Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632222/Gau-2438.inp" -scrdir="/scratch/webmo-13362/632222/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2439. 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 K (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 1.53692 B2 1.4945 B3 1.39982 B4 1.39039 B5 1.39124 B6 1.39411 B7 1.40136 B8 1.08207 B9 1.08317 B10 1.08338 B11 1.08299 B12 1.08101 B13 1.21625 B14 1.52204 B15 1.39468 B16 1.39262 B17 1.39095 B18 1.39365 B19 1.39787 B20 1.08364 B21 1.08346 B22 1.08339 B23 1.08341 B24 1.08438 B25 1.42474 B26 0.96539 B27 1.09373 A1 118.97929 A2 123.34005 A3 120.39775 A4 120.15574 A5 119.91593 A6 118.89535 A7 118.76637 A8 119.93026 A9 120.06105 A10 119.70601 A11 118.65656 A12 120.07263 A13 110.79051 A14 120.50411 A15 120.54259 A16 120.02441 A17 119.76492 A18 119.10625 A19 119.77638 A20 119.78543 A21 120.09861 A22 120.18109 A23 119.82505 A24 107.26501 A25 107.47765 A26 108.44532 D1 -13.40357 D2 178.96283 D3 0.45115 D4 -0.28352 D5 -0.16894 D6 179.99599 D7 -179.54201 D8 179.79048 D9 -179.46557 D10 179.59419 D11 -178.23906 D12 73.45059 D13 -126.09713 D14 -178.18462 D15 0.03484 D16 0.12301 D17 -0.1279 D18 -179.6541 D19 179.93971 D20 179.90487 D21 -179.66331 D22 179.51449 D23 -163.9055 D24 -177.64283 D25 -45.7699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 estimate D2E/DX2 ! ! R2 R(1,15) 1.522 estimate D2E/DX2 ! ! R3 R(1,26) 1.4247 estimate D2E/DX2 ! ! R4 R(1,28) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.4945 estimate D2E/DX2 ! ! R6 R(2,14) 1.2163 estimate D2E/DX2 ! ! R7 R(3,4) 1.3998 estimate D2E/DX2 ! ! R8 R(3,8) 1.4014 estimate D2E/DX2 ! ! R9 R(4,5) 1.3904 estimate D2E/DX2 ! ! R10 R(4,13) 1.081 estimate D2E/DX2 ! ! R11 R(5,6) 1.3912 estimate D2E/DX2 ! ! R12 R(5,12) 1.083 estimate D2E/DX2 ! ! R13 R(6,7) 1.3941 estimate D2E/DX2 ! ! R14 R(6,11) 1.0834 estimate D2E/DX2 ! ! R15 R(7,8) 1.3865 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0821 estimate D2E/DX2 ! ! R18 R(15,16) 1.3947 estimate D2E/DX2 ! ! R19 R(15,20) 1.3979 estimate D2E/DX2 ! ! R20 R(16,17) 1.3926 estimate D2E/DX2 ! ! R21 R(16,25) 1.0844 estimate D2E/DX2 ! ! R22 R(17,18) 1.3909 estimate D2E/DX2 ! ! R23 R(17,24) 1.0834 estimate D2E/DX2 ! ! R24 R(18,19) 1.3937 estimate D2E/DX2 ! ! R25 R(18,23) 1.0834 estimate D2E/DX2 ! ! R26 R(19,20) 1.3898 estimate D2E/DX2 ! ! R27 R(19,22) 1.0835 estimate D2E/DX2 ! ! R28 R(20,21) 1.0836 estimate D2E/DX2 ! ! R29 R(26,27) 0.9654 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.7905 estimate D2E/DX2 ! ! A2 A(2,1,26) 107.265 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.4453 estimate D2E/DX2 ! ! A4 A(15,1,26) 112.0999 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.7011 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.4676 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9793 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0726 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.9242 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.3401 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.7592 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.8953 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3978 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.94 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6566 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1557 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.706 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1382 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9159 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.023 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.061 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.973 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0968 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9303 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.6599 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.7664 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.5731 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.5041 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.3609 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.1062 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5426 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.8251 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.6314 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0244 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.7942 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1811 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7649 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1364 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.0986 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.1607 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0537 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7854 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.4009 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.7764 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.8221 estimate D2E/DX2 ! ! A46 A(1,26,27) 107.4776 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 73.4506 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -104.7885 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -163.9055 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 17.8554 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -45.7699 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 135.991 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -126.0971 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 55.8706 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 114.1139 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -63.9183 estimate D2E/DX2 ! ! D11 D(28,1,15,16) -7.0308 estimate D2E/DX2 ! ! D12 D(28,1,15,20) 174.937 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -177.6428 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -55.8146 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 64.8875 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -13.4036 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 165.7374 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 164.82 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -16.039 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 178.9628 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1604 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.1689 