523061 22 H 7.497026 7.999952 7.357221 8.011647 9.051013 23 H 8.242930 8.499146 7.759908 8.217104 9.439444 24 H 7.749502 7.600430 6.657951 6.822408 8.404299 25 H 6.379966 5.949802 4.764782 4.757098 6.734540 26 O 5.258399 5.269523 4.314075 4.775274 6.259770 27 H 5.474662 5.356189 4.380873 4.723558 6.267897 28 H 6.212940 5.815518 4.541687 4.581443 6.676677 11 12 13 14 15 11 H 0.000000 12 H 2.476488 0.000000 13 H 4.277839 2.457930 0.000000 14 O 6.053011 5.726920 3.972476 0.000000 15 C 6.767836 5.226244 2.859003 3.270985 0.000000 16 C 7.308541 6.019538 3.873213 3.338654 1.397802 17 C 8.042102 6.613810 4.672076 4.663914 2.420689 18 C 8.276115 6.514253 4.681223 5.661082 2.800923 19 C 7.807389 5.792789 3.885090 5.620679 2.418176 20 C 7.047504 5.101703 2.872934 4.580321 1.394232 21 H 6.938134 4.837863 2.683552 4.989954 2.146172 22 H 8.250250 6.056040 4.391574 6.612490 3.395812 23 H 9.026243 7.244815 5.606575 6.671906 3.884307 24 H 8.642844 7.405438 5.594233 5.116096 3.398899 25 H 7.402000 6.447586 4.384148 2.719782 2.153414 26 O 6.244408 4.736621 2.473492 3.478659 2.409499 27 H 6.448858 5.185950 3.150432 3.541348 3.236209 28 H 7.286586 6.166326 3.822996 2.402519 2.135022 16 17 18 19 20 16 C 0.000000 17 C 1.389921 0.000000 18 C 2.412604 1.392990 0.000000 19 C 2.776749 2.404304 1.390516 0.000000 20 C 2.406314 2.781001 2.415604 1.393346 0.000000 21 H 3.387484 3.862269 3.393703 2.148606 1.081297 22 H 3.860415 3.388951 2.149164 1.083691 2.145658 23 H 3.394906 2.152560 1.083384 2.151031 3.398176 24 H 2.143816 1.083512 2.151776 3.388724 3.864487 25 H 1.083685 2.143357 3.391413 3.860402 3.390444 26 O 3.711785 4.828577 5.000051 4.126534 2.733784 27 H 4.440302 5.644204 5.908666 5.067710 3.676687 28 H 2.799742 4.106163 4.765450 4.404855 3.220828 21 22 23 24 25 21 H 0.000000 22 H 2.467731 0.000000 23 H 4.289183 2.480280 0.000000 24 H 4.945750 4.288154 2.482407 0.000000 25 H 4.285931 4.944071 4.285625 2.461132 0.000000 26 O 2.346588 4.735359 6.052458 5.799656 4.092670 27 H 3.252940 5.667641 6.969420 6.567787 4.651845 28 H 3.468831 5.296450 5.825778 4.849557 2.745678 26 27 28 26 O 0.000000 27 H 0.964540 0.000000 28 H 2.067990 2.244620 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634551 1.184222 1.006772 2 6 0 0.599687 1.385311 0.094573 3 6 0 1.652525 0.338541 -0.037002 4 6 0 1.480042 -0.978042 0.407648 5 6 0 2.485804 -1.918377 0.217019 6 6 0 3.677679 -1.553392 -0.402203 7 6 0 3.861999 -0.242874 -0.840836 8 6 0 2.854611 0.693472 -0.664729 9 1 0 2.983823 1.711840 -1.007255 10 1 0 4.789801 0.044272 -1.320457 11 1 0 4.462320 -2.287283 -0.542528 12 1 0 2.339806 -2.936779 0.555688 13 1 0 0.564506 -1.271714 0.898157 14 8 0 0.679257 2.437841 -0.518386 15 6 0 -1.707854 0.360034 0.308515 16 6 0 -2.170991 0.753729 -0.950198 17 6 0 -3.166763 0.029106 -1.594590 18 6 0 -3.715845 -1.098985 -0.989330 19 6 0 -3.262334 -1.491798 0.265086 20 6 0 -2.263719 -0.767047 0.912324 21 1 0 -1.920902 -1.074273 1.890737 22 1 0 -3.686135 -2.364951 0.747147 23 1 0 -4.492248 -1.663797 -1.491235 24 1 0 -3.515592 0.347490 -2.569756 25 1 0 -1.753941 1.632305 -1.428263 26 8 0 -0.314904 0.596250 2.260329 27 1 0 0.196509 1.231109 2.775836 28 1 0 -1.024512 2.195669 1.158106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9410643 0.3415529 0.3165428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8696899969 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003930 0.000511 0.000463 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1804 512. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 330. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-14 for 2042 2037. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368813974 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063668 0.000154280 0.000018241 2 6 0.000058490 -0.000078991 0.000008262 3 6 -0.000036270 0.000007122 -0.000043940 4 6 0.000060123 0.000024020 0.000013360 5 6 0.000001373 0.000001227 -0.000012786 6 6 0.000013267 0.000010558 -0.000012549 7 6 -0.000031934 -0.000010782 -0.000001999 8 6 0.000051655 -0.000004210 0.000052256 9 1 0.000012355 0.000001879 -0.000018467 10 1 0.000005116 0.000002662 -0.000001155 11 1 0.000003449 -0.000004792 -0.000000321 12 1 -0.000000571 -0.000002175 0.000000444 13 1 0.000023159 0.000003504 0.000070271 14 8 -0.000079912 0.000030723 -0.000035891 15 6 -0.000015386 0.000001490 -0.000023744 16 6 0.000038230 -0.000072964 0.000025840 17 6 0.000009390 0.000046086 -0.000028179 18 6 -0.000035520 0.000013793 0.000017581 19 6 0.000007911 -0.000038083 -0.000004668 20 6 -0.000014551 0.000036109 -0.000024059 21 1 -0.000003876 0.000005894 0.000001294 22 1 -0.000006405 0.000001484 -0.000002750 23 1 0.000003980 0.000001573 0.000001181 24 1 0.000002542 0.000001698 0.000002635 25 1 -0.000012993 0.000015069 0.000002410 26 8 -0.000010229 -0.000116793 0.000008712 27 1 0.000022459 -0.000029560 -0.000003980 28 1 -0.000002183 -0.000000820 -0.000007997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154280 RMS 0.000034487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181112 RMS 0.000035203 Search for a local minimum. Step number 11 out of a maximum of 152 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 6 7 8 9 10 11 DE= -2.16D-06 DEPred=-7.21D-07 R= 2.99D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.4180D+00 7.4754D-02 Trust test= 2.99D+00 RLast= 2.49D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00131 0.00154 0.00951 0.01394 0.01461 Eigenvalues --- 0.01731 0.02064 0.02148 0.02161 0.02166 Eigenvalues --- 0.02169 0.02180 0.02186 0.02192 0.02194 Eigenvalues --- 0.02199 0.02200 0.02204 0.02209 0.02227 Eigenvalues --- 0.02267 0.02294 0.04134 0.06140 0.06777 Eigenvalues --- 0.08189 0.15815 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16036 Eigenvalues --- 0.16085 0.16113 0.20602 0.21970 0.21998 Eigenvalues --- 0.22021 0.22065 0.22713 0.23511 0.23598 Eigenvalues --- 0.25194 0.25519 0.26304 0.27896 0.30313 Eigenvalues --- 0.33556 0.34295 0.35351 0.35553 0.35574 Eigenvalues --- 0.35577 0.35588 0.35594 0.35613 0.35623 Eigenvalues --- 0.35787 0.35930 0.40358 0.42357 0.42390 Eigenvalues --- 0.42531 0.43222 0.44694 0.46166 0.46242 Eigenvalues --- 0.46547 0.46749 0.46965 0.47009 0.47287 Eigenvalues --- 0.47985 0.54638 0.95108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.65913830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40371 0.07851 -0.66929 0.26454 -0.05722 RFO-DIIS coefs: -0.06669 0.04272 0.00372 Iteration 1 RMS(Cart)= 0.00889055 RMS(Int)= 0.00001918 Iteration 2 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92504 0.00002 -0.00047 0.00017 -0.00030 2.92474 R2 2.87762 0.00002 0.00082 -0.00043 0.00039 2.87801 R3 2.68533 0.00011 -0.00029 0.00023 -0.00006 2.68527 R4 2.06836 0.00000 0.00005 0.00001 0.00006 2.06842 R5 2.81659 0.00010 0.00004 -0.00006 -0.00002 2.81656 R6 2.30660 0.00005 0.00006 0.00001 0.00006 2.30667 R7 2.64619 0.00006 0.00009 -0.00003 0.00006 2.64625 R8 2.64901 0.00004 -0.00006 0.00002 -0.00003 2.64897 R9 2.62674 -0.00001 -0.00008 0.00002 -0.00005 2.62668 R10 2.03972 -0.00007 -0.00010 0.00007 -0.00003 2.03969 R11 2.63020 -0.00002 0.00002 0.00000 0.00002 2.63022 R12 2.04681 -0.00000 -0.00000 -0.00001 -0.00001 2.04680 R13 2.63468 0.00000 0.00001 -0.00002 -0.00000 2.63468 R14 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R15 2.62025 -0.00002 0.00000 -0.00001 -0.00000 2.62024 R16 2.04694 -0.00000 -0.00000 -0.00000 -0.00001 2.04693 R17 2.04501 -0.00002 -0.00003 0.00002 -0.00002 2.04499 R18 2.64146 -0.00002 -0.00010 -0.00000 -0.00010 2.64136 R19 2.63472 0.00001 0.00016 -0.00008 0.00008 2.63480 R20 2.62657 0.00004 0.00007 0.00005 0.00012 2.62669 R21 2.04787 0.00001 -0.00004 0.00003 -0.00001 2.04786 R22 2.63237 -0.00003 -0.00007 -0.00002 -0.00008 2.63229 R23 2.04754 0.00000 0.00001 -0.00001 0.00000 2.04754 R24 2.62769 0.00002 0.00001 0.00006 0.00006 2.62776 R25 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.63304 -0.00001 -0.00002 -0.00002 -0.00004 2.63300 R27 2.04788 -0.00000 0.00001 -0.00001 -0.00000 2.04788 R28 2.04336 -0.00001 -0.00004 0.00003 -0.00002 2.04334 R29 1.82272 0.00002 -0.00001 0.00003 0.00002 1.82274 A1 1.94132 0.00003 -0.00039 0.00070 0.00031 1.94163 A2 1.97607 -0.00004 0.00044 -0.00060 -0.00016 1.97591 A3 1.81885 -0.00002 0.00008 -0.00004 0.00004 1.81889 A4 1.91676 0.00007 0.00015 -0.00006 0.00009 1.91685 A5 1.88855 -0.00003 -0.00030 0.00000 -0.00030 1.88826 A6 1.91828 -0.00002 -0.00001 0.00001 -0.00001 1.91827 A7 2.12238 0.00018 -0.00014 -0.00002 -0.00016 2.12222 A8 2.04874 -0.00017 -0.00014 0.00013 -0.00000 2.04874 A9 2.11206 -0.00001 0.00027 -0.00011 0.00016 2.11223 A10 2.14752 0.00014 -0.00031 0.00018 -0.00013 2.14738 A11 2.05720 -0.00006 0.00029 -0.00012 0.00017 2.05737 A12 2.07817 -0.00008 0.00001 -0.00005 -0.00004 2.07813 A13 2.09830 0.00003 0.00004 0.00000 0.00005 2.09834 A14 2.09970 0.00001 0.00006 -0.00000 0.00005 2.09976 A15 2.08518 -0.00005 -0.00010 0.00000 -0.00010 2.08508 A16 2.09812 0.00001 -0.00008 0.00004 -0.00004 2.09808 A17 2.08939 -0.00000 0.00007 -0.00003 0.00004 2.08943 A18 2.09567 -0.00000 0.00001 -0.00001 -0.00000 2.09566 A19 2.09401 -0.00001 0.00006 -0.00004 0.00002 2.09403 A20 2.09455 0.00000 -0.00007 0.00006 -0.00001 2.09454 A21 2.09462 0.00000 0.00001 -0.00001 -0.00000 2.09462 A22 2.09295 0.00000 -0.00002 0.00001 -0.00001 2.09294 A23 2.09638 -0.00001 0.00003 -0.00003 -0.00000 2.09638 A24 2.09385 0.00000 -0.00001 0.00002 0.00001 2.09386 A25 2.10472 0.00004 -0.00002 0.00004 0.00002 2.10474 A26 2.07419 -0.00003 -0.00000 -0.00005 -0.00005 2.07413 A27 2.10428 -0.00001 0.00002 0.00001 0.00003 2.10431 A28 2.08749 -0.00005 0.00069 -0.00032 0.00037 2.08786 A29 2.11760 0.00007 -0.00063 0.00027 -0.00036 2.11724 A30 2.07781 -0.00002 -0.00009 0.00005 -0.00003 2.07778 A31 2.10368 0.00001 -0.00000 0.00000 0.00000 2.10369 A32 2.09218 0.00001 0.00012 0.00008 0.00020 2.09239 A33 2.08731 -0.00002 -0.00012 -0.00009 -0.00021 2.08711 A34 2.09804 -0.00001 0.00009 -0.00006 0.00004 2.09807 A35 2.08830 0.00000 -0.00007 0.00002 -0.00005 2.08825 A36 2.09684 0.00000 -0.00002 0.00003 0.00001 2.09686 A37 2.08540 -0.00000 -0.00006 0.00002 -0.00004 2.08536 A38 2.09831 0.00000 -0.00001 0.00002 0.00001 2.09832 A39 2.09947 0.00000 0.00007 -0.00004 0.00003 2.09950 A40 2.10118 0.00001 -0.00000 0.00001 0.00001 2.10119 A41 2.09596 -0.00001 0.00002 -0.00003 -0.00000 2.09596 A42 2.08604 0.00000 -0.00002 0.00002 -0.00000 2.08603 A43 2.10024 0.00001 0.00006 -0.00003 0.00003 2.10027 A44 2.08881 -0.00000 -0.00002 -0.00004 -0.00006 2.08875 A45 2.09412 -0.00001 -0.00004 0.00007 0.00003 2.09415 A46 1.89484 0.00006 0.00027 0.00002 0.00029 1.89513 D1 -1.42865 -0.00003 -0.00329 0.00051 -0.00277 -1.43142 D2 1.71122 -0.00003 -0.00159 -0.00019 -0.00179 1.70943 D3 0.73958 0.00005 -0.00306 0.00053 -0.00253 0.73706 D4 -2.40374 0.00005 -0.00137 -0.00017 -0.00154 -2.40528 D5 2.82351 0.00000 -0.00279 0.00020 -0.00259 2.82092 D6 -0.31981 -0.00000 -0.00110 -0.00051 -0.00161 -0.32142 D7 -0.93393 0.00003 0.00768 -0.00002 0.00766 -0.92627 D8 2.23349 0.00004 0.00869 -0.00028 0.00842 2.24191 D9 -3.13534 0.00001 0.00728 0.00028 0.00756 -3.12777 D10 0.03208 0.00002 0.00829 0.00003 0.00832 0.04041 D11 1.05390 0.00001 0.00739 0.00031 0.00770 1.06160 D12 -2.06187 0.00001 0.00841 0.00005 0.00846 -2.05341 D13 1.19608 -0.00004 -0.00122 -0.00004 -0.00126 1.19482 D14 -2.90556 0.00002 -0.00130 0.00040 -0.00090 -2.90645 D15 -0.82979 0.00001 -0.00159 0.00038 -0.00121 -0.83100 D16 0.24136 0.00003 0.01042 -0.00041 0.01000 0.25136 D17 -2.92681 0.00002 0.00970 0.00005 0.00975 -2.91706 D18 -2.89844 0.00004 0.00867 0.00032 0.00898 -2.88946 D19 0.21658 0.00003 0.00795 0.00078 0.00873 0.22531 D20 3.10581 -0.00000 -0.00110 0.00075 -0.00035 3.10546 D21 -0.03247 0.00000 -0.00059 0.00072 0.00013 -0.03234 D22 -0.00890 0.00000 -0.00038 0.00028 -0.00010 -0.00900 D23 3.13600 0.00001 0.00013 0.00025 0.00038 3.13638 D24 -3.11930 -0.00000 0.00038 -0.00037 0.00001 -3.11929 D25 0.02508 0.00000 0.00073 -0.00041 0.00032 0.02539 D26 -0.00319 -0.00001 -0.00031 0.00008 -0.00023 -0.00343 D27 3.14118 -0.00000 0.00004 0.00004 0.00008 3.14126 D28 0.01400 -0.00000 0.00068 -0.00037 0.00030 0.01430 D29 -3.13132 -0.00000 0.00044 -0.00017 0.00027 -3.13105 D30 -3.13087 -0.00000 0.00018 -0.00035 -0.00017 -3.13104 D31 0.00699 -0.00000 -0.00006 -0.00014 -0.00021 0.00679 D32 -0.00696 -0.00000 -0.00029 0.00011 -0.00018 -0.00714 D33 3.13371 -0.00000 -0.00045 0.00018 -0.00026 3.13344 D34 3.13837 -0.00000 -0.00005 -0.00009 -0.00014 3.13823 D35 -0.00415 -0.00000 -0.00021 -0.00002 -0.00023 -0.00438 D36 -0.00512 0.00000 -0.00039 0.00024 -0.00015 -0.00527 D37 3.13852 0.00000 -0.00007 -0.00004 -0.00011 3.13841 D38 3.13740 0.00000 -0.00024 0.00017 -0.00007 3.13733 D39 -0.00214 0.00000 0.00008 -0.00011 -0.00003 -0.00217 D40 0.01019 0.00000 0.00069 -0.00034 0.00036 0.01055 D41 -3.13423 -0.00000 0.00034 -0.00029 0.00004 -3.13419 D42 -3.13345 0.00000 0.00037 -0.00005 0.00032 -3.13313 D43 0.00531 -0.00000 0.00002 -0.00001 0.00000 0.00532 D44 -3.12178 0.00000 0.00082 0.00002 0.00084 -3.12095 D45 0.01666 0.00000 0.00089 -0.00025 0.00064 0.01730 D46 -0.00543 0.00000 -0.00018 0.00027 0.00009 -0.00533 D47 3.13302 -0.00000 -0.00011 0.00001 -0.00011 3.13291 D48 3.12076 -0.00001 -0.00081 -0.00004 -0.00085 3.11991 D49 -0.01374 -0.00000 -0.00091 -0.00012 -0.00102 -0.01476 D50 0.00485 -0.00000 0.00019 -0.00029 -0.00010 0.00475 D51 -3.12965 0.00000 0.00010 -0.00037 -0.00027 -3.12992 D52 0.00161 0.00000 0.00008 -0.00009 -0.00001 0.00160 D53 3.14087 0.00000 0.00018 -0.00008 0.00011 3.14098 D54 -3.13684 0.00000 0.00000 0.00018 0.00018 -3.13666 D55 0.00242 0.00000 0.00011 0.00019 0.00030 0.00272 D56 0.00281 -0.00000 0.00003 -0.00008 -0.00005 0.00276 D57 3.14124 0.00000 -0.00002 0.00016 0.00014 3.14138 D58 -3.13643 -0.00000 -0.00008 -0.00009 -0.00017 -3.13660 D59 0.00200 0.00000 -0.00013 0.00014 0.00002 0.00201 D60 -0.00338 -0.00000 -0.00002 0.00006 0.00004 -0.00334 D61 3.13623 -0.00000 -0.00000 0.00009 0.00008 3.13631 D62 3.14138 -0.00000 0.00003 -0.00018 -0.00015 3.14123 D63 -0.00219 -0.00000 0.00004 -0.00015 -0.00011 -0.00230 D64 -0.00048 0.00000 -0.00009 0.00012 0.00004 -0.00044 D65 3.13400 -0.00000 0.00001 0.00020 0.00021 3.13421 D66 -3.14010 0.00000 -0.00010 0.00010 -0.00000 -3.14011 D67 -0.00562 -0.00000 -0.00001 0.00018 0.00017 -0.00546 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.034497 0.001800 NO RMS Displacement 0.008893 0.001200 NO Predicted change in Energy=-1.212589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074130 0.031463 0.079461 2 6 0 -0.035850 0.117868 1.624281 3 6 0 1.250603 0.088362 2.376370 4 6 0 2.496582 0.275926 1.765385 5 6 0 3.657389 0.279488 2.529951 6 6 0 3.590468 0.079642 3.905754 7 6 0 2.355300 -0.116436 4.521984 8 6 0 1.194613 -0.105731 3.763515 9 1 0 0.229780 -0.250000 4.231869 10 1 0 2.300943 -0.275103 5.592109 11 1 0 4.498084 0.075522 4.497504 12 1 0 4.615865 0.435075 2.050096 13 1 0 2.563338 0.422324 0.698086 14 8 0 -1.103726 0.212424 2.207937 15 6 0 0.188146 1.390455 -0.555995 16 6 0 -0.577050 2.493903 -0.167955 17 6 0 -0.370252 3.737597 -0.753199 18 6 0 0.603436 3.896294 -1.736584 19 6 0 1.363843 2.800526 -2.129900 20 6 0 1.158467 1.553212 -1.543916 21 1 0 1.748780 0.704050 -1.859570 22 1 0 2.120637 2.911767 -2.897541 23 1 0 0.764674 4.865513 -2.193032 24 1 0 -0.972030 4.583159 -0.441929 25 1 0 -1.340434 2.380940 0.592864 26 8 0 0.827803 -0.930407 -0.450180 27 1 0 0.517399 -1.810273 -0.205544 28 1 0 -1.104653 -0.258935 -0.148044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547707 0.000000 3 C 2.652159 1.490460 0.000000 4 C 3.083935 2.541280 1.400338 0.000000 5 C 4.471090 3.806097 2.419242 1.389981 0.000000 6 C 5.298312 4.284479 2.795363 2.411699 1.391851 7 C 5.065571 3.764197 2.421973 2.787965 2.412547 8 C 3.898818 2.477975 1.401777 2.415224 2.781247 9 H 4.173017 2.646772 2.144631 3.390948 3.863338 10 H 6.010344 4.621546 3.402396 3.871140 3.394750 11 H 6.358158 5.367845 3.878853 3.392735 2.149333 12 H 5.103171 4.681922 3.398772 2.144236 1.083118 13 H 2.737097 2.776024 2.156720 1.079359 2.138476 14 O 2.371333 1.220637 2.363605 3.627961 4.772463 15 C 1.522975 2.534415 3.379797 3.458302 4.774197 16 C 2.525421 3.024988 3.949751 4.254930 5.487513 17 C 3.810044 4.343579 5.073292 5.152200 6.241753 18 C 4.323660 5.097118 5.642302 5.380972 6.372695 19 C 3.823186 4.821791 5.260716 4.778069 5.773232 20 C 2.543692 3.677510 4.186039 3.791238 4.946047 21 H 2.745035 3.957996 4.309343 3.725962 4.805303 22 H 4.687824 5.736130 6.045057 5.369531 6.224803 23 H 5.407019 6.144335 6.628479 6.303402 7.190688 24 H 4.668620 5.008442 5.752053 5.954474 6.984639 25 H 2.717931 2.808426 3.892336 4.530847 5.757311 26 O 1.420985 2.479549 3.034145 3.024696 4.283875 27 H 1.955282 2.715155 3.287656 3.486251 4.659353 28 H 1.094563 2.103676 3.469944 4.112928 5.489863 6 7 8 9 10 6 C 0.000000 7 C 1.394211 0.000000 8 C 2.407221 1.386572 0.000000 9 H 3.392526 2.149381 1.082160 0.000000 10 H 2.152327 1.083189 2.143924 2.478023 0.000000 11 H 1.083491 2.151504 3.388881 4.288932 2.479622 12 H 2.149706 3.394782 3.864355 4.946433 4.290579 13 H 3.385492 3.867265 3.398397 4.287789 4.950426 14 O 4.993562 4.174664 2.793458 2.467464 4.825151 15 C 5.762051 5.723036 4.680782 5.061272 6.710975 16 C 6.308087 6.116213 5.035210 5.247707 7.009178 17 C 7.125572 7.078825 6.133570 6.411854 7.968688 18 C 7.438089 7.638109 6.827649 7.276937 8.601851 19 C 6.984997 7.330703 6.573227 7.145902 8.364633 20 C 6.146945 6.404317 5.560776 6.121579 7.454586 21 H 6.084460 6.462607 5.708058 6.350055 7.535990 22 H 7.514396 8.017133 7.371057 8.024998 9.069885 23 H 8.251355 8.511248 7.770365 8.230063 9.454865 24 H 7.745993 7.602483 6.660766 6.829946 8.409797 25 H 6.370635 5.944183 4.760570 4.757076 6.731021 26 O 5.256108 5.264808 4.309276 4.768875 6.253705 27 H 5.469761 5.347567 4.372357 4.712516 6.257040 28 H 6.212251 5.813840 4.539866 4.578693 6.674406 11 12 13 14 15 11 H 0.000000 12 H 2.476481 0.000000 13 H 4.277744 2.457837 0.000000 14 O 6.053192 5.726098 3.971280 0.000000 15 C 6.770707 5.225816 2.855089 3.270475 0.000000 16 C 7.305618 6.010398 3.860505 3.335775 1.397747 17 C 8.042473 6.605034 4.658671 4.661883 2.420697 18 C 8.284349 6.512954 4.673040 5.660790 2.800979 19 C 7.821228 5.800291 3.884860 5.621743 2.418210 20 C 7.059417 5.110847 2.877350 4.581662 1.394274 21 H 6.954574 4.855719 2.698977 4.992304 2.146168 22 H 8.269415 6.069537 4.395662 6.614293 3.395842 23 H 9.035797 7.243244 5.597828 6.671632 3.884366 24 H 8.639383 7.391980 5.577725 5.112969 3.398879 25 H 7.392527 6.433304 4.368830 2.714212 2.153484 26 O 6.241989 4.739761 2.482031 3.478858 2.409722 27 H 6.443658 5.189115 3.160205 3.541785 3.236647 28 H 7.285852 6.167478 3.825468 2.402670 2.135004 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.412643 1.392946 0.000000 19 C 2.776745 2.404265 1.390549 0.000000 20 C 2.406281 2.780962 2.415619 1.393323 0.000000 21 H 3.387421 3.862222 3.393724 2.148597 1.081288 22 H 3.860410 3.388912 2.149190 1.083690 2.145633 23 H 3.394951 2.152526 1.083387 2.151083 3.398199 24 H 2.143843 1.083514 2.151746 3.388707 3.864450 25 H 1.083679 2.143282 3.391350 3.860390 3.390497 26 O 3.712030 4.828811 5.000223 4.126580 2.733855 27 H 4.441302 5.645061 5.909010 5.067453 3.676308 28 H 2.803012 4.108263 4.765182 4.402445 3.217771 21 22 23 24 25 21 H 0.000000 22 H 2.467727 0.000000 23 H 4.289223 2.480341 0.000000 24 H 4.945706 4.288144 2.482384 0.000000 25 H 4.285981 4.944059 4.285534 2.460953 0.000000 26 O 2.346493 4.735324 6.052620 5.799904 4.093191 27 H 3.251756 5.666999 6.969746 6.568885 4.653522 28 H 3.463920 5.292974 5.825489 4.852817 2.751995 26 27 28 26 O 0.000000 27 H 0.964552 0.000000 28 H 2.067981 2.245219 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633135 1.183595 1.005118 2 6 0 0.600375 1.383657 0.091976 3 6 0 1.653657 0.337148 -0.037983 4 6 0 1.477594 -0.981586 0.398924 5 6 0 2.483911 -1.921606 0.209883 6 6 0 3.680019 -1.554170 -0.399680 7 6 0 3.867963 -0.241544 -0.830394 8 6 0 2.859919 0.694458 -0.656238 9 1 0 2.991900 1.714473 -0.992721 10 1 0 4.799082 0.047498 -1.302380 11 1 0 4.465164 -2.287798 -0.538564 12 1 0 2.335082 -2.941668 0.542250 13 1 0 0.558685 -1.277311 0.881798 14 8 0 0.679513 2.435517 -0.522255 15 6 0 -1.708317 0.360626 0.307868 16 6 0 -2.166165 0.749427 -0.954236 17 6 0 -3.164129 0.026275 -1.597019 18 6 0 -3.720661 -1.095385 -0.986732 19 6 0 -3.272336 -1.483345 0.271090 20 6 0 -2.271587 -0.760119 0.916684 21 1 0 -1.932681 -1.063589 1.897619 22 1 0 -3.701875 -2.351513 0.757058 23 1 0 -4.498650 -1.659078 -1.487441 24 1 0 -3.508699 0.340812 -2.574945 25 1 0 -1.743561 1.623097 -1.436386 26 8 0 -0.312729 0.595241 2.258265 27 1 0 0.200712 1.229026 2.773101 28 1 0 -1.022079 2.195393 1.156955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9430487 0.3410940 0.3162031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7888561166 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 0.000216 0.000411 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1278 1207. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 8.58D-15 for 1342 1278. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815262 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054517 0.000209194 0.000006898 2 6 -0.000007285 -0.000091350 0.000023936 3 6 0.000005014 0.000019747 -0.000039813 4 6 -0.000000875 -0.000019159 0.000016617 5 6 -0.000001456 0.000003534 -0.000001294 6 6 0.000006042 0.000002589 -0.000002014 7 6 -0.000005473 -0.000001228 -0.000000651 8 6 0.000010616 0.000005244 0.000018458 9 1 0.000000990 0.000002256 -0.000002314 10 1 0.000004034 0.000000701 0.000000014 11 1 0.000000794 -0.000002531 -0.000001153 12 1 -0.000000109 -0.000001432 -0.000003109 13 1 0.000008474 0.000010848 0.000001580 14 8 0.000000434 0.000012566 -0.000001409 15 6 0.000016396 -0.000078193 -0.000027205 16 6 -0.000000614 -0.000015982 0.000013439 17 6 -0.000000353 0.000016664 -0.000007577 18 6 -0.000012147 0.000004695 0.000008345 19 6 0.000003512 -0.000013465 0.000000648 20 6 -0.000014638 0.000017346 -0.000012759 21 1 0.000000201 0.000000792 0.000010125 22 1 -0.000005034 0.000001113 -0.000002381 23 1 0.000002905 -0.000001742 -0.000003097 24 1 0.000002023 -0.000000348 0.000001690 25 1 -0.000001662 0.000006391 0.000000302 26 8 0.000049904 -0.000070475 0.000006082 27 1 -0.000004241 -0.000004124 -0.000004499 28 1 -0.000002936 -0.000013651 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209194 RMS 0.000030145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081066 RMS 0.000013565 Search for a local minimum. Step number 12 out of a maximum of 152 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 6 7 8 9 10 11 12 DE= -1.29D-06 DEPred=-1.21D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.4180D+00 8.3636D-02 Trust test= 1.06D+00 RLast= 2.79D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00125 0.00192 0.00899 0.01399 0.01459 Eigenvalues --- 0.01685 0.02049 0.02144 0.02162 0.02163 Eigenvalues --- 0.02169 0.02179 0.02183 0.02192 0.02193 Eigenvalues --- 0.02198 0.02200 0.02203 0.02209 0.02228 Eigenvalues --- 0.02277 0.02304 0.04226 0.06107 0.06816 Eigenvalues --- 0.08179 0.15783 0.15966 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16051 Eigenvalues --- 0.16067 0.16122 0.19973 0.21886 0.21989 Eigenvalues --- 0.22004 0.22062 0.22558 0.23097 0.23533 Eigenvalues --- 0.23697 0.25229 0.26652 0.27991 0.30584 Eigenvalues --- 0.33589 0.34318 0.35297 0.35552 0.35574 Eigenvalues --- 0.35575 0.35587 0.35592 0.35613 0.35623 Eigenvalues --- 0.35809 0.35952 0.40426 0.42043 0.42390 Eigenvalues --- 0.42509 0.42842 0.44952 0.46163 0.46305 Eigenvalues --- 0.46620 0.46842 0.46987 0.47015 0.47762 Eigenvalues --- 0.48754 0.54651 0.95084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.62540726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22957 -0.25860 -0.06435 0.05536 0.02159 RFO-DIIS coefs: 0.00904 -0.02034 0.01656 0.01117 Iteration 1 RMS(Cart)= 0.00144027 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92474 0.00001 0.00010 -0.00004 0.00006 2.92480 R2 2.87801 -0.00005 -0.00012 -0.00009 -0.00022 2.87779 R3 2.68527 0.00008 0.00011 0.00013 0.00024 2.68551 R4 2.06842 0.00001 -0.00002 0.00003 0.00001 2.06843 R5 2.81656 0.00001 0.00004 -0.00003 0.00001 2.81657 R6 2.30667 -0.00000 0.00003 -0.00002 0.00000 2.30667 R7 2.64625 0.00000 0.00002 -0.00002 -0.00000 2.64625 R8 2.64897 0.00002 0.00003 0.00001 0.00004 2.64901 R9 2.62668 -0.00000 -0.00000 0.00000 -0.00000 2.62668 R10 2.03969 -0.00000 -0.00003 0.00003 0.00001 2.03970 R11 2.63022 -0.00000 -0.00001 0.00000 -0.00001 2.63021 R12 2.04680 -0.00000 -0.00000 0.00000 0.00000 2.04680 R13 2.63468 -0.00000 0.00001 -0.00001 0.00001 2.63468 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62024 -0.00000 -0.00003 0.00001 -0.00002 2.62022 R16 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R17 2.04499 -0.00000 -0.00001 0.00001 -0.00000 2.04498 R18 2.64136 0.00001 -0.00000 0.00002 0.00002 2.64138 R19 2.63480 -0.00001 -0.00003 0.00000 -0.00003 2.63477 R20 2.62669 0.00001 0.00003 0.00000 0.00003 2.62672 R21 2.04786 0.00000 0.00001 -0.00001 0.00001 2.04786 R22 2.63229 -0.00001 -0.00001 -0.00000 -0.00002 2.63227 R23 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R24 2.62776 0.00001 0.00002 -0.00000 0.00002 2.62778 R25 2.04730 0.00000 0.00000 -0.00000 0.00000 2.04731 R26 2.63300 -0.00000 -0.00002 -0.00000 -0.00002 2.63298 R27 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R28 2.04334 -0.00000 0.00002 -0.00002 -0.00000 2.04334 R29 1.82274 0.00000 0.00001 -0.00000 0.00001 1.82275 A1 1.94163 0.00007 0.00016 0.00029 0.00045 1.94208 A2 1.97591 -0.00006 -0.00011 -0.00028 -0.00039 1.97552 A3 1.81889 -0.00001 -0.00007 0.00002 -0.00004 1.81885 A4 1.91685 0.00001 0.00002 0.00007 0.00009 1.91694 A5 1.88826 -0.00001 0.00002 0.00002 0.00004 1.88830 A6 1.91827 0.00001 -0.00002 -0.00012 -0.00014 1.91813 A7 2.12222 0.00001 0.00014 -0.00016 -0.00001 2.12221 A8 2.04874 -0.00001 -0.00013 0.00013 0.00001 2.04875 A9 2.11223 -0.00000 -0.00004 0.00003 -0.00000 2.11222 A10 2.14738 0.00004 0.00014 -0.00002 0.00012 2.14751 A11 2.05737 -0.00002 -0.00007 -0.00000 -0.00007 2.05730 A12 2.07813 -0.00001 -0.00007 0.00002 -0.00005 2.07807 A13 2.09834 0.00001 0.00004 -0.00001 0.00002 2.09837 A14 2.09976 0.00001 0.00001 0.00002 0.00003 2.09978 A15 2.08508 -0.00001 -0.00004 -0.00001 -0.00005 2.08503 A16 2.09808 0.00000 0.00001 0.00001 0.00001 2.09810 A17 2.08943 -0.00000 -0.00002 -0.00000 -0.00002 2.08941 A18 2.09566 -0.00000 0.00001 -0.00000 0.00001 2.09567 A19 2.09403 -0.00000 -0.00002 0.00000 -0.00002 2.09401 A20 2.09454 0.00000 0.00002 0.00000 0.00002 2.09456 A21 2.09462 0.00000 0.00000 -0.00001 -0.00000 2.09461 A22 2.09294 -0.00000 0.00000 -0.00001 -0.00000 2.09294 A23 2.09638 -0.00000 -0.00001 -0.00000 -0.00001 2.09637 A24 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A25 2.10474 0.00001 0.00004 -0.00001 0.00003 2.10478 A26 2.07413 -0.00001 -0.00006 0.00001 -0.00005 2.07408 A27 2.10431 -0.00000 0.00001 -0.00000 0.00001 2.10432 A28 2.08786 -0.00003 -0.00014 -0.00002 -0.00016 2.08770 A29 2.11724 0.00003 0.00014 0.00004 0.00018 2.11742 A30 2.07778 -0.00001 0.00000 -0.00002 -0.00002 2.07776 A31 2.10369 0.00000 0.00001 0.00001 0.00002 2.10371 A32 2.09239 0.00000 0.00004 0.00000 0.00004 2.09243 A33 2.08711 -0.00001 -0.00005 -0.00001 -0.00007 2.08704 A34 2.09807 -0.00000 -0.00002 -0.00000 -0.00003 2.09805 A35 2.08825 0.00000 0.00001 -0.00000 0.00001 2.08826 A36 2.09686 0.00000 0.00001 0.00001 0.00002 2.09687 A37 2.08536 -0.00000 0.00001 -0.00000 0.00000 2.08536 A38 2.09832 0.00000 0.00001 0.00002 0.00003 2.09835 A39 2.09950 -0.00000 -0.00001 -0.00002 -0.00003 2.09947 A40 2.10119 0.00000 0.00000 0.00001 0.00001 2.10120 A41 2.09596 -0.00000 -0.00001 -0.00002 -0.00003 2.09593 A42 2.08603 0.00000 0.00001 0.00001 0.00002 2.08605 A43 2.10027 0.00000 0.00000 0.00001 0.00001 2.10028 A44 2.08875 -0.00001 -0.00000 -0.00003 -0.00003 2.08872 A45 2.09415 0.00000 -0.00000 0.00003 0.00003 2.09417 A46 1.89513 0.00000 0.00006 -0.00004 0.00001 1.89514 D1 -1.43142 0.00000 0.00195 -0.00005 0.00190 -1.42952 D2 1.70943 -0.00001 0.00147 0.00007 0.00153 1.71096 D3 0.73706 0.00002 0.00201 0.00006 0.00207 0.73912 D4 -2.40528 0.00001 0.00153 0.00017 0.00170 -2.40358 D5 2.82092 -0.00001 0.00189 -0.00022 0.00166 2.82258 D6 -0.32142 -0.00002 0.00140 -0.00011 0.00130 -0.32012 D7 -0.92627 -0.00001 0.00012 -0.00013 -0.00001 -0.92627 D8 2.24191 -0.00001 0.00010 -0.00004 0.00005 2.24196 D9 -3.12777 0.00001 0.00014 -0.00003 0.00011 -3.12766 D10 0.04041 0.00001 0.00011 0.00005 0.00016 0.04057 D11 1.06160 0.00001 0.00014 0.00007 0.00020 1.06180 D12 -2.05341 0.00001 0.00011 0.00015 0.00026 -2.05315 D13 1.19482 -0.00003 -0.00001 0.00012 0.00011 1.19493 D14 -2.90645 0.00003 0.00013 0.00035 0.00048 -2.90597 D15 -0.83100 0.00001 0.00015 0.00034 0.00050 -0.83050 D16 0.25136 -0.00000 -0.00275 0.00002 -0.00273 0.24863 D17 -2.91706 -0.00001 -0.00259 0.00005 -0.00254 -2.91960 D18 -2.88946 0.00001 -0.00225 -0.00010 -0.00235 -2.89181 D19 0.22531 0.00001 -0.00209 -0.00007 -0.00216 0.22315 D20 3.10546 0.00000 0.00022 0.00002 0.00024 3.10570 D21 -0.03234 0.00001 0.00026 0.00009 0.00034 -0.03200 D22 -0.00900 0.00000 0.00006 -0.00000 0.00005 -0.00895 D23 3.13638 0.00001 0.00010 0.00006 0.00016 3.13654 D24 -3.11929 -0.00000 -0.00016 -0.00004 -0.00020 -3.11949 D25 0.02539 -0.00000 -0.00014 -0.00006 -0.00020 0.02520 D26 -0.00343 -0.00000 -0.00001 -0.00001 -0.00002 -0.00345 D27 3.14126 -0.00000 0.00001 -0.00003 -0.00002 3.14124 D28 0.01430 0.00000 -0.00006 0.00004 -0.00002 0.01429 D29 -3.13105 0.00000 -0.00006 -0.00001 -0.00007 -3.13112 D30 -3.13104 -0.00000 -0.00010 -0.00003 -0.00012 -3.13117 D31 0.00679 -0.00000 -0.00010 -0.00007 -0.00018 0.00661 D32 -0.00714 -0.00000 0.00001 -0.00005 -0.00004 -0.00718 D33 3.13344 -0.00000 -0.00001 -0.00004 -0.00004 3.13340 D34 3.13823 -0.00000 0.00001 -0.00001 0.00001 3.13824 D35 -0.00438 -0.00000 -0.00000 0.00001 0.00001 -0.00437 D36 -0.00527 0.00000 0.00004 0.00004 0.00007 -0.00520 D37 3.13841 0.00000 0.00007 0.00001 0.00009 3.13850 D38 3.13733 0.00000 0.00005 0.00002 0.00007 3.13740 D39 -0.00217 0.00000 0.00009 -0.00001 0.00008 -0.00208 D40 0.01055 0.00000 -0.00004 -0.00000 -0.00004 0.01051 D41 -3.13419 -0.00000 -0.00006 0.00002 -0.00004 -3.13423 D42 -3.13313 0.00000 -0.00007 0.00002 -0.00005 -3.13319 D43 0.00532 -0.00000 -0.00010 0.00004 -0.00006 0.00526 D44 -3.12095 0.00000 -0.00001 0.00005 0.00004 -3.12091 D45 0.01730 0.00000 -0.00012 0.00012 0.00001 0.01731 D46 -0.00533 0.00000 0.00001 -0.00003 -0.00002 -0.00535 D47 3.13291 0.00000 -0.00009 0.00005 -0.00005 3.13287 D48 3.11991 -0.00000 -0.00003 -0.00006 -0.00008 3.11982 D49 -0.01476 -0.00001 0.00003 -0.00025 -0.00022 -0.01498 D50 0.00475 -0.00000 -0.00005 0.00002 -0.00003 0.00472 D51 -3.12992 -0.00000 0.00001 -0.00017 -0.00016 -3.13008 D52 0.00160 0.00000 0.00001 0.00003 0.00004 0.00164 D53 3.14098 0.00000 0.00001 0.00005 0.00006 3.14103 D54 -3.13666 0.00000 0.00011 -0.00004 0.00007 -3.13659 D55 0.00272 0.00000 0.00011 -0.00002 0.00009 0.00280 D56 0.00276 -0.00000 0.00000 -0.00002 -0.00002 0.00274 D57 3.14138 0.00000 0.00005 -0.00004 0.00000 3.14138 D58 -3.13660 -0.00000 0.00001 -0.00004 -0.00004 -3.13664 D59 0.00201 -0.00000 0.00005 -0.00006 -0.00001 0.00200 D60 -0.00334 0.00000 -0.00004 0.00002 -0.00002 -0.00336 D61 3.13631 0.00000 -0.00003 0.00001 -0.00001 3.13630 D62 3.14123 -0.00000 -0.00008 0.00004 -0.00004 3.14119 D63 -0.00230 -0.00000 -0.00007 0.00003 -0.00004 -0.00234 D64 -0.00044 0.00000 0.00006 -0.00002 0.00004 -0.00040 D65 3.13421 0.00000 0.00000 0.00018 0.00018 3.13438 D66 -3.14011 0.00000 0.00005 -0.00001 0.00004 -3.14007 D67 -0.00546 0.00000 -0.00001 0.00018 0.00017 -0.00529 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006909 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-4.538620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074379 0.031047 0.078950 2 6 0 -0.036199 0.116101 1.623877 3 6 0 1.250329 0.087868 2.375900 4 6 0 2.496304 0.274714 1.764693 5 6 0 3.657124 0.279241 2.529234 6 6 0 3.590250 0.081098 3.905281 7 6 0 2.355087 -0.114183 4.521780 8 6 0 1.194401 -0.104470 3.763313 9 1 0 0.229572 -0.248173 4.231844 10 1 0 2.300752 -0.271447 5.592115 11 1 0 4.497875 0.077684 4.497019 12 1 0 4.615583 0.434202 2.049144 13 1 0 2.563083 0.419911 0.697228 14 8 0 -1.104175 0.208892 2.207633 15 6 0 0.188370 1.390111 -0.555878 16 6 0 -0.576548 2.493550 -0.167222 17 6 0 -0.369512 3.737523 -0.751829 18 6 0 0.604117 3.896477 -1.735218 19 6 0 1.364233 2.800718 -2.129159 20 6 0 1.158642 1.553166 -1.543779 21 1 0 1.748829 0.704049 -1.859786 22 1 0 2.120967 2.912193 -2.896823 23 1 0 0.765587 4.865878 -2.191198 24 1 0 -0.971042 4.583070 -0.440045 25 1 0 -1.339946 2.380415 0.593562 26 8 0 0.827328 -0.931067 -0.450970 27 1 0 0.516332 -1.810927 -0.207053 28 1 0 -1.104938 -0.259014 -0.148838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547738 0.000000 3 C 2.652180 1.490466 0.000000 4 C 3.083750 2.541369 1.400336 0.000000 5 C 4.470974 3.806168 2.419256 1.389981 0.000000 6 C 5.298379 4.284525 2.795404 2.411705 1.391847 7 C 5.065781 3.764189 2.422007 2.787959 2.412534 8 C 3.899064 2.477945 1.401798 2.415205 2.781220 9 H 4.173354 2.646662 2.144620 3.390918 3.863309 10 H 6.010635 4.621519 3.402430 3.871136 3.394737 11 H 6.358225 5.367891 3.878893 3.392745 2.149341 12 H 5.102935 4.681999 3.398773 2.144223 1.083118 13 H 2.736730 2.776192 2.156737 1.079362 2.138448 14 O 2.371372 1.220638 2.363610 3.628220 4.772667 15 C 1.522859 2.534732 3.379189 3.457704 4.773280 16 C 2.525212 3.025273 3.948703 4.254168 5.486166 17 C 3.809890 4.343936 5.072136 5.151391 6.240104 18 C 4.323553 5.097526 5.641310 5.380233 6.371091 19 C 3.823144 4.822205 5.260046 4.777485 5.771986 20 C 2.543705 3.677886 4.185617 3.790747 4.945173 21 H 2.745125 3.958271 4.309201 3.725573 4.804742 22 H 4.687832 5.736569 6.044537 5.369068 6.223689 23 H 5.406913 6.144757 6.627423 6.302637 7.188929 24 H 4.668434 5.008744 5.750728 5.953594 6.982799 25 H 2.717723 2.808634 3.891275 4.530159 5.756081 26 O 1.421110 2.479361 3.034527 3.024657 4.284181 27 H 1.955403 2.714964 3.288741 3.486828 4.660541 28 H 1.094566 2.103671 3.470145 4.112835 5.489902 6 7 8 9 10 6 C 0.000000 7 C 1.394214 0.000000 8 C 2.407214 1.386563 0.000000 9 H 3.392524 2.149379 1.082159 0.000000 10 H 2.152324 1.083190 2.143924 2.478037 0.000000 11 H 1.083490 2.151504 3.388871 4.288930 2.479612 12 H 2.149706 3.394775 3.864328 4.946404 4.290574 13 H 3.385479 3.867262 3.398403 4.287787 4.950425 14 O 4.993592 4.174464 2.793169 2.466824 4.824829 15 C 5.760923 5.721903 4.679880 5.060430 6.709750 16 C 6.306141 6.114041 5.033396 5.245823 7.006713 17 C 7.123050 7.076019 6.131333 6.409499 7.965411 18 C 7.435679 7.635530 6.825676 7.274904 8.598835 19 C 6.983262 7.328945 6.571924 7.144617 8.362615 20 C 6.145889 6.403322 5.560059 6.120932 7.453496 21 H 6.083986 6.462309 5.707918 6.350025 7.535717 22 H 7.512823 8.015574 7.369951 8.023913 9.068072 23 H 8.248629 8.508325 7.768168 8.227776 9.451391 24 H 7.743061 7.599146 6.658107 6.827073 8.405826 25 H 6.368765 5.941985 4.758665 4.754993 6.728490 26 O 5.256913 5.265889 4.310242 4.769948 6.254994 27 H 5.471747 5.349937 4.374424 4.714684 6.259753 28 H 6.212595 5.814415 4.540459 4.579455 6.675134 11 12 13 14 15 11 H 0.000000 12 H 2.476500 0.000000 13 H 4.277727 2.457771 0.000000 14 O 6.053221 5.726388 3.971730 0.000000 15 C 6.769496 5.224952 2.854965 3.271536 0.000000 16 C 7.303515 6.009278 3.860640 3.337363 1.397759 17 C 8.039670 6.603678 4.659016 4.663623 2.420738 18 C 8.281625 6.511575 4.673420 5.662386 2.800992 19 C 7.819262 5.799128 3.885093 5.623021 2.418197 20 C 7.058241 5.109953 2.877297 4.582631 1.394260 21 H 6.954032 4.854980 2.698530 4.992866 2.146133 22 H 8.267589 6.068454 4.395923 6.615500 3.395833 23 H 9.032664 7.241735 5.598269 6.673323 3.884379 24 H 8.636096 7.390504 5.578111 5.114817 3.398917 25 H 7.390515 6.432324 4.368977 2.715939 2.153524 26 O 6.242844 4.739769 2.481199 3.478273 2.409801 27 H 6.445761 5.189883 3.159676 3.540681 3.236647 28 H 7.286211 6.167336 3.825068 2.402476 2.134934 16 17 18 19 20 16 C 0.000000 17 C 1.389999 0.000000 18 C 2.412630 1.392937 0.000000 19 C 2.776721 2.404270 1.390559 0.000000 20 C 2.406265 2.780981 2.415627 1.393314 0.000000 21 H 3.387397 3.862240 3.393741 2.148603 1.081286 22 H 3.860384 3.388901 2.149180 1.083688 2.145635 23 H 3.394959 2.152537 1.083387 2.151072 3.398191 24 H 2.143864 1.083512 2.151746 3.388716 3.864466 25 H 1.083683 2.143259 3.391319 3.860369 3.390503 26 O 3.712059 4.828941 5.000429 4.126839 2.734120 27 H 4.441226 5.645068 5.909099 5.067612 3.676481 28 H 2.802881 4.108133 4.765037 4.402322 3.217709 21 22 23 24 25 21 H 0.000000 22 H 2.467758 0.000000 23 H 4.289221 2.480291 0.000000 24 H 4.945722 4.288136 2.482418 0.000000 25 H 4.285983 4.944036 4.285520 2.460919 0.000000 26 O 2.346812 4.735645 6.052831 5.799996 4.093170 27 H 3.252026 5.667236 6.969840 6.568847 4.653397 28 H 3.463931 5.292866 5.825343 4.852680 2.751904 26 27 28 26 O 0.000000 27 H 0.964556 0.000000 28 H 2.067992 2.245069 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633492 1.185596 1.003345 2 6 0 0.600809 1.384521 0.090974 3 6 0 1.653372 0.337165 -0.038037 4 6 0 1.477304 -0.980571 0.401867 5 6 0 2.483075 -1.921368 0.213796 6 6 0 3.678680 -1.555710 -0.397809 7 6 0 3.866631 -0.244095 -0.831598 8 6 0 2.859130 0.692651 -0.658369 9 1 0 2.991115 1.711892 -0.997183 10 1 0 4.797332 0.043558 -1.305256 11 1 0 4.463428 -2.289911 -0.535902 12 1 0 2.334220 -2.940639 0.548571 13 1 0 0.558765 -1.274993 0.886246 14 8 0 0.680984 2.436023 -0.523740 15 6 0 -1.708056 0.361154 0.307136 16 6 0 -2.165160 0.747639 -0.955961 17 6 0 -3.162669 0.023247 -1.598091 18 6 0 -3.719504 -1.097325 -0.986105 19 6 0 -3.271936 -1.482965 0.272712 20 6 0 -2.271625 -0.758524 0.917605 21 1 0 -1.933185 -1.060266 1.899232 22 1 0 -3.701748 -2.350269 0.759974 23 1 0 -4.497131 -1.662018 -1.486251 24 1 0 -3.506616 0.335967 -2.576817 25 1 0 -1.742383 1.620489 -1.439450 26 8 0 -0.313438 0.599654 2.257853 27 1 0 0.199233 1.234713 2.771893 28 1 0 -1.022756 2.197562 1.153251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9424136 0.3412154 0.3163025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8008038267 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000783 0.000058 0.000051 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1765 492. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-14 for 1279 1277. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815546 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037664 0.000083120 0.000008572 2 6 -0.000001979 -0.000015224 0.000006575 3 6 0.000003799 -0.000001470 -0.000015798 4 6 -0.000002338 0.000006591 0.000006820 5 6 0.000002482 -0.000003703 -0.000000976 6 6 0.000003984 0.000002472 -0.000002500 7 6 -0.000003986 0.000002047 0.000000632 8 6 0.000009088 -0.000003600 0.000010572 9 1 0.000003401 0.000001430 -0.000000986 10 1 0.000002798 0.000000092 -0.000000592 11 1 0.000002054 -0.000000328 -0.000001639 12 1 -0.000000122 -0.000000306 -0.000002257 13 1 0.000005730 -0.000000211 0.000006397 14 8 -0.000002507 0.000004739 -0.000006757 15 6 0.000000412 -0.000033361 -0.000004428 16 6 0.000001895 0.000000650 0.000005373 17 6 -0.000000567 0.000000382 -0.000000359 18 6 -0.000003507 0.000000355 0.000000912 19 6 -0.000000389 -0.000003021 0.000000468 20 6 -0.000004757 0.000004366 -0.000007235 21 1 -0.000001644 -0.000001734 0.000002833 22 1 -0.000002497 -0.000000771 -0.000001717 23 1 -0.000000036 -0.000001372 -0.000001911 24 1 0.000000313 -0.000000133 0.000001381 25 1 -0.000001212 0.000001284 0.000002890 26 8 0.000035764 -0.000036005 -0.000002768 27 1 -0.000007164 -0.000000689 -0.000002958 28 1 -0.000001353 -0.000005598 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083120 RMS 0.000012679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047049 RMS 0.000006768 Search for a local minimum. Step number 13 out of a maximum of 152 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 6 7 8 9 10 11 12 13 DE= -2.84D-07 DEPred=-4.54D-08 R= 6.26D+00 Trust test= 6.26D+00 RLast= 6.59D-03 DXMaxT set to 8.43D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00125 0.00207 0.00897 0.01303 0.01456 Eigenvalues --- 0.01716 0.02066 0.02137 0.02159 0.02164 Eigenvalues --- 0.02171 0.02177 0.02181 0.02191 0.02195 Eigenvalues --- 0.02198 0.02200 0.02203 0.02209 0.02228 Eigenvalues --- 0.02289 0.02340 0.04164 0.06088 0.06278 Eigenvalues --- 0.08046 0.15404 0.15846 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16015 Eigenvalues --- 0.16098 0.16227 0.17241 0.20936 0.21973 Eigenvalues --- 0.22002 0.22024 0.22102 0.23303 0.23539 Eigenvalues --- 0.23813 0.25225 0.26665 0.27979 0.29592 Eigenvalues --- 0.33575 0.34288 0.35414 0.35553 0.35574 Eigenvalues --- 0.35575 0.35586 0.35592 0.35613 0.35623 Eigenvalues --- 0.35800 0.35965 0.40713 0.41066 0.42397 Eigenvalues --- 0.42427 0.42674 0.45185 0.46168 0.46312 Eigenvalues --- 0.46705 0.46917 0.46991 0.47168 0.47755 Eigenvalues --- 0.49180 0.54652 0.95100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.28362483D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65372 -0.33595 -0.37559 0.06442 -0.00659 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00225275 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92480 0.00000 -0.00006 0.00000 -0.00005 2.92475 R2 2.87779 -0.00003 -0.00003 -0.00011 -0.00015 2.87764 R3 2.68551 0.00005 0.00015 0.00004 0.00019 2.68570 R4 2.06843 0.00000 0.00003 0.00000 0.00003 2.06846 R5 2.81657 0.00002 -0.00000 -0.00000 -0.00001 2.81656 R6 2.30667 -0.00000 0.00002 -0.00002 -0.00000 2.30667 R7 2.64625 0.00000 0.00001 -0.00002 -0.00001 2.64624 R8 2.64901 0.00001 0.00002 0.00000 0.00002 2.64903 R9 2.62668 0.00000 -0.00001 0.00001 -0.00001 2.62668 R10 2.03970 -0.00001 0.00000 0.00001 0.00001 2.03971 R11 2.63021 -0.00000 0.00000 -0.00000 0.00000 2.63021 R12 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R13 2.63468 0.00000 0.00000 0.00000 0.00000 2.63468 R14 2.04750 0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62022 -0.00000 -0.00001 0.00000 -0.00000 2.62022 R16 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R17 2.04498 -0.00000 -0.00001 0.00000 -0.00000 2.04498 R18 2.64138 0.00000 -0.00001 0.00001 0.00000 2.64138 R19 2.63477 -0.00000 0.00000 -0.00000 0.00000 2.63477 R20 2.62672 -0.00000 0.00005 -0.00003 0.00002 2.62674 R21 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04787 R22 2.63227 -0.00000 -0.00003 0.00002 -0.00001 2.63226 R23 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 R24 2.62778 0.00000 0.00003 -0.00001 0.00001 2.62779 R25 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 R26 2.63298 -0.00000 -0.00002 0.00000 -0.00002 2.63297 R27 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 R28 2.04334 -0.00000 -0.00001 0.00001 -0.00000 2.04333 R29 1.82275 0.00000 0.00001 -0.00001 0.00000 1.82275 A1 1.94208 0.00002 0.00038 0.00000 0.00039 1.94246 A2 1.97552 -0.00002 -0.00030 0.00000 -0.00030 1.97522 A3 1.81885 -0.00000 -0.00005 0.00010 0.00005 1.81890 A4 1.91694 0.00000 0.00011 -0.00015 -0.00004 1.91690 A5 1.88830 -0.00001 -0.00006 0.00005 -0.00000 1.88829 A6 1.91813 0.00000 -0.00010 0.00002 -0.00008 1.91805 A7 2.12221 0.00002 -0.00007 -0.00003 -0.00010 2.12211 A8 2.04875 -0.00002 0.00001 0.00005 0.00006 2.04881 A9 2.11222 0.00000 0.00006 -0.00002 0.00004 2.11226 A10 2.14751 0.00002 0.00004 -0.00003 0.00001 2.14752 A11 2.05730 -0.00001 0.00001 0.00001 0.00002 2.05732 A12 2.07807 -0.00001 -0.00004 0.00002 -0.00003 2.07805 A13 2.09837 0.00001 0.00003 -0.00001 0.00002 2.09838 A14 2.09978 0.00000 0.00004 0.00001 0.00005 2.09983 A15 2.08503 -0.00001 -0.00007 0.00001 -0.00006 2.08497 A16 2.09810 0.00000 -0.00000 0.00000 0.00000 2.09810 A17 2.08941 -0.00000 -0.00000 -0.00001 -0.00001 2.08940 A18 2.09567 -0.00000 0.00000 0.00000 0.00001 2.09567 A19 2.09401 -0.00000 -0.00001 0.00000 -0.00001 2.09401 A20 2.09456 0.00000 0.00001 -0.00001 0.00000 2.09456 A21 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09461 A22 2.09294 -0.00000 -0.00000 -0.00000 -0.00001 2.09293 A23 2.09637 -0.00000 -0.00001 0.00001 -0.00000 2.09637 A24 2.09387 0.00000 0.00001 -0.00000 0.00001 2.09388 A25 2.10478 0.00001 0.00003 -0.00001 0.00002 2.10479 A26 2.07408 -0.00000 -0.00004 0.00002 -0.00002 2.07406 A27 2.10432 -0.00000 0.00002 -0.00001 0.00000 2.10432 A28 2.08770 -0.00001 -0.00000 0.00003 0.00003 2.08773 A29 2.11742 0.00001 0.00002 -0.00006 -0.00003 2.11739 A30 2.07776 0.00000 -0.00003 0.00003 0.00000 2.07776 A31 2.10371 0.00000 0.00002 -0.00002 -0.00001 2.10370 A32 2.09243 0.00000 0.00007 -0.00002 0.00005 2.09248 A33 2.08704 -0.00000 -0.00009 0.00004 -0.00005 2.08699 A34 2.09805 -0.00000 -0.00001 0.00001 0.00000 2.09805 A35 2.08826 -0.00000 -0.00000 -0.00001 -0.00002 2.08825 A36 2.09687 0.00000 0.00001 0.00000 0.00002 2.09689 A37 2.08536 0.00000 -0.00001 0.00001 -0.00000 2.08536 A38 2.09835 0.00000 0.00002 -0.00000 0.00002 2.09837 A39 2.09947 -0.00000 -0.00001 -0.00001 -0.00002 2.09944 A40 2.10120 0.00000 0.00001 -0.00001 0.00000 2.10120 A41 2.09593 -0.00000 -0.00002 0.00001 -0.00001 2.09592 A42 2.08605 0.00000 0.00001 -0.00000 0.00001 2.08606 A43 2.10028 -0.00000 0.00001 -0.00001 0.00000 2.10028 A44 2.08872 -0.00000 -0.00004 -0.00001 -0.00005 2.08867 A45 2.09417 0.00000 0.00003 0.00002 0.00005 2.09422 A46 1.89514 -0.00000 0.00010 -0.00016 -0.00006 1.89508 D1 -1.42952 -0.00000 0.00001 0.00002 0.00002 -1.42950 D2 1.71096 -0.00000 0.00007 0.00012 0.00019 1.71115 D3 0.73912 0.00001 0.00023 -0.00018 0.00004 0.73917 D4 -2.40358 0.00001 0.00029 -0.00008 0.00021 -2.40337 D5 2.82258 -0.00000 -0.00008 -0.00010 -0.00018 2.82240 D6 -0.32012 -0.00000 -0.00002 0.00000 -0.00002 -0.32014 D7 -0.92627 0.00000 0.00215 -0.00004 0.00211 -0.92417 D8 2.24196 0.00000 0.00238 -0.00004 0.00233 2.24429 D9 -3.12766 0.00001 0.00217 0.00007 0.00224 -3.12542 D10 0.04057 0.00001 0.00240 0.00007 0.00247 0.04304 D11 1.06180 0.00001 0.00226 0.00011 0.00237 1.06417 D12 -2.05315 0.00001 0.00249 0.00010 0.00260 -2.05055 D13 1.19493 -0.00001 -0.00029 0.00052 0.00023 1.19516 D14 -2.90597 0.00001 0.00008 0.00041 0.00048 -2.90549 D15 -0.83050 0.00001 0.00002 0.00039 0.00041 -0.83010 D16 0.24863 0.00001 0.00174 0.00005 0.00179 0.25042 D17 -2.91960 0.00000 0.00172 0.00003 0.00175 -2.91785 D18 -2.89181 0.00001 0.00168 -0.00006 0.00162 -2.89019 D19 0.22315 0.00000 0.00165 -0.00008 0.00157 0.22472 D20 3.10570 0.00000 -0.00002 0.00000 -0.00001 3.10569 D21 -0.03200 -0.00000 0.00023 -0.00015 0.00008 -0.03192 D22 -0.00895 0.00000 0.00001 0.00002 0.00003 -0.00892 D23 3.13654 0.00000 0.00026 -0.00014 0.00012 3.13666 D24 -3.11949 0.00000 -0.00008 0.00008 0.00001 -3.11949 D25 0.02520 0.00000 0.00002 0.00001 0.00003 0.02522 D26 -0.00345 -0.00000 -0.00010 0.00007 -0.00003 -0.00348 D27 3.14124 -0.00000 -0.00000 -0.00001 -0.00001 3.14123 D28 0.01429 -0.00000 0.00009 -0.00009 -0.00001 0.01428 D29 -3.13112 -0.00000 0.00006 -0.00004 0.00002 -3.13110 D30 -3.13117 -0.00000 -0.00016 0.00006 -0.00010 -3.13126 D31 0.00661 0.00000 -0.00019 0.00011 -0.00007 0.00654 D32 -0.00718 0.00000 -0.00009 0.00008 -0.00001 -0.00720 D33 3.13340 0.00000 -0.00011 0.00007 -0.00004 3.13336 D34 3.13824 -0.00000 -0.00007 0.00003 -0.00004 3.13820 D35 -0.00437 -0.00000 -0.00009 0.00002 -0.00007 -0.00443 D36 -0.00520 0.00000 -0.00000 0.00001 0.00001 -0.00519 D37 3.13850 -0.00000 -0.00001 -0.00003 -0.00004 3.13846 D38 3.13740 0.00000 0.00002 0.00002 0.00004 3.13744 D39 -0.00208 -0.00000 0.00002 -0.00002 -0.00001 -0.00209 D40 0.01051 -0.00000 0.00010 -0.00008 0.00002 0.01053 D41 -3.13423 -0.00000 -0.00000 -0.00000 -0.00001 -3.13424 D42 -3.13319 0.00000 0.00010 -0.00004 0.00006 -3.13313 D43 0.00526 0.00000 0.00000 0.00004 0.00004 0.00530 D44 -3.12091 0.00000 0.00026 0.00001 0.00027 -3.12064 D45 0.01731 0.00000 0.00019 0.00004 0.00023 0.01754 D46 -0.00535 0.00000 0.00004 0.00001 0.00005 -0.00530 D47 3.13287 0.00000 -0.00003 0.00004 0.00001 3.13288 D48 3.11982 -0.00000 -0.00030 0.00001 -0.00029 3.11954 D49 -0.01498 -0.00000 -0.00044 0.00002 -0.00042 -0.01540 D50 0.00472 -0.00000 -0.00007 0.00001 -0.00006 0.00466 D51 -3.13008 -0.00000 -0.00021 0.00001 -0.00019 -3.13027 D52 0.00164 0.00000 0.00002 -0.00000 0.00001 0.00165 D53 3.14103 0.00000 0.00006 -0.00001 0.00004 3.14107 D54 -3.13659 0.00000 0.00008 -0.00003 0.00005 -3.13654 D55 0.00280 0.00000 0.00012 -0.00005 0.00008 0.00288 D56 0.00274 -0.00000 -0.00004 -0.00002 -0.00006 0.00268 D57 3.14138 -0.00000 0.00004 -0.00005 -0.00002 3.14136 D58 -3.13664 -0.00000 -0.00008 -0.00001 -0.00009 -3.13673 D59 0.00200 -0.00000 -0.00000 -0.00004 -0.00004 0.00195 D60 -0.00336 0.00000 0.00001 0.00004 0.00005 -0.00331 D61 3.13630 -0.00000 0.00003 0.00000 0.00003 3.13633 D62 3.14119 0.00000 -0.00007 0.00007 0.00000 3.14119 D63 -0.00234 -0.00000 -0.00005 0.00003 -0.00002 -0.00236 D64 -0.00040 0.00000 0.00004 -0.00003 0.00001 -0.00038 D65 3.13438 0.00000 0.00018 -0.00004 0.00015 3.13453 D66 -3.14007 0.00000 0.00003 0.00001 0.00004 -3.14003 D67 -0.00529 0.00000 0.00017 -0.00000 0.00017 -0.00512 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008107 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-6.355372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074026 0.031325 0.079116 2 6 0 -0.036281 0.116289 1.624030 3 6 0 1.250112 0.088101 2.376275 4 6 0 2.496032 0.277144 1.765645 5 6 0 3.656689 0.281590 2.530427 6 6 0 3.589735 0.081193 3.906145 7 6 0 2.354636 -0.116263 4.522080 8 6 0 1.194103 -0.106470 3.763385 9 1 0 0.229316 -0.251856 4.231480 10 1 0 2.300242 -0.275315 5.592147 11 1 0 4.497248 0.077687 4.498057 12 1 0 4.615086 0.438277 2.050774 13 1 0 2.562947 0.424201 0.698438 14 8 0 -1.104401 0.208784 2.207571 15 6 0 0.188757 1.390133 -0.556061 16 6 0 -0.574585 2.494203 -0.166098 17 6 0 -0.367696 3.737952 -0.751256 18 6 0 0.604185 3.896033 -1.736503 19 6 0 1.362761 2.799649 -2.131699 20 6 0 1.157329 1.552338 -1.545770 21 1 0 1.746367 0.702740 -1.862620 22 1 0 2.118137 2.910461 -2.900794 23 1 0 0.765546 4.865241 -2.192933 24 1 0 -0.967971 4.583996 -0.438405 25 1 0 -1.336670 2.381794 0.596110 26 8 0 0.828052 -0.930892 -0.450251 27 1 0 0.516824 -1.810717 -0.206497 28 1 0 -1.104450 -0.258995 -0.149018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547709 0.000000 3 C 2.652076 1.490462 0.000000 4 C 3.083830 2.541366 1.400330 0.000000 5 C 4.470995 3.806168 2.419259 1.389977 0.000000 6 C 5.298281 4.284539 2.795422 2.411705 1.391848 7 C 5.065581 3.764208 2.422027 2.787956 2.412532 8 C 3.898843 2.477964 1.401809 2.415190 2.781205 9 H 4.173048 2.646671 2.144617 3.390898 3.863293 10 H 6.010381 4.621541 3.402451 3.871132 3.394734 11 H 6.358123 5.367905 3.878911 3.392745 2.149344 12 H 5.103020 4.681987 3.398767 2.144213 1.083117 13 H 2.737067 2.776241 2.156765 1.079367 2.138409 14 O 2.371388 1.220637 2.363633 3.628098 4.772580 15 C 1.522782 2.534979 3.379402 3.457251 4.773032 16 C 2.525166 3.024700 3.947469 4.251550 5.483666 17 C 3.809836 4.343761 5.071505 5.149070 6.237913 18 C 4.323473 5.098024 5.642031 5.379636 6.370925 19 C 3.823046 4.823198 5.261845 4.778768 5.773920 20 C 2.543614 3.678937 4.187486 3.792587 4.947422 21 H 2.744990 3.959608 4.311877 3.729267 4.808905 22 H 4.687736 5.737852 6.047036 5.371481 6.227060 23 H 5.406832 6.145297 6.628237 6.302028 7.188790 24 H 4.668381 5.008202 5.749381 5.950305 6.979409 25 H 2.717767 2.807159 3.888632 4.526254 5.752050 26 O 1.421209 2.479174 3.034095 3.025178 4.284360 27 H 1.955453 2.714794 3.288455 3.487946 4.661250 28 H 1.094580 2.103693 3.470093 4.113010 5.490001 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407208 1.386561 0.000000 9 H 3.392519 2.149377 1.082158 0.000000 10 H 2.152323 1.083189 2.143927 2.478043 0.000000 11 H 1.083490 2.151506 3.388867 4.288928 2.479612 12 H 2.149710 3.394776 3.864312 4.946387 4.290576 13 H 3.385459 3.867264 3.398418 4.287805 4.950426 14 O 4.993631 4.174632 2.793397 2.467225 4.825071 15 C 5.761185 5.722567 4.680615 5.061454 6.710629 16 C 6.304550 6.113419 5.033150 5.246503 7.006586 17 C 7.122115 7.076308 6.131948 6.411135 7.966365 18 C 7.436800 7.637569 6.827650 7.277523 8.601504 19 C 6.986056 7.332062 6.574648 7.147477 8.366127 20 C 6.148515 6.405980 5.562385 6.123148 7.456301 21 H 6.087937 6.465691 5.710670 6.352225 7.539027 22 H 7.516965 8.019729 7.373397 8.027280 9.072617 23 H 8.249964 8.510698 7.770411 8.230754 9.454527 24 H 7.740997 7.598589 6.658084 6.828381 8.406050 25 H 6.365419 5.939636 4.756880 4.754402 6.726644 26 O 5.256367 5.264803 4.309106 4.768457 6.253614 27 H 5.471374 5.348661 4.373000 4.712574 6.257980 28 H 6.212524 5.814191 4.540211 4.579056 6.674816 11 12 13 14 15 11 H 0.000000 12 H 2.476511 0.000000 13 H 4.277697 2.457699 0.000000 14 O 6.053262 5.726236 3.971565 0.000000 15 C 6.769765 5.224366 2.853694 3.271926 0.000000 16 C 7.301875 6.006166 3.856999 3.337387 1.397760 17 C 8.038688 6.600556 4.655236 4.663948 2.420743 18 C 8.282840 6.510520 4.671114 5.663108 2.800993 19 C 7.822260 5.800584 3.884955 5.623943 2.418193 20 C 7.060984 5.111980 2.878354 4.583462 1.394262 21 H 6.958178 4.859438 2.702481 4.993729 2.146103 22 H 8.272108 6.071611 4.397023 6.616585 3.395832 23 H 9.034136 7.240580 5.595847 6.674109 3.884380 24 H 8.633892 7.386035 5.573480 5.114908 3.398915 25 H 7.387063 6.427807 4.364591 2.715276 2.153559 26 O 6.242273 4.740397 2.483067 3.478110 2.409782 27 H 6.445360 5.191242 3.162338 3.540406 3.236551 28 H 7.286129 6.167525 3.825538 2.402567 2.134875 16 17 18 19 20 16 C 0.000000 17 C 1.390008 0.000000 18 C 2.412633 1.392930 0.000000 19 C 2.776724 2.404271 1.390567 0.000000 20 C 2.406269 2.780982 2.415627 1.393305 0.000000 21 H 3.387381 3.862242 3.393761 2.148624 1.081285 22 H 3.860386 3.388897 2.149180 1.083687 2.145633 23 H 3.394971 2.152545 1.083388 2.151066 3.398181 24 H 2.143860 1.083511 2.151749 3.388724 3.864467 25 H 1.083684 2.143238 3.391301 3.860372 3.390528 26 O 3.712063 4.828926 5.000377 4.126756 2.734048 27 H 4.441300 5.645074 5.908938 5.067295 3.676144 28 H 2.803774 4.108660 4.764851 4.401529 3.216751 21 22 23 24 25 21 H 0.000000 22 H 2.467803 0.000000 23 H 4.289234 2.480268 0.000000 24 H 4.945723 4.288139 2.482448 0.000000 25 H 4.285989 4.944038 4.285508 2.460865 0.000000 26 O 2.346666 4.735554 6.052768 5.799985 4.093260 27 H 3.251458 5.666829 6.969663 6.568923 4.653683 28 H 3.462445 5.291766 5.825141 4.853549 2.753708 26 27 28 26 O 0.000000 27 H 0.964557 0.000000 28 H 2.068031 2.244922 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633253 1.186144 1.002114 2 6 0 0.601214 1.384443 0.089880 3 6 0 1.653591 0.336804 -0.038305 4 6 0 1.476416 -0.981172 0.400414 5 6 0 2.482114 -1.922206 0.213166 6 6 0 3.678750 -1.556568 -0.396434 7 6 0 3.867808 -0.244725 -0.829052 8 6 0 2.860391 0.692259 -0.656653 9 1 0 2.993232 1.711686 -0.994569 10 1 0 4.799320 0.042921 -1.301117 11 1 0 4.463446 -2.290953 -0.533850 12 1 0 2.332376 -2.941655 0.546999 13 1 0 0.557045 -1.275680 0.883171 14 8 0 0.681784 2.435669 -0.525252 15 6 0 -1.708067 0.361534 0.306659 16 6 0 -2.163461 0.745791 -0.957737 17 6 0 -3.161440 0.021367 -1.599120 18 6 0 -3.720458 -1.096981 -0.985076 19 6 0 -3.274547 -1.480420 0.275009 20 6 0 -2.273772 -0.755965 0.919146 21 1 0 -1.936500 -1.056015 1.901692 22 1 0 -3.706054 -2.345993 0.763848 23 1 0 -4.498458 -1.661702 -1.484611 24 1 0 -3.504006 0.332333 -2.578887 25 1 0 -1.739039 1.616933 -1.442864 26 8 0 -0.313058 0.600804 2.256979 27 1 0 0.199465 1.236249 2.770691 28 1 0 -1.022348 2.198250 1.151617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9427600 0.3411392 0.3162440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7881940863 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000354 0.000082 0.000142 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2138 1125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-14 for 1307 1279. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815742 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004711 0.000003459 -0.000000267 2 6 -0.000007049 0.000011791 -0.000002315 3 6 0.000006718 -0.000004277 0.000005253 4 6 -0.000004970 -0.000000982 -0.000001921 5 6 0.000002471 0.000000858 0.000001344 6 6 0.000001492 -0.000000666 -0.000001889 7 6 0.000002786 0.000000146 -0.000000792 8 6 -0.000001791 0.000002274 -0.000002658 9 1 0.000001795 0.000000294 0.000001707 10 1 0.000001729 0.000000764 -0.000000398 11 1 0.000001900 0.000000912 -0.000001784 12 1 0.000000457 -0.000000343 -0.000001884 13 1 -0.000000981 -0.000001442 -0.000002959 14 8 0.000005220 -0.000002334 0.000000411 15 6 -0.000005672 0.000002264 0.000004147 16 6 0.000000952 0.000011579 -0.000002397 17 6 -0.000002742 -0.000005086 0.000002979 18 6 0.000002991 -0.000001670 -0.000002847 19 6 -0.000004406 0.000004180 -0.000000354 20 6 0.000001262 -0.000003393 -0.000001532 21 1 -0.000002924 0.000000411 0.000000250 22 1 -0.000000897 -0.000001242 -0.000000540 23 1 -0.000001610 -0.000000336 -0.000000346 24 1 0.000000115 0.000000957 -0.000000209 25 1 0.000000717 -0.000001038 0.000001350 26 8 0.000010905 -0.000012008 0.000008869 27 1 -0.000005763 -0.000001474 -0.000005351 28 1 0.000002005 -0.000003598 0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012008 RMS 0.000003814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012918 RMS 0.000002571 Search for a local minimum. Step number 14 out of a maximum of 152 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 6 7 8 9 10 11 12 13 14 DE= -1.96D-07 DEPred=-6.36D-08 R= 3.09D+00 Trust test= 3.09D+00 RLast= 6.80D-03 DXMaxT set to 8.43D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00117 0.00190 0.00903 0.01198 0.01458 Eigenvalues --- 0.01705 0.02081 0.02133 0.02162 0.02164 Eigenvalues --- 0.02172 0.02181 0.02185 0.02192 0.02194 Eigenvalues --- 0.02199 0.02200 0.02204 0.02209 0.02229 Eigenvalues --- 0.02275 0.02392 0.04195 0.06099 0.06291 Eigenvalues --- 0.08055 0.15590 0.15864 0.15974 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16106 0.16269 0.17898 0.21269 0.21970 Eigenvalues --- 0.22002 0.22025 0.22156 0.23365 0.23570 Eigenvalues --- 0.23754 0.25235 0.26589 0.27994 0.29569 Eigenvalues --- 0.33609 0.34238 0.35451 0.35553 0.35574 Eigenvalues --- 0.35576 0.35587 0.35595 0.35613 0.35623 Eigenvalues --- 0.35790 0.35971 0.40242 0.40801 0.42413 Eigenvalues --- 0.42460 0.42650 0.45184 0.46175 0.46307 Eigenvalues --- 0.46716 0.46884 0.46974 0.47223 0.47560 Eigenvalues --- 0.48421 0.54658 0.95075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.44129210D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13135 -0.04825 -0.08310 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022649 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92475 -0.00000 -0.00000 -0.00001 -0.00002 2.92473 R2 2.87764 0.00001 -0.00004 0.00005 0.00001 2.87765 R3 2.68570 0.00001 0.00004 0.00001 0.00005 2.68575 R4 2.06846 -0.00000 0.00000 -0.00001 -0.00000 2.06845 R5 2.81656 0.00000 -0.00000 0.00000 0.00000 2.81657 R6 2.30667 -0.00000 -0.00000 -0.00001 -0.00001 2.30666 R7 2.64624 -0.00000 -0.00000 -0.00001 -0.00001 2.64623 R8 2.64903 -0.00000 0.00001 -0.00001 -0.00000 2.64903 R9 2.62668 0.00000 -0.00000 0.00000 0.00000 2.62668 R10 2.03971 0.00000 0.00000 0.00000 0.00001 2.03971 R11 2.63021 -0.00000 -0.00000 -0.00000 -0.00000 2.63021 R12 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R13 2.63468 0.00000 0.00000 0.00000 0.00000 2.63469 R14 2.04750 0.00000 -0.00000 0.00000 -0.00000 2.04750 R15 2.62022 0.00000 -0.00000 0.00000 0.00000 2.62022 R16 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R17 2.04498 0.00000 -0.00000 0.00000 0.00000 2.04498 R18 2.64138 0.00000 0.00000 0.00001 0.00001 2.64140 R19 2.63477 0.00000 -0.00000 0.00001 0.00000 2.63478 R20 2.62674 -0.00000 0.00000 -0.00001 -0.00001 2.62673 R21 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R22 2.63226 0.00000 -0.00000 0.00000 0.00000 2.63226 R23 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62779 -0.00000 0.00000 -0.00001 -0.00000 2.62779 R25 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 R26 2.63297 0.00000 -0.00000 0.00001 0.00000 2.63297 R27 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 R28 2.04333 -0.00000 -0.00000 -0.00000 -0.00001 2.04333 R29 1.82275 0.00000 0.00000 0.00000 0.00000 1.82275 A1 1.94246 -0.00001 0.00009 -0.00005 0.00003 1.94250 A2 1.97522 -0.00000 -0.00007 0.00002 -0.00005 1.97517 A3 1.81890 0.00000 0.00000 -0.00001 -0.00000 1.81890 A4 1.91690 0.00001 0.00000 0.00005 0.00005 1.91695 A5 1.88829 0.00000 0.00000 0.00001 0.00001 1.88831 A6 1.91805 -0.00000 -0.00002 -0.00002 -0.00004 1.91801 A7 2.12211 -0.00001 -0.00001 -0.00002 -0.00003 2.12207 A8 2.04881 0.00001 0.00001 0.00002 0.00003 2.04884 A9 2.11226 0.00000 0.00001 0.00000 0.00001 2.11227 A10 2.14752 -0.00001 0.00001 -0.00003 -0.00001 2.14750 A11 2.05732 0.00000 -0.00000 0.00001 0.00001 2.05733 A12 2.07805 0.00000 -0.00001 0.00002 0.00001 2.07805 A13 2.09838 -0.00000 0.00000 -0.00001 -0.00000 2.09838 A14 2.09983 -0.00000 0.00001 -0.00000 0.00000 2.09983 A15 2.08497 0.00000 -0.00001 0.00001 -0.00000 2.08496 A16 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A17 2.08940 0.00000 -0.00000 0.00000 -0.00000 2.08940 A18 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A19 2.09401 -0.00000 -0.00000 0.00000 -0.00000 2.09401 A20 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A21 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09462 A22 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A23 2.09637 0.00000 -0.00000 0.00000 0.00000 2.09637 A24 2.09388 -0.00000 0.00000 -0.00001 -0.00000 2.09388 A25 2.10479 -0.00000 0.00001 -0.00001 -0.00001 2.10479 A26 2.07406 0.00000 -0.00001 0.00001 0.00001 2.07407 A27 2.10432 0.00000 0.00000 -0.00000 -0.00000 2.10432 A28 2.08773 0.00000 -0.00001 0.00003 0.00002 2.08775 A29 2.11739 -0.00000 0.00001 -0.00002 -0.00000 2.11738 A30 2.07776 -0.00000 -0.00000 -0.00001 -0.00001 2.07775 A31 2.10370 0.00000 0.00000 0.00001 0.00001 2.10371 A32 2.09248 -0.00000 0.00001 -0.00002 -0.00001 2.09248 A33 2.08699 0.00000 -0.00001 0.00001 -0.00000 2.08699 A34 2.09805 0.00000 -0.00000 0.00000 0.00000 2.09805 A35 2.08825 0.00000 -0.00000 0.00000 0.00000 2.08825 A36 2.09689 -0.00000 0.00000 -0.00001 -0.00000 2.09689 A37 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A38 2.09837 -0.00000 0.00001 -0.00001 -0.00000 2.09837 A39 2.09944 0.00000 -0.00001 0.00001 0.00000 2.09945 A40 2.10120 0.00000 0.00000 0.00000 0.00001 2.10121 A41 2.09592 -0.00000 -0.00000 0.00000 -0.00000 2.09592 A42 2.08606 -0.00000 0.00000 -0.00001 -0.00000 2.08606 A43 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A44 2.08867 -0.00000 -0.00001 0.00000 -0.00001 2.08866 A45 2.09422 0.00000 0.00001 -0.00000 0.00001 2.09423 A46 1.89508 0.00000 -0.00001 0.00000 -0.00000 1.89508 D1 -1.42950 -0.00000 0.00016 -0.00012 0.00004 -1.42946 D2 1.71115 -0.00000 0.00015 -0.00009 0.00006 1.71121 D3 0.73917 0.00000 0.00018 -0.00009 0.00009 0.73926 D4 -2.40337 0.00000 0.00017 -0.00005 0.00012 -2.40325 D5 2.82240 -0.00000 0.00011 -0.00011 0.00001 2.82240 D6 -0.32014 -0.00000 0.00011 -0.00007 0.00003 -0.32011 D7 -0.92417 -0.00000 0.00028 0.00004 0.00031 -0.92385 D8 2.24429 -0.00000 0.00031 0.00002 0.00033 2.24463 D9 -3.12542 0.00000 0.00030 0.00002 0.00032 -3.12510 D10 0.04304 0.00000 0.00034 0.00000 0.00034 0.04338 D11 1.06417 -0.00000 0.00033 0.00001 0.00034 1.06451 D12 -2.05055 -0.00000 0.00036 -0.00000 0.00036 -2.05020 D13 1.19516 0.00000 0.00004 0.00030 0.00034 1.19550 D14 -2.90549 0.00000 0.00010 0.00028 0.00039 -2.90510 D15 -0.83010 0.00001 0.00009 0.00031 0.00041 -0.82969 D16 0.25042 0.00000 0.00001 -0.00003 -0.00002 0.25040 D17 -2.91785 0.00000 0.00002 -0.00007 -0.00005 -2.91790 D18 -2.89019 -0.00000 0.00002 -0.00007 -0.00005 -2.89024 D19 0.22472 -0.00000 0.00003 -0.00010 -0.00007 0.22464 D20 3.10569 -0.00000 0.00002 -0.00006 -0.00004 3.10564 D21 -0.03192 -0.00000 0.00004 -0.00006 -0.00002 -0.03194 D22 -0.00892 -0.00000 0.00001 -0.00003 -0.00002 -0.00894 D23 3.13666 -0.00000 0.00003 -0.00003 0.00000 3.13666 D24 -3.11949 0.00000 -0.00002 0.00003 0.00001 -3.11947 D25 0.02522 0.00000 -0.00001 0.00005 0.00003 0.02526 D26 -0.00348 0.00000 -0.00001 -0.00000 -0.00001 -0.00349 D27 3.14123 0.00000 -0.00000 0.00001 0.00001 3.14124 D28 0.01428 0.00000 -0.00000 0.00004 0.00003 0.01431 D29 -3.13110 0.00000 -0.00000 0.00002 0.00002 -3.13108 D30 -3.13126 0.00000 -0.00002 0.00003 0.00001 -3.13125 D31 0.00654 0.00000 -0.00002 0.00002 -0.00000 0.00654 D32 -0.00720 -0.00000 -0.00001 -0.00001 -0.00002 -0.00721 D33 3.13336 0.00000 -0.00001 0.00000 -0.00001 3.13335 D34 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13819 D35 -0.00443 0.00000 -0.00001 0.00001 0.00001 -0.00443 D36 -0.00519 -0.00000 0.00001 -0.00002 -0.00001 -0.00521 D37 3.13846 -0.00000 0.00000 -0.00001 -0.00000 3.13846 D38 3.13744 -0.00000 0.00001 -0.00003 -0.00002 3.13742 D39 -0.00209 -0.00000 0.00001 -0.00002 -0.00001 -0.00210 D40 0.01053 0.00000 -0.00000 0.00003 0.00003 0.01056 D41 -3.13424 0.00000 -0.00000 0.00001 0.00001 -3.13423 D42 -3.13313 0.00000 0.00000 0.00001 0.00002 -3.13311 D43 0.00530 -0.00000 0.00000 -0.00001 -0.00001 0.00529 D44 -3.12064 0.00000 0.00004 0.00000 0.00004 -3.12060 D45 0.01754 0.00000 0.00003 -0.00000 0.00003 0.01757 D46 -0.00530 0.00000 0.00001 0.00002 0.00002 -0.00528 D47 3.13288 0.00000 -0.00000 0.00001 0.00001 3.13289 D48 3.11954 0.00000 -0.00004 0.00001 -0.00003 3.11951 D49 -0.01540 0.00000 -0.00007 0.00002 -0.00005 -0.01545 D50 0.00466 -0.00000 -0.00001 -0.00000 -0.00001 0.00465 D51 -3.13027 -0.00000 -0.00004 0.00001 -0.00003 -3.13030 D52 0.00165 -0.00000 0.00000 -0.00002 -0.00002 0.00163 D53 3.14107 -0.00000 0.00001 -0.00001 -0.00000 3.14107 D54 -3.13654 -0.00000 0.00001 -0.00002 -0.00001 -3.13655 D55 0.00288 -0.00000 0.00002 -0.00001 0.00001 0.00289 D56 0.00268 0.00000 -0.00001 0.00001 0.00000 0.00268 D57 3.14136 0.00000 -0.00000 0.00001 0.00001 3.14137 D58 -3.13673 0.00000 -0.00001 0.00000 -0.00001 -3.13674 D59 0.00195 -0.00000 -0.00001 -0.00000 -0.00001 0.00195 D60 -0.00331 0.00000 0.00000 0.00000 0.00001 -0.00331 D61 3.13633 0.00000 0.00000 0.00001 0.00002 3.13634 D62 3.14119 0.00000 -0.00000 0.00001 0.00000 3.14119 D63 -0.00236 0.00000 -0.00001 0.00002 0.00001 -0.00235 D64 -0.00038 -0.00000 0.00001 -0.00001 -0.00000 -0.00039 D65 3.13453 -0.00000 0.00003 -0.00002 0.00001 3.13454 D66 -3.14003 -0.00000 0.00001 -0.00002 -0.00001 -3.14005 D67 -0.00512 -0.00000 0.00004 -0.00003 0.00000 -0.00511 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-4.716310D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4212 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.39 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0813 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2949 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.172 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2152 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.8304 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1913 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8962 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5878 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.3883 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0437 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8757 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0634 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2284 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3114 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4597 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2124 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7139 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0733 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9778 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0096 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0126 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9162 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1131 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9706 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5958 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8351 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5688 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6181 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3174 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.047 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5334 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8905 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5759 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2092 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6476 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.143 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.4826 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2279 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2893 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.39 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0874 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5225 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.337 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6718 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9901 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5803 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.9042 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0417 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3512 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.703 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7115 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3427 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.9508 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.5886 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0733 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.4661 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 60.9725 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4881 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.4776 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.4722 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.5611 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.3482 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.1806 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.5958 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8755 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.9428 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8288 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5111 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7172 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7334 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4452 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.1995 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9791 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8182 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3987 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4082 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.3749 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4123 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5282 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8055 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2541 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2974 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8208 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7622 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1197 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6032 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5786 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5149 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3034 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7995 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0051 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3038 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5007 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7364 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8822 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2672 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3515 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0946 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9702 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7105 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1651 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1534 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.987 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7215 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.112 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1897 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6983 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9768 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1351 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.022 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5954 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9107 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074026 0.031325 0.079116 2 6 0 -0.036281 0.116289 1.624030 3 6 0 1.250112 0.088101 2.376275 4 6 0 2.496032 0.277144 1.765645 5 6 0 3.656689 0.281590 2.530427 6 6 0 3.589735 0.081193 3.906145 7 6 0 2.354636 -0.116263 4.522080 8 6 0 1.194103 -0.106470 3.763385 9 1 0 0.229316 -0.251856 4.231480 10 1 0 2.300242 -0.275315 5.592147 11 1 0 4.497248 0.077687 4.498057 12 1 0 4.615086 0.438277 2.050774 13 1 0 2.562947 0.424201 0.698438 14 8 0 -1.104401 0.208784 2.207571 15 6 0 0.188757 1.390133 -0.556061 16 6 0 -0.574585 2.494203 -0.166098 17 6 0 -0.367696 3.737952 -0.751256 18 6 0 0.604185 3.896033 -1.736503 19 6 0 1.362761 2.799649 -2.131699 20 6 0 1.157329 1.552338 -1.545770 21 1 0 1.746367 0.702740 -1.862620 22 1 0 2.118137 2.910461 -2.900794 23 1 0 0.765546 4.865241 -2.192933 24 1 0 -0.967971 4.583996 -0.438405 25 1 0 -1.336670 2.381794 0.596110 26 8 0 0.828052 -0.930892 -0.450251 27 1 0 0.516824 -1.810717 -0.206497 28 1 0 -1.104450 -0.258995 -0.149018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547709 0.000000 3 C 2.652076 1.490462 0.000000 4 C 3.083830 2.541366 1.400330 0.000000 5 C 4.470995 3.806168 2.419259 1.389977 0.000000 6 C 5.298281 4.284539 2.795422 2.411705 1.391848 7 C 5.065581 3.764208 2.422027 2.787956 2.412532 8 C 3.898843 2.477964 1.401809 2.415190 2.781205 9 H 4.173048 2.646671 2.144617 3.390898 3.863293 10 H 6.010381 4.621541 3.402451 3.871132 3.394734 11 H 6.358123 5.367905 3.878911 3.392745 2.149344 12 H 5.103020 4.681987 3.398767 2.144213 1.083117 13 H 2.737067 2.776241 2.156765 1.079367 2.138409 14 O 2.371388 1.220637 2.363633 3.628098 4.772580 15 C 1.522782 