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.2922 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.462 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.8157 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.2817 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.996 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.4511 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.4656 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.5942 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.3225 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.2835 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.7608 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.6328 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.3228 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.1652 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8263 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.7905 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.2181 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.4495 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.8332 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.542 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.1753 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.1846 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 1.4578 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.1279 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.5145 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.1235 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -1.5945 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.064 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.6541 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.0348 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.822 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.6082 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.1789 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.123 estimate D2E/DX2 ! ! D57 D(16,17,18,23) -179.9686 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.6633 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.245 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1868 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.967 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9049 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.0586 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.093 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.811 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.9397 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.3424 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 1.536916 3 6 0 1.307377 0.000000 2.260989 4 6 0 2.531555 -0.271087 1.638578 5 6 0 3.714970 -0.233451 2.367486 6 6 0 3.689833 0.065459 3.726002 7 6 0 2.475746 0.333658 4.356554 8 6 0 1.296056 0.305513 3.628589 9 1 0 0.348613 0.514783 4.107585 10 1 0 2.452476 0.563954 5.414707 11 1 0 4.612833 0.090395 4.292720 12 1 0 4.656700 -0.436539 1.872742 13 1 0 2.579875 -0.499372 0.583056 14 8 0 -1.052039 -0.032344 2.146378 15 6 0 0.405312 -1.363989 -0.540252 16 6 0 1.452985 -1.480964 -1.453395 17 6 0 1.800019 -2.723901 -1.976911 18 6 0 1.099659 -3.861915 -1.590704 19 6 0 0.049400 -3.752534 -0.681169 20 6 0 -0.295189 -2.511821 -0.158373 21 1 0 -1.114760 -2.432653 0.546127 22 1 0 -0.499642 -4.635837 -0.377513 23 1 0 1.368425 -4.829832 -1.996445 24 1 0 2.614098 -2.800393 -2.687684 25 1 0 1.999126 -0.597058 -1.763747 26 8 0 -1.307216 0.377173 -0.422850 27 1 0 -1.321380 0.341842 -1.387485 28 1 0 0.723729 0.743445 -0.346056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536916 0.000000 3 C 2.611763 1.494495 0.000000 4 C 3.027738 2.548057 1.399820 0.000000 5 C 4.411405 3.813837 2.421228 1.390394 0.000000 6 C 5.244258 4.290833 2.797614 2.410852 1.391239 7 C 5.021973 3.767095 2.422356 2.785000 2.411158 8 C 3.865198 2.479556 1.401355 2.412275 2.780649 9 H 4.154370 2.644782 2.143396 3.388041 3.862663 10 H 5.970907 4.622764 3.402239 3.868164 3.393420 11 H 6.301892 5.374092 3.880998 3.392176 2.148851 12 H 5.038113 4.689158 3.399892 2.144399 1.082992 13 H 2.691669 2.795528 2.164274 1.081007 2.131513 14 O 2.390559 1.216255 2.362419 3.627259 4.776370 15 C 1.522043 2.517811 3.243631 3.234602 4.548285 16 C 2.533136 3.639558 4.001388 3.491048 4.612158 17 C 3.816789 4.796528 5.061830 4.429808 5.361265 18 C 4.319025 5.089759 5.458303 5.037126 5.972677 19 C 3.814177 4.359341 4.931563 4.864443 5.925762 20 C 2.534060 3.044730 3.838069 4.029938 5.258546 21 H 2.731070 2.853446 3.837356 4.377378 5.610716 22 H 4.677943 5.040404 5.631874 5.683646 6.684234 23 H 5.402375 6.138770 6.438691 5.945454 6.758467 24 H 4.679675 5.702890 5.834303 5.012060 5.775453 25 H 2.731994 3.904787 4.127166 3.459126 4.488142 26 O 1.424737 2.385740 3.765814 4.405212 5.777646 27 H 1.946283 3.227232 4.509832 4.937393 6.308375 28 H 1.093732 2.149902 2.773092 2.869892 4.155137 6 7 8 9 10 6 C 0.000000 7 C 1.394107 0.000000 8 C 2.407755 1.386504 0.000000 9 H 3.392823 2.149300 1.082072 0.000000 10 H 2.152039 1.083173 2.143436 2.477343 0.000000 11 H 1.083384 2.151835 3.389448 4.289284 2.479971 12 H 2.149746 3.393978 3.863621 4.945619 4.290117 13 H 3.380703 3.865757 3.401662 4.292941 4.948914 14 O 4.999012 4.179008 2.797257 2.471337 4.828993 15 C 5.570667 5.580987 4.578198 5.013521 6.585544 16 C 5.849878 6.172067 5.389127 6.010586 7.235433 17 C 6.623831 7.065271 6.391631 7.043915 8.116138 18 C 7.099340 7.407181 6.681845 7.224268 8.396083 19 C 6.874081 6.925517 6.049456 6.421191 7.846436 20 C 6.132792 6.013269 4.981015 5.270029 6.933201 21 H 6.279832 5.921450 4.776103 4.849002 6.738539 22 H 7.516165 7.480656 6.609866 6.882189 8.324821 23 H 7.880305 8.261258 7.616955 8.177047 9.230020 24 H 7.106735 7.711207 7.160949 7.892940 8.774605 25 H 5.782280 6.208985 5.512371 6.199430 7.285855 26 O 6.502357 6.095524 4.816256 4.825510 6.946024 27 H 7.164942 6.885654 5.658029 5.745832 7.782104 28 H 5.083217 5.035080 4.039449 4.475256 6.017240 11 12 13 14 15 11 H 0.000000 12 H 2.477070 0.000000 13 H 4.271107 2.445494 0.000000 14 O 6.059095 5.729568 3.981569 0.000000 15 C 6.570852 4.975642 2.595787 3.333936 0.000000 16 C 6.743267 4.734744 2.525972 4.618659 1.394680 17 C 7.425662 5.311542 3.479961 5.690362 2.420446 18 C 7.910615 6.031683 4.268836 5.767253 2.797356 19 C 7.767407 6.224589 4.310990 4.800834 2.419025 20 C 7.118457 5.740508 3.586873 3.468790 1.397874 21 H 7.294386 6.249331 4.170044 2.885519 2.152413 22 H 8.383660 7.020372 5.245614 5.278951 3.398591 23 H 8.619072 6.714491 5.184045 6.785095 3.880742 24 H 7.815219 5.527886 3.999201 6.668644 3.399038 25 H 6.632108 4.506941 2.419565 4.991752 2.150667 26 O 7.574024 6.442063 4.109702 2.614145 2.445031 27 H 8.218446 6.853642 4.450894 3.563811 2.570822 28 H 6.088502 4.667300 2.419322 3.157124 2.140182 16 17 18 19 20 16 C 0.000000 17 C 1.392621 0.000000 18 C 2.410937 1.390947 0.000000 19 C 2.779643 2.408672 1.393651 0.000000 20 C 2.407460 2.782437 2.412453 1.389758 0.000000 21 H 3.390740 3.866068 3.393006 2.145603 1.083644 22 H 3.863095 3.391462 2.151407 1.083456 2.145057 23 H 3.393666 2.149791 1.083386 2.151825 3.394009 24 H 2.147684 1.083409 2.150283 3.392691 3.865830 25 H 1.084380 2.146752 3.390911 3.863993 3.392260 26 O 3.483304 4.656895 5.012663 4.354494 3.072528 27 H 3.320251 4.414673 4.855337 4.375139 3.272182 28 H 2.589596 3.980022 4.785375 4.558602 3.416164 21 22 23 24 25 21 H 0.000000 22 H 2.466881 0.000000 23 H 4.286881 2.479566 0.000000 24 H 4.949460 4.289653 2.479543 0.000000 25 H 4.289665 4.947447 4.285827 2.467091 0.000000 26 O 2.978435 5.077844 6.062026 5.532007 3.698518 27 H 3.388122 5.145152 5.861066 5.201168 3.471148 28 H 3.776723 5.516730 5.848148 4.649248 2.330973 26 27 28 26 O 0.000000 27 H 0.965386 0.000000 28 H 2.065138 2.329878 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 -0.627683 1.258105 -0.885095 2 6 0 0.620328 1.404609 -0.000157 3 6 0 1.640714 0.312670 -0.000880 4 6 0 1.409852 -0.955684 -0.546293 5 6 0 2.411260 -1.920153 -0.532958 6 6 0 3.649824 -1.633870 0.032326 7 6 0 3.889246 -0.375000 0.581376 8 6 0 2.894399 0.590520 0.560252 9 1 0 3.070611 1.571654 0.981210 10 1 0 4.851532 -0.149872 1.024758 11 1 0 4.427289 -2.388262 0.045020 12 1 0 2.223343 -2.894933 -0.965812 13 1 0 0.458954 -1.201900 -0.997676 14 8 0 0.751706 2.382372 0.711176 15 6 0 -1.588199 0.233108 -0.299089 16 6 0 -2.039417 -0.836897 -1.071504 17 6 0 -2.947411 -1.754094 -0.548349 18 6 0 -3.412667 -1.607282 0.754231 19 6 0 -2.968886 -0.538741 1.531111 20 6 0 -2.061737 0.375216 1.008435 21 1 0 -1.722676 1.205769 1.616304 22 1 0 -3.328648 -0.419590 2.546125 23 1 0 -4.118668 -2.320035 1.163219 24 1 0 -3.292096 -2.579164 -1.160089 25 1 0 -1.685762 -0.953840 -2.089901 26 8 0 -1.222051 2.548283 -0.994847 27 1 0 -2.027030 2.453015 -1.519158 28 1 0 -0.311823 0.916875 -1.875067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8519601 0.3776101 0.3059501 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 1011.3409326665 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= 1.06D-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= 14414592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1795 475. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1521 712. Error on total polarization charges = 0.01748 SCF Done: E(RB3LYP) = -691.368457983 A.U. after 15 cycles NFock= 15 Conv=0.27D-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 -- -19.14134 -19.12926 -10.27718 -10.24720 -10.19773 Alpha occ. eigenvalues -- -10.19684 -10.19201 -10.19019 -10.18914 -10.18649 Alpha occ. eigenvalues -- -10.18625 -10.18612 -10.18468 -10.18420 -10.18378 Alpha occ. eigenvalues -- -10.18329 -1.06911 -1.03694 -0.87788 -0.87281 Alpha occ. eigenvalues -- -0.79694 -0.77179 -0.76410 -0.76093 -0.71595 Alpha occ. eigenvalues -- -0.64414 -0.62334 -0.62146 -0.60893 -0.56710 Alpha occ. eigenvalues -- -0.54733 -0.52254 -0.51548 -0.48922 -0.48356 Alpha occ. eigenvalues -- -0.46905 -0.45890 -0.45023 -0.44576 -0.44384 Alpha occ. eigenvalues -- -0.43743 -0.43188 -0.41078 -0.39236 -0.37953 Alpha occ. eigenvalues -- -0.37521 -0.37189 -0.36065 -0.35844 -0.35320 Alpha occ. eigenvalues -- -0.30569 -0.28152 -0.27386 -0.27188 -0.26874 Alpha occ. eigenvalues -- -0.25859 Alpha virt. eigenvalues -- -0.07787 -0.03336 -0.02812 -0.02485 -0.00147 Alpha virt. eigenvalues -- 0.01024 0.01266 0.01648 0.02132 0.03089 Alpha virt. eigenvalues -- 0.03364 0.04021 0.04289 0.04661 0.05289 Alpha virt. eigenvalues -- 0.05990 0.06452 0.07167 0.07533 0.07692 Alpha virt. eigenvalues -- 0.08192 0.09147 0.09458 0.10560 0.10930 Alpha virt. eigenvalues -- 0.11118 0.11309 0.11927 0.12184 0.12809 Alpha virt. eigenvalues -- 0.13153 0.13515 0.14208 0.14377 0.14706 Alpha virt. eigenvalues -- 0.15049 0.15418 0.15877 0.16223 0.16635 Alpha virt. eigenvalues -- 0.17120 0.17382 0.17632 0.18095 0.18536 Alpha virt. eigenvalues -- 0.18667 0.18998 0.19365 0.19866 0.20041 Alpha virt. eigenvalues -- 0.20442 0.20674 0.21022 0.21218 0.21815 Alpha virt. eigenvalues -- 0.22055 0.22375 0.22779 0.22889 0.23055 Alpha virt. eigenvalues -- 0.23348 0.23784 0.24059 0.24547 0.25045 Alpha virt. eigenvalues -- 0.25188 0.25902 0.26048 0.26800 0.27036 Alpha virt. eigenvalues -- 0.27310 0.27555 0.28196 0.28718 0.29076 Alpha virt. eigenvalues -- 0.29516 0.30268 0.31307 0.31630 0.32320 Alpha virt. eigenvalues -- 0.32630 0.33175 0.33514 0.33950 0.34456 Alpha virt. eigenvalues -- 0.34870 0.35794 0.36311 0.36802 0.37689 Alpha virt. eigenvalues -- 0.38593 0.40437 0.41836 0.43509 0.44435 Alpha virt. eigenvalues -- 0.46165 0.46293 0.46960 0.47910 0.48835 Alpha virt. eigenvalues -- 0.50010 0.50136 0.50646 0.51038 0.51426 Alpha virt. eigenvalues -- 0.51815 0.51915 0.52081 0.52935 0.53879 Alpha virt. eigenvalues -- 0.54316 0.54425 0.55296 0.55697 0.56852 Alpha virt. eigenvalues -- 0.57900 0.58469 0.59019 0.59711 0.60670 Alpha virt. eigenvalues -- 0.60990 0.62061 0.62705 0.62905 0.63277 Alpha virt. eigenvalues -- 0.63660 0.64087 0.64707 0.65171 0.65377 Alpha virt. eigenvalues -- 0.66669 0.66930 0.67484 0.67886 0.68323 Alpha virt. eigenvalues -- 0.68978 0.69450 0.70017 0.70561 0.71118 Alpha virt. eigenvalues -- 0.71823 0.72652 0.74241 0.74771 0.75239 Alpha virt. eigenvalues -- 0.75605 0.76324 0.76581 0.77146 0.77604 Alpha virt. eigenvalues -- 0.78610 0.79381 0.80008 0.80487 0.80852 Alpha virt. eigenvalues -- 0.80970 0.81897 0.82076 0.82611 0.83244 Alpha virt. eigenvalues -- 0.83487 0.84141 0.84803 0.85052 0.85338 Alpha virt. eigenvalues -- 0.85649 0.87217 0.89824 0.89832 0.92409 Alpha virt. eigenvalues -- 0.93386 0.95553 0.96537 0.98487 0.99886 Alpha virt. eigenvalues -- 1.01680 1.02373 1.03554 1.04365 1.06959 Alpha virt. eigenvalues -- 1.07269 1.08421 1.09326 1.11977 1.12374 Alpha virt. eigenvalues -- 1.12968 1.13854 1.15461 1.16203 