2.534979 3.379402 3.457251 4.773032 16 C 2.525166 3.024700 3.947469 4.251550 5.483666 17 C 3.809836 4.343761 5.071505 5.149070 6.237913 18 C 4.323473 5.098024 5.642031 5.379636 6.370925 19 C 3.823046 4.823198 5.261845 4.778768 5.773920 20 C 2.543614 3.678937 4.187486 3.792587 4.947422 21 H 2.744990 3.959608 4.311877 3.729267 4.808905 22 H 4.687736 5.737852 6.047036 5.371481 6.227060 23 H 5.406832 6.145297 6.628237 6.302028 7.188790 24 H 4.668381 5.008202 5.749381 5.950305 6.979409 25 H 2.717767 2.807159 3.888632 4.526254 5.752050 26 O 1.421209 2.479174 3.034095 3.025178 4.284360 27 H 1.955453 2.714794 3.288455 3.487946 4.661250 28 H 1.094580 2.103693 3.470093 4.113010 5.490001 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407208 1.386561 0.000000 9 H 3.392519 2.149377 1.082158 0.000000 10 H 2.152323 1.083189 2.143927 2.478043 0.000000 11 H 1.083490 2.151506 3.388867 4.288928 2.479612 12 H 2.149710 3.394776 3.864312 4.946387 4.290576 13 H 3.385459 3.867264 3.398418 4.287805 4.950426 14 O 4.993631 4.174632 2.793397 2.467225 4.825071 15 C 5.761185 5.722567 4.680615 5.061454 6.710629 16 C 6.304550 6.113419 5.033150 5.246503 7.006586 17 C 7.122115 7.076308 6.131948 6.411135 7.966365 18 C 7.436800 7.637569 6.827650 7.277523 8.601504 19 C 6.986056 7.332062 6.574648 7.147477 8.366127 20 C 6.148515 6.405980 5.562385 6.123148 7.456301 21 H 6.087937 6.465691 5.710670 6.352225 7.539027 22 H 7.516965 8.019729 7.373397 8.027280 9.072617 23 H 8.249964 8.510698 7.770411 8.230754 9.454527 24 H 7.740997 7.598589 6.658084 6.828381 8.406050 25 H 6.365419 5.939636 4.756880 4.754402 6.726644 26 O 5.256367 5.264803 4.309106 4.768457 6.253614 27 H 5.471374 5.348661 4.373000 4.712574 6.257980 28 H 6.212524 5.814191 4.540211 4.579056 6.674816 11 12 13 14 15 11 H 0.000000 12 H 2.476511 0.000000 13 H 4.277697 2.457699 0.000000 14 O 6.053262 5.726236 3.971565 0.000000 15 C 6.769765 5.224366 2.853694 3.271926 0.000000 16 C 7.301875 6.006166 3.856999 3.337387 1.397760 17 C 8.038688 6.600556 4.655236 4.663948 2.420743 18 C 8.282840 6.510520 4.671114 5.663108 2.800993 19 C 7.822260 5.800584 3.884955 5.623943 2.418193 20 C 7.060984 5.111980 2.878354 4.583462 1.394262 21 H 6.958178 4.859438 2.702481 4.993729 2.146103 22 H 8.272108 6.071611 4.397023 6.616585 3.395832 23 H 9.034136 7.240580 5.595847 6.674109 3.884380 24 H 8.633892 7.386035 5.573480 5.114908 3.398915 25 H 7.387063 6.427807 4.364591 2.715276 2.153559 26 O 6.242273 4.740397 2.483067 3.478110 2.409782 27 H 6.445360 5.191242 3.162338 3.540406 3.236551 28 H 7.286129 6.167525 3.825538 2.402567 2.134875 16 17 18 19 20 16 C 0.000000 17 C 1.390008 0.000000 18 C 2.412633 1.392930 0.000000 19 C 2.776724 2.404271 1.390567 0.000000 20 C 2.406269 2.780982 2.415627 1.393305 0.000000 21 H 3.387381 3.862242 3.393761 2.148624 1.081285 22 H 3.860386 3.388897 2.149180 1.083687 2.145633 23 H 3.394971 2.152545 1.083388 2.151066 3.398181 24 H 2.143860 1.083511 2.151749 3.388724 3.864467 25 H 1.083684 2.143238 3.391301 3.860372 3.390528 26 O 3.712063 4.828926 5.000377 4.126756 2.734048 27 H 4.441300 5.645074 5.908938 5.067295 3.676144 28 H 2.803774 4.108660 4.764851 4.401529 3.216751 21 22 23 24 25 21 H 0.000000 22 H 2.467803 0.000000 23 H 4.289234 2.480268 0.000000 24 H 4.945723 4.288139 2.482448 0.000000 25 H 4.285989 4.944038 4.285508 2.460865 0.000000 26 O 2.346666 4.735554 6.052768 5.799985 4.093260 27 H 3.251458 5.666829 6.969663 6.568923 4.653683 28 H 3.462445 5.291766 5.825141 4.853549 2.753708 26 27 28 26 O 0.000000 27 H 0.964557 0.000000 28 H 2.068031 2.244922 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633253 1.186144 1.002114 2 6 0 0.601214 1.384443 0.089880 3 6 0 1.653591 0.336804 -0.038305 4 6 0 1.476416 -0.981172 0.400414 5 6 0 2.482114 -1.922206 0.213166 6 6 0 3.678750 -1.556568 -0.396434 7 6 0 3.867808 -0.244725 -0.829052 8 6 0 2.860391 0.692259 -0.656653 9 1 0 2.993232 1.711686 -0.994569 10 1 0 4.799320 0.042921 -1.301117 11 1 0 4.463446 -2.290953 -0.533850 12 1 0 2.332376 -2.941655 0.546999 13 1 0 0.557045 -1.275680 0.883171 14 8 0 0.681784 2.435669 -0.525252 15 6 0 -1.708067 0.361534 0.306659 16 6 0 -2.163461 0.745791 -0.957737 17 6 0 -3.161440 0.021367 -1.599120 18 6 0 -3.720458 -1.096981 -0.985076 19 6 0 -3.274547 -1.480420 0.275009 20 6 0 -2.273772 -0.755965 0.919146 21 1 0 -1.936500 -1.056015 1.901692 22 1 0 -3.706054 -2.345993 0.763848 23 1 0 -4.498458 -1.661702 -1.484611 24 1 0 -3.504006 0.332333 -2.578887 25 1 0 -1.739039 1.616933 -1.442864 26 8 0 -0.313058 0.600804 2.256979 27 1 0 0.199465 1.236249 2.770691 28 1 0 -1.022348 2.198250 1.151617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9427600 0.3411392 0.3162440 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14690 -19.13061 -10.27667 -10.24815 -10.19689 Alpha occ. eigenvalues -- -10.19630 -10.19069 -10.19032 -10.18896 -10.18559 Alpha occ. eigenvalues -- -10.18537 -10.18129 -10.18066 -10.18052 -10.17929 Alpha occ. eigenvalues -- -10.17896 -1.06653 -1.04692 -0.87550 -0.87035 Alpha occ. eigenvalues -- -0.79070 -0.77359 -0.76342 -0.75670 -0.71006 Alpha occ. eigenvalues -- -0.64773 -0.62178 -0.62046 -0.60029 -0.57084 Alpha occ. eigenvalues -- -0.55209 -0.52652 -0.51124 -0.49040 -0.47152 Alpha occ. eigenvalues -- -0.46781 -0.45796 -0.45327 -0.44429 -0.44288 Alpha occ. eigenvalues -- -0.43425 -0.43058 -0.41152 -0.38481 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36960 -0.35925 -0.35596 -0.35210 Alpha occ. eigenvalues -- -0.32104 -0.28060 -0.27149 -0.26984 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07996 -0.02812 -0.02371 -0.02100 -0.00314 Alpha virt. eigenvalues -- 0.00755 0.01234 0.01800 0.02112 0.03295 Alpha virt. eigenvalues -- 0.03522 0.03855 0.04476 0.04568 0.05261 Alpha virt. eigenvalues -- 0.05748 0.06388 0.07215 0.07428 0.07844 Alpha virt. eigenvalues -- 0.08130 0.09088 0.09414 0.10618 0.10852 Alpha virt. eigenvalues -- 0.11083 0.11695 0.12286 0.12494 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13773 0.14041 0.14221 0.14641 Alpha virt. eigenvalues -- 0.14839 0.15552 0.15928 0.16113 0.16648 Alpha virt. eigenvalues -- 0.16740 0.17587 0.17840 0.17975 0.18395 Alpha virt. eigenvalues -- 0.18918 0.19117 0.19406 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20115 0.20567 0.20787 0.21317 0.21771 Alpha virt. eigenvalues -- 0.22138 0.22403 0.22795 0.23097 0.23157 Alpha virt. eigenvalues -- 0.23499 0.23876 0.24166 0.24244 0.24899 Alpha virt. eigenvalues -- 0.25059 0.26055 0.26401 0.26862 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27576 0.28071 0.28554 0.28675 Alpha virt. eigenvalues -- 0.29821 0.30272 0.30951 0.31788 0.32030 Alpha virt. eigenvalues -- 0.32287 0.32563 0.32985 0.33767 0.34062 Alpha virt. eigenvalues -- 0.34445 0.35872 0.36320 0.37462 0.38500 Alpha virt. eigenvalues -- 0.38913 0.41847 0.42526 0.43372 0.45017 Alpha virt. eigenvalues -- 0.45327 0.46568 0.47271 0.48500 0.49318 Alpha virt. eigenvalues -- 0.49672 0.50454 0.50782 0.50840 0.51282 Alpha virt. eigenvalues -- 0.51988 0.52291 0.52538 0.52909 0.53341 Alpha virt. eigenvalues -- 0.53757 0.54800 0.55141 0.55572 0.57162 Alpha virt. eigenvalues -- 0.57487 0.58886 0.59921 0.60355 0.60743 Alpha virt. eigenvalues -- 0.60999 0.62474 0.62683 0.63037 0.63516 Alpha virt. eigenvalues -- 0.63881 0.64384 0.64630 0.65085 0.65490 Alpha virt. eigenvalues -- 0.66068 0.66695 0.66986 0.67864 0.68768 Alpha virt. eigenvalues -- 0.69867 0.70273 0.70558 0.70667 0.71119 Alpha virt. eigenvalues -- 0.72116 0.72909 0.73813 0.74642 0.75632 Alpha virt. eigenvalues -- 0.75828 0.76330 0.76767 0.77047 0.78233 Alpha virt. eigenvalues -- 0.79214 0.79698 0.79921 0.80278 0.80880 Alpha virt. eigenvalues -- 0.80986 0.81489 0.81548 0.82197 0.83057 Alpha virt. eigenvalues -- 0.83235 0.83894 0.84353 0.84748 0.85551 Alpha virt. eigenvalues -- 0.86140 0.87892 0.89310 0.90060 0.92101 Alpha virt. eigenvalues -- 0.93167 0.95386 0.96508 0.99072 0.99500 Alpha virt. eigenvalues -- 1.01496 1.02875 1.03204 1.04352 1.06101 Alpha virt. eigenvalues -- 1.06859 1.07993 1.08545 1.11035 1.11981 Alpha virt. eigenvalues -- 1.13371 1.14844 1.15388 1.15866 1.16949 Alpha virt. eigenvalues -- 1.17484 1.18773 1.19289 1.20285 1.21859 Alpha virt. eigenvalues -- 1.22067 1.22726 1.23531 1.25250 1.25713 Alpha virt. eigenvalues -- 1.27556 1.28332 1.28702 1.29799 1.30382 Alpha virt. eigenvalues -- 1.31770 1.32685 1.33029 1.33336 1.33823 Alpha virt. eigenvalues -- 1.34268 1.34932 1.35697 1.36364 1.37445 Alpha virt. eigenvalues -- 1.38141 1.39165 1.40371 1.42776 1.43321 Alpha virt. eigenvalues -- 1.46054 1.47116 1.48143 1.48398 1.51034 Alpha virt. eigenvalues -- 1.51639 1.52979 1.54474 1.55077 1.56432 Alpha virt. eigenvalues -- 1.57552 1.58115 1.59182 1.60370 1.61741 Alpha virt. eigenvalues -- 1.62625 1.63905 1.65041 1.66112 1.67052 Alpha virt. eigenvalues -- 1.68671 1.72177 1.75228 1.75974 1.76480 Alpha virt. eigenvalues -- 1.78397 1.78900 1.79990 1.81226 1.83007 Alpha virt. eigenvalues -- 1.85159 1.86328 1.91575 1.93119 1.95767 Alpha virt. eigenvalues -- 1.96380 1.98504 1.99952 2.00636 2.02849 Alpha virt. eigenvalues -- 2.07131 2.10393 2.12498 2.15832 2.17991 Alpha virt. eigenvalues -- 2.20522 2.21678 2.23183 2.24761 2.30406 Alpha virt. eigenvalues -- 2.33699 2.34530 2.34784 2.35686 2.38777 Alpha virt. eigenvalues -- 2.42747 2.44696 2.47916 2.54672 2.58798 Alpha virt. eigenvalues -- 2.60940 2.62338 2.63680 2.64534 2.65901 Alpha virt. eigenvalues -- 2.66473 2.66746 2.66896 2.68292 2.70232 Alpha virt. eigenvalues -- 2.73347 2.74458 2.75406 2.75692 2.76808 Alpha virt. eigenvalues -- 2.77722 2.78895 2.81954 2.82933 2.83572 Alpha virt. eigenvalues -- 2.83768 2.84585 2.85328 2.87309 2.89311 Alpha virt. eigenvalues -- 2.90167 2.92675 2.94276 2.94630 2.97863 Alpha virt. eigenvalues -- 2.98406 2.99597 3.02893 3.05999 3.07648 Alpha virt. eigenvalues -- 3.09188 3.10448 3.11573 3.11915 3.12243 Alpha virt. eigenvalues -- 3.14041 3.16021 3.16773 3.17743 3.17979 Alpha virt. eigenvalues -- 3.19545 3.21980 3.23134 3.26457 3.28305 Alpha virt. eigenvalues -- 3.28546 3.29589 3.29958 3.30084 3.30770 Alpha virt. eigenvalues -- 3.31926 3.32628 3.33094 3.33661 3.36488 Alpha virt. eigenvalues -- 3.39127 3.39467 3.41011 3.42489 3.43294 Alpha virt. eigenvalues -- 3.44791 3.46028 3.47342 3.48157 3.48764 Alpha virt. eigenvalues -- 3.49933 3.51129 3.51928 3.54840 3.55163 Alpha virt. eigenvalues -- 3.56974 3.57360 3.57997 3.58391 3.59137 Alpha virt. eigenvalues -- 3.60813 3.61851 3.62125 3.62838 3.63784 Alpha virt. eigenvalues -- 3.65148 3.65501 3.66438 3.68173 3.68827 Alpha virt. eigenvalues -- 3.70121 3.71019 3.74226 3.75055 3.75498 Alpha virt. eigenvalues -- 3.76001 3.76464 3.77541 3.79010 3.80163 Alpha virt. eigenvalues -- 3.83099 3.86058 3.86984 3.87216 3.88975 Alpha virt. eigenvalues -- 3.89953 3.91138 3.92088 3.92738 3.93882 Alpha virt. eigenvalues -- 3.94461 3.95636 3.96974 3.97301 4.02133 Alpha virt. eigenvalues -- 4.03595 4.07322 4.09176 4.10554 4.11741 Alpha virt. eigenvalues -- 4.16920 4.18353 4.26307 4.33172 4.53158 Alpha virt. eigenvalues -- 4.53766 4.56111 4.58288 4.64979 4.66253 Alpha virt. eigenvalues -- 4.82179 4.83082 4.86502 4.91577 5.12318 Alpha virt. eigenvalues -- 5.15556 5.29121 5.29533 5.42243 5.51514 Alpha virt. eigenvalues -- 5.85976 6.05274 6.82237 6.87788 6.91144 Alpha virt. eigenvalues -- 7.01553 7.05297 7.06507 7.20259 7.25722 Alpha virt. eigenvalues -- 7.29212 7.36732 23.66671 23.68671 23.90420 Alpha virt. eigenvalues -- 23.97426 24.00283 24.00324 24.05300 24.07912 Alpha virt. eigenvalues -- 24.09866 24.10805 24.13320 24.14022 24.19473 Alpha virt. eigenvalues -- 24.20929 50.02284 50.05057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.600203 -1.306793 0.308568 -0.137297 -0.188021 0.019911 2 C -1.306793 8.434779 -1.974478 0.374242 0.230170 -0.068886 3 C 0.308568 -1.974478 10.025973 -0.134951 0.039651 -1.006537 4 C -0.137297 0.374242 -0.134951 8.783485 -1.107118 0.282674 5 C -0.188021 0.230170 0.039651 -1.107118 8.958391 -0.211080 6 C 0.019911 -0.068886 -1.006537 0.282674 -0.211080 5.636152 7 C -0.112299 -0.075799 0.543479 -0.374926 0.774824 -0.042818 8 C 0.058643 -0.293027 -2.711015 -1.628802 -2.487708 1.136956 9 H 0.006280 -0.006788 -0.126792 0.004034 -0.011757 0.033625 10 H 0.000292 0.003257 0.022402 -0.007373 0.022586 -0.080387 11 H -0.000054 0.001091 -0.001228 0.021226 -0.068814 0.447514 12 H 0.001568 -0.000772 0.043438 -0.066707 0.438753 -0.090037 13 H 0.017382 0.026247 -0.130102 0.460564 -0.038932 0.020960 14 O -0.038965 0.402259 0.085091 -0.041499 -0.002871 -0.010411 15 C -2.062178 0.615338 -0.280539 0.347750 0.181727 -0.028299 16 C 0.495161 -0.173859 -0.133251 0.443183 0.152899 -0.005547 17 C -0.531743 0.155157 -0.066885 0.089366 0.016425 -0.002655 18 C 0.113772 -0.016195 0.024727 -0.013360 -0.010393 -0.000039 19 C -0.470010 -0.128767 0.046817 -0.055827 0.049490 -0.000794 20 C 0.677322 -0.123628 0.386616 -0.563854 -0.242082 0.014907 21 H 0.028504 -0.016558 -0.007260 0.002842 0.004455 0.000386 22 H 0.001216 0.001879 -0.000786 0.000264 -0.000317 0.000002 23 H 0.000300 -0.000297 0.000258 -0.000254 -0.000095 -0.000004 24 H 0.003504 -0.000941 0.000501 -0.000192 -0.000121 0.000004 25 H -0.002675 0.035385 -0.012206 0.006761 0.000057 -0.000087 26 O 0.067143 -0.276808 0.191007 -0.136739 -0.032748 -0.000182 27 H 0.176468 -0.044852 0.032048 -0.032759 -0.015549 0.001692 28 H 0.457238 -0.153339 0.026656 0.004814 0.002161 -0.000135 7 8 9 10 11 12 1 C -0.112299 0.058643 0.006280 0.000292 -0.000054 0.001568 2 C -0.075799 -0.293027 -0.006788 0.003257 0.001091 -0.000772 3 C 0.543479 -2.711015 -0.126792 0.022402 -0.001228 0.043438 4 C -0.374926 -1.628802 0.004034 -0.007373 0.021226 -0.066707 5 C 0.774824 -2.487708 -0.011757 0.022586 -0.068814 0.438753 6 C -0.042818 1.136956 0.033625 -0.080387 0.447514 -0.090037 7 C 5.998697 -0.868621 -0.054764 0.447833 -0.079981 0.020040 8 C -0.868621 12.597478 0.494140 -0.064543 0.023087 -0.001903 9 H -0.054764 0.494140 0.534235 -0.005315 -0.000325 0.000088 10 H 0.447833 -0.064543 -0.005315 0.555524 -0.005040 -0.000340 11 H -0.079981 0.023087 -0.000325 -0.005040 0.554121 -0.005045 12 H 0.020040 -0.001903 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003415 -0.005492 -0.000289 0.000098 -0.000370 -0.004265 14 O 0.025314 -0.138899 0.010371 0.000127 0.000001 0.000034 15 C 0.104351 -0.318257 -0.000580 -0.000098 0.000066 -0.000197 16 C -0.050179 -0.381568 -0.001548 0.000020 -0.000050 -0.000255 17 C -0.012213 -0.106600 -0.000313 0.000019 -0.000016 -0.000036 18 C -0.001992 0.009519 -0.000017 -0.000001 0.000002 0.000001 19 C 0.000564 0.011880 0.000005 -0.000003 0.000005 0.000337 20 C 0.004579 0.564094 0.000530 -0.000054 0.000046 -0.000071 21 H -0.000041 -0.002785 0.000000 -0.000000 0.000000 -0.000001 22 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000010 -0.000124 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000266 -0.006124 -0.000003 0.000000 -0.000000 0.000000 26 O -0.000107 0.107787 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002260 0.029651 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001646 -0.002161 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017382 -0.038965 -2.062178 0.495161 -0.531743 0.113772 2 C 0.026247 0.402259 0.615338 -0.173859 0.155157 -0.016195 3 C -0.130102 0.085091 -0.280539 -0.133251 -0.066885 0.024727 4 C 0.460564 -0.041499 0.347750 0.443183 0.089366 -0.013360 5 C -0.038932 -0.002871 0.181727 0.152899 0.016425 -0.010393 6 C 0.020960 -0.010411 -0.028299 -0.005547 -0.002655 -0.000039 7 C -0.003415 0.025314 0.104351 -0.050179 -0.012213 -0.001992 8 C -0.005492 -0.138899 -0.318257 -0.381568 -0.106600 0.009519 9 H -0.000289 0.010371 -0.000580 -0.001548 -0.000313 -0.000017 10 H 0.000098 0.000127 -0.000098 0.000020 0.000019 -0.000001 11 H -0.000370 0.000001 0.000066 -0.000050 -0.000016 0.000002 12 H -0.004265 0.000034 -0.000197 -0.000255 -0.000036 0.000001 13 H 0.542321 -0.000086 -0.011171 -0.007979 -0.000498 -0.001047 14 O -0.000086 8.221638 -0.085184 0.001640 0.034361 -0.000469 15 C -0.011171 -0.085184 9.135651 -1.163667 0.388336 -0.833068 16 C -0.007979 0.001640 -1.163667 9.181211 -0.504786 0.458751 17 C -0.000498 0.034361 0.388336 -0.504786 6.985523 0.069669 18 C -0.001047 -0.000469 -0.833068 0.458751 0.069669 5.492723 19 C -0.004530 0.007026 0.473698 -0.510906 0.813953 0.109631 20 C 0.007334 -0.004179 -1.219108 -1.618313 -1.407090 0.369164 21 H 0.001239 -0.000027 -0.132481 0.013854 -0.009239 0.029894 22 H 0.000008 -0.000006 0.026013 -0.012164 0.027503 -0.082986 23 H 0.000002 0.000000 -0.007579 0.033137 -0.088008 0.460701 24 H 0.000002 -0.000017 0.024796 -0.075613 0.455962 -0.082010 25 H 0.000009 -0.000522 -0.085630 0.441019 -0.064096 0.025947 26 O -0.008692 0.006454 0.182284 0.221614 0.028409 -0.005011 27 H 0.000007 -0.000964 -0.090226 -0.005726 -0.002718 0.000919 28 H -0.000171 0.001368 0.001872 -0.070044 -0.003648 -0.001339 19 20 21 22 23 24 1 C -0.470010 0.677322 0.028504 0.001216 0.000300 0.003504 2 C -0.128767 -0.123628 -0.016558 0.001879 -0.000297 -0.000941 3 C 0.046817 0.386616 -0.007260 -0.000786 0.000258 0.000501 4 C -0.055827 -0.563854 0.002842 0.000264 -0.000254 -0.000192 5 C 0.049490 -0.242082 0.004455 -0.000317 -0.000095 -0.000121 6 C -0.000794 0.014907 0.000386 0.000002 -0.000004 0.000004 7 C 0.000564 0.004579 -0.000041 0.000006 -0.000001 -0.000010 8 C 0.011880 0.564094 -0.002785 -0.000012 0.000000 -0.000124 9 H 0.000005 0.000530 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000054 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000005 0.000046 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000071 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004530 0.007334 0.001239 0.000008 0.000002 0.000002 14 O 0.007026 -0.004179 -0.000027 -0.000006 0.000000 -0.000017 15 C 0.473698 -1.219108 -0.132481 0.026013 -0.007579 0.024796 16 C -0.510906 -1.618313 0.013854 -0.012164 0.033137 -0.075613 17 C 0.813953 -1.407090 -0.009239 0.027503 -0.088008 0.455962 18 C 0.109631 0.369164 0.029894 -0.082986 0.460701 -0.082010 19 C 7.027587 -1.563924 -0.055084 0.462443 -0.079928 0.026231 20 C -1.563924 10.509464 0.489511 -0.080549 0.024780 -0.009526 21 H -0.055084 0.489511 0.531784 -0.005105 -0.000357 0.000081 22 H 0.462443 -0.080549 -0.005105 0.562179 -0.005160 -0.000367 23 H -0.079928 0.024780 -0.000357 -0.005160 0.562437 -0.005016 24 H 0.026231 -0.009526 0.000081 -0.000367 -0.005016 0.561304 25 H -0.011967 0.018430 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.099111 -0.368453 0.004453 -0.000020 -0.000009 0.000025 27 H -0.020863 0.025305 -0.001041 -0.000002 -0.000000 -0.000001 28 H 0.017860 0.043235 -0.000062 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002675 0.067143 0.176468 0.457238 2 C 0.035385 -0.276808 -0.044852 -0.153339 3 C -0.012206 0.191007 0.032048 0.026656 4 C 0.006761 -0.136739 -0.032759 0.004814 5 C 0.000057 -0.032748 -0.015549 0.002161 6 C -0.000087 -0.000182 0.001692 -0.000135 7 C 0.000266 -0.000107 -0.002260 0.001646 8 C -0.006124 0.107787 0.029651 -0.002161 9 H -0.000003 -0.000183 0.000016 -0.000018 10 H 0.000000 -0.000013 0.000000 -0.000001 11 H -0.000000 0.000011 -0.000000 0.000000 12 H 0.000000 -0.000146 -0.000002 -0.000001 13 H 0.000009 -0.008692 0.000007 -0.000171 14 O -0.000522 0.006454 -0.000964 0.001368 15 C -0.085630 0.182284 -0.090226 0.001872 16 C 0.441019 0.221614 -0.005726 -0.070044 17 C -0.064096 0.028409 -0.002718 -0.003648 18 C 0.025947 -0.005011 0.000919 -0.001339 19 C -0.011967 0.099111 -0.020863 0.017860 20 C 0.018430 -0.368453 0.025305 0.043235 21 H -0.000301 0.004453 -0.001041 -0.000062 22 H 0.000085 -0.000020 -0.000002 0.000015 23 H -0.000351 -0.000009 -0.000000 -0.000001 24 H -0.005191 0.000025 -0.000001 -0.000007 25 H 0.539859 0.000192 -0.000066 0.001114 26 O 0.000192 8.135009 0.227319 -0.038810 27 H -0.000066 0.227319 0.451291 -0.011249 28 H 0.001114 -0.038810 -0.011249 0.573631 Mulliken charges: 1 1 C -0.183440 2 C 0.381983 3 C 0.808798 4 C -0.519547 5 C -0.453982 6 C -0.046885 7 C -0.242174 8 C -0.015593 9 H 0.125368 10 H 0.111012 11 H 0.113751 12 H 0.110738 13 H 0.140864 14 O -0.471585 15 C 0.836376 16 C -0.727037 17 C -0.264138 18 C -0.117494 19 C -0.244033 20 C 0.065512 21 H 0.123339 22 H 0.105864 23 H 0.105446 24 H 0.106725 25 H 0.120092 26 O -0.402898 27 H 0.283561 28 H 0.149376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034064 2 C 0.381983 3 C 0.808798 4 C -0.378682 5 C -0.343244 6 C 0.066865 7 C -0.131162 8 C 0.109775 14 O -0.471585 15 C 0.836376 16 C -0.606945 17 C -0.157413 18 C -0.012048 19 C -0.138169 20 C 0.188852 26 O -0.119336 Electronic spatial extent (au): = 3738.5942 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1213 Y= -2.1660 Z= 1.2277 Tot= 2.7306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0876 YY= -92.7719 ZZ= -90.2246 XY= -1.0591 XZ= 2.3386 YZ= 3.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2738 YY= -4.4106 ZZ= -1.8632 XY= -1.0591 XZ= 2.3386 YZ= 3.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4529 YYY= -23.6645 ZZZ= 16.0452 XYY= 0.5653 XXY= -26.1395 XXZ= -29.4209 XZZ= -6.0112 YZZ= 17.5600 YYZ= 23.3301 XYZ= 5.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3354.1807 YYYY= -989.1535 ZZZZ= -600.0233 XXXY= 37.0255 XXXZ= -33.0165 YYYX= -31.9739 YYYZ= 20.4614 ZZZX= 43.7208 ZZZY= 27.4145 XXYY= -673.6031 XXZZ= -675.5745 YYZZ= -246.1008 XXYZ= 1.1031 YYXZ= -1.6316 ZZXY= 17.0060 N-N= 1.010788194086D+03 E-N=-3.632366092152D+03 KE= 6.885119756513D+02 B after Tr= 0.041930 -0.021359 -0.051075 Rot= 0.999936 -0.008191 0.001668 -0.007603 Ang= -1.29 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54770893 B2=1.49046161 B3=1.40032984 B4=1.3899772 B5=1.39184755 B6=1.39421495 B7=1.40180883 B8=1.08215767 B9=1.08318929 B10=1.08348998 B11=1.08311712 B12=1.07936691 B13=1.22063687 B14=1.52278199 B15=1.39776001 B16=1.39000846 B17=1.3929303 B18=1.39056699 B19=1.39426225 B20=1.08128549 B21=1.08368744 B22=1.08338752 B23=1.08351076 B24=1.08368376 B25=1.42120909 B26=0.96455723 B27=1.09457975 A1=121.58782038 A2=123.04368771 A3=120.22843602 A4=120.21243625 A5=119.97783254 A6=119.06335333 A7=118.83510209 A8=119.9705849 A9=120.01256009 A10=119.71393107 A11=119.45972694 A12=117.38828862 A13=111.2949344 A14=119.61809897 A15=120.53335601 A16=120.20924693 A17=119.48258386 A18=119.04696639 A19=119.67179662 A20=119.52253824 A21=120.28930439 A22=120.14299669 A23=119.89047387 A24=113.17196956 A25=108.58029569 A26=104.21519196 D1=14.34815489 D2=177.9428214 D3=0.81821034 D4=-0.4122647 D5=-0.51112047 D6=179.97908594 D7=-179.51486706 D8=179.76215406 D9=-179.39873502 D10=-179.40819981 D11=179.94586085 D12=-81.90415351 D13=-52.95082052 D14=-178.79945486 D15=0.09462275 D16=0.15342327 D17=-0.30376579 D18=-179.35145147 D19=-179.91068951 D20=179.97684075 D21=-179.7215164 D22=179.50074062 D23=42.35117049 D24=68.47759125 D25=161.71145177 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin O (PCM=ethanol)\\0,1\C,-0.0740260 509,0.0313245453,0.0791164599\C,-0.0362813671,0.1162891619,1.624030460 6\C,1.2501123278,0.0881014966,2.3762754512\C,2.4960323706,0.2771438499 ,1.765644712\C,3.6566891479,0.2815899126,2.5304274893\C,3.589735407,0. 0811932966,3.9061447556\C,2.3546362382,-0.1162627606,4.5220801991\C,1. 1941034872,-0.1064701099,3.763385002\H,0.2293159643,-0.2518557824,4.23 14803544\H,2.3002422419,-0.2753149783,5.5921468866\H,4.4972476899,0.07 76865735,4.4980566498\H,4.6150856486,0.4382773714,2.0507735735\H,2.562 9466315,0.4242011333,0.6984382822\O,-1.1044012087,0.2087839768,2.20757 0581\C,0.1887566698,1.3901329235,-0.5560607093\C,-0.574585199,2.494203 3408,-0.1660982178\C,-0.3676961583,3.7379522059,-0.7512556416\C,0.6041 847883,3.8960333889,-1.7365031168\C,1.3627605674,2.7996487552,-2.13169 93692\C,1.1573291965,1.5523382787,-1.5457697105\H,1.7463673913,0.70273 9524,-1.862620247\H,2.1181367365,2.9104613512,-2.900793561\H,0.7655461 971,4.8652406085,-2.1929331536\H,-0.9679706623,4.5839961938,-0.4384047 968\H,-1.3366700188,2.3817938934,0.5961099745\O,0.8280523781,-0.930891 7126,-0.4502507767\H,0.5168242796,-1.8107166436,-0.2064972034\H,-1.104 4501436,-0.2589952301,-0.1490182488\\Version=ES64L-G16RevC.01\State=1- A\HF=-691.3688157\RMSD=7.892e-09\RMSF=3.814e-06\Dipole=1.0297798,-0.30 18506,-0.0506299\Quadrupole=-2.7007936,2.4230619,0.2777317,-0.5104106, 4.0032085,-2.4763325\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 14 hours 48 minutes 51.6 seconds. Elapsed time: 0 days 1 hours 14 minutes 24.7 seconds. File lengths (MBytes): RWF= 235 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:01:54 2021. 