1.17013 Alpha virt. eigenvalues -- 1.17938 1.19163 1.19738 1.21087 1.21335 Alpha virt. eigenvalues -- 1.22492 1.23148 1.23707 1.24520 1.25332 Alpha virt. eigenvalues -- 1.26718 1.27758 1.28169 1.30075 1.31019 Alpha virt. eigenvalues -- 1.31408 1.32760 1.33056 1.33574 1.33808 Alpha virt. eigenvalues -- 1.34255 1.34644 1.35065 1.36069 1.37250 Alpha virt. eigenvalues -- 1.38170 1.39287 1.40183 1.41939 1.45000 Alpha virt. eigenvalues -- 1.46083 1.47602 1.48258 1.49573 1.50991 Alpha virt. eigenvalues -- 1.52446 1.53664 1.54546 1.55452 1.56662 Alpha virt. eigenvalues -- 1.57063 1.59158 1.60128 1.60718 1.61467 Alpha virt. eigenvalues -- 1.63012 1.63817 1.66181 1.66374 1.67403 Alpha virt. eigenvalues -- 1.68821 1.71770 1.73442 1.74544 1.75977 Alpha virt. eigenvalues -- 1.76102 1.77835 1.79025 1.80178 1.82592 Alpha virt. eigenvalues -- 1.84083 1.87123 1.90331 1.92992 1.94672 Alpha virt. eigenvalues -- 1.95464 1.97374 2.00323 2.01436 2.02460 Alpha virt. eigenvalues -- 2.07797 2.11050 2.13589 2.15371 2.18563 Alpha virt. eigenvalues -- 2.19064 2.21048 2.23250 2.24381 2.30930 Alpha virt. eigenvalues -- 2.33322 2.34195 2.34882 2.36185 2.38352 Alpha virt. eigenvalues -- 2.40170 2.44203 2.49239 2.56213 2.57011 Alpha virt. eigenvalues -- 2.59619 2.62854 2.63941 2.64228 2.65849 Alpha virt. eigenvalues -- 2.66569 2.66650 2.67629 2.68460 2.72080 Alpha virt. eigenvalues -- 2.73387 2.74389 2.75257 2.75882 2.76790 Alpha virt. eigenvalues -- 2.77200 2.78289 2.81515 2.82898 2.83113 Alpha virt. eigenvalues -- 2.83772 2.84085 2.85319 2.87666 2.89196 Alpha virt. eigenvalues -- 2.89963 2.93227 2.93863 2.96666 2.97415 Alpha virt. eigenvalues -- 2.99323 3.00573 3.02934 3.04224 3.07604 Alpha virt. eigenvalues -- 3.08788 3.10484 3.11355 3.12446 3.13009 Alpha virt. eigenvalues -- 3.13789 3.15375 3.17344 3.17724 3.19504 Alpha virt. eigenvalues -- 3.20211 3.22178 3.23168 3.26800 3.28263 Alpha virt. eigenvalues -- 3.28398 3.29076 3.30252 3.30777 3.30903 Alpha virt. eigenvalues -- 3.32140 3.33154 3.33963 3.34257 3.36619 Alpha virt. eigenvalues -- 3.38192 3.39712 3.41423 3.42303 3.44471 Alpha virt. eigenvalues -- 3.45452 3.45982 3.47572 3.48413 3.49097 Alpha virt. eigenvalues -- 3.50216 3.51318 3.52346 3.54735 3.55640 Alpha virt. eigenvalues -- 3.57490 3.57764 3.58101 3.58200 3.58873 Alpha virt. eigenvalues -- 3.60127 3.61200 3.62688 3.63071 3.64380 Alpha virt. eigenvalues -- 3.65029 3.66063 3.67782 3.68779 3.69467 Alpha virt. eigenvalues -- 3.69973 3.71743 3.73808 3.74788 3.75424 Alpha virt. eigenvalues -- 3.75799 3.76503 3.77076 3.77269 3.79973 Alpha virt. eigenvalues -- 3.83700 3.85198 3.86291 3.86750 3.88994 Alpha virt. eigenvalues -- 3.89922 3.91146 3.92643 3.93434 3.93605 Alpha virt. eigenvalues -- 3.94194 3.95235 3.96399 3.98830 4.01643 Alpha virt. eigenvalues -- 4.05536 4.09028 4.09524 4.11392 4.12154 Alpha virt. eigenvalues -- 4.14337 4.19192 4.30553 4.38418 4.53012 Alpha virt. eigenvalues -- 4.53765 4.57179 4.58525 4.64294 4.66576 Alpha virt. eigenvalues -- 4.82328 4.83023 4.87438 4.91650 5.12485 Alpha virt. eigenvalues -- 5.14219 5.28869 5.29446 5.37342 5.48406 Alpha virt. eigenvalues -- 5.87344 6.06514 6.83074 6.86993 6.89450 Alpha virt. eigenvalues -- 7.03046 7.04378 7.08914 7.20089 7.25927 Alpha virt. eigenvalues -- 7.27559 7.39253 23.66868 23.68768 23.89571 Alpha virt. eigenvalues -- 23.98841 24.00093 24.00309 24.04369 24.08910 Alpha virt. eigenvalues -- 24.09153 24.10755 24.12998 24.14295 24.18393 Alpha virt. eigenvalues -- 24.20774 50.00281 50.05151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.172966 -1.288018 0.189805 0.291535 -0.073012 0.011319 2 C -1.288018 9.901592 -2.317362 -1.731964 0.126511 -0.106862 3 C 0.189805 -2.317362 11.012447 0.183061 0.118115 -1.164155 4 C 0.291535 -1.731964 0.183061 11.370460 -2.487415 0.664968 5 C -0.073012 0.126511 0.118115 -2.487415 9.658129 -0.350386 6 C 0.011319 -0.106862 -1.164155 0.664968 -0.350386 5.816015 7 C -0.172680 0.113843 -0.030128 -0.695398 0.608148 0.119495 8 C -0.417121 1.722264 -2.984145 -2.001015 -1.792117 0.728434 9 H 0.008736 -0.001546 -0.126572 -0.007967 -0.004837 0.029588 10 H 0.000395 0.003615 0.017745 -0.009551 0.022423 -0.082287 11 H -0.000066 0.001227 0.000318 0.021889 -0.070040 0.447500 12 H 0.002095 -0.002771 0.045352 -0.077981 0.444679 -0.087198 13 H -0.007491 0.008356 -0.089504 0.378958 -0.026378 0.016148 14 O -0.083752 0.551720 0.013824 0.021760 0.010650 -0.011539 15 C -0.943786 -1.342534 0.942399 0.156019 0.047635 -0.055353 16 C 0.956332 -0.269411 -0.967439 0.806187 0.207148 0.077449 17 C -0.092092 -0.333595 0.065775 -0.087334 0.035376 0.018644 18 C -0.051271 0.135954 -0.063645 0.043494 -0.000835 -0.000393 19 C -0.382000 -0.433892 0.189556 0.087591 0.035193 0.007347 20 C -0.886552 1.332375 0.310457 -0.462367 -0.165795 -0.045179 21 H -0.041444 0.057385 -0.024926 0.004931 0.000693 -0.000083 22 H 0.002137 -0.000632 0.000103 0.000082 -0.000045 0.000012 23 H 0.001872 -0.001053 0.000913 -0.000781 -0.000234 0.000005 24 H 0.001295 0.000854 -0.001564 0.000952 -0.000111 0.000067 25 H -0.005723 0.000485 -0.024337 0.011647 0.011133 0.000555 26 O 0.190670 -0.020165 -0.028140 -0.019112 -0.010559 -0.000989 27 H 0.100226 -0.076384 0.001759 0.013590 0.001579 0.000069 28 H 0.399934 -0.097223 -0.056967 0.051256 0.041714 0.003749 7 8 9 10 11 12 1 C -0.172680 -0.417121 0.008736 0.000395 -0.000066 0.002095 2 C 0.113843 1.722264 -0.001546 0.003615 0.001227 -0.002771 3 C -0.030128 -2.984145 -0.126572 0.017745 0.000318 0.045352 4 C -0.695398 -2.001015 -0.007967 -0.009551 0.021889 -0.077981 5 C 0.608148 -1.792117 -0.004837 0.022423 -0.070040 0.444679 6 C 0.119495 0.728434 0.029588 -0.082287 0.447500 -0.087198 7 C 6.527673 -0.577175 -0.059988 0.441045 -0.079233 0.021024 8 C -0.577175 11.580686 0.496506 -0.049312 0.021416 -0.000410 9 H -0.059988 0.496506 0.534994 -0.005322 -0.000320 0.000087 10 H 0.441045 -0.049312 -0.005322 0.554909 -0.005002 -0.000349 11 H -0.079233 0.021416 -0.000320 -0.005002 0.553945 -0.004910 12 H 0.021024 -0.000410 0.000087 -0.000349 -0.004910 0.553023 13 H -0.000582 0.026088 -0.000259 0.000104 -0.000393 -0.004697 14 O 0.059021 -0.238869 0.010995 0.000108 0.000002 0.000035 15 C -0.028339 -0.543102 0.001679 -0.000101 0.000087 -0.001583 16 C -0.016938 -0.124472 -0.000146 -0.000029 0.000068 0.000931 17 C -0.013677 0.050330 0.000184 0.000012 -0.000044 0.001239 18 C 0.005516 -0.001706 -0.000086 -0.000003 0.000005 0.000143 19 C -0.033402 -0.111085 0.000020 0.000021 -0.000025 0.000028 20 C 0.060517 0.257227 -0.001467 -0.000014 -0.000042 -0.000710 21 H 0.000648 0.000982 0.000002 0.000000 -0.000000 0.000001 22 H -0.000032 -0.000209 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000011 0.000070 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000002 -0.000080 -0.000000 0.000000 0.000000 0.000001 25 H 0.000080 -0.004427 0.000001 0.000000 0.000000 -0.000006 26 O 0.005473 0.037917 0.000024 -0.000001 -0.000000 0.000000 27 H -0.001157 -0.013559 0.000002 0.000000 -0.000000 0.000000 28 H -0.006596 -0.018390 0.000054 0.000000 -0.000001 0.000037 13 14 15 16 17 18 1 C -0.007491 -0.083752 -0.943786 0.956332 -0.092092 -0.051271 2 C 0.008356 0.551720 -1.342534 -0.269411 -0.333595 0.135954 3 C -0.089504 0.013824 0.942399 -0.967439 0.065775 -0.063645 4 C 0.378958 0.021760 0.156019 0.806187 -0.087334 0.043494 5 C -0.026378 0.010650 0.047635 0.207148 0.035376 -0.000835 6 C 0.016148 -0.011539 -0.055353 0.077449 0.018644 -0.000393 7 C -0.000582 0.059021 -0.028339 -0.016938 -0.013677 0.005516 8 C 0.026088 -0.238869 -0.543102 -0.124472 0.050330 -0.001706 9 H -0.000259 0.010995 0.001679 -0.000146 0.000184 -0.000086 10 H 0.000104 0.000108 -0.000101 -0.000029 0.000012 -0.000003 11 H -0.000393 0.000002 0.000087 0.000068 -0.000044 0.000005 12 H -0.004697 0.000035 -0.001583 0.000931 0.001239 0.000143 13 H 0.572765 0.000484 0.033864 -0.033104 0.016833 -0.004628 14 O 0.000484 8.147109 0.040163 -0.006144 0.000480 -0.000470 15 C 0.033864 0.040163 10.505461 -2.338177 0.439787 -1.170325 16 C -0.033104 -0.006144 -2.338177 11.217719 -0.754801 0.660976 17 C 0.016833 0.000480 0.439787 -0.754801 6.503699 -0.033447 18 C -0.004628 -0.000470 -1.170325 0.660976 -0.033447 5.735187 19 C 0.001657 0.021325 0.596561 -1.671521 0.846652 -0.054929 20 C -0.006557 -0.071326 -1.217548 -1.834280 -0.879527 0.603917 21 H 0.000008 -0.000212 -0.068251 0.014302 -0.010688 0.025201 22 H 0.000001 0.000005 0.036626 -0.009525 0.027910 -0.088991 23 H 0.000002 0.000001 -0.008562 0.027292 -0.083960 0.459553 24 H -0.000034 -0.000005 0.013707 -0.042914 0.442238 -0.080591 25 H 0.002562 -0.000069 -0.081918 0.465133 -0.050914 0.017530 26 O 0.000545 -0.017735 0.064951 -0.000123 -0.008230 0.000696 27 H -0.000002 -0.000749 0.089647 -0.042428 -0.007594 -0.005727 28 H -0.003179 -0.000363 0.017959 -0.027737 0.029191 -0.002581 19 20 21 22 23 24 1 C -0.382000 -0.886552 -0.041444 0.002137 0.001872 0.001295 2 C -0.433892 1.332375 0.057385 -0.000632 -0.001053 0.000854 3 C 0.189556 0.310457 -0.024926 0.000103 0.000913 -0.001564 4 C 0.087591 -0.462367 0.004931 0.000082 -0.000781 0.000952 5 C 0.035193 -0.165795 0.000693 -0.000045 -0.000234 -0.000111 6 C 0.007347 -0.045179 -0.000083 0.000012 0.000005 0.000067 7 C -0.033402 0.060517 0.000648 -0.000032 -0.000011 -0.000002 8 C -0.111085 0.257227 0.000982 -0.000209 0.000070 -0.000080 9 H 0.000020 -0.001467 0.000002 -0.000000 0.000000 -0.000000 10 H 0.000021 -0.000014 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000025 -0.000042 -0.000000 0.000000 -0.000000 0.000000 12 H 0.000028 -0.000710 0.000001 -0.000000 -0.000000 0.000001 13 H 0.001657 -0.006557 0.000008 0.000001 0.000002 -0.000034 14 O 0.021325 -0.071326 -0.000212 0.000005 0.000001 -0.000005 15 C 0.596561 -1.217548 -0.068251 0.036626 -0.008562 0.013707 16 C -1.671521 -1.834280 0.014302 -0.009525 0.027292 -0.042914 17 C 0.846652 -0.879527 -0.010688 0.027910 -0.083960 0.442238 18 C -0.054929 0.603917 0.025201 -0.088991 0.459553 -0.080591 19 C 7.682095 -0.964473 -0.071238 0.462520 -0.080990 0.028560 20 C -0.964473 10.239309 0.457074 -0.087206 0.029154 -0.017497 21 H -0.071238 0.457074 0.534882 -0.005145 -0.000338 0.000082 22 H 0.462520 -0.087206 -0.005145 0.558608 -0.005033 -0.000357 23 H -0.080990 0.029154 -0.000338 -0.005033 0.559070 -0.005112 24 H 0.028560 -0.017497 0.000082 -0.000357 -0.005112 0.557109 25 H -0.002224 0.000631 -0.000327 0.000090 -0.000380 -0.005465 26 O 0.045718 -0.083379 0.000961 0.000080 -0.000007 0.000013 27 H 0.021520 -0.045701 0.000100 0.000005 -0.000001 0.000011 28 H 0.006016 -0.001233 -0.000037 0.000024 -0.000003 -0.000049 25 26 27 28 1 C -0.005723 0.190670 0.100226 0.399934 2 C 0.000485 -0.020165 -0.076384 -0.097223 3 C -0.024337 -0.028140 0.001759 -0.056967 4 C 0.011647 -0.019112 0.013590 0.051256 5 C 0.011133 -0.010559 0.001579 0.041714 6 C 0.000555 -0.000989 0.000069 0.003749 7 C 0.000080 0.005473 -0.001157 -0.006596 8 C -0.004427 0.037917 -0.013559 -0.018390 9 H 0.000001 0.000024 0.000002 0.000054 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000001 12 H -0.000006 0.000000 0.000000 0.000037 13 H 0.002562 0.000545 -0.000002 -0.003179 14 O -0.000069 -0.017735 -0.000749 -0.000363 15 C -0.081918 0.064951 0.089647 0.017959 16 C 0.465133 -0.000123 -0.042428 -0.027737 17 C -0.050914 -0.008230 -0.007594 0.029191 18 C 0.017530 0.000696 -0.005727 -0.002581 19 C -0.002224 0.045718 0.021520 0.006016 20 C 0.000631 -0.083379 -0.045701 -0.001233 21 H -0.000327 0.000961 0.000100 -0.000037 22 H 0.000090 0.000080 0.000005 0.000024 23 H -0.000380 -0.000007 -0.000001 -0.000003 24 H -0.005465 0.000013 0.000011 -0.000049 25 H 0.541231 -0.000063 0.000523 0.006288 26 O -0.000063 8.005319 0.246953 -0.041939 27 H 0.000523 0.246953 0.447320 -0.006569 28 H 0.006288 -0.041939 -0.006569 0.566716 Mulliken charges: 1 1 C 0.115689 2 C 0.067231 3 C 0.787258 4 C -0.527496 5 C -0.387359 6 C -0.036939 7 C -0.247145 8 C -0.044725 9 H 0.125641 10 H 0.111594 11 H 0.113619 12 H 0.111939 13 H 0.118436 14 O -0.446447 15 C 0.813035 16 C -0.294348 17 C -0.122445 18 C -0.128545 19 C -0.226602 20 C -0.519809 21 H 0.125438 22 H 0.108973 23 H 0.108533 24 H 0.108894 25 H 0.117964 26 O -0.368877 27 H 0.276565 28 H 0.139929 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255618 2 C 0.067231 3 C 0.787258 4 C -0.409060 5 C -0.275420 6 C 0.076679 7 C -0.135551 8 C 0.080916 14 O -0.446447 15 C 0.813035 16 C -0.176384 17 C -0.013551 18 C -0.020012 19 C -0.117629 20 C -0.394371 26 O -0.092313 Electronic spatial extent (au): = 3703.6547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7259 Y= -5.6599 Z= -2.4601 Tot= 6.2140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8197 YY= -102.0699 ZZ= -88.1301 XY= -1.6135 XZ= 2.0044 YZ= -0.7185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5202 YY= -12.7300 ZZ= 1.2098 XY= -1.6135 XZ= 2.0044 YZ= -0.7185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4673 