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-13362/632226/Gau-21358.chk" -------------------------------- C14H12O2 benzoin O (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0740260509,0.0313245453,0.0791164599 C,0,-0.0362813671,0.1162891619,1.6240304606 C,0,1.2501123278,0.0881014966,2.3762754512 C,0,2.4960323706,0.2771438499,1.765644712 C,0,3.6566891479,0.2815899126,2.5304274893 C,0,3.589735407,0.0811932966,3.9061447556 C,0,2.3546362382,-0.1162627606,4.5220801991 C,0,1.1941034872,-0.1064701099,3.763385002 H,0,0.2293159643,-0.2518557824,4.2314803544 H,0,2.3002422419,-0.2753149783,5.5921468866 H,0,4.4972476899,0.0776865735,4.4980566498 H,0,4.6150856486,0.4382773714,2.0507735735 H,0,2.5629466315,0.4242011333,0.6984382822 O,0,-1.1044012087,0.2087839768,2.207570581 C,0,0.1887566698,1.3901329235,-0.5560607093 C,0,-0.574585199,2.4942033408,-0.1660982178 C,0,-0.3676961583,3.7379522059,-0.7512556416 C,0,0.6041847883,3.8960333889,-1.7365031168 C,0,1.3627605674,2.7996487552,-2.1316993692 C,0,1.1573291965,1.5523382787,-1.5457697105 H,0,1.7463673913,0.702739524,-1.862620247 H,0,2.1181367365,2.9104613512,-2.900793561 H,0,0.7655461971,4.8652406085,-2.1929331536 H,0,-0.9679706623,4.5839961938,-0.4384047968 H,0,-1.3366700188,2.3817938934,0.5961099745 O,0,0.8280523781,-0.9308917126,-0.4502507767 H,0,0.5168242796,-1.8107166436,-0.2064972034 H,0,-1.1044501436,-0.2589952301,-0.1490182488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4212 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4003 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0794 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3942 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3978 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3906 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0813 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9646 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2949 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 113.172 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 104.2152 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.8304 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1913 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.8962 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5878 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.3883 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.0239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.0437 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.8757 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0634 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2284 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3114 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.4597 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2124 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7139 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0733 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9778 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0096 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0126 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9162 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1131 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9706 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5958 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8351 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5688 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.6181 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.3174 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.047 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5334 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.8905 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.5759 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.2092 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6476 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.143 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.4826 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.2279 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2893 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.39 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0874 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.5225 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.337 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6718 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9901 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 108.5803 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -81.9042 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 98.0417 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 42.3512 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -137.703 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 161.7115 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -18.3427 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -52.9508 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 128.5886 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -179.0733 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 2.4661 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 60.9725 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -117.4881 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 68.4776 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -166.4722 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -47.5611 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 14.3482 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -167.1806 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -165.5958 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 12.8755 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.9428 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.8288 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.5111 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.7172 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.7334 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.4452 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.1995 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9791 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.8182 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3987 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.4082 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.3749 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4123 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.5282 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.8055 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2541 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.2974 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8208 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7622 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1197 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.6032 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.5786 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.5149 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.3034 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.7995 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.0051 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3038 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.5007 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.7364 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.8822 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.2672 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.3515 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0946 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.9702 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.7105 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.1651 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1534 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.987 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.7215 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.112 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1897 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.6983 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9768 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.1351 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.022 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.5954 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9107 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.2933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074026 0.031325 0.079116 2 6 0 -0.036281 0.116289 1.624030 3 6 0 1.250112 0.088101 2.376275 4 6 0 2.496032 0.277144 1.765645 5 6 0 3.656689 0.281590 2.530427 6 6 0 3.589735 0.081193 3.906145 7 6 0 2.354636 -0.116263 4.522080 8 6 0 1.194103 -0.106470 3.763385 9 1 0 0.229316 -0.251856 4.231480 10 1 0 2.300242 -0.275315 5.592147 11 1 0 4.497248 0.077687 4.498057 12 1 0 4.615086 0.438277 2.050774 13 1 0 2.562947 0.424201 0.698438 14 8 0 -1.104401 0.208784 2.207571 15 6 0 0.188757 1.390133 -0.556061 16 6 0 -0.574585 2.494203 -0.166098 17 6 0 -0.367696 3.737952 -0.751256 18 6 0 0.604185 3.896033 -1.736503 19 6 0 1.362761 2.799649 -2.131699 20 6 0 1.157329 1.552338 -1.545770 21 1 0 1.746367 0.702740 -1.862620 22 1 0 2.118137 2.910461 -2.900794 23 1 0 0.765546 4.865241 -2.192933 24 1 0 -0.967971 4.583996 -0.438405 25 1 0 -1.336670 2.381794 0.596110 26 8 0 0.828052 -0.930892 -0.450251 27 1 0 0.516824 -1.810717 -0.206497 28 1 0 -1.104450 -0.258995 -0.149018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547709 0.000000 3 C 2.652076 1.490462 0.000000 4 C 3.083830 2.541366 1.400330 0.000000 5 C 4.470995 3.806168 2.419259 1.389977 0.000000 6 C 5.298281 4.284539 2.795422 2.411705 1.391848 7 C 5.065581 3.764208 2.422027 2.787956 2.412532 8 C 3.898843 2.477964 1.401809 2.415190 2.781205 9 H 4.173048 2.646671 2.144617 3.390898 3.863293 10 H 6.010381 4.621541 3.402451 3.871132 3.394734 11 H 6.358123 5.367905 3.878911 3.392745 2.149344 12 H 5.103020 4.681987 3.398767 2.144213 1.083117 13 H 2.737067 2.776241 2.156765 1.079367 2.138409 14 O 2.371388 1.220637 2.363633 3.628098 4.772580 15 C 1.522782 2.534979 3.379402 3.457251 4.773032 16 C 2.525166 3.024700 3.947469 4.251550 5.483666 17 C 3.809836 4.343761 5.071505 5.149070 6.237913 18 C 4.323473 5.098024 5.642031 5.379636 6.370925 19 C 3.823046 4.823198 5.261845 4.778768 5.773920 20 C 2.543614 3.678937 4.187486 3.792587 4.947422 21 H 2.744990 3.959608 4.311877 3.729267 4.808905 22 H 4.687736 5.737852 6.047036 5.371481 6.227060 23 H 5.406832 6.145297 6.628237 6.302028 7.188790 24 H 4.668381 5.008202 5.749381 5.950305 6.979409 25 H 2.717767 2.807159 3.888632 4.526254 5.752050 26 O 1.421209 2.479174 3.034095 3.025178 4.284360 27 H 1.955453 2.714794 3.288455 3.487946 4.661250 28 H 1.094580 2.103693 3.470093 4.113010 5.490001 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407208 1.386561 0.000000 9 H 3.392519 2.149377 1.082158 0.000000 10 H 2.152323 1.083189 2.143927 2.478043 0.000000 11 H 1.083490 2.151506 3.388867 4.288928 2.479612 12 H 2.149710 3.394776 3.864312 4.946387 4.290576 13 H 3.385459 3.867264 3.398418 4.287805 4.950426 14 O 4.993631 4.174632 2.793397 2.467225 4.825071 15 C 5.761185 5.722567 4.680615 5.061454 6.710629 16 C 6.304550 6.113419 5.033150 5.246503 7.006586 17 C 7.122115 7.076308 6.131948 6.411135 7.966365 18 C 7.436800 7.637569 6.827650 7.277523 8.601504 19 C 6.986056 7.332062 6.574648 7.147477 8.366127 20 C 6.148515 6.405980 5.562385 6.123148 7.456301 21 H 6.087937 6.465691 5.710670 6.352225 7.539027 22 H 7.516965 8.019729 7.373397 8.027280 9.072617 23 H 8.249964 8.510698 7.770411 8.230754 9.454527 24 H 7.740997 7.598589 6.658084 6.828381 8.406050 25 H 6.365419 5.939636 4.756880 4.754402 6.726644 26 O 5.256367 5.264803 4.309106 4.768457 6.253614 27 H 5.471374 5.348661 4.373000 4.712574 6.257980 28 H 6.212524 5.814191 4.540211 4.579056 6.674816 11 12 13 14 15 11 H 0.000000 12 H 2.476511 0.000000 13 H 4.277697 2.457699 0.000000 14 O 6.053262 5.726236 3.971565 0.000000 15 C 6.769765 5.224366 2.853694 3.271926 0.000000 16 C 7.301875 6.006166 3.856999 3.337387 1.397760 17 C 8.038688 6.600556 4.655236 4.663948 2.420743 18 C 8.282840 6.510520 4.671114 5.663108 2.800993 19 C 7.822260 5.800584 3.884955 5.623943 2.418193 20 C 7.060984 5.111980 2.878354 4.583462 1.394262 21 H 6.958178 4.859438 2.702481 4.993729 2.146103 22 H 8.272108 6.071611 4.397023 6.616585 3.395832 23 H 9.034136 7.240580 5.595847 6.674109 3.884380 24 H 8.633892 7.386035 5.573480 5.114908 3.398915 25 H 7.387063 6.427807 4.364591 2.715276 2.153559 26 O 6.242273 4.740397 2.483067 3.478110 2.409782 27 H 6.445360 5.191242 3.162338 3.540406 3.236551 28 H 7.286129 6.167525 3.825538 2.402567 2.134875 16 17 18 19 20 16 C 0.000000 17 C 1.390008 0.000000 18 C 2.412633 1.392930 0.000000 19 C 2.776724 2.404271 1.390567 0.000000 20 C 2.406269 2.780982 2.415627 1.393305 0.000000 21 H 3.387381 3.862242 3.393761 2.148624 1.081285 22 H 3.860386 3.388897 2.149180 1.083687 2.145633 23 H 3.394971 2.152545 1.083388 2.151066 3.398181 24 H 2.143860 1.083511 2.151749 3.388724 3.864467 25 H 1.083684 2.143238 3.391301 3.860372 3.390528 26 O 3.712063 4.828926 5.000377 4.126756 2.734048 27 H 4.441300 5.645074 5.908938 5.067295 3.676144 28 H 2.803774 4.108660 4.764851 4.401529 3.216751 21 22 23 24 25 21 H 0.000000 22 H 2.467803 0.000000 23 H 4.289234 2.480268 0.000000 24 H 4.945723 4.288139 2.482448 0.000000 25 H 4.285989 4.944038 4.285508 2.460865 0.000000 26 O 2.346666 4.735554 6.052768 5.799985 4.093260 27 H 3.251458 5.666829 6.969663 6.568923 4.653683 28 H 3.462445 5.291766 5.825141 4.853549 2.753708 26 27 28 26 O 0.000000 27 H 0.964557 0.000000 28 H 2.068031 2.244922 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633253 1.186144 1.002114 2 6 0 0.601214 1.384443 0.089880 3 6 0 1.653591 0.336804 -0.038305 4 6 0 1.476416 -0.981172 0.400414 5 6 0 2.482114 -1.922206 0.213166 6 6 0 3.678750 -1.556568 -0.396434 7 6 0 3.867808 -0.244725 -0.829052 8 6 0 2.860391 0.692259 -0.656653 9 1 0 2.993232 1.711686 -0.994569 10 1 0 4.799320 0.042921 -1.301117 11 1 0 4.463446 -2.290953 -0.533850 12 1 0 2.332376 -2.941655 0.546999 13 1 0 0.557045 -1.275680 0.883171 14 8 0 0.681784 2.435669 -0.525252 15 6 0 -1.708067 0.361534 0.306659 16 6 0 -2.163461 0.745791 -0.957737 17 6 0 -3.161440 0.021367 -1.599120 18 6 0 -3.720458 -1.096981 -0.985076 19 6 0 -3.274547 -1.480420 0.275009 20 6 0 -2.273772 -0.755965 0.919146 21 1 0 -1.936500 -1.056015 1.901692 22 1 0 -3.706054 -2.345993 0.763848 23 1 0 -4.498458 -1.661702 -1.484611 24 1 0 -3.504006 0.332333 -2.578887 25 1 0 -1.739039 1.616933 -1.442864 26 8 0 -0.313058 0.600804 2.256979 27 1 0 0.199465 1.236249 2.770691 28 1 0 -1.022348 2.198250 1.151617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9427600 0.3411392 0.3162440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7881940863 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632226/Gau-21358.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2138 1125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.00D-14 for 2043 2041. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815742 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.16799046D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.27D+02 6.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.77D+01 8.38D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 5.94D-01 7.27D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.40D-03 4.20D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 6.03D-06 1.81D-04. 80 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 1.01D-08 6.24D-06. 32 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.44D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 2.11D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 87 vectors. Isotropic polarizability for W= 0.000000 229.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14690 -19.13061 -10.27667 -10.24815 -10.19689 Alpha occ. eigenvalues -- -10.19630 -10.19069 -10.19032 -10.18896 -10.18559 Alpha occ. eigenvalues -- -10.18537 -10.18129 -10.18066 -10.18052 -10.17929 Alpha occ. eigenvalues -- -10.17896 -1.06653 -1.04692 -0.87550 -0.87035 Alpha occ. eigenvalues -- -0.79070 -0.77359 -0.76342 -0.75670 -0.71006 Alpha occ. eigenvalues -- -0.64773 -0.62178 -0.62046 -0.60029 -0.57084 Alpha occ. eigenvalues -- -0.55209 -0.52652 -0.51124 -0.49040 -0.47152 Alpha occ. eigenvalues -- -0.46781 -0.45796 -0.45327 -0.44429 -0.44288 Alpha occ. eigenvalues -- -0.43425 -0.43058 -0.41152 -0.38481 -0.37855 Alpha occ. eigenvalues -- -0.37541 -0.36960 -0.35925 -0.35596 -0.35210 Alpha occ. eigenvalues -- -0.32104 -0.28060 -0.27149 -0.26984 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07996 -0.02812 -0.02371 -0.02100 -0.00314 Alpha virt. eigenvalues -- 0.00755 0.01234 0.01800 0.02112 0.03295 Alpha virt. eigenvalues -- 0.03522 0.03855 0.04476 0.04568 0.05261 Alpha virt. eigenvalues -- 0.05748 0.06388 0.07215 0.07428 0.07844 Alpha virt. eigenvalues -- 0.08130 0.09088 0.09414 0.10618 0.10852 Alpha virt. eigenvalues -- 0.11083 0.11695 0.12286 0.12494 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13773 0.14041 0.14221 0.14641 Alpha virt. eigenvalues -- 0.14839 0.15552 0.15928 0.16113 0.16648 Alpha virt. eigenvalues -- 0.16740 0.17587 0.17840 0.17975 0.18395 Alpha virt. eigenvalues -- 0.18918 0.19117 0.19406 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20115 0.20567 0.20787 0.21317 0.21771 Alpha virt. eigenvalues -- 0.22138 0.22403 0.22795 0.23097 0.23157 Alpha virt. eigenvalues -- 0.23499 0.23876 0.24166 0.24244 0.24899 Alpha virt. eigenvalues -- 0.25059 0.26055 0.26401 0.26862 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27576 0.28071 0.28554 0.28675 Alpha virt. eigenvalues -- 0.29821 0.30272 0.30951 0.31788 0.32030 Alpha virt. eigenvalues -- 0.32287 0.32563 0.32985 0.33767 0.34062 Alpha virt. eigenvalues -- 0.34445 0.35872 0.36320 0.37462 0.38500 Alpha virt. eigenvalues -- 0.38913 0.41847 0.42526 0.43372 0.45017 Alpha virt. eigenvalues -- 0.45327 0.46568 0.47271 0.48500 0.49318 Alpha virt. eigenvalues -- 0.49672 0.50454 0.50782 0.50840 0.51282 Alpha virt. eigenvalues -- 0.51988 0.52291 0.52538 0.52909 0.53341 Alpha virt. eigenvalues -- 0.53757 0.54800 0.55141 0.55572 0.57162 Alpha virt. eigenvalues -- 0.57487 0.58886 0.59921 0.60355 0.60743 Alpha virt. eigenvalues -- 0.60999 0.62474 0.62683 0.63037 0.63516 Alpha virt. eigenvalues -- 0.63881 0.64384 0.64630 0.65085 0.65490 Alpha virt. eigenvalues -- 0.66068 0.66695 0.66986 0.67864 0.68768 Alpha virt. eigenvalues -- 0.69867 0.70273 0.70558 0.70667 0.71119 Alpha virt. eigenvalues -- 0.72116 0.72909 0.73813 0.74642 0.75632 Alpha virt. eigenvalues -- 0.75828 0.76330 0.76767 0.77047 0.78233 Alpha virt. eigenvalues -- 0.79214 0.79698 0.79921 0.80278 0.80880 Alpha virt. eigenvalues -- 0.80986 0.81489 0.81548 0.82197 0.83057 Alpha virt. eigenvalues -- 0.83235 0.83894 0.84353 0.84748 0.85551 Alpha virt. eigenvalues -- 0.86140 0.87892 0.89310 0.90060 0.92101 Alpha virt. eigenvalues -- 0.93167 0.95386 0.96508 0.99072 0.99500 Alpha virt. eigenvalues -- 1.01496 1.02875 1.03204 1.04352 1.06101 Alpha virt. eigenvalues -- 1.06859 1.07993 1.08545 1.11035 1.11981 Alpha virt. eigenvalues -- 1.13371 1.14844 1.15388 1.15866 1.16949 Alpha virt. eigenvalues -- 1.17484 1.18773 1.19289 1.20285 1.21859 Alpha virt. eigenvalues -- 1.22067 1.22726 1.23531 1.25250 1.25713 Alpha virt. eigenvalues -- 1.27556 1.28332 1.28702 1.29799 1.30382 Alpha virt. eigenvalues -- 1.31770 1.32685 1.33029 1.33336 1.33823 Alpha virt. eigenvalues -- 1.34268 1.34932 1.35697 1.36364 1.37445 Alpha virt. eigenvalues -- 1.38141 1.39165 1.40371 1.42776 1.43321 Alpha virt. eigenvalues -- 1.46054 1.47116 1.48143 1.48398 1.51034 Alpha virt. eigenvalues -- 1.51639 1.52979 1.54474 1.55077 1.56432 Alpha virt. eigenvalues -- 1.57552 1.58115 1.59182 1.60370 1.61741 Alpha virt. eigenvalues -- 1.62625 1.63905 1.65041 1.66112 1.67052 Alpha virt. eigenvalues -- 1.68671 1.72177 1.75228 1.75974 1.76480 Alpha virt. eigenvalues -- 1.78397 1.78900 1.79990 1.81226 1.83007 Alpha virt. eigenvalues -- 1.85159 1.86328 1.91575 1.93119 1.95767 Alpha virt. eigenvalues -- 1.96380 1.98504 1.99952 2.00636 2.02849 Alpha virt. eigenvalues -- 2.07131 2.10393 2.12498 2.15832 2.17991 Alpha virt. eigenvalues -- 2.20522 2.21678 2.23183 2.24761 2.30406 Alpha virt. eigenvalues -- 2.33699 2.34530 2.34784 2.35686 2.38777 Alpha virt. eigenvalues -- 2.42747 2.44696 2.47916 2.54672 2.58798 Alpha virt. eigenvalues -- 2.60940 2.62338 2.63680 2.64534 2.65901 Alpha virt. eigenvalues -- 2.66473 2.66746 2.66896 2.68292 2.70232 Alpha virt. eigenvalues -- 2.73347 2.74458 2.75406 2.75692 2.76808 Alpha virt. eigenvalues -- 2.77722 2.78895 2.81954 2.82933 2.83572 Alpha virt. eigenvalues -- 2.83768 2.84585 2.85328 2.87309 2.89311 Alpha virt. eigenvalues -- 2.90167 2.92675 2.94276 2.94630 2.97863 Alpha virt. eigenvalues -- 2.98406 2.99597 3.02893 3.05999 3.07648 Alpha virt. eigenvalues -- 3.09188 3.10448 3.11573 3.11915 3.12243 Alpha virt. eigenvalues -- 3.14041 3.16021 3.16773 3.17743 3.17979 Alpha virt. eigenvalues -- 3.19545 3.21980 3.23134 3.26457 3.28305 Alpha virt. eigenvalues -- 3.28546 3.29589 3.29958 3.30084 3.30770 Alpha virt. eigenvalues -- 3.31926 3.32628 3.33094 3.33661 3.36488 Alpha virt. eigenvalues -- 3.39127 3.39467 3.41011 3.42489 3.43294 Alpha virt. eigenvalues -- 3.44791 3.46028 3.47342 3.48157 3.48764 Alpha virt. eigenvalues -- 3.49933 3.51129 3.51928 3.54840 3.55163 Alpha virt. eigenvalues -- 3.56974 3.57360 3.57997 3.58391 3.59137 Alpha virt. eigenvalues -- 3.60813 3.61851 3.62125 3.62838 3.63784 Alpha virt. eigenvalues -- 3.65148 3.65501 3.66438 3.68173 3.68827 Alpha virt. eigenvalues -- 3.70121 3.71019 3.74226 3.75055 3.75498 Alpha virt. eigenvalues -- 3.76001 3.76464 3.77541 3.79010 3.80163 Alpha virt. eigenvalues -- 3.83099 3.86058 3.86984 3.87216 3.88975 Alpha virt. eigenvalues -- 3.89953 3.91138 3.92088 3.92738 3.93882 Alpha virt. eigenvalues -- 3.94461 3.95636 3.96974 3.97301 4.02133 Alpha virt. eigenvalues -- 4.03595 4.07322 4.09176 4.10554 4.11741 Alpha virt. eigenvalues -- 4.16920 4.18353 4.26307 4.33172 4.53158 Alpha virt. eigenvalues -- 4.53766 4.56111 4.58288 4.64979 4.66253 Alpha virt. eigenvalues -- 4.82179 4.83082 4.86502 4.91577 5.12318 Alpha virt. eigenvalues -- 5.15556 5.29121 5.29533 5.42243 5.51514 Alpha virt. eigenvalues -- 5.85976 6.05274 6.82237 6.87788 6.91144 Alpha virt. eigenvalues -- 7.01553 7.05297 7.06507 7.20259 7.25722 Alpha virt. eigenvalues -- 7.29212 7.36732 23.66671 23.68671 23.90420 Alpha virt. eigenvalues -- 23.97426 24.00283 24.00324 24.05300 24.07912 Alpha virt. eigenvalues -- 24.09866 24.10805 24.13320 24.14022 24.19473 Alpha virt. eigenvalues -- 24.20929 50.02284 50.05057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.600203 -1.306793 0.308568 -0.137297 -0.188021 0.019911 2 C -1.306793 8.434780 -1.974478 0.374242 0.230170 -0.068886 3 C 0.308568 -1.974478 10.025973 -0.134951 0.039651 -1.006537 4 C -0.137297 0.374242 -0.134951 8.783486 -1.107118 0.282674 5 C -0.188021 0.230170 0.039651 -1.107118 8.958392 -0.211081 6 C 0.019911 -0.068886 -1.006537 0.282674 -0.211081 5.636152 7 C -0.112299 -0.075799 0.543479 -0.374926 0.774824 -0.042818 8 C 0.058643 -0.293027 -2.711015 -1.628803 -2.487708 1.136956 9 H 0.006280 -0.006788 -0.126792 0.004034 -0.011757 0.033625 10 H 0.000292 0.003257 0.022402 -0.007373 0.022586 -0.080387 11 H -0.000054 0.001091 -0.001228 0.021226 -0.068814 0.447514 12 H 0.001568 -0.000772 0.043438 -0.066707 0.438753 -0.090037 13 H 0.017382 0.026247 -0.130102 0.460564 -0.038932 0.020960 14 O -0.038965 0.402259 0.085091 -0.041499 -0.002871 -0.010411 15 C -2.062177 0.615338 -0.280539 0.347750 0.181727 -0.028299 16 C 0.495161 -0.173859 -0.133251 0.443183 0.152899 -0.005547 17 C -0.531743 0.155157 -0.066885 0.089366 0.016425 -0.002655 18 C 0.113772 -0.016195 0.024727 -0.013360 -0.010393 -0.000039 19 C -0.470010 -0.128768 0.046817 -0.055827 0.049490 -0.000794 20 C 0.677322 -0.123628 0.386616 -0.563854 -0.242082 0.014907 21 H 0.028504 -0.016558 -0.007260 0.002842 0.004455 0.000386 22 H 0.001216 0.001879 -0.000786 0.000264 -0.000317 0.000002 23 H 0.000300 -0.000297 0.000258 -0.000254 -0.000095 -0.000004 24 H 0.003504 -0.000941 0.000501 -0.000192 -0.000121 0.000004 25 H -0.002675 0.035385 -0.012206 0.006761 0.000057 -0.000087 26 O 0.067143 -0.276808 0.191007 -0.136739 -0.032748 -0.000182 27 H 0.176468 -0.044852 0.032048 -0.032759 -0.015549 0.001692 28 H 0.457238 -0.153339 0.026656 0.004814 0.002161 -0.000135 7 8 9 10 11 12 1 C -0.112299 0.058643 0.006280 0.000292 -0.000054 0.001568 2 C -0.075799 -0.293027 -0.006788 0.003257 0.001091 -0.000772 3 C 0.543479 -2.711015 -0.126792 0.022402 -0.001228 0.043438 4 C -0.374926 -1.628803 0.004034 -0.007373 0.021226 -0.066707 5 C 0.774824 -2.487708 -0.011757 0.022586 -0.068814 0.438753 6 C -0.042818 1.136956 0.033625 -0.080387 0.447514 -0.090037 7 C 5.998697 -0.868621 -0.054764 0.447833 -0.079981 0.020040 8 C -0.868621 12.597478 0.494140 -0.064543 0.023087 -0.001903 9 H -0.054764 0.494140 0.534235 -0.005315 -0.000325 0.000088 10 H 0.447833 -0.064543 -0.005315 0.555524 -0.005040 -0.000340 11 H -0.079981 0.023087 -0.000325 -0.005040 0.554121 -0.005045 12 H 0.020040 -0.001903 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003415 -0.005492 -0.000289 0.000098 -0.000370 -0.004265 14 O 0.025314 -0.138899 0.010371 0.000127 0.000001 0.000034 15 C 0.104351 -0.318257 -0.000580 -0.000098 0.000066 -0.000197 16 C -0.050179 -0.381568 -0.001548 0.000020 -0.000050 -0.000255 17 C -0.012213 -0.106600 -0.000313 0.000019 -0.000016 -0.000036 18 C -0.001992 0.009519 -0.000017 -0.000001 0.000002 0.000001 19 C 0.000564 0.011880 0.000005 -0.000003 0.000005 0.000337 20 C 0.004579 0.564094 0.000530 -0.000054 0.000046 -0.000071 21 H -0.000041 -0.002785 0.000000 -0.000000 0.000000 -0.000001 22 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000010 -0.000124 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000266 -0.006124 -0.000003 0.000000 -0.000000 0.000000 26 O -0.000107 0.107787 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002260 0.029651 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001646 -0.002161 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017382 -0.038965 -2.062177 0.495161 -0.531743 0.113772 2 C 0.026247 0.402259 0.615338 -0.173859 0.155157 -0.016195 3 C -0.130102 0.085091 -0.280539 -0.133251 -0.066885 0.024727 4 C 0.460564 -0.041499 0.347750 0.443183 0.089366 -0.013360 5 C -0.038932 -0.002871 0.181727 0.152899 0.016425 -0.010393 6 C 0.020960 -0.010411 -0.028299 -0.005547 -0.002655 -0.000039 7 C -0.003415 0.025314 0.104351 -0.050179 -0.012213 -0.001992 8 C -0.005492 -0.138899 -0.318257 -0.381568 -0.106600 0.009519 9 H -0.000289 0.010371 -0.000580 -0.001548 -0.000313 -0.000017 10 H 0.000098 0.000127 -0.000098 0.000020 0.000019 -0.000001 11 H -0.000370 0.000001 0.000066 -0.000050 -0.000016 0.000002 12 H -0.004265 0.000034 -0.000197 -0.000255 -0.000036 0.000001 13 H 0.542321 -0.000086 -0.011171 -0.007979 -0.000498 -0.001047 14 O -0.000086 8.221638 -0.085184 0.001640 0.034361 -0.000469 15 C -0.011171 -0.085184 9.135651 -1.163667 0.388336 -0.833068 16 C -0.007979 0.001640 -1.163667 9.181212 -0.504786 0.458751 17 C -0.000498 0.034361 0.388336 -0.504786 6.985524 0.069669 18 C -0.001047 -0.000469 -0.833068 0.458751 0.069669 5.492723 19 C -0.004530 0.007026 0.473698 -0.510906 0.813953 0.109631 20 C 0.007334 -0.004179 -1.219108 -1.618313 -1.407090 0.369164 21 H 0.001239 -0.000027 -0.132481 0.013854 -0.009239 0.029894 22 H 0.000008 -0.000006 0.026013 -0.012164 0.027503 -0.082986 23 H 0.000002 0.000000 -0.007579 0.033137 -0.088008 0.460701 24 H 0.000002 -0.000017 0.024796 -0.075613 0.455962 -0.082010 25 H 0.000009 -0.000522 -0.085630 0.441019 -0.064096 0.025947 26 O -0.008692 0.006454 0.182284 0.221614 0.028409 -0.005011 27 H 0.000007 -0.000964 -0.090226 -0.005726 -0.002718 0.000919 28 H -0.000171 0.001368 0.001872 -0.070044 -0.003648 -0.001339 19 20 21 22 23 24 1 C -0.470010 0.677322 0.028504 0.001216 0.000300 0.003504 2 C -0.128768 -0.123628 -0.016558 0.001879 -0.000297 -0.000941 3 C 0.046817 0.386616 -0.007260 -0.000786 0.000258 0.000501 4 C -0.055827 -0.563854 0.002842 0.000264 -0.000254 -0.000192 5 C 0.049490 -0.242082 0.004455 -0.000317 -0.000095 -0.000121 6 C -0.000794 0.014907 0.000386 0.000002 -0.000004 0.000004 7 C 0.000564 0.004579 -0.000041 0.000006 -0.000001 -0.000010 8 C 0.011880 0.564094 -0.002785 -0.000012 0.000000 -0.000124 9 H 0.000005 0.000530 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000054 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000005 0.000046 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000071 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004530 0.007334 0.001239 0.000008 0.000002 0.000002 14 O 0.007026 -0.004179 -0.000027 -0.000006 0.000000 -0.000017 15 C 0.473698 -1.219108 -0.132481 0.026013 -0.007579 0.024796 16 C -0.510906 -1.618313 0.013854 -0.012164 0.033137 -0.075613 17 C 0.813953 -1.407090 -0.009239 0.027503 -0.088008 0.455962 18 C 0.109631 0.369164 0.029894 -0.082986 0.460701 -0.082010 19 C 7.027586 -1.563924 -0.055084 0.462443 -0.079928 0.026231 20 C -1.563924 10.509464 0.489511 -0.080549 0.024780 -0.009526 21 H -0.055084 0.489511 0.531784 -0.005105 -0.000357 0.000081 22 H 0.462443 -0.080549 -0.005105 0.562179 -0.005160 -0.000367 23 H -0.079928 0.024780 -0.000357 -0.005160 0.562437 -0.005016 24 H 0.026231 -0.009526 0.000081 -0.000367 -0.005016 0.561304 25 H -0.011967 0.018430 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.099111 -0.368453 0.004453 -0.000020 -0.000009 0.000025 27 H -0.020863 0.025305 -0.001041 -0.000002 -0.000000 -0.000001 28 H 0.017860 0.043235 -0.000062 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002675 0.067143 0.176468 0.457238 2 C 0.035385 -0.276808 -0.044852 -0.153339 3 C -0.012206 0.191007 0.032048 0.026656 4 C 0.006761 -0.136739 -0.032759 0.004814 5 C 0.000057 -0.032748 -0.015549 0.002161 6 C -0.000087 -0.000182 0.001692 -0.000135 7 C 0.000266 -0.000107 -0.002260 0.001646 8 C -0.006124 0.107787 0.029651 -0.002161 9 H -0.000003 -0.000183 0.000016 -0.000018 10 H 0.000000 -0.000013 0.000000 -0.000001 11 H -0.000000 0.000011 -0.000000 0.000000 12 H 0.000000 -0.000146 -0.000002 -0.000001 13 H 0.000009 -0.008692 0.000007 -0.000171 14 O -0.000522 0.006454 -0.000964 0.001368 15 C -0.085630 0.182284 -0.090226 0.001872 16 C 0.441019 0.221614 -0.005726 -0.070044 17 C -0.064096 0.028409 -0.002718 -0.003648 18 C 0.025947 -0.005011 0.000919 -0.001339 19 C -0.011967 0.099111 -0.020863 0.017860 20 C 0.018430 -0.368453 0.025305 0.043235 21 H -0.000301 0.004453 -0.001041 -0.000062 22 H 0.000085 -0.000020 -0.000002 0.000015 23 H -0.000351 -0.000009 -0.000000 -0.000001 24 H -0.005191 0.000025 -0.000001 -0.000007 25 H 0.539858 0.000192 -0.000066 0.001114 26 O 0.000192 8.135009 0.227319 -0.038810 27 H -0.000066 0.227319 0.451291 -0.011249 28 H 0.001114 -0.038810 -0.011249 0.573631 Mulliken charges: 1 1 C -0.183440 2 C 0.381983 3 C 0.808798 4 C -0.519547 5 C -0.453982 6 C -0.046886 7 C -0.242174 8 C -0.015593 9 H 0.125368 10 H 0.111012 11 H 0.113751 12 H 0.110739 13 H 0.140864 14 O -0.471585 15 C 0.836376 16 C -0.727037 17 C -0.264139 18 C -0.117494 19 C -0.244033 20 C 0.065513 21 H 0.123339 22 H 0.105864 23 H 0.105446 24 H 0.106725 25 H 0.120092 26 O -0.402898 27 H 0.283561 28 H 0.149376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034064 2 C 0.381983 3 C 0.808798 4 C -0.378682 5 C -0.343244 6 C 0.066865 7 C -0.131162 8 C 0.109776 14 O -0.471585 15 C 0.836376 16 C -0.606945 17 C -0.157413 18 C -0.012048 19 C -0.138169 20 C 0.188852 26 O -0.119336 APT charges: 1 1 C 0.470856 2 C 1.315968 3 C -0.418193 4 C 0.038386 5 C -0.125281 6 C 0.047223 7 C -0.132234 8 C 0.045239 9 H 0.089553 10 H 0.043104 11 H 0.048537 12 H 0.045405 13 H 0.101016 14 O -1.036659 15 C 0.034939 16 C -0.105829 17 C -0.014985 18 C -0.061920 19 C -0.016430 20 C -0.116012 21 H 0.090462 22 H 0.037582 23 H 0.043204 24 H 0.041309 25 H 0.071089 26 O -0.805527 27 H 0.340746 28 H -0.071550 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399306 2 C 1.315968 3 C -0.418193 4 C 0.139402 5 C -0.079876 6 C 0.095760 7 C -0.089129 8 C 0.134792 14 O -1.036659 15 C 0.034939 16 C -0.034740 17 C 0.026324 18 C -0.018715 19 C 0.021152 20 C -0.025551 26 O -0.464781 Electronic spatial extent (au): = 3738.5942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1213 Y= -2.1660 Z= 1.2277 Tot= 2.7306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0876 YY= -92.7719 ZZ= -90.2246 XY= -1.0591 XZ= 2.3386 YZ= 3.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2738 YY= -4.4106 ZZ= -1.8632 XY= -1.0591 XZ= 2.3386 YZ= 3.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4529 YYY= -23.6645 ZZZ= 16.0452 XYY= 0.5653 XXY= -26.1395 XXZ= -29.4209 XZZ= -6.0112 YZZ= 17.5600 YYZ= 23.3301 XYZ= 5.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3354.1806 YYYY= -989.1535 ZZZZ= -600.0232 XXXY= 37.0257 XXXZ= -33.0165 YYYX= -31.9739 YYYZ= 20.4614 ZZZX= 43.7208 ZZZY= 27.4145 XXYY= -673.6031 XXZZ= -675.5745 YYZZ= -246.1008 XXYZ= 1.1030 YYXZ= -1.6316 ZZXY= 17.0060 N-N= 1.010788194086D+03 E-N=-3.632366092672D+03 KE= 6.885119756064D+02 Exact polarizability: 253.303 5.526 242.984 -2.136 -22.334 191.624 Approx polarizability: 275.574 9.701 299.262 -3.023 -35.098 232.537 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5570 -2.6089 0.0004 0.0006 0.0006 8.4052 Low frequencies --- 23.4238 30.3522 47.1180 Diagonal vibrational polarizability: 127.6349400 46.8222248 83.2554998 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 -- 23.3224 30.3296 47.1076 Red. masses -- 5.2001 3.8306 4.2859 Frc consts -- 0.0017 0.0021 0.0056 IR Inten -- 1.8262 0.1498 0.8362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.01 0.03 0.02 -0.01 0.08 -0.03 2 6 0.01 0.07 0.09 -0.00 0.00 0.02 0.00 0.05 -0.02 3 6 -0.04 0.03 0.02 -0.01 -0.01 0.02 -0.03 0.02 -0.01 4 6 -0.05 0.04 0.05 0.04 0.03 0.17 -0.14 -0.01 -0.14 5 6 -0.10 0.00 -0.02 0.03 0.02 0.17 -0.18 -0.05 -0.13 6 6 -0.14 -0.05 -0.13 -0.03 -0.03 0.01 -0.11 -0.07 0.00 7 6 -0.12 -0.06 -0.16 -0.09 -0.08 -0.14 0.00 -0.04 0.14 8 6 -0.07 -0.02 -0.08 -0.07 -0.06 -0.13 0.04 0.00 0.12 9 1 -0.06 -0.03 -0.10 -0.11 -0.10 -0.25 0.13 0.02 0.22 10 1 -0.15 -0.10 -0.24 -0.14 -0.12 -0.27 0.06 -0.05 0.25 11 1 -0.18 -0.08 -0.19 -0.04 -0.04 0.00 -0.14 -0.10 0.01 12 1 -0.11 0.01 -0.00 0.07 0.05 0.29 -0.27 -0.07 -0.24 13 1 -0.02 0.08 0.13 0.10 0.07 0.30 -0.20 -0.00 -0.24 14 8 0.07 0.12 0.18 0.00 -0.01 0.01 0.05 0.06 -0.01 15 6 0.03 -0.00 0.01 0.00 0.02 0.00 0.01 0.03 0.01 16 6 0.16 -0.11 -0.07 -0.08 0.12 0.06 -0.08 0.05 0.04 17 6 0.21 -0.16 -0.10 -0.05 0.10 0.03 -0.03 -0.02 0.05 18 6 0.14 -0.09 -0.05 0.06 -0.00 -0.06 0.10 -0.10 0.02 19 6 0.01 0.02 0.03 0.15 -0.10 -0.12 0.19 -0.12 -0.01 20 6 -0.04 0.06 0.06 0.12 -0.09 -0.09 0.14 -0.05 -0.02 21 1 -0.14 0.14 0.12 0.18 -0.16 -0.13 0.21 -0.06 -0.05 22 1 -0.05 0.07 0.07 0.24 -0.18 -0.19 0.29 -0.18 -0.04 23 1 0.18 -0.13 -0.07 0.09 -0.01 -0.09 0.14 -0.16 0.02 24 1 0.32 -0.24 -0.16 -0.12 0.18 0.08 -0.11 -0.01 0.08 25 1 0.22 -0.16 -0.11 -0.17 0.20 0.13 -0.18 0.11 0.07 26 8 -0.04 0.07 0.06 -0.05 0.04 0.03 0.01 0.13 -0.01 27 1 -0.11 0.10 0.08 -0.02 0.03 0.02 0.02 0.15 -0.04 28 1 -0.06 0.03 0.02 -0.01 0.03 -0.01 -0.02 0.08 -0.07 4 5 6 A A A Frequencies -- 101.6707 135.6865 169.1481 Red. masses -- 7.0908 5.3356 5.3940 Frc consts -- 0.0432 0.0579 0.0909 IR Inten -- 4.7495 0.9844 1.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.15 0.05 -0.04 0.02 0.06 -0.07 -0.01 2 6 0.10 0.06 0.02 -0.04 0.05 -0.07 0.02 0.09 -0.00 3 6 0.06 0.02 -0.03 -0.11 -0.00 -0.22 0.08 0.16 0.11 4 6 0.05 0.03 0.00 -0.13 0.02 -0.13 -0.02 0.19 0.13 5 6 0.04 0.02 0.04 -0.07 0.05 0.13 -0.16 0.07 0.06 6 6 0.05 -0.01 0.03 0.00 0.04 0.26 -0.17 -0.06 -0.04 7 6 0.05 -0.03 -0.02 -0.03 -0.03 0.05 -0.03 -0.06 0.01 8 6 0.07 -0.01 -0.04 -0.09 -0.04 -0.18 0.10 0.06 0.08 9 1 0.08 -0.02 -0.06 -0.08 -0.08 -0.28 0.19 0.05 0.08 10 1 0.05 -0.05 -0.04 0.01 -0.05 0.12 -0.02 -0.17 -0.04 11 1 0.04 -0.02 0.05 0.08 0.07 0.50 -0.28 -0.16 -0.14 12 1 0.04 0.03 0.08 -0.06 0.09 0.25 -0.27 0.08 0.05 13 1 0.05 0.05 0.02 -0.17 0.04 -0.20 -0.03 0.28 0.18 14 8 0.28 0.19 0.29 -0.01 0.14 0.10 -0.13 0.04 -0.11 15 6 0.01 -0.10 -0.13 0.02 -0.01 0.03 0.12 -0.12 -0.06 16 6 -0.10 -0.10 -0.09 0.04 0.01 0.03 0.10 -0.09 -0.05 17 6 -0.22 -0.05 0.03 0.05 0.01 0.01 -0.01 0.01 0.01 18 6 -0.22 -0.01 0.11 0.04 0.01 -0.01 -0.10 0.08 0.05 19 6 -0.08 -0.04 0.05 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 20 6 0.04 -0.08 -0.08 0.00 -0.01 0.02 0.09 -0.11 -0.07 21 1 0.12 -0.09 -0.11 -0.01 -0.02 0.02 0.12 -0.16 -0.09 22 1 -0.06 -0.01 0.11 0.00 -0.01 -0.02 -0.06 0.02 0.00 23 1 -0.33 0.05 0.22 0.05 0.00 -0.03 -0.22 0.18 0.11 24 1 -0.33 -0.03 0.08 0.07 0.02 0.00 -0.05 0.06 0.04 25 1 -0.13 -0.11 -0.14 0.05 0.01 0.04 0.15 -0.12 -0.06 26 8 -0.08 0.06 -0.09 0.20 -0.16 -0.07 0.12 -0.13 -0.05 27 1 -0.17 0.12 -0.08 0.21 -0.19 -0.05 0.04 -0.11 0.00 28 1 -0.10 -0.04 -0.22 0.04 -0.07 0.16 -0.06 -0.12 0.07 7 8 9 A A A Frequencies -- 201.2498 246.8826 260.3736 Red. masses -- 4.1539 4.0618 5.7195 Frc consts -- 0.0991 0.1459 0.2285 IR Inten -- 6.1594 7.1824 63.1284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 0.01 0.05 0.00 -0.00 0.02 -0.06 2 6 -0.03 -0.03 0.00 -0.03 -0.01 0.05 -0.05 -0.01 -0.02 3 6 -0.06 -0.05 -0.07 -0.10 -0.07 0.04 -0.12 -0.09 0.14 4 6 -0.04 -0.05 -0.08 -0.05 -0.09 0.02 -0.03 -0.11 0.14 5 6 0.00 -0.01 -0.03 0.01 -0.02 -0.00 0.04 -0.03 0.03 6 6 0.03 0.04 0.05 -0.01 0.06 0.01 -0.04 0.07 -0.07 7 6 -0.01 0.03 0.02 -0.08 0.07 0.01 -0.13 0.11 0.02 8 6 -0.07 -0.01 -0.05 -0.14 -0.00 0.03 -0.17 0.02 0.15 9 1 -0.10 -0.01 -0.05 -0.21 0.01 0.05 -0.27 0.05 0.22 10 1 -0.00 0.07 0.06 -0.10 0.13 0.01 -0.18 0.20 -0.02 11 1 0.07 0.08 0.12 0.04 0.11 0.01 -0.02 0.12 -0.20 12 1 0.03 -0.02 -0.03 0.08 -0.04 -0.02 0.14 -0.05 -0.00 13 1 -0.05 -0.08 -0.12 -0.03 -0.15 0.01 0.02 -0.20 0.18 14 8 -0.05 -0.03 -0.01 0.01 -0.04 -0.00 0.15 -0.02 -0.01 15 6 0.12 -0.15 0.02 0.10 0.07 -0.12 -0.02 -0.01 -0.01 16 6 0.17 -0.09 0.02 0.09 -0.01 -0.14 -0.02 -0.01 -0.01 17 6 0.06 0.07 0.02 0.01 -0.01 -0.00 -0.02 0.00 -0.02 18 6 -0.09 0.15 0.02 -0.01 0.07 0.14 -0.02 -0.00 -0.03 19 6 -0.03 -0.01 -0.05 0.13 0.06 0.08 -0.02 -0.01 -0.03 20 6 0.08 -0.16 -0.04 0.20 0.06 -0.06 -0.02 -0.01 -0.02 21 1 0.08 -0.24 -0.06 0.30 0.11 -0.08 -0.02 -0.02 -0.02 22 1 -0.12 0.01 -0.09 0.17 0.09 0.15 -0.02 -0.01 -0.04 23 1 -0.22 0.30 0.05 -0.12 0.11 0.26 -0.02 -0.00 -0.04 24 1 0.06 0.16 0.04 -0.07 -0.08 0.01 -0.01 0.01 -0.02 25 1 0.25 -0.11 0.05 0.09 -0.05 -0.22 -0.01 -0.01 -0.01 26 8 -0.02 0.22 0.13 -0.14 -0.12 -0.04 0.37 0.04 -0.14 27 1 -0.28 0.44 0.13 0.31 -0.41 -0.12 -0.31 0.42 0.06 28 1 -0.11 -0.04 -0.15 0.01 0.04 0.07 -0.06 -0.01 0.02 10 11 12 A A A Frequencies -- 272.8084 371.3257 408.1132 Red. masses -- 1.1946 7.5657 3.2548 Frc consts -- 0.0524 0.6146 0.3194 IR Inten -- 154.7124 6.5395 0.4795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.04 -0.04 -0.05 -0.01 -0.06 2 6 -0.01 -0.00 -0.01 0.13 -0.03 -0.07 -0.05 0.00 -0.07 3 6 -0.01 -0.00 0.01 0.01 0.02 -0.00 -0.04 -0.02 -0.05 4 6 -0.00 -0.00 0.02 -0.11 0.07 -0.01 -0.04 -0.05 -0.13 5 6 0.00 0.00 0.01 -0.11 0.10 0.01 0.11 0.03 0.19 6 6 -0.01 0.01 -0.01 -0.11 0.15 0.04 0.00 -0.04 -0.06 7 6 -0.01 0.01 0.00 -0.06 0.12 -0.03 -0.05 -0.06 -0.13 8 6 -0.01 0.01 0.02 -0.04 0.10 -0.04 0.08 0.03 0.20 9 1 -0.02 0.01 0.03 -0.12 0.10 -0.04 0.21 0.10 0.46 10 1 -0.01 0.02 -0.00 -0.05 0.06 -0.05 -0.12 -0.08 -0.28 11 1 -0.02 0.01 -0.04 -0.11 0.14 0.09 -0.03 -0.06 -0.14 12 1 0.01 0.00 0.00 -0.08 0.09 -0.01 0.20 0.10 0.42 13 1 0.00 -0.00 0.03 -0.15 0.13 -0.05 -0.12 -0.12 -0.32 14 8 0.03 0.00 0.00 0.40 -0.12 -0.20 -0.04 0.05 0.01 15 6 -0.01 -0.03 0.03 0.02 -0.09 0.09 -0.01 -0.03 0.02 16 6 0.01 -0.02 0.03 0.04 -0.01 0.15 0.03 0.02 0.04 17 6 0.02 0.00 -0.00 0.06 0.05 0.08 0.06 0.03 0.02 18 6 -0.01 0.01 -0.02 0.06 0.01 -0.01 0.05 0.04 0.03 19 6 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 0.01 0.01 0.03 20 6 -0.02 -0.04 0.01 -0.06 -0.08 0.10 0.02 -0.03 0.04 21 1 -0.04 -0.07 0.00 -0.13 -0.11 0.11 0.03 -0.03 0.04 22 1 -0.06 -0.01 -0.04 -0.11 -0.04 -0.05 -0.03 0.01 0.00 23 1 -0.01 0.02 -0.04 0.09 0.03 -0.09 0.05 0.06 0.01 24 1 0.04 0.02 -0.01 0.09 0.12 0.09 0.07 0.03 0.01 25 1 0.02 -0.01 0.05 0.07 0.02 0.23 0.05 0.04 0.09 26 8 0.00 0.06 0.00 -0.21 -0.13 -0.03 -0.06 -0.01 -0.08 27 1 0.85 -0.28 -0.40 -0.37 -0.19 0.19 -0.13 0.00 -0.02 28 1 -0.02 0.01 -0.06 0.04 -0.03 -0.06 -0.05 -0.00 -0.07 13 14 15 A A A Frequencies -- 414.2749 417.1975 450.8156 Red. masses -- 3.3809 3.4967 4.7019 Frc consts -- 0.3419 0.3586 0.5630 IR Inten -- 1.7905 1.1615 8.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 -0.05 -0.00 -0.07 -0.12 0.19 0.09 2 6 -0.05 0.01 -0.07 -0.06 0.01 -0.08 -0.04 0.19 0.03 3 6 -0.04 -0.02 -0.06 -0.05 -0.02 -0.07 -0.00 0.06 0.14 4 6 0.07 0.01 0.11 0.06 0.01 0.10 0.04 -0.03 -0.04 5 6 0.01 -0.03 -0.05 0.02 -0.03 -0.03 0.06 -0.04 -0.08 6 6 0.00 -0.04 -0.07 -0.00 -0.04 -0.08 0.14 -0.06 0.06 7 6 0.05 0.01 0.12 0.05 0.01 0.11 -0.00 -0.08 -0.04 8 6 -0.03 -0.04 -0.04 -0.02 -0.03 -0.02 -0.02 -0.08 0.00 9 1 -0.04 -0.05 -0.09 -0.02 -0.04 -0.05 -0.00 -0.12 -0.12 10 1 0.10 0.07 0.26 0.10 0.07 0.25 -0.07 -0.04 -0.15 11 1 -0.03 -0.06 -0.15 -0.03 -0.06 -0.17 0.18 -0.03 0.15 12 1 -0.02 -0.04 -0.09 0.00 -0.03 -0.05 -0.02 -0.06 -0.16 13 1 0.15 0.03 0.29 0.14 0.03 0.27 0.03 -0.14 -0.12 14 8 -0.03 0.06 0.02 -0.03 0.07 0.02 0.06 0.10 -0.12 15 6 -0.01 -0.04 0.02 -0.01 -0.04 0.03 -0.13 0.10 0.14 16 6 -0.07 0.10 0.11 0.15 -0.08 -0.02 0.05 -0.07 0.04 17 6 0.16 -0.04 -0.04 -0.06 0.14 0.10 0.07 -0.06 -0.01 18 6 0.06 0.04 0.03 0.06 0.04 0.02 -0.14 0.07 0.03 19 6 -0.09 0.09 0.10 0.12 -0.09 -0.04 0.02 -0.09 -0.07 20 6 0.12 -0.12 -0.01 -0.11 0.07 0.13 -0.00 -0.08 -0.00 21 1 0.24 -0.21 -0.08 -0.25 0.19 0.21 0.06 -0.23 -0.07 22 1 -0.26 0.20 0.14 0.22 -0.22 -0.17 0.13 -0.19 -0.16 23 1 0.05 0.07 0.01 0.07 0.05 -0.01 -0.24 0.18 0.07 24 1 0.28 -0.14 -0.11 -0.19 0.26 0.18 0.23 -0.11 -0.08 25 1 -0.17 0.23 0.25 0.32 -0.18 -0.05 0.17 -0.17 -0.03 26 8 -0.06 -0.02 -0.11 -0.06 -0.01 -0.10 -0.02 -0.06 -0.07 27 1 -0.17 0.00 -0.02 -0.08 -0.03 -0.06 -0.06 -0.16 0.10 28 1 -0.08 -0.01 -0.08 -0.06 -0.01 -0.08 -0.12 0.17 0.24 16 17 18 A A A Frequencies -- 461.1434 503.9506 618.5495 Red. masses -- 3.7465 4.8754 5.4924 Frc consts -- 0.4694 0.7295 1.2381 IR Inten -- 3.2247 12.2372 96.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.11 0.08 0.07 0.10 0.28 0.05 -0.11 2 6 0.00 0.04 0.07 0.04 0.23 0.00 0.19 -0.01 -0.08 3 6 0.08 0.06 0.23 -0.12 -0.02 -0.05 0.07 -0.10 0.03 4 6 -0.01 -0.04 -0.04 0.01 -0.06 0.01 -0.06 -0.13 0.08 5 6 -0.02 -0.05 -0.10 0.08 -0.02 0.02 -0.04 -0.09 0.02 6 6 0.09 0.02 0.15 0.06 -0.06 -0.07 -0.06 0.10 0.03 7 6 -0.05 -0.04 -0.09 -0.01 -0.02 0.05 -0.01 0.07 -0.04 8 6 -0.04 -0.03 -0.02 -0.07 -0.08 0.05 -0.00 0.01 0.02 9 1 -0.11 -0.08 -0.20 -0.01 -0.06 0.13 -0.16 0.04 0.04 10 1 -0.15 -0.07 -0.29 -0.01 0.10 0.12 -0.02 0.00 -0.09 11 1 0.16 0.08 0.30 0.07 -0.04 -0.12 -0.04 0.13 0.01 12 1 -0.10 -0.09 -0.28 0.12 -0.00 0.09 0.09 -0.15 -0.10 13 1 -0.07 -0.11 -0.21 0.07 -0.15 0.07 -0.09 -0.10 0.04 14 8 -0.08 0.01 0.01 0.03 0.16 -0.15 -0.16 0.12 0.04 15 6 0.08 -0.13 -0.07 0.22 -0.11 -0.08 0.08 0.10 0.12 16 6 0.01 0.04 0.03 -0.02 -0.03 0.02 -0.01 -0.06 0.15 17 6 -0.01 0.09 0.04 -0.10 0.01 0.06 0.03 -0.08 0.08 18 6 0.14 -0.02 -0.02 0.04 -0.14 -0.11 -0.15 -0.05 -0.06 19 6 -0.03 0.04 0.06 -0.11 0.06 0.00 -0.01 0.01 -0.10 20 6 -0.01 -0.00 0.07 -0.02 0.01 -0.04 -0.02 0.04 -0.03 21 1 -0.09 0.11 0.12 -0.21 0.09 0.04 -0.06 -0.16 -0.08 22 1 -0.15 0.11 0.08 -0.25 0.22 0.15 0.15 -0.06 -0.07 23 1 0.20 -0.07 -0.07 0.10 -0.20 -0.15 -0.12 -0.05 -0.11 24 1 -0.12 0.16 0.10 -0.24 0.20 0.16 0.25 -0.03 0.02 25 1 -0.05 0.13 0.15 -0.23 0.09 0.07 0.01 -0.14 0.02 26 8 -0.02 0.02 -0.13 -0.04 -0.04 0.12 -0.09 0.02 -0.10 27 1 -0.03 0.05 -0.15 0.04 -0.15 0.18 -0.14 -0.11 0.11 28 1 -0.17 -0.08 -0.17 -0.13 -0.02 0.17 0.46 0.13 -0.22 19 20 21 A A A Frequencies -- 631.8071 634.7707 656.1977 Red. masses -- 6.4021 6.4183 5.7793 Frc consts -- 1.5057 1.5237 1.4662 IR Inten -- 1.2095 0.0741 75.9308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.08 -0.27 -0.06 2 6 0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.04 0.06 -0.24 3 6 -0.08 -0.10 0.06 0.01 0.01 -0.01 0.01 -0.00 0.04 4 6 -0.29 0.01 0.13 0.03 -0.00 -0.01 0.02 -0.06 0.08 5 6 -0.05 0.33 -0.07 0.01 -0.04 0.01 -0.00 -0.08 -0.04 6 6 0.09 0.10 -0.06 -0.01 -0.01 0.01 0.03 0.03 0.06 7 6 0.32 -0.01 -0.13 -0.04 0.00 0.02 -0.07 0.01 -0.02 8 6 0.04 -0.31 0.07 -0.01 0.04 -0.01 -0.03 0.01 0.08 9 1 -0.12 -0.27 0.11 0.01 0.03 -0.02 -0.12 -0.02 -0.04 10 1 0.25 0.15 -0.17 -0.03 -0.02 0.02 -0.17 -0.02 -0.22 11 1 -0.16 -0.19 0.10 0.02 0.02 -0.02 0.05 0.07 -0.03 12 1 0.10 0.29 -0.15 -0.01 -0.04 0.01 -0.04 -0.15 -0.24 13 1 -0.23 -0.17 0.13 0.02 0.02 -0.02 -0.02 -0.12 -0.03 14 8 -0.02 0.01 0.01 0.00 0.01 -0.00 0.02 0.20 -0.08 15 6 -0.02 0.00 -0.02 0.00 0.08 -0.11 -0.12 -0.04 -0.05 16 6 0.01 0.04 -0.02 0.18 0.26 -0.06 -0.07 0.10 -0.09 17 6 0.02 0.00 0.02 0.17 -0.01 0.30 0.03 0.01 -0.12 18 6 0.01 0.01 0.03 -0.00 -0.09 0.12 0.03 0.12 0.11 19 6 -0.01 -0.04 0.02 -0.19 -0.28 0.07 0.06 -0.07 0.04 20 6 -0.02 -0.00 -0.02 -0.16 0.01 -0.27 -0.05 0.01 0.07 21 1 0.01 0.03 -0.03 -0.04 0.14 -0.27 0.14 0.02 0.01 22 1 0.00 -0.05 0.01 -0.09 -0.26 0.20 0.18 -0.24 -0.15 23 1 0.01 0.03 -0.01 0.02 0.18 -0.21 0.09 0.04 0.10 24 1 0.01 -0.05 0.01 0.06 -0.15 0.29 0.11 -0.26 -0.24 25 1 0.02 0.04 -0.03 0.09 0.23 -0.19 0.08 0.03 -0.08 26 8 0.01 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.25 27 1 0.01 0.03 -0.02 0.02 0.03 -0.03 0.06 0.14 -0.02 28 1 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.09 -0.28 -0.05 22 23 24 A A A Frequencies -- 697.1893 711.5359 717.3457 Red. masses -- 1.8698 2.5175 2.1475 Frc consts -- 0.5355 0.7510 0.6511 IR Inten -- 61.4463 56.2116 49.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 0.02 0.00 2 6 -0.02 -0.01 -0.01 0.09 0.07 0.14 0.09 0.07 0.10 3 6 -0.04 -0.02 -0.09 0.02 -0.02 0.00 0.04 -0.03 0.01 4 6 0.03 0.03 0.07 -0.03 -0.04 -0.04 -0.04 -0.07 -0.02 5 6 -0.06 -0.03 -0.13 -0.00 -0.02 0.02 -0.01 -0.05 0.03 6 6 0.03 0.02 0.07 -0.04 0.00 -0.05 -0.06 0.03 -0.04 7 6 -0.05 -0.04 -0.13 0.01 0.01 -0.00 0.04 0.03 -0.01 8 6 0.04 0.02 0.08 -0.01 -0.01 -0.05 0.01 0.00 -0.06 9 1 0.20 0.12 0.44 0.05 0.05 0.16 0.02 0.06 0.09 10 1 0.05 0.03 0.11 0.14 0.07 0.29 0.16 0.03 0.22 11 1 0.22 0.14 0.53 0.07 0.08 0.19 0.02 0.09 0.13 12 1 0.05 0.04 0.12 0.16 0.05 0.31 0.17 -0.01 0.25 13 1 0.20 0.14 0.46 0.05 0.03 0.17 0.01 0.01 0.13 14 8 0.01 -0.00 0.00 -0.03 -0.01 -0.03 -0.03 0.01 -0.03 15 6 0.00 0.01 0.01 0.04 -0.08 -0.06 -0.08 0.00 -0.00 16 6 0.01 -0.01 0.00 -0.08 0.07 0.01 0.01 0.00 -0.06 17 6 -0.01 0.00 0.01 0.09 -0.06 -0.09 -0.08 0.09 -0.01 18 6 0.00 -0.01 -0.01 -0.04 0.08 0.06 0.07 0.02 0.02 19 6 -0.01 0.01 0.00 0.08 -0.11 -0.04 -0.09 0.01 0.08 20 6 0.01 -0.00 -0.01 -0.08 0.03 0.07 0.01 -0.07 0.02 21 1 0.00 -0.01 -0.01 -0.25 0.22 0.19 0.28 -0.24 -0.12 22 1 -0.02 0.02 0.02 -0.03 -0.05 -0.03 0.08 -0.19 -0.13 23 1 0.00 -0.01 -0.01 -0.28 0.28 0.20 0.39 -0.25 -0.18 24 1 -0.02 0.02 0.02 -0.03 -0.03 -0.04 0.10 -0.17 -0.15 25 1 0.00 -0.01 -0.01 -0.25 0.24 0.18 0.30 -0.20 -0.17 26 8 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.01 0.01 -0.01 27 1 -0.00 -0.01 0.01 0.02 -0.00 -0.03 0.01 -0.00 -0.01 28 1 0.00 0.01 0.01 -0.10 -0.04 -0.03 -0.05 0.00 0.02 25 26 27 A A A Frequencies -- 727.5157 777.9728 793.2093 Red. masses -- 2.6924 2.2362 2.9457 Frc consts -- 0.8396 0.7974 1.0920 IR Inten -- 56.1965 16.2850 8.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.07 -0.11 0.02 0.04 -0.11 -0.11 -0.02 2 6 0.03 -0.01 0.06 -0.07 0.02 0.03 -0.10 -0.02 -0.12 3 6 -0.08 0.08 0.03 -0.01 -0.04 -0.07 0.08 0.04 0.17 4 6 0.02 0.10 -0.07 0.01 -0.03 0.05 -0.04 -0.05 -0.06 5 6 0.04 0.12 -0.04 -0.02 -0.05 0.02 -0.01 -0.04 0.01 6 6 0.09 -0.10 -0.05 -0.02 0.05 0.05 -0.06 -0.00 -0.09 7 6 -0.10 -0.06 0.06 0.06 0.02 -0.04 0.04 0.02 -0.02 8 6 -0.11 -0.06 0.03 0.07 0.04 0.00 0.01 -0.01 -0.07 9 1 0.04 -0.06 0.09 0.02 0.03 -0.05 -0.00 0.01 -0.04 10 1 -0.10 0.15 0.20 0.01 -0.13 -0.23 0.23 0.07 0.38 11 1 0.14 -0.06 0.08 -0.12 -0.02 -0.15 0.13 0.12 0.38 12 1 -0.05 0.20 0.16 -0.05 -0.13 -0.22 0.25 0.07 0.47 13 1 0.10 0.02 0.02 -0.04 -0.01 -0.02 0.02 -0.00 0.09 14 8 0.00 -0.05 0.01 0.02 -0.01 -0.01 0.03 0.05 -0.01 15 6 0.05 -0.01 -0.01 0.13 -0.09 -0.06 0.01 0.02 0.02 16 6 -0.04 0.02 0.06 -0.04 0.03 0.06 0.03 -0.03 0.06 17 6 0.00 -0.01 0.04 0.01 -0.02 0.04 0.03 -0.03 0.10 18 6 -0.07 0.02 0.01 -0.10 0.04 0.03 -0.05 -0.05 -0.03 19 6 0.00 0.03 -0.02 0.02 0.04 -0.02 0.05 0.10 -0.05 20 6 -0.03 0.06 0.01 -0.03 0.08 0.00 0.04 0.08 -0.06 21 1 0.14 -0.13 -0.11 0.02 0.01 -0.04 0.02 0.04 -0.07 22 1 0.34 -0.22 -0.17 0.38 -0.22 -0.16 0.15 0.12 0.07 23 1 0.23 -0.23 -0.18 0.27 -0.27 -0.19 -0.05 -0.06 -0.02 24 1 0.34 -0.23 -0.15 0.36 -0.24 -0.15 0.10 0.06 0.10 25 1 0.14 -0.14 -0.08 0.00 -0.03 -0.00 -0.02 -0.03 0.01 26 8 -0.02 0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.02 0.05 27 1 -0.01 0.03 -0.04 0.01 0.01 -0.03 0.01 0.12 -0.11 28 1 0.07 -0.08 -0.15 -0.30 -0.05 0.06 -0.16 -0.13 0.02 28 29 30 A A A Frequencies -- 857.2090 862.1762 866.5895 Red. masses -- 1.2551 1.2552 3.0102 Frc consts -- 0.5434 0.5497 1.3319 IR Inten -- 0.5280 0.1317 9.7174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.08 0.19 0.07 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.11 -0.12 -0.18 3 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.04 0.02 0.10 4 6 0.03 0.02 0.07 -0.00 -0.00 -0.00 0.01 0.01 -0.00 5 6 0.02 0.01 0.06 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.05 7 6 -0.03 -0.02 -0.07 0.00 0.00 0.00 -0.00 -0.01 -0.01 8 6 -0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.19 0.11 0.41 -0.01 -0.00 -0.02 -0.06 -0.03 -0.14 10 1 0.21 0.12 0.48 -0.02 -0.01 -0.04 0.07 0.04 0.16 11 1 0.02 0.01 0.05 -0.01 -0.00 -0.02 0.11 0.06 0.28 12 1 -0.17 -0.11 -0.41 0.01 0.00 0.01 0.07 0.08 0.21 13 1 -0.20 -0.14 -0.45 0.01 0.01 0.03 -0.04 -0.01 -0.12 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.06 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.11 -0.05 -0.04 16 6 -0.00 0.00 0.00 -0.05 0.04 0.04 -0.02 0.02 -0.04 17 6 -0.00 0.00 0.00 -0.05 0.04 0.04 -0.04 0.03 -0.08 18 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.07 0.05 19 6 0.00 -0.00 -0.00 0.06 -0.04 -0.04 -0.05 -0.09 0.04 20 6 0.00 -0.00 -0.00 0.05 -0.04 -0.03 -0.01 -0.07 0.04 21 1 -0.02 0.02 0.01 -0.32 0.28 0.19 -0.22 0.12 0.17 22 1 -0.02 0.02 0.01 -0.35 0.31 0.22 -0.06 -0.16 -0.09 23 1 -0.00 -0.00 0.00 -0.03 0.03 0.02 0.27 -0.16 -0.14 24 1 0.02 -0.01 -0.01 0.34 -0.27 -0.20 0.09 -0.20 -0.20 25 1 0.02 -0.02 -0.01 0.36 -0.30 -0.22 -0.10 0.09 0.01 26 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 27 1 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.02 -0.21 0.27 28 1 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.24 0.25 0.08 31 32 33 A A A Frequencies -- 941.8299 958.7697 993.6826 Red. masses -- 1.4675 1.4967 1.3714 Frc consts -- 0.7670 0.8106 0.7979 IR Inten -- 1.8695 3.6090 0.