YYY= -46.8330 ZZZ= -7.5373 XYY= -5.3192 XXY= -19.2696 XXZ= 16.0971 XZZ= -24.2759 YZZ= 7.1304 YYZ= -16.4934 XYZ= 6.9376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3107.1401 YYYY= -1348.1330 ZZZZ= -466.7765 XXXY= -16.0827 XXXZ= 54.8445 YYYX= -23.7077 YYYZ= 3.0627 ZZZX= 0.5457 ZZZY= -8.1858 XXYY= -653.8790 XXZZ= -608.2945 YYZZ= -284.1794 XXYZ= -19.7012 YYXZ= 7.9393 ZZXY= -1.5539 N-N= 1.011340932666D+03 E-N=-3.633320700499D+03 KE= 6.885237872959D+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 0.000331889 -0.000094403 -0.000551148 2 6 -0.000040084 -0.004722250 0.000791733 3 6 0.000520236 0.002195636 0.000235399 4 6 0.001392804 0.003905049 -0.000877051 5 6 -0.000455069 -0.000554958 0.000413072 6 6 -0.000014509 -0.000206103 0.000390192 7 6 0.000400363 -0.000031713 0.000050841 8 6 -0.000678010 -0.001866691 0.000094105 9 1 -0.000016853 0.000192459 0.000033197 10 1 0.000039352 0.000431765 -0.000078439 11 1 0.000017094 0.000112022 0.000037410 12 1 -0.000007277 -0.000361680 0.000041064 13 1 -0.000015371 -0.000212768 0.001931076 14 8 -0.000040226 0.002472346 -0.000113530 15 6 -0.001885268 -0.001032731 -0.001254438 16 6 -0.000913703 -0.000952886 -0.001738881 17 6 0.000058312 0.000372558 0.000007168 18 6 -0.000159867 -0.000173349 0.000193168 19 6 0.000199970 -0.000160866 -0.000161591 20 6 0.000067193 0.000447791 -0.000062750 21 1 0.000038679 0.000006021 -0.000007181 22 1 0.000016842 0.000012902 -0.000006877 23 1 0.000002235 0.000026715 0.000005052 24 1 -0.000016388 0.000021815 0.000001192 25 1 -0.000088012 0.000202283 -0.000232181 26 8 0.000059951 -0.000395084 0.000218682 27 1 0.000018879 -0.000023982 -0.000111556 28 1 0.001166835 0.000390101 0.000752272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722250 RMS 0.000948925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008271142 RMS 0.001422360 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 --- 0.00278 0.00474 0.00507 0.00839 0.01365 Eigenvalues --- 0.01469 0.01700 0.02097 0.02142 0.02148 Eigenvalues --- 0.02167 0.02169 0.02173 0.02184 0.02185 Eigenvalues --- 0.02189 0.02194 0.02195 0.02199 0.02205 Eigenvalues --- 0.02205 0.02210 0.02227 0.05860 0.06219 Eigenvalues --- 0.08077 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18200 0.20115 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23473 Eigenvalues --- 0.24985 0.24990 0.24997 0.25000 0.28794 Eigenvalues --- 0.30171 0.32962 0.34385 0.35470 0.35558 Eigenvalues --- 0.35580 0.35586 0.35588 0.35589 0.35614 Eigenvalues --- 0.35635 0.35745 0.35873 0.41755 0.42021 Eigenvalues --- 0.42386 0.42445 0.42470 0.45945 0.46241 Eigenvalues --- 0.46342 0.46603 0.46957 0.47024 0.47207 Eigenvalues --- 0.47670 0.54331 0.97062 RFO step: Lambda=-5.34427195D-03 EMin= 2.77621259D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.24175877 RMS(Int)= 0.01556680 Iteration 2 RMS(Cart)= 0.06616124 RMS(Int)= 0.00139092 Iteration 3 RMS(Cart)= 0.00179461 RMS(Int)= 0.00123462 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00123462 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 0.00295 0.00000 0.01007 0.01007 2.91442 R2 2.87624 0.00153 0.00000 0.00500 0.00500 2.88124 R3 2.69236 -0.00022 0.00000 -0.00051 -0.00051 2.69185 R4 2.06685 0.00080 0.00000 0.00229 0.00229 2.06915 R5 2.82419 0.00214 0.00000 0.00640 0.00640 2.83058 R6 2.29839 -0.00009 0.00000 -0.00009 -0.00009 2.29830 R7 2.64528 0.00007 0.00000 0.00016 0.00017 2.64545 R8 2.64818 0.00030 0.00000 0.00066 0.00066 2.64884 R9 2.62746 0.00021 0.00000 0.00044 0.00045 2.62791 R10 2.04281 -0.00184 0.00000 -0.00506 -0.00506 2.03775 R11 2.62906 -0.00008 0.00000 -0.00019 -0.00019 2.62887 R12 2.04656 0.00004 0.00000 0.00012 0.00012 2.04668 R13 2.63448 -0.00064 0.00000 -0.00138 -0.00139 2.63309 R14 2.04730 0.00004 0.00000 0.00010 0.00010 2.04740 R15 2.62011 0.00021 0.00000 0.00042 0.00042 2.62053 R16 2.04690 0.00001 0.00000 0.00004 0.00004 2.04694 R17 2.04482 0.00007 0.00000 0.00018 0.00018 2.04500 R18 2.63556 0.00057 0.00000 0.00123 0.00124 2.63681 R19 2.64160 -0.00030 0.00000 -0.00062 -0.00061 2.64099 R20 2.63167 -0.00030 0.00000 -0.00062 -0.00062 2.63105 R21 2.04918 0.00019 0.00000 0.00052 0.00052 2.04970 R22 2.62851 0.00008 0.00000 0.00013 0.00012 2.62863 R23 2.04735 -0.00002 0.00000 -0.00004 -0.00004 2.04730 R24 2.63362 -0.00021 0.00000 -0.00048 -0.00049 2.63313 R25 2.04730 -0.00003 0.00000 -0.00007 -0.00007 2.04723 R26 2.62626 0.00021 0.00000 0.00044 0.00044 2.62671 R27 2.04744 -0.00002 0.00000 -0.00006 -0.00006 2.04738 R28 2.04779 -0.00003 0.00000 -0.00009 -0.00009 2.04770 R29 1.82431 0.00011 0.00000 0.00020 0.00020 1.82452 A1 1.93366 0.00589 0.00000 0.02850 0.02823 1.96189 A2 1.87213 -0.00262 0.00000 -0.01911 -0.01894 1.85318 A3 1.89273 -0.00122 0.00000 0.00181 0.00137 1.89410 A4 1.95651 -0.00355 0.00000 -0.02370 -0.02349 1.93302 A5 1.89719 0.00024 0.00000 0.01437 0.01407 1.91126 A6 1.91057 0.00128 0.00000 -0.00172 -0.00168 1.90889 A7 2.07658 0.00827 0.00000 0.03449 0.02609 2.10267 A8 2.09566 -0.00429 0.00000 -0.01477 -0.02323 2.07243 A9 2.11053 -0.00391 0.00000 -0.01316 -0.02168 2.08885 A10 2.15269 0.00477 0.00000 0.01869 0.01869 2.17138 A11 2.05529 -0.00371 0.00000 -0.01455 -0.01455 2.04074 A12 2.07512 -0.00106 0.00000 -0.00417 -0.00418 2.07094 A13 2.10134 0.00025 0.00000 0.00116 0.00101 2.10235 A14 2.11080 0.00002 0.00000 0.00044 0.00030 2.11110 A15 2.07095 -0.00025 0.00000 -0.00119 -0.00133 2.06962 A16 2.09711 0.00045 0.00000 0.00191 0.00189 2.09900 A17 2.08926 -0.00024 0.00000 -0.00107 -0.00106 2.08821 A18 2.09681 -0.00021 0.00000 -0.00085 -0.00084 2.09597 A19 2.09293 -0.00040 0.00000 -0.00192 -0.00195 2.09098 A20 2.09480 0.00025 0.00000 0.00125 0.00127 2.09607 A21 2.09546 0.00015 0.00000 0.00066 0.00067 2.09613 A22 2.09392 -0.00003 0.00000 -0.00029 -0.00033 2.09359 A23 2.09608 0.00002 0.00000 0.00019 0.00020 2.09629 A24 2.09318 0.00001 0.00000 0.00011 0.00012 2.09330 A25 2.10591 0.00080 0.00000 0.00348 0.00345 2.10936 A26 2.07286 -0.00035 0.00000 -0.00142 -0.00142 2.07145 A27 2.10440 -0.00045 0.00000 -0.00203 -0.00203 2.10237 A28 2.10319 0.00088 0.00000 0.00315 0.00302 2.10621 A29 2.10069 -0.00053 0.00000 -0.00238 -0.00250 2.09819 A30 2.07880 -0.00037 0.00000 -0.00162 -0.00171 2.07708 A31 2.10387 0.00023 0.00000 0.00113 0.00114 2.10501 A32 2.09134 -0.00014 0.00000 -0.00073 -0.00074 2.09060 A33 2.08796 -0.00009 0.00000 -0.00041 -0.00041 2.08755 A34 2.09482 -0.00003 0.00000 -0.00017 -0.00018 2.09464 A35 2.09080 -0.00000 0.00000 -0.00003 -0.00003 2.09078 A36 2.09756 0.00003 0.00000 0.00019 0.00020 2.09775 A37 2.09029 -0.00007 0.00000 -0.00041 -0.00043 2.08986 A38 2.09678 0.00002 0.00000 0.00015 0.00015 2.09693 A39 2.09612 0.00004 0.00000 0.00026 0.00026 2.09638 A40 2.09720 0.00008 0.00000 0.00028 0.00027 2.09747 A41 2.09533 -0.00004 0.00000 -0.00016 -0.00016 2.09517 A42 2.09065 -0.00003 0.00000 -0.00011 -0.00011 2.09054 A43 2.10139 0.00016 0.00000 0.00076 0.00077 2.10216 A44 2.09049 -0.00009 0.00000 -0.00045 -0.00046 2.09003 A45 2.09129 -0.00007 0.00000 -0.00029 -0.00030 2.09099 A46 1.87584 -0.00005 0.00000 -0.00029 -0.00029 1.87555 D1 1.28195 0.00451 0.00000 0.31488 0.31466 1.59661 D2 -1.82890 0.00199 0.00000 0.07337 0.07382 -1.75508 D3 -2.86069 0.00204 0.00000 0.29071 0.29029 -2.57040 D4 0.31164 -0.00048 0.00000 0.04920 0.04945 0.36109 D5 -0.79884 0.00147 0.00000 0.27923 0.27887 -0.51997 D6 2.37349 -0.00105 0.00000 0.03772 0.03803 2.41152 D7 -2.20081 -0.00243 0.00000 -0.11580 -0.11603 -2.31684 D8 0.97513 -0.00185 0.00000 -0.08686 -0.08708 0.88805 D9 1.99166 -0.00076 0.00000 -0.09518 -0.09515 1.89652 D10 -1.11559 -0.00018 0.00000 -0.06624 -0.06620 -1.18178 D11 -0.12271 -0.00025 0.00000 -0.08758 -0.08740 -0.21011 D12 3.05323 0.00033 0.00000 -0.05865 -0.05845 2.99478 D13 -3.10045 -0.00186 0.00000 -0.00552 -0.00569 -3.10615 D14 -0.97415 0.00151 0.00000 0.00247 0.00261 -0.97154 D15 1.13250 0.00037 0.00000 0.00395 0.00399 1.13649 D16 -0.23394 0.00023 0.00000 -0.01425 -0.01398 -0.24792 D17 2.89266 0.00016 0.00000 -0.01694 -0.01667 2.87600 D18 2.87665 0.00276 0.00000 0.22936 0.22909 3.10574 D19 -0.27993 0.00269 0.00000 0.22667 0.22640 -0.05353 D20 3.12349 0.00048 0.00000 0.01876 0.01873 -3.14096 D21 -0.00280 -0.00036 0.00000 -0.01284 -0.01288 -0.01568 D22 -0.00295 0.00057 0.00000 0.02155 0.02154 0.01859 D23 -3.12924 -0.00027 0.00000 -0.01004 -0.01007 -3.13931 D24 -3.13220 -0.00006 0.00000 -0.00097 -0.00101 -3.13321 D25 0.01424 -0.00027 0.00000 -0.00903 -0.00907 0.00517 D26 -0.00492 -0.00007 0.00000 -0.00332 -0.00332 -0.00824 D27 3.14152 -0.00028 0.00000 -0.01139 -0.01138 3.13014 D28 0.00787 -0.00064 0.00000 -0.02362 -0.02365 -0.01577 D29 -3.13227 -0.00056 0.00000 -0.02091 -0.02093 3.12999 D30 3.13451 0.00018 0.00000 0.00727 0.00723 -3.14144 D31 -0.00563 0.00026 0.00000 0.00998 0.00995 0.00432 D32 -0.00495 0.00020 0.00000 0.00722 0.00720 0.00225 D33 3.13742 0.00030 0.00000 0.01086 0.01085 -3.13491 D34 3.13518 0.00012 0.00000 0.00450 0.00447 3.13965 D35 -0.00563 0.00022 0.00000 0.00814 0.00812 0.00249 D36 -0.00288 0.00030 0.00000 0.01097 0.01097 0.00809 D37 3.13856 0.00024 0.00000 0.00908 0.00908 -3.13555 D38 3.13794 0.00020 0.00000 0.00733 0.00732 -3.13793 D39 -0.00381 0.00014 0.00000 0.00544 0.00543 0.00162 D40 0.00784 -0.00036 0.00000 -0.01286 -0.01287 -0.00502 D41 -3.13868 -0.00014 0.00000 -0.00465 -0.00466 3.13984 D42 -3.13360 -0.00030 0.00000 -0.01097 -0.01097 3.13861 D43 0.00306 -0.00009 0.00000 -0.00276 -0.00277 0.00029 D44 -3.10991 0.00026 0.00000 0.01339 0.01342 -3.09649 D45 0.02544 0.00020 0.00000 0.01158 0.01161 0.03705 D46 -0.00223 -0.00032 0.00000 -0.01521 -0.01520 -0.01744 D47 3.13312 -0.00038 0.00000 -0.01701 -0.01702 3.11610 D48 3.10884 -0.00021 0.00000 -0.01239 -0.01234 3.09650 D49 -0.02783 -0.00032 0.00000 -0.01653 -0.01649 -0.04432 D50 0.00112 0.00034 0.00000 0.01605 0.01604 0.01715 D51 -3.13556 0.00024 0.00000 0.01191 0.01188 -3.12367 D52 0.00061 0.00010 0.00000 0.00500 0.00501 0.00561 D53 3.13849 0.00005 0.00000 0.00286 0.00286 3.14135 D54 -3.13476 0.00016 0.00000 0.00680 0.00682 -3.12794 D55 0.00312 0.00012 0.00000 0.00466 0.00467 0.00779 D56 0.00215 0.00010 0.00000 0.00456 0.00455 0.00670 D57 -3.14105 -0.00001 0.00000 -0.00057 -0.00057 3.14157 D58 -3.13572 0.00015 0.00000 0.00670 0.00671 -3.12901 D59 0.00428 0.00004 0.00000 0.00158 0.00158 0.00586 D60 -0.00326 -0.00008 0.00000 -0.00370 -0.00370 -0.00696 D61 3.14102 -0.00011 0.00000 -0.00546 -0.00546 3.13556 D62 3.13993 0.00003 0.00000 0.00142 0.00142 3.14135 D63 0.00102 -0.00000 0.00000 -0.00034 -0.00034 0.00069 D64 0.00162 -0.00014 0.00000 -0.00670 -0.00670 -0.00508 D65 3.13829 -0.00004 0.00000 -0.00256 -0.00255 3.13575 D66 3.14054 -0.00011 0.00000 -0.00495 -0.00495 3.13559 D67 -0.00598 -0.00001 0.00000 -0.00080 -0.00080 -0.00677 Item Value Threshold Converged? Maximum Force 0.008271 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 1.077116 0.001800 NO RMS Displacement 0.300083 0.001200 NO Predicted change in Energy=-3.811378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202978 -0.146171 0.025294 2 6 0 0.185917 -0.217224 1.565809 3 6 0 1.445998 -0.013705 2.349658 4 6 0 2.732691 -0.035068 1.798553 5 6 0 3.848218 0.163389 2.604819 6 6 0 3.695289 0.404186 3.966398 7 6 0 2.418804 0.443730 4.523625 8 6 0 1.306696 0.233697 3.722307 9 1 0 0.311651 0.260988 4.146842 10 1 0 2.293740 0.636401 5.582184 11 1 0 4.565980 0.564582 4.590906 12 1 0 4.838166 0.133447 2.166511 13 1 0 2.882642 -0.219744 0.746789 14 8 0 -0.886560 -0.218528 2.139352 15 6 0 0.434969 -1.509429 -0.616874 16 6 0 1.371826 -1.664621 -1.639215 17 6 0 1.544572 -2.898224 -2.261192 18 6 0 0.774984 -3.988762 -1.869558 19 6 0 -0.173073 -3.838657 -0.859508 20 6 0 -0.344138 -2.606512 -0.239318 21 1 0 -1.086943 -2.495171 0.541722 22 1 0 -0.779069 -4.683361 -0.554462 23 1 0 0.907620 -4.949601 -2.352091 24 1 0 2.275644 -3.003794 -3.053729 25 1 0 1.966485 -0.815553 -1.958494 26 8 0 -1.060636 0.385559 -0.361549 27 1 0 -1.082373 0.407952 -1.326538 28 1 0 0.996482 0.542730 -0.282397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542247 0.000000 3 C 2.639188 1.497880 0.000000 4 C 3.091317 2.563866 1.399912 0.000000 5 C 4.476333 3.825815 2.422216 1.390630 0.000000 6 C 5.294472 4.297054 2.801391 2.412279 1.391139 7 C 5.049044 3.764481 2.425228 2.784563 2.409073 8 C 3.876906 2.471834 1.401706 2.409674 2.777239 9 H 4.143036 2.627970 2.142912 3.385786 3.859361 10 H 5.988550 4.615502 3.404486 3.867740 3.391879 11 H 6.354980 5.380278 3.884829 3.393783 2.149576 12 H 5.113508 4.703960 3.400294 2.144019 1.083055 13 H 2.776070 2.818355 2.162310 1.078331 2.128710 14 O 2.379405 1.216207 2.350959 3.639887 4.772907 15 C 1.524688 2.548710 3.472705 3.645210 4.982760 16 C 2.538205 3.711268 4.317653 4.040500 5.242706 17 C 3.821216 4.866173 5.439679 5.107917 6.193410 18 C 4.322402 5.135488 5.835505 5.737538 6.834119 19 C 3.815592 4.373306 5.248847 5.475038 