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 2 6 0.05 0.01 0.01 -0.04 -0.02 -0.05 -0.00 0.00 0.00 3 6 0.01 -0.00 -0.00 0.02 0.02 0.07 -0.00 -0.00 -0.00 4 6 -0.01 -0.01 -0.02 -0.05 -0.03 -0.10 0.00 0.00 -0.00 5 6 0.01 0.01 0.00 0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.04 0.02 0.09 -0.00 0.00 -0.00 7 6 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 8 6 -0.02 -0.01 -0.01 -0.03 -0.02 -0.08 0.00 -0.00 0.00 9 1 0.04 0.02 0.12 0.21 0.12 0.43 -0.01 -0.01 -0.01 10 1 -0.03 0.02 -0.00 0.03 0.02 0.05 0.01 0.00 0.01 11 1 -0.04 -0.02 -0.13 -0.21 -0.13 -0.49 -0.00 0.00 0.01 12 1 -0.02 -0.00 -0.05 -0.05 -0.04 -0.14 -0.01 -0.00 -0.01 13 1 0.04 0.04 0.12 0.22 0.16 0.52 0.01 0.00 0.01 14 8 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 15 6 -0.06 0.04 0.03 0.03 -0.01 -0.01 0.00 0.00 0.00 16 6 0.07 -0.06 -0.04 -0.01 0.01 0.01 0.06 -0.05 -0.04 17 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 -0.07 0.05 0.04 18 6 -0.07 0.05 0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.06 -0.05 -0.04 20 6 0.07 -0.05 -0.05 -0.01 0.01 0.01 -0.06 0.05 0.04 21 1 -0.37 0.34 0.22 0.06 -0.07 -0.04 0.34 -0.30 -0.21 22 1 0.00 0.03 0.02 -0.00 -0.02 -0.01 -0.32 0.27 0.20 23 1 0.39 -0.33 -0.24 -0.07 0.06 0.04 -0.02 0.02 0.02 24 1 0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.35 -0.30 -0.22 25 1 -0.36 0.30 0.24 0.06 -0.05 -0.05 -0.34 0.29 0.21 26 8 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 27 1 0.01 0.05 -0.06 -0.00 -0.04 0.05 -0.00 -0.00 0.01 28 1 0.05 -0.00 -0.01 0.04 0.03 0.01 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 996.8397 1009.2887 1016.6101 Red. masses -- 1.3919 1.3134 1.8280 Frc consts -- 0.8149 0.7883 1.1131 IR Inten -- 0.9473 0.2943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.01 2 6 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.03 -0.00 0.01 3 6 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.03 0.02 0.01 4 6 0.03 0.02 0.07 -0.00 -0.00 0.00 -0.11 -0.04 0.03 5 6 -0.04 -0.03 -0.09 -0.00 -0.01 0.00 0.03 0.00 0.07 6 6 0.00 0.01 0.02 0.00 -0.00 0.00 0.05 -0.11 -0.10 7 6 0.03 0.02 0.07 0.01 0.00 -0.01 0.05 0.03 0.07 8 6 -0.03 -0.02 -0.09 0.00 0.01 -0.00 0.00 0.10 -0.08 9 1 0.24 0.13 0.47 0.00 0.01 -0.01 0.16 0.18 0.21 10 1 -0.16 -0.12 -0.39 0.02 -0.00 -0.00 -0.17 -0.11 -0.46 11 1 -0.06 -0.03 -0.12 -0.00 -0.01 0.00 0.30 0.04 0.49 12 1 0.22 0.12 0.47 -0.01 -0.01 0.00 -0.17 -0.12 -0.37 13 1 -0.15 -0.13 -0.36 0.00 -0.01 0.01 -0.03 -0.00 0.22 14 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 -0.00 -0.02 0.02 0.01 0.01 0.02 -0.01 17 6 -0.00 0.00 -0.00 0.05 -0.05 -0.04 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.07 0.05 0.04 -0.02 -0.02 -0.02 19 6 0.00 -0.00 -0.00 0.06 -0.05 -0.04 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.03 0.02 0.02 0.01 -0.01 0.03 21 1 0.01 -0.01 -0.00 0.20 -0.19 -0.12 -0.00 -0.00 0.03 22 1 -0.01 0.01 0.01 -0.36 0.30 0.22 0.01 -0.01 -0.00 23 1 -0.00 -0.00 -0.00 0.39 -0.33 -0.24 -0.03 -0.00 -0.01 24 1 0.01 -0.01 -0.01 -0.34 0.28 0.20 0.02 -0.01 -0.01 25 1 -0.01 0.01 0.00 0.17 -0.14 -0.12 -0.01 0.04 -0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 28 1 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.01 37 38 39 A A A Frequencies -- 1017.1531 1017.7020 1037.4554 Red. masses -- 3.1901 4.6222 4.4860 Frc consts -- 1.9446 2.8206 2.8448 IR Inten -- 0.8456 0.5370 25.7679 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.02 -0.01 0.01 0.16 -0.09 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.16 0.04 0.07 3 6 -0.04 0.02 0.00 0.02 -0.01 -0.00 -0.15 0.11 0.03 4 6 -0.11 -0.03 0.08 0.17 0.05 -0.11 0.08 0.09 -0.06 5 6 -0.03 -0.03 -0.05 0.02 0.01 0.04 -0.09 -0.23 0.10 6 6 0.14 -0.09 0.05 -0.17 0.13 -0.03 0.01 -0.04 0.01 7 6 -0.00 -0.01 -0.08 0.02 0.01 0.05 0.24 0.13 -0.14 8 6 0.04 0.16 -0.01 -0.04 -0.20 0.04 -0.06 -0.06 0.05 9 1 -0.08 0.09 -0.29 0.03 -0.16 0.23 -0.34 0.01 0.11 10 1 0.19 0.11 0.36 -0.12 -0.08 -0.25 0.18 0.34 -0.15 11 1 -0.07 -0.24 -0.41 -0.03 0.24 0.31 -0.03 -0.11 0.03 12 1 0.10 0.06 0.33 -0.08 -0.07 -0.26 -0.38 -0.17 0.21 13 1 -0.18 -0.11 -0.07 0.22 0.13 0.03 0.02 0.25 -0.07 14 8 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.04 -0.02 -0.01 15 6 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.04 0.03 16 6 0.08 0.14 -0.09 0.10 0.20 -0.11 0.01 -0.04 0.02 17 6 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 0.02 -0.05 18 6 -0.13 -0.10 -0.09 -0.18 -0.13 -0.11 0.02 0.01 0.01 19 6 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.03 0.03 20 6 0.07 -0.05 0.17 0.08 -0.06 0.22 0.01 0.00 -0.04 21 1 0.03 -0.04 0.19 0.08 -0.07 0.23 -0.08 0.12 0.02 22 1 0.03 -0.01 0.00 0.02 0.01 0.02 0.05 -0.07 0.03 23 1 -0.16 -0.09 -0.08 -0.19 -0.15 -0.12 -0.01 0.02 0.03 24 1 0.04 -0.01 -0.02 0.01 0.03 0.01 0.04 0.02 -0.07 25 1 0.04 0.18 -0.07 0.11 0.19 -0.13 -0.06 0.04 0.09 26 8 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.03 0.03 -0.04 27 1 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.03 0.02 28 1 0.01 -0.03 -0.01 -0.03 -0.01 0.02 0.14 -0.09 -0.03 40 41 42 A A A Frequencies -- 1047.2282 1056.6132 1073.3777 Red. masses -- 2.3929 2.4126 3.3713 Frc consts -- 1.5462 1.5870 2.2885 IR Inten -- 24.3678 24.3634 77.0778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 0.14 -0.08 0.03 -0.01 -0.13 0.27 2 6 0.02 -0.01 -0.01 -0.14 0.04 0.06 0.06 -0.02 -0.06 3 6 0.01 -0.01 -0.00 -0.11 0.07 0.02 0.08 -0.04 -0.01 4 6 0.00 0.03 -0.01 0.01 -0.06 0.00 -0.03 0.01 0.00 5 6 -0.03 -0.04 0.02 0.07 0.04 -0.03 -0.02 0.00 0.01 6 6 0.03 -0.03 -0.01 -0.10 0.08 0.02 0.05 -0.02 -0.01 7 6 0.03 0.03 -0.02 -0.00 -0.07 0.01 -0.04 0.02 0.01 8 6 -0.03 -0.01 0.01 0.07 0.03 -0.03 -0.02 -0.02 0.00 9 1 -0.13 0.02 0.07 0.36 -0.07 -0.21 -0.10 0.02 0.10 10 1 -0.02 0.15 -0.04 0.14 -0.41 0.08 -0.10 0.17 -0.02 11 1 0.04 -0.03 -0.01 -0.14 0.04 0.05 0.10 0.03 -0.05 12 1 -0.13 -0.01 0.07 0.33 -0.04 -0.16 -0.09 0.02 0.03 13 1 -0.05 0.14 -0.04 0.15 -0.37 0.08 -0.07 0.16 0.02 14 8 -0.01 -0.00 0.01 0.03 -0.01 -0.01 0.00 0.03 -0.01 15 6 -0.02 -0.02 -0.03 -0.00 0.03 0.03 0.04 -0.02 0.08 16 6 -0.03 0.03 -0.08 0.00 0.01 -0.03 0.05 0.09 -0.03 17 6 0.02 -0.11 0.18 -0.01 -0.03 0.03 -0.05 -0.01 -0.07 18 6 0.08 0.06 0.04 0.04 0.03 0.03 0.02 -0.03 0.08 19 6 0.03 0.13 -0.13 0.00 0.04 -0.04 0.03 0.06 -0.03 20 6 -0.03 -0.08 0.06 -0.01 -0.03 -0.01 -0.06 -0.02 -0.07 21 1 -0.23 -0.32 0.05 -0.19 -0.10 0.03 -0.30 -0.31 -0.08 22 1 -0.19 0.08 -0.43 -0.06 0.00 -0.16 0.09 0.08 0.04 23 1 0.09 0.10 0.01 0.04 0.01 0.06 0.00 -0.28 0.39 24 1 -0.20 -0.37 0.18 -0.11 -0.18 0.02 -0.25 -0.24 -0.08 25 1 -0.22 -0.03 -0.34 -0.13 0.04 -0.09 0.15 0.10 0.07 26 8 0.01 -0.02 0.03 -0.03 0.04 -0.05 -0.04 0.09 -0.16 27 1 0.01 -0.02 0.05 -0.01 -0.03 0.02 -0.03 -0.01 -0.06 28 1 0.03 0.07 -0.03 0.10 -0.09 0.02 -0.09 -0.14 0.22 43 44 45 A A A Frequencies -- 1105.0971 1112.3879 1177.4533 Red. masses -- 1.5948 1.9263 1.3917 Frc consts -- 1.1475 1.4044 1.1368 IR Inten -- 6.5580 12.0650 34.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.09 0.14 0.04 0.01 0.04 2 6 -0.02 -0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 3 6 -0.01 0.07 -0.02 0.04 -0.03 -0.00 0.01 -0.00 0.00 4 6 -0.10 0.04 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.10 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.00 6 6 0.05 0.06 -0.04 0.01 -0.01 -0.00 0.00 0.00 -0.00 7 6 -0.06 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 8 6 0.05 -0.10 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 9 1 0.49 -0.23 -0.18 -0.09 0.03 0.05 -0.04 0.01 0.02 10 1 -0.14 0.23 0.01 -0.02 0.02 -0.00 0.01 -0.04 0.00 11 1 0.31 0.39 -0.24 -0.00 -0.02 0.01 0.01 0.02 -0.01 12 1 0.21 -0.16 -0.04 -0.05 0.03 0.01 0.01 -0.00 -0.00 13 1 -0.22 0.33 -0.01 0.01 0.01 0.02 -0.01 0.02 0.00 14 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 15 6 0.00 0.00 -0.01 0.03 0.04 -0.01 -0.10 -0.08 -0.05 16 6 -0.01 -0.01 -0.00 -0.07 -0.07 -0.03 -0.01 -0.00 -0.01 17 6 0.00 0.00 0.01 0.02 -0.01 0.05 0.04 0.02 0.04 18 6 0.00 0.01 -0.01 0.01 0.06 -0.05 -0.01 -0.04 0.04 19 6 -0.00 -0.01 0.00 -0.05 -0.06 0.01 -0.00 0.03 -0.05 20 6 0.01 0.00 0.01 0.07 0.04 0.07 0.01 0.02 -0.01 21 1 0.04 0.02 0.00 0.32 0.30 0.08 0.28 0.34 -0.01 22 1 -0.02 -0.01 -0.01 -0.21 -0.10 -0.19 -0.22 -0.02 -0.33 23 1 0.00 0.04 -0.04 0.03 0.33 -0.40 -0.04 -0.34 0.41 24 1 0.02 0.02 0.01 0.12 0.09 0.06 0.27 0.29 0.05 25 1 -0.03 -0.02 -0.03 -0.34 -0.13 -0.35 0.03 0.01 0.05 26 8 0.00 0.00 -0.00 -0.02 0.04 -0.07 0.01 0.03 -0.02 27 1 -0.00 -0.01 0.01 -0.02 0.05 -0.10 0.03 -0.25 0.30 28 1 0.03 0.01 -0.01 -0.03 -0.11 0.20 -0.04 -0.01 -0.08 46 47 48 A A A Frequencies -- 1179.8228 1181.6996 1198.9831 Red. masses -- 1.5466 1.1402 1.1619 Frc consts -- 1.2684 0.9381 0.9841 IR Inten -- 36.6972 7.4696 40.7251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.00 0.00 0.01 0.02 -0.00 -0.01 2 6 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.01 0.01 3 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.05 0.00 5 6 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.05 -0.01 -0.02 6 6 -0.01 -0.01 0.01 -0.04 -0.05 0.03 -0.00 -0.01 0.00 7 6 -0.00 0.01 -0.00 -0.02 0.06 -0.01 0.00 -0.03 0.01 8 6 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.01 9 1 0.08 -0.02 -0.04 0.24 -0.06 -0.10 -0.36 0.10 0.15 10 1 -0.04 0.12 -0.01 -0.19 0.53 -0.06 0.08 -0.26 0.03 11 1 -0.07 -0.08 0.05 -0.38 -0.46 0.29 -0.05 -0.07 0.04 12 1 0.03 -0.01 -0.01 0.34 -0.09 -0.12 0.49 -0.13 -0.17 13 1 0.01 -0.03 -0.00 -0.02 0.06 -0.01 -0.18 0.44 -0.06 14 8 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.12 0.09 0.07 -0.02 -0.02 -0.01 -0.01 0.00 -0.00 16 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 17 6 0.00 0.04 -0.04 0.00 -0.01 0.01 0.02 0.02 0.00 18 6 0.01 -0.02 0.05 -0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.05 -0.05 -0.02 0.01 0.01 -0.00 0.01 0.00 0.02 20 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 21 1 -0.11 -0.14 0.01 0.03 0.04 -0.00 -0.15 -0.17 -0.00 22 1 -0.29 -0.11 -0.32 0.03 0.01 0.03 0.13 0.03 0.17 23 1 -0.01 -0.32 0.42 0.00 0.03 -0.05 0.00 -0.00 0.01 24 1 0.20 0.27 -0.04 -0.02 -0.03 0.01 0.17 0.19 0.01 25 1 -0.22 -0.04 -0.30 0.03 0.01 0.05 -0.15 -0.03 -0.18 26 8 -0.01 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 27 1 -0.03 0.25 -0.30 0.00 -0.04 0.05 0.00 -0.04 0.05 28 1 0.02 0.01 0.03 -0.00 0.00 -0.00 -0.03 -0.02 -0.02 49 50 51 A A A Frequencies -- 1203.0932 1230.2995 1256.1631 Red. masses -- 1.2260 1.3921 2.8799 Frc consts -- 1.0455 1.2415 2.6775 IR Inten -- 8.7500 33.1680 218.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.03 0.01 0.06 -0.14 -0.02 0.06 2 6 0.01 -0.01 -0.00 0.06 -0.02 -0.01 0.21 -0.07 -0.07 3 6 -0.01 0.00 0.00 -0.05 0.06 0.01 -0.15 0.18 0.01 4 6 0.02 -0.03 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 5 6 -0.03 0.01 0.01 0.01 -0.03 0.00 0.02 -0.07 0.01 6 6 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.00 0.02 -0.00 0.02 -0.01 -0.01 0.06 -0.01 -0.03 8 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.05 0.01 0.02 9 1 0.20 -0.05 -0.08 -0.04 0.01 0.01 -0.02 0.01 -0.01 10 1 -0.05 0.15 -0.02 0.06 -0.11 0.00 0.15 -0.23 0.00 11 1 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 1 -0.26 0.07 0.09 0.12 -0.06 -0.04 0.23 -0.13 -0.07 13 1 0.10 -0.23 0.03 0.02 -0.05 0.01 0.09 -0.26 0.05 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 15 6 -0.04 -0.03 -0.03 -0.03 -0.04 -0.10 0.04 -0.04 0.09 16 6 -0.04 -0.01 -0.04 -0.00 -0.01 0.02 -0.02 0.01 -0.04 17 6 0.04 0.03 0.02 0.00 -0.01 0.03 0.01 0.03 -0.01 18 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.01 0.02 19 6 0.04 0.02 0.03 0.03 0.03 0.01 -0.02 -0.01 -0.02 20 6 -0.04 -0.04 -0.00 -0.03 -0.03 0.01 0.02 0.04 -0.01 21 1 -0.24 -0.27 -0.01 0.05 0.00 -0.01 0.06 0.06 -0.02 22 1 0.28 0.08 0.35 0.01 0.02 -0.02 0.05 0.01 0.07 23 1 -0.00 -0.00 0.00 -0.01 -0.05 0.06 0.01 0.07 -0.09 24 1 0.34 0.38 0.03 0.11 0.10 0.03 -0.10 -0.10 -0.02 25 1 -0.24 -0.06 -0.30 0.12 -0.00 0.15 -0.10 -0.02 -0.18 26 8 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.01 27 1 0.01 -0.07 0.09 -0.04 0.33 -0.41 0.03 -0.28 0.33 28 1 0.04 0.02 -0.01 0.63 0.22 0.37 0.00 0.13 -0.55 52 53 54 A A A Frequencies -- 1315.4729 1328.1849 1333.1322 Red. masses -- 1.6630 4.7061 3.5324 Frc consts -- 1.6955 4.8914 3.6989 IR Inten -- 73.8820 7.3816 18.9014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.00 -0.04 -0.04 0.00 0.10 0.09 -0.03 2 6 -0.10 0.05 0.07 -0.04 0.01 0.01 -0.00 -0.01 -0.02 3 6 0.07 -0.04 -0.03 0.17 0.21 -0.13 0.07 0.12 -0.06 4 6 0.01 -0.03 0.01 0.03 -0.15 0.03 0.03 -0.09 0.01 5 6 -0.02 0.03 0.00 -0.17 0.03 0.07 -0.10 0.01 0.04 6 6 0.01 0.01 -0.01 0.09 0.11 -0.07 0.06 0.07 -0.04 7 6 -0.02 -0.02 0.01 0.05 -0.18 0.03 0.04 -0.10 0.01 8 6 0.01 -0.00 -0.00 -0.14 0.02 0.05 -0.10 0.02 0.04 9 1 -0.06 0.01 0.02 -0.17 0.03 0.07 -0.01 0.00 0.01 10 1 -0.07 0.12 -0.00 -0.15 0.37 -0.04 -0.05 0.15 -0.02 11 1 -0.00 -0.00 0.00 -0.09 -0.11 0.07 -0.07 -0.08 0.05 12 1 -0.03 0.03 0.01 0.33 -0.11 -0.11 0.19 -0.07 -0.06 13 1 -0.03 0.06 -0.02 0.06 -0.23 0.04 0.02 -0.06 0.01 14 8 0.02 0.02 -0.03 0.02 -0.03 0.01 0.00 -0.03 0.02 15 6 0.03 -0.06 0.06 0.03 0.12 -0.11 -0.05 -0.13 0.11 16 6 -0.03 0.00 -0.03 0.07 0.02 0.10 -0.09 -0.02 -0.12 17 6 0.03 0.04 -0.01 -0.08 -0.09 -0.01 0.10 0.11 0.01 18 6 -0.00 -0.03 0.04 0.00 0.07 -0.09 -0.01 -0.09 0.11 19 6 -0.03 -0.01 -0.04 0.06 0.00 0.10 -0.08 -0.00 -0.12 20 6 0.03 0.04 -0.01 -0.06 -0.08 0.01 0.08 0.09 -0.00 21 1 0.04 0.03 -0.02 -0.02 -0.03 0.01 -0.04 -0.03 -0.00 22 1 0.06 0.01 0.07 -0.15 -0.05 -0.18 0.15 0.06 0.18 23 1 0.00 0.04 -0.04 -0.01 -0.08 0.10 0.01 0.10 -0.12 24 1 -0.09 -0.10 -0.01 0.10 0.13 -0.00 -0.09 -0.11 0.01 25 1 -0.02 -0.01 -0.05 -0.03 -0.01 -0.03 0.08 0.02 0.12 26 8 0.01 -0.00 -0.00 0.02 0.02 0.00 -0.03 -0.02 0.01 27 1 0.01 -0.08 0.09 0.03 -0.19 0.24 -0.04 0.27 -0.34 28 1 0.77 0.34 -0.40 -0.01 0.01 -0.23 -0.31 -0.15 0.49 55 56 57 A A A Frequencies -- 1358.5276 1361.9022 1403.6552 Red. masses -- 1.4615 1.3574 1.3399 Frc consts -- 1.5893 1.4833 1.5554 IR Inten -- 4.9673 9.5607 9.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.07 -0.05 -0.12 2 6 0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 3 6 -0.04 -0.05 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.00 4 6 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.06 0.06 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.10 0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.51 -0.10 -0.20 0.01 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.14 -0.31 0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.17 -0.22 0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.21 0.07 0.08 -0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.19 0.58 -0.09 -0.00 0.00 -0.00 0.00 -0.03 -0.01 14 8 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.06 -0.07 0.03 0.01 0.02 16 6 0.00 0.00 0.01 -0.05 -0.03 -0.05 0.00 -0.00 0.01 17 6 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 18 6 0.00 0.00 -0.01 -0.00 -0.05 0.06 -0.00 -0.00 0.00 19 6 0.00 0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.07 0.06 0.02 0.01 0.01 0.00 21 1 0.01 0.01 -0.00 -0.37 -0.43 0.02 -0.03 -0.04 -0.00 22 1 -0.01 -0.00 -0.01 -0.22 -0.07 -0.27 -0.00 -0.01 0.01 23 1 -0.00 -0.00 0.01 0.01 0.18 -0.23 -0.00 -0.01 0.01 24 1 0.00 0.00 -0.00 0.20 0.22 0.02 -0.04 -0.05 -0.01 25 1 -0.01 -0.00 -0.01 0.33 0.06 0.45 -0.03 -0.01 -0.04 26 8 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.07 -0.00 27 1 0.00 -0.02 0.02 0.01 -0.10 0.12 0.05 -0.34 0.44 28 1 0.04 0.01 -0.02 -0.01 -0.00 -0.11 0.23 -0.09 0.77 58 59 60 A A A Frequencies -- 1480.2471 1481.9772 1524.2914 Red. masses -- 2.1586 2.1637 2.1027 Frc consts -- 2.7867 2.7998 2.8785 IR Inten -- 26.9622 17.0831 1.6866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.01 -0.02 0.03 0.00 0.00 -0.00 2 6 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.03 0.03 0.00 3 6 -0.09 -0.10 0.07 -0.03 -0.03 0.02 0.10 -0.08 -0.02 4 6 0.09 -0.01 -0.04 0.03 -0.00 -0.01 -0.00 0.11 -0.03 5 6 -0.11 0.09 0.02 -0.04 0.03 0.01 -0.12 0.00 0.05 6 6 -0.06 -0.08 0.05 -0.02 -0.03 0.02 0.06 -0.08 -0.00 7 6 0.10 -0.09 -0.02 0.03 -0.03 -0.01 -0.01 0.15 -0.03 8 6 -0.02 0.09 -0.02 -0.01 0.03 -0.01 -0.11 -0.02 0.05 9 1 0.12 0.07 -0.08 0.04 0.02 -0.03 0.40 -0.16 -0.12 10 1 -0.07 0.40 -0.08 -0.02 0.13 -0.03 0.21 -0.42 0.03 11 1 0.35 0.42 -0.26 0.12 0.14 -0.09 0.10 -0.05 -0.03 12 1 0.42 -0.03 -0.17 0.14 -0.01 -0.06 0.42 -0.15 -0.14 13 1 0.04 0.17 -0.06 0.02 0.05 -0.02 0.22 -0.44 0.03 14 8 -0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 15 6 0.00 -0.03 0.04 -0.00 0.09 -0.12 -0.01 -0.00 -0.00 16 6 0.02 0.03 -0.01 -0.05 -0.08 0.02 0.00 -0.00 0.01 17 6 -0.03 -0.03 -0.02 0.10 0.07 0.06 0.00 0.01 -0.00 18 6 -0.00 -0.02 0.03 0.00 0.07 -0.10 -0.00 -0.00 -0.00 19 6 0.03 0.03 0.02 -0.10 -0.08 -0.05 0.00 -0.00 0.01 20 6 -0.02 -0.01 -0.03 0.06 0.02 0.08 0.00 0.01 -0.00 21 1 0.04 0.06 -0.03 -0.10 -0.18 0.09 -0.02 -0.02 -0.00 22 1 -0.06 0.01 -0.11 0.19 -0.02 0.33 -0.02 -0.01 -0.02 23 1 0.01 0.13 -0.16 -0.03 -0.39 0.48 -0.00 -0.00 -0.01 24 1 0.09 0.12 -0.02 -0.25 -0.34 0.07 -0.02 -0.02 -0.00 25 1 -0.01 0.02 -0.05 0.04 -0.06 0.15 -0.02 -0.01 -0.02 26 8 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.01 0.01 -0.04 0.05 0.00 0.00 -0.00 28 1 0.03 0.00 0.03 -0.05 -0.02 -0.10 0.02 0.01 -0.02 61 62 63 A A A Frequencies -- 1528.3123 1611.7462 1617.8984 Red. masses -- 2.1290 5.1227 5.4340 Frc consts -- 2.9298 7.8405 8.3805 IR Inten -- 23.4808 34.1409 0.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.02 2 6 0.00 -0.01 0.00 0.02 -0.08 0.04 0.00 -0.00 -0.01 3 6 -0.01 0.01 0.00 -0.15 -0.16 0.11 -0.01 -0.01 0.01 4 6 0.00 -0.01 0.00 0.04 0.17 -0.07 -0.00 0.01 -0.00 5 6 0.01 0.00 -0.00 -0.19 -0.09 0.11 -0.00 -0.01 0.00 6 6 -0.00 0.00 0.00 0.22 0.22 -0.16 0.01 0.01 -0.01 7 6 0.00 -0.01 0.00 -0.10 -0.12 0.08 -0.00 -0.01 0.00 8 6 0.01 0.00 -0.00 0.20 0.02 -0.09 0.00 0.00 -0.00 9 1 -0.02 0.01 0.01 -0.27 0.14 0.07 -0.00 0.01 0.00 10 1 -0.01 0.03 -0.00 -0.17 0.01 0.07 -0.01 0.01 0.00 11 1 -0.00 0.01 -0.00 -0.29 -0.40 0.23 -0.01 -0.01 0.01 12 1 -0.02 0.01 0.01 0.21 -0.21 -0.03 0.00 -0.01 0.00 13 1 -0.01 0.03 -0.00 0.22 -0.25 -0.02 0.01 -0.02 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.07 -0.03 -0.00 0.00 0.00 15 6 -0.09 -0.08 -0.05 -0.00 -0.01 0.01 0.03 0.19 -0.22 16 6 0.05 -0.02 0.11 0.00 0.00 -0.00 0.05 -0.07 0.18 17 6 0.08 0.12 -0.04 -0.00 -0.01 0.00 0.07 0.17 -0.12 18 6 -0.07 -0.06 -0.04 0.00 0.01 -0.01 -0.02 -0.23 0.28 19 6 0.08 -0.00 0.13 -0.00 -0.01 0.00 -0.03 0.10 -0.19 20 6 0.05 0.09 -0.05 0.01 0.01 -0.00 -0.09 -0.18 0.10 21 1 -0.29 -0.29 -0.06 -0.02 -0.01 -0.00 0.24 0.20 0.11 22 1 -0.31 -0.10 -0.37 -0.00 -0.01 0.00 0.17 0.16 0.06 23 1 -0.09 -0.04 -0.08 0.00 -0.01 0.02 0.02 0.31 -0.40 24 1 -0.32 -0.34 -0.06 0.01 0.01 0.00 -0.18 -0.11 -0.15 25 1 -0.32 -0.11 -0.36 0.00 0.01 -0.00 -0.21 -0.14 -0.15 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 27 1 -0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.03 0.04 28 1 0.02 0.02 0.01 -0.01 -0.01 0.03 -0.06 -0.03 -0.08 64 65 66 A A A Frequencies -- 1630.1088 1637.0615 1695.8073 Red. masses -- 5.3207 5.3183 11.0953 Frc consts -- 8.3301 8.3975 18.7993 IR Inten -- 93.0345 13.9933 407.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.03 0.04 2 6 -0.00 0.09 -0.05 0.00 -0.03 0.01 0.06 0.62 -0.37 3 6 0.09 -0.17 0.01 0.02 -0.01 -0.00 -0.11 -0.06 0.07 4 6 -0.14 0.27 -0.01 -0.02 0.03 0.00 0.07 -0.05 -0.02 5 6 0.20 -0.14 -0.05 0.03 -0.02 -0.01 -0.10 0.03 0.03 6 6 -0.07 0.13 -0.01 -0.01 0.01 0.00 0.05 0.01 -0.03 7 6 0.15 -0.26 0.01 0.02 -0.03 -0.00 -0.06 0.02 0.02 8 6 -0.21 0.15 0.05 -0.03 0.02 0.01 0.12 -0.00 -0.05 9 1 0.31 0.04 -0.14 0.05 -0.00 -0.02 -0.14 0.09 0.05 10 1 -0.08 0.38 -0.07 -0.00 0.04 -0.01 -0.05 0.00 0.02 11 1 -0.15 0.06 0.05 -0.01 0.02 0.00 -0.00 -0.06 0.02 12 1 -0.29 -0.03 0.13 -0.04 0.00 0.02 0.10 -0.02 -0.04 13 1 0.11 -0.42 0.07 0.01 -0.05 0.01 0.01 0.14 -0.04 14 8 -0.01 -0.05 0.03 0.00 0.02 -0.01 -0.04 -0.41 0.24 15 6 0.01 0.01 0.01 -0.14 -0.10 -0.10 -0.04 -0.02 -0.03 16 6 -0.03 -0.01 -0.03 0.21 0.10 0.20 0.02 0.01 0.03 17 6 0.02 0.02 0.01 -0.19 -0.17 -0.08 -0.02 -0.02 -0.00 18 6 -0.01 -0.00 -0.02 0.10 0.06 0.08 0.01 0.01 0.00 19 6 0.02 0.01 0.02 -0.18 -0.09 -0.18 -0.02 -0.01 -0.02 20 6 -0.02 -0.02 -0.01 0.20 0.19 0.07 0.03 0.03 0.01 21 1 0.02 0.03 -0.01 -0.21 -0.30 0.07 -0.04 -0.05 0.01 22 1 -0.02 -0.00 -0.03 0.17 -0.00 0.29 0.02 -0.00 0.03 23 1 -0.01 -0.02 0.01 0.11 0.11 0.04 0.01 0.00 0.01 24 1 -0.02 -0.03 0.01 0.18 0.28 -0.08 0.02 0.03 -0.00 25 1 0.04 0.00 0.05 -0.24 -0.00 -0.38 0.01 -0.00 -0.02 26 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 27 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 28 1 0.04 0.02 -0.05 0.03 0.02 0.01 0.18 0.10 -0.21 67 68 69 A A A Frequencies -- 3025.3376 3163.3265 3168.7029 Red. masses -- 1.0843 1.0858 1.0866 Frc consts -- 5.8472 6.4018 6.4282 IR Inten -- 28.4554 0.7438 0.2580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 0.01 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.14 -0.05 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.45 -0.14 0.23 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.51 -0.47 -0.09 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.43 -0.14 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.03 14 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.03 0.02 0.02 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.03 -0.03 0.09 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.20 0.40 -0.23 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.40 -0.29 -0.26 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.17 -0.15 0.49 -0.00 0.00 -0.00 25 1 -0.00 -0.01 0.00 0.14 0.29 -0.16 -0.00 -0.00 0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.36 0.92 0.15 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3169.9372 3178.4015 3178.5868 Red. masses -- 1.0884 1.0924 1.0899 Frc consts -- 6.4436 6.5018 6.4877 IR Inten -- 7.5260 27.0234 13.2654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.02 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.03 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 9 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.24 0.08 10 1 0.00 0.00 -0.00 0.03 0.01 -0.01 0.58 0.18 -0.29 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.08 -0.01 12 1 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.09 0.63 -0.21 13 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.07 -0.02 0.04 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.02 0.04 -0.02 -0.02 -0.05 0.02 0.00 0.00 -0.00 17 6 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.00 0.00 -0.00 18 6 0.01 0.01 0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 19 6 -0.02 -0.04 0.02 -0.01 -0.03 0.02 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 21 1 0.04 -0.04 0.12 0.04 -0.04 0.11 -0.00 0.00 -0.00 22 1 0.25 0.51 -0.29 0.18 0.36 -0.20 -0.01 -0.02 0.01 23 1 -0.15 -0.11 -0.09 0.35 0.25 0.22 -0.02 -0.01 -0.01 24 1 -0.14 0.13 -0.41 -0.12 0.10 -0.33 0.01 -0.00 0.01 25 1 -0.22 -0.46 0.26 0.25 0.51 -0.29 -0.01 -0.02 0.01 26 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3187.8813 3188.0138 3197.6853 Red. masses -- 1.0964 1.0942 1.0940 Frc consts -- 6.5649 6.5522 6.5908 IR Inten -- 25.2323 19.3320 13.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.01 -0.00 -0.01 -0.05 0.02 0.00 0.01 -0.00 6 6 -0.01 0.01 0.00 0.04 -0.04 -0.01 -0.01 0.01 0.00 7 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.02 8 6 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.01 -0.07 0.02 9 1 -0.01 -0.05 0.02 0.05 0.35 -0.12 0.11 0.83 -0.27 10 1 0.04 0.01 -0.02 -0.26 -0.08 0.13 0.35 0.11 -0.18 11 1 0.07 -0.07 -0.01 -0.48 0.45 0.08 0.14 -0.14 -0.02 12 1 -0.01 -0.08 0.03 0.08 0.51 -0.17 -0.02 -0.10 0.03 13 1 0.01 0.00 -0.01 -0.08 -0.03 0.04 0.02 0.01 -0.01 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.02 0.02 -0.05 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.04 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.05 -0.05 0.15 0.01 -0.01 0.02 -0.00 0.00 -0.00 22 1 0.11 0.22 -0.13 0.02 0.03 -0.02 -0.00 -0.00 0.00 23 1 0.45 0.33 0.29 0.07 0.05 0.04 -0.00 -0.00 -0.00 24 1 0.19 -0.17 0.54 0.03 -0.03 0.08 -0.00 0.00 -0.00 25 1 -0.14 -0.28 0.16 -0.02 -0.04 0.02 0.00 0.00 -0.00 26 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3203.8276 3227.0381 3817.9722 Red. masses -- 1.0919 1.0916 1.0671 Frc consts -- 6.6035 6.6977 9.1648 IR Inten -- 5.4605 2.7329 102.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.07 -0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.02 0.13 -0.04 0.00 0.00 -0.00 13 1 -0.01 -0.00 0.01 0.84 0.26 -0.44 -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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.30 -0.27 0.87 0.00 -0.00 0.01 0.00 0.00 -0.00 22 1 -0.10 -0.19 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.06 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.03 27 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.53 0.65 0.54 28 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1914.316605 5290.337183 5706.800290 X 0.999999 -0.000191 0.001166 Y 0.000209 0.999879 -0.015578 Z -0.001163 0.015578 0.999878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04525 0.01637 0.01518 Rotational constants (GHZ): 0.94276 0.34114 0.31624 Zero-point vibrational energy 585536.5 (Joules/Mol) 139.94658 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.56 43.64 67.78 146.28 195.22 (Kelvin) 243.37 289.55 355.21 374.62 392.51 534.25 587.18 596.05 600.25 648.62 663.48 725.07 889.95 909.03 913.29 944.12 1003.10 1023.74 1032.10 1046.73 1119.33 1141.25 1233.33 1240.48 1246.83 1355.08 1379.46 1429.69 1434.23 1452.14 1462.68 1463.46 1464.25 1492.67 1506.73 1520.23 1544.35 1589.99 1600.48 1694.09 1697.50 1700.20 1725.07 1730.98 1770.13 1807.34 1892.67 1910.96 1918.08 1954.62 1959.47 2019.55 2129.75 2132.23 2193.12 2198.90 2318.94 2327.79 2345.36 2355.37 2439.89 4352.79 4551.32 4559.06 4560.83 4573.01 4573.28 4586.65 4586.84 4600.76 4609.59 4642.99 5493.21 Zero-point correction= 0.223019 (Hartree/Particle) Thermal correction to Energy= 0.236441 Thermal correction to Enthalpy= 0.237385 Thermal correction to Gibbs Free Energy= 0.180997 Sum of electronic and zero-point Energies= -691.145797 Sum of electronic and thermal Energies= -691.132375 Sum of electronic and thermal Enthalpies= -691.131431 Sum of electronic and thermal Free Energies= -691.187819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.369 52.198 118.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.425 Vibrational 146.591 46.236 44.295 Vibration 1 0.593 1.985 6.329 Vibration 2 0.594 1.984 5.808 Vibration 3 0.595 1.979 4.935 Vibration 4 0.604 1.948 3.422 Vibration 5 0.614 1.918 2.864 Vibration 6 0.625 1.880 2.445 Vibration 7 0.638 1.838 2.122 Vibration 8 0.661 1.768 1.753 Vibration 9 0.668 1.745 1.659 Vibration 10 0.676 1.723 1.578 Vibration 11 0.743 1.531 1.074 Vibration 12 0.773 1.453 0.933 Vibration 13 0.778 1.439 0.912 Vibration 14 0.780 1.433 0.902 Vibration 15 0.810 1.359 0.793 Vibration 16 0.819 1.336 0.763 Vibration 17 0.859 1.241 0.648 Vibration 18 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.558786D-83 -83.252755 -191.696552 Total V=0 0.213208D+20 19.328804 44.506215 Vib (Bot) 0.169138D-97 -97.771760 -225.127797 Vib (Bot) 1 0.888053D+01 0.948439 2.183861 Vib (Bot) 2 0.682633D+01 0.834187 1.920787 Vib (Bot) 3 0.438951D+01 0.642416 1.479217 Vib (Bot) 4 0.201789D+01 0.304898 0.702054 Vib (Bot) 5 0.150029D+01 0.176174 0.405655 Vib (Bot) 6 0.119175D+01 0.076184 0.175420 Vib (Bot) 7 0.990309D+00 -0.004229 -0.009738 Vib (Bot) 8 0.791705D+00 -0.101436 -0.233566 Vib (Bot) 9 0.745835D+00 -0.127357 -0.293251 Vib (Bot) 10 0.707396D+00 -0.150338 -0.346165 Vib (Bot) 11 0.489850D+00 -0.309937 -0.713656 Vib (Bot) 12 0.434123D+00 -0.362387 -0.834427 Vib (Bot) 13 0.425694D+00 -0.370902 -0.854034 Vib (Bot) 14 0.421777D+00 -0.374917 -0.863278 Vib (Bot) 15 0.380141D+00 -0.420055 -0.967213 Vib (Bot) 16 0.368490D+00 -0.433574 -0.998341 Vib (Bot) 17 0.324984D+00 -0.488139 -1.123980 Vib (Bot) 18 0.236787D+00 -0.625643 -1.440596 Vib (V=0) 0.645354D+05 4.809798 11.074970 Vib (V=0) 1 0.939459D+01 0.972878 2.240134 Vib (V=0) 2 0.734462D+01 0.865969 1.993968 Vib (V=0) 3 0.491789D+01 0.691779 1.592880 Vib (V=0) 4 0.257892D+01 0.411437 0.947369 Vib (V=0) 5 0.208141D+01 0.318358 0.733045 Vib (V=0) 6 0.179239D+01 0.253431 0.583547 Vib (V=0) 7 0.160937D+01 0.206657 0.475846 Vib (V=0) 8 0.143637D+01 0.157268 0.362122 Vib (V=0) 9 0.139793D+01 0.145484 0.334989 Vib (V=0) 10 0.136626D+01 0.135534 0.312078 Vib (V=0) 11 0.119997D+01 0.079169 0.182294 Vib (V=0) 12 0.116217D+01 0.065268 0.150285 Vib (V=0) 13 0.115667D+01 0.063209 0.145545 Vib (V=0) 14 0.115414D+01 0.062258 0.143354 Vib (V=0) 15 0.112810D+01 0.052347 0.120533 Vib (V=0) 16 0.112112D+01 0.049651 0.114325 Vib (V=0) 17 0.109633D+01 0.039943 0.091972 Vib (V=0) 18 0.105323D+01 0.022525 0.051865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.272139D+07 6.434790 14.816653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004714 0.000003441 -0.000000251 2 6 -0.000007061 0.000011798 -0.000002291 3 6 0.000006718 -0.000004277 0.000005305 4 6 -0.000005030 -0.000000987 -0.000001933 5 6 0.000002506 0.000000863 0.000001326 6 6 0.000001468 -0.000000673 -0.000001857 7 6 0.000002729 0.000000142 -0.000000795 8 6 -0.000001784 0.000002270 -0.000002688 9 1 0.000001825 0.000000297 0.000001693 10 1 0.000001735 0.000000765 -0.000000407 11 1 0.000001919 0.000000913 -0.000001777 12 1 0.000000477 -0.000000340 -0.000001893 13 1 -0.000000976 -0.000001441 -0.000002964 14 8 0.000005252 -0.000002339 0.000000396 15 6 -0.000005646 0.000002200 0.000004131 16 6 0.000000912 0.000011572 -0.000002366 17 6 -0.000002738 -0.000005041 0.000002970 18 6 0.000003034 -0.000001686 -0.000002885 19 6 -0.000004399 0.000004147 -0.000000350 20 6 0.000001302 -0.000003338 -0.000001578 21 1 -0.000002938 0.000000425 0.000000259 22 1 -0.000000919 -0.000001243 -0.000000519 23 1 -0.000001615 -0.000000334 -0.000000342 24 1 0.000000102 0.000000970 -0.000000200 25 1 0.000000699 -0.000001040 0.000001367 26 8 0.000010901 -0.000012008 0.000008872 27 1 -0.000005764 -0.000001462 -0.000005352 28 1 0.000002003 -0.000003594 0.000004131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012008 RMS 0.000003814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012906 RMS 0.000002572 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 --- 0.00123 0.00182 0.00278 0.00870 0.01461 Eigenvalues --- 0.01645 0.01697 0.01731 0.01757 0.01772 Eigenvalues --- 0.02091 0.02164 0.02323 0.02355 0.02457 Eigenvalues --- 0.02491 0.02664 0.02707 0.02833 0.02852 Eigenvalues --- 0.02865 0.02916 0.03654 0.06000 0.06589 Eigenvalues --- 0.07050 0.10796 0.10817 0.11293 0.11369 Eigenvalues --- 0.11797 0.11878 0.12353 0.12412 0.12729 Eigenvalues --- 0.12768 0.15798 0.16255 0.17234 0.18248 Eigenvalues --- 0.18759 0.19178 0.19340 0.19561 0.19613 Eigenvalues --- 0.19934 0.20507 0.22691 0.25028 0.27402 Eigenvalues --- 0.28250 0.30008 0.31601 0.33395 0.34024 Eigenvalues --- 0.35363 0.35501 0.35590 0.35608 0.35676 Eigenvalues --- 0.35789 0.35825 0.36359 0.36609 0.37071 Eigenvalues --- 0.38608 0.40664 0.40949 0.41360 0.42144 Eigenvalues --- 0.45163 0.45659 0.45713 0.45834 0.50122 Eigenvalues --- 0.50150 0.52406 0.77699 Angle between quadratic step and forces= 73.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051869 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92475 -0.00000 0.00000 -0.00002 -0.00002 2.92472 R2 2.87764 0.00001 0.00000 0.00003 0.00003 2.87767 R3 2.68570 0.00001 0.00000 0.00006 0.00006 2.68575 R4 2.06846 -0.00000 0.00000 -0.00002 -0.00002 2.06844 R5 2.81656 0.00000 0.00000 0.00001 0.00001 2.81658 R6 2.30667 -0.00000 0.00000 -0.00001 -0.00001 2.30666 R7 2.64624 -0.00000 0.00000 -0.00001 -0.00001 2.64623 R8 2.64903 -0.00000 0.00000 -0.00001 -0.00001 2.64902 R9 2.62668 0.00000 0.00000 0.00000 0.00000 2.62668 R10 2.03971 0.00000 0.00000 0.00001 0.00001 2.03971 R11 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R12 2.04679 0.00000 0.00000 0.00000 0.00000 2.04680 R13 2.63468 0.00000 0.00000 -0.00000 -0.00000 2.63468 R14 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R15 2.62022 0.00000 0.00000 0.00001 0.00001 2.62023 R16 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04498 0.00000 0.00000 0.00000 0.00000 2.04498 R18 2.64138 0.00000 0.00000 0.00001 0.00001 2.64140 R19 2.63477 0.00000 0.00000 0.00000 0.00000 2.63478 R20 2.62674 -0.00000 0.00000 -0.00001 -0.00001 2.62672 R21 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 R22 2.63226 0.00000 0.00000 0.00001 0.00001 2.63226 R23 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62779 -0.00000 0.00000 -0.00001 -0.00001 2.62778 R25 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R26 2.63297 0.00000 0.00000 0.00001 0.00001 2.63297 R27 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R28 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R29 1.82275 0.00000 0.00000 -0.00001 -0.00001 1.82274 A1 1.94246 -0.00001 0.00000 0.00003 0.00003 1.94249 A2 1.97522 -0.00000 0.00000 -0.00013 -0.00013 1.97509 A3 1.81890 0.00000 0.00000 0.00002 0.00002 1.81891 A4 1.91690 0.00001 0.00000 0.00010 0.00010 1.91700 A5 1.88829 0.00000 0.00000 0.00003 0.00003 1.88832 A6 1.91805 -0.00000 0.00000 -0.00004 -0.00004 1.91801 A7 2.12211 -0.00001 0.00000 -0.00005 -0.00005 2.12205 A8 2.04881 0.00001 0.00000 0.00005 0.00005 2.04886 A9 2.11226 0.00000 0.00000 0.00001 0.00001 2.11227 A10 2.14752 -0.00001 0.00000 -0.00003 -0.00003 2.14749 A11 2.05732 0.00000 0.00000 0.00002 0.00002 2.05734 A12 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 A13 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A14 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A15 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08496 A16 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A17 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A18 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A19 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A20 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A21 2.09461 0.00000 0.00000 0.00000 0.00000 2.09462 A22 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A23 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A24 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A25 2.10479 -0.00000 0.00000 -0.00001 -0.00001 2.10479 A26 2.07406 0.00000 0.00000 0.00001 0.00001 2.07408 A27 2.10432 0.00000 0.00000 -0.00001 -0.00001 2.10432 A28 2.08773 0.00000 0.00000 0.00005 0.00005 2.08777 A29 2.11739 -0.00000 0.00000 -0.00003 -0.00003 2.11735 A30 2.07776 -0.00000 0.00000 -0.00001 -0.00001 2.07775 A31 2.10370 0.00000 0.00000 0.00001 0.00001 2.10371 A32 2.09248 -0.00000 0.00000 -0.00001 -0.00001 2.09248 A33 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A34 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A35 2.08825 0.00000 0.00000 0.00001 0.00001 2.08825 A36 2.09689 -0.00000 0.00000 -0.00001 -0.00001 2.09688 A37 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A38 2.09837 -0.00000 0.00000 -0.00001 -0.00001 2.09837 A39 2.09944 0.00000 0.00000 0.00001 0.00001 2.09946 A40 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A41 2.09592 -0.00000 0.00000 0.00000 0.00000 2.09592 A42 2.08606 -0.00000 0.00000 -0.00001 -0.00001 2.08605 A43 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A44 2.08867 -0.00000 0.00000 -0.00002 -0.00002 2.08865 A45 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A46 1.89508 0.00000 0.00000 -0.00004 -0.00004 1.89504 D1 -1.42950 -0.00000 0.00000 0.00011 0.00011 -1.42938 D2 1.71115 -0.00000 0.00000 0.00017 0.00017 1.71132 D3 0.73917 0.00000 0.00000 0.00017 0.00017 0.73933 D4 -2.40337 0.00000 0.00000 0.00022 0.00022 -2.40315 D5 2.82240 -0.00000 0.00000 0.00006 0.00006 2.82246 D6 -0.32014 -0.00000 0.00000 0.00012 0.00012 -0.32003 D7 -0.92417 -0.00000 0.00000 0.00061 0.00061 -0.92355 D8 2.24429 -0.00000 0.00000 0.00064 0.00064 2.24493 D9 -3.12542 0.00000 0.00000 0.00069 0.00069 -3.12473 D10 0.04304 0.00000 0.00000 0.00071 0.00071 0.04376 D11 1.06417 -0.00000 0.00000 0.00066 0.00066 1.06483 D12 -2.05055 -0.00000 0.00000 0.00069 0.00069 -2.04987 D13 1.19516 0.00000 0.00000 0.00205 0.00205 1.19721 D14 -2.90549 0.00000 0.00000 0.00206 0.00206 -2.90342 D15 -0.83010 0.00001 0.00000 0.00214 0.00214 -0.82796 D16 0.25042 0.00000 0.00000 -0.00007 -0.00007 0.25035 D17 -2.91785 0.00000 0.00000 -0.00010 -0.00010 -2.91795 D18 -2.89019 -0.00000 0.00000 -0.00013 -0.00013 -2.89032 D19 0.22472 -0.00000 0.00000 -0.00016 -0.00016 0.22456 D20 3.10569 -0.00000 0.00000 -0.00005 -0.00005 3.10564 D21 -0.03192 -0.00000 0.00000 -0.00006 -0.00006 -0.03198 D22 -0.00892 -0.00000 0.00000 -0.00002 -0.00002 -0.00894 D23 3.13666 -0.00000 0.00000 -0.00003 -0.00003 3.13663 D24 -3.11949 0.00000 0.00000 0.00003 0.00003 -3.11946 D25 0.02522 0.00000 0.00000 0.00004 0.00004 0.02526 D26 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D27 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D28 0.01428 0.00000 0.00000 0.00002 0.00002 0.01430 D29 -3.13110 0.00000 0.00000 0.00001 0.00001 -3.13109 D30 -3.13126 0.00000 0.00000 0.00003 0.00003 -3.13123 D31 0.00654 0.00000 0.00000 0.00002 0.00002 0.00656 D32 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D33 3.13336 0.00000 0.00000 0.00001 0.00001 3.13337 D34 3.13820 0.00000 0.00000 0.00001 0.00001 3.13821 D35 -0.00443 0.00000 0.00000 0.00002 0.00002 -0.00441 D36 -0.00519 -0.00000 0.00000 -0.00002 -0.00002 -0.00521 D37 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D38 3.13744 -0.00000 0.00000 -0.00003 -0.00003 3.13741 D39 -0.00209 -0.00000 0.00000 -0.00002 -0.00002 -0.00210 D40 0.01053 0.00000 0.00000 0.00002 0.00002 0.01054 D41 -3.13424 0.00000 0.00000 0.00001 0.00001 -3.13423 D42 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13312 D43 0.00530 -0.00000 0.00000 -0.00001 -0.00001 0.00529 D44 -3.12064 0.00000 0.00000 0.00006 0.00006 -3.12058 D45 0.01754 0.00000 0.00000 0.00004 0.00004 0.01758 D46 -0.00530 0.00000 0.00000 0.00003 0.00003 -0.00527 D47 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D48 3.11954 0.00000 0.00000 -0.00003 -0.00003 3.11951 D49 -0.01540 0.00000 0.00000 -0.00004 -0.00004 -0.01544 D50 0.00466 -0.00000 0.00000 -0.00001 -0.00001 0.00466 D51 -3.13027 -0.00000 0.00000 -0.00002 -0.00002 -3.13029 D52 0.00165 -0.00000 0.00000 -0.00003 -0.00003 0.00162 D53 3.14107 -0.00000 0.00000 -0.00002 -0.00002 3.14106 D54 -3.13654 -0.00000 0.00000 -0.00002 -0.00002 -3.13656 D55 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D56 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D57 3.14136 0.00000 0.00000 0.00001 0.00001 3.14138 D58 -3.13673 0.00000 0.00000 -0.00001 -0.00001 -3.13674 D59 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D60 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D61 3.13633 0.00000 0.00000 0.00003 0.00003 3.13635 D62 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D63 -0.00236 0.00000 0.00000 0.00002 0.00002 -0.00234 D64 -0.00038 -0.00000 0.00000 -0.00002 -0.00002 -0.00040 D65 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D66 -3.14003 -0.00000 0.00000 -0.00003 -0.00003 -3.14006 D67 -0.00512 -0.00000 0.00000 -0.00002 -0.00002 -0.00513 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002697 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.773480D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4212 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.39 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0813 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2964 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.1646 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2161 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.836 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.193 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8939 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5847 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.391 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0243 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0419 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8767 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.064 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2283 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3117 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4596 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2122 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.714 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0734 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9778 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0094 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0127 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9164 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1132 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9703 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5953 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8359 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5685 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6207 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3154 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0463 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5337 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8901 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.576 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2095 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6479 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1424 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.4823 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2275 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.29 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.3901 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0876 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5221 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3372 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6709 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9908 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5778 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.8976 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0515 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3606 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.6903 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7148 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3361 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.9156 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6252 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0338 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.507 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.0105 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4487 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.5951 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.354 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4387 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.3442 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.1862 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.603 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8666 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.9402 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8322 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5121 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7156 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7318 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4474 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.1995 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9797 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8192 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3983 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4065 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.376 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4123 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5288 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.806 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2529 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2983 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8205 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7606 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1206 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.604 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5783 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5146 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3031 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7963 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0072 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.302 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5015 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7347 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8847 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2669 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3526 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0927 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9692 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7114 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1651 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.154 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9878 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7219 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1119 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1889 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6998 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9774 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1338 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.023 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5952 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9124 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2941 -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 0.107430D+01 0.273060D+01 0.910831D+01 x 0.102978D+01 0.261744D+01 0.873084D+01 y -0.301851D+00 -0.767230D+00 -0.255920D+01 z -0.506307D-01 -0.128690D+00 -0.429265D+00 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 0.229303D+03 0.339793D+02 0.378070D+02 aniso 0.698291D+02 0.103476D+02 0.115133D+02 xx 0.246735D+03 0.365623D+02 0.406810D+02 yx -0.560371D+01 -0.830384D+00 -0.923927D+00 yy 0.199252D+03 0.295261D+02 0.328522D+02 zx -0.735890D+01 -0.109048D+01 -0.121332D+01 zy -0.292695D+02 -0.433729D+01 -0.482589D+01 zz 0.241924D+03 0.358494D+02 0.398879D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13157810 0.05675871 -0.15777000 6 -2.88212163 1.04447187 -0.27210340 6 -4.17296348 2.08213986 2.00605520 6 -2.88177984 2.75104456 4.21693666 6 -4.18638997 3.78476884 6.24889004 6 -6.78993743 4.13214494 6.11149040 6 -8.09449364 3.45725435 3.92420493 6 -6.79329688 2.45150658 1.88437378 1 -7.78399384 1.93274688 0.17225296 1 -10.12145105 3.72070573 3.81482521 1 -7.80274390 4.92508443 7.70451378 1 -3.16915046 4.31356549 7.94446266 1 -0.86556524 2.47501024 4.35510987 8 -3.96185207 0.94410091 -2.30798931 6 1.76251312 2.21489482 -0.34667279 6 1.59432195 3.92775508 -2.35035160 6 3.33257658 5.88317872 -2.58386303 6 5.26730844 6.15314095 -0.81957600 6 5.44876359 4.44827670 1.17185471 6 3.70730616 2.48786884 1.40982890 1 3.86721689 1.16176705 2.95614521 1 6.95209003 4.63544228 2.54980983 1 6.62266962 7.67677198 -1.00124924 1 3.17725369 7.19499415 -4.14828924 1 0.10216309 3.73058237 -3.73899770 8 0.37426689 -1.41016083 2.03431363 1 -0.55822461 -2.97185066 1.91599901 1 0.05703861 -1.11792739 -1.84982388 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107430D+01 0.273060D+01 0.910831D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107430D+01 0.273060D+01 0.910831D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229303D+03 0.339793D+02 0.378070D+02 aniso 0.698291D+02 0.103476D+02 0.115133D+02 xx 0.254772D+03 0.377533D+02 0.420062D+02 yx 0.136827D+02 0.202757D+01 0.225597D+01 yy 0.187255D+03 0.277483D+02 0.308741D+02 zx 0.137236D+01 0.203363D+00 0.226271D+00 zy 0.951031D+01 0.140928D+01 0.156804D+01 zz 0.245884D+03 0.364362D+02 0.405407D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin O (PCM=ethanol)\\0,1\C,-0.0740260509 ,0.0313245453,0.0791164599\C,-0.0362813671,0.1162891619,1.6240304606\C ,1.2501123278,0.0881014966,2.3762754512\C,2.4960323706,0.2771438499,1. 765644712\C,3.6566891479,0.2815899126,2.5304274893\C,3.589735407,0.081 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THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 10 hours 5 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 50 minutes 30.9 seconds. File lengths (MBytes): RWF= 662 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:52:25 2021.