6.647460 20 C 2.534291 3.041075 4.077994 4.498013 5.773848 21 H 2.729175 2.803206 3.980213 4.713951 5.973284 22 H 4.678315 5.037174 5.932160 6.282974 7.408362 23 H 5.405684 6.185967 6.838082 6.686655 7.704593 24 H 4.684265 5.785504 6.231014 5.706738 6.672571 25 H 2.737416 3.993636 4.412940 3.913007 5.032204 26 O 1.424466 2.373173 3.713929 4.385465 5.739822 27 H 1.945926 3.219484 4.481615 4.951482 6.310793 28 H 1.094946 2.156481 2.727526 2.771033 4.075821 6 7 8 9 10 6 C 0.000000 7 C 1.393370 0.000000 8 C 2.407078 1.386725 0.000000 9 H 3.391470 2.148360 1.082168 0.000000 10 H 2.151518 1.083194 2.143727 2.475847 0.000000 11 H 1.083439 2.151627 3.389230 4.288201 2.480093 12 H 2.149200 3.391987 3.860290 4.942400 4.288810 13 H 3.378693 3.862620 3.397488 4.289691 4.945789 14 O 4.971841 4.129015 2.742376 2.386558 4.764273 15 C 5.941211 5.845952 4.756773 5.083559 6.818206 16 C 6.411032 6.597113 5.688038 6.189539 7.635000 17 C 7.369829 7.613585 6.757794 7.250077 8.635588 18 C 7.866674 7.951221 7.027150 7.380523 8.900967 19 C 7.500354 7.350835 6.306094 6.488882 8.222330 20 C 6.562722 6.294716 5.146505 5.281195 7.166922 21 H 6.557775 6.064894 4.826215 4.748617 6.829496 22 H 8.145010 7.893061 6.842414 6.909306 8.683343 23 H 8.738274 8.868324 7.995259 8.351141 9.801912 24 H 7.931702 8.325996 7.571980 8.146428 9.371784 25 H 6.291333 6.618780 5.814443 6.416583 7.686162 26 O 6.430420 5.997900 4.722839 4.714263 6.829547 27 H 7.130304 6.817912 5.588279 5.650026 7.692904 28 H 5.035376 5.013048 4.028572 4.490716 6.007076 11 12 13 14 15 11 H 0.000000 12 H 2.477430 0.000000 13 H 4.269196 2.442218 0.000000 14 O 6.029392 5.735600 4.018222 0.000000 15 C 6.963314 5.462089 3.084472 3.318078 0.000000 16 C 7.347542 5.452716 3.172262 4.633471 1.395337 17 C 8.250526 6.296296 4.244130 5.697013 2.421519 18 C 8.765967 7.056338 5.049058 5.748631 2.798557 19 C 8.458969 7.074385 5.001411 4.754741 2.419481 20 C 7.582622 6.336534 4.132938 3.413907 1.397550 21 H 7.596941 6.682551 4.580089 2.788490 2.151801 22 H 9.087643 7.884076 5.918214 5.215642 3.398768 23 H 9.591403 7.855210 5.989600 6.765737 3.881901 24 H 8.741818 6.607549 4.750086 6.687700 3.399923 25 H 7.180305 5.114960 2.917685 5.028782 2.151035 26 O 7.497844 6.422657 4.140561 2.578707 2.427551 27 H 8.181966 6.879646 4.518189 3.527494 2.546036 28 H 6.040768 4.574189 2.279954 3.160732 2.153724 16 17 18 19 20 16 C 0.000000 17 C 1.392291 0.000000 18 C 2.410583 1.391012 0.000000 19 C 2.778684 2.408202 1.393393 0.000000 20 C 2.406533 2.782139 2.412619 1.389993 0.000000 21 H 3.389962 3.865702 3.392913 2.145591 1.083596 22 H 3.862102 3.391010 2.151053 1.083425 2.145177 23 H 3.393342 2.149911 1.083348 2.151720 3.394227 24 H 2.147352 1.083386 2.150442 3.392317 3.865488 25 H 1.084655 2.146429 3.390699 3.863242 3.391472 26 O 3.428198 4.602063 4.977778 4.345081 3.079090 27 H 3.227447 4.324952 4.803721 4.367908 3.288469 28 H 2.618059 4.007018 4.806512 4.571374 3.422987 21 22 23 24 25 21 H 0.000000 22 H 2.466695 0.000000 23 H 4.286801 2.479371 0.000000 24 H 4.949036 4.289354 2.479909 0.000000 25 H 4.289012 4.946647 4.285612 2.466479 0.000000 26 O 3.019138 5.080398 6.024966 5.465008 3.627171 27 H 3.452323 5.158445 5.806479 5.089153 3.345424 28 H 3.774741 5.526176 5.870028 4.679142 2.365404 26 27 28 26 O 0.000000 27 H 0.965494 0.000000 28 H 2.064631 2.330243 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 -0.591911 0.944899 -0.953997 2 6 0 0.596978 1.180298 -0.000238 3 6 0 1.751675 0.226504 0.024178 4 6 0 1.737680 -1.047692 -0.555462 5 6 0 2.858703 -1.867392 -0.482993 6 6 0 4.013700 -1.421195 0.151165 7 6 0 4.045088 -0.148669 0.717887 8 6 0 2.923421 0.664423 0.656648 9 1 0 2.938279 1.653509 1.095485 10 1 0 4.943664 0.205890 1.207947 11 1 0 4.887582 -2.059727 0.200626 12 1 0 2.829799 -2.854986 -0.926649 13 1 0 0.856952 -1.421009 -1.053205 14 8 0 0.690313 2.253545 0.564197 15 6 0 -1.703883 0.127444 -0.305954 16 6 0 -2.279409 -0.950943 -0.978871 17 6 0 -3.330887 -1.663130 -0.408206 18 6 0 -3.821697 -1.297778 0.841009 19 6 0 -3.262315 -0.212971 1.513192 20 6 0 -2.212419 0.496854 0.942274 21 1 0 -1.785511 1.342843 1.467852 22 1 0 -3.644487 0.079352 2.483915 23 1 0 -4.639798 -1.850433 1.287018 24 1 0 -3.768085 -2.498083 -0.942469 25 1 0 -1.910278 -1.233548 -1.958847 26 8 0 -1.065171 2.236314 -1.324640 27 1 0 -1.831901 2.110400 -1.897745 28 1 0 -0.225700 0.423011 -1.844182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9589732 0.3228294 0.2819158 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 998.1756048483 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= 1.24D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998621 0.051454 0.010449 0.000023 Ang= 6.02 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= 14586075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2194 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 2192 2184. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -691.366865834 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 0.002135456 -0.008287840 -0.001774417 2 6 -0.001809548 0.024000115 0.000748806 3 6 0.001093550 -0.005484046 0.000327643 4 6 -0.001232894 -0.001270711 0.000771583 5 6 0.000332551 0.000582585 -0.000478823 6 6 0.000192341 0.000080579 -0.000225693 7 6 -0.000406470 -0.000000128 -0.000297152 8 6 0.000161468 -0.000974668 0.001450595 9 1 0.000379726 -0.000188353 -0.000174324 10 1 -0.000079739 0.000126338 -0.000038140 11 1 0.000038246 -0.000097294 -0.000111579 12 1 -0.000047640 0.000038600 -0.000057813 13 1 -0.000422470 -0.000818074 -0.002846551 14 8 -0.001303101 -0.009531993 0.000215034 15 6 0.000836447 0.001394345 0.000459272 16 6 0.000807825 0.000893341 0.000785338 17 6 -0.000184419 -0.000242748 -0.000147782 18 6 -0.000054051 0.000094633 -0.000283855 19 6 -0.000106788 0.000163553 0.000059558 20 6 0.000438646 -0.000836205 0.000932913 21 1 0.000075437 -0.000106006 -0.000048851 22 1 -0.000048741 -0.000016099 0.000022592 23 1 0.000060670 -0.000056143 0.000043409 24 1 0.000032072 -0.000020915 0.000007068 25 1 0.000241810 0.000075552 0.000412481 26 8 -0.001688896 0.002201863 -0.000662759 27 1 0.000126713 -0.000123665 -0.000082835 28 1 0.000431800 -0.001596615 0.000994281 ------------------------------------------------------------------- Cartesian Forces: Max 0.024000115 RMS 0.003117488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009604678 RMS 0.001853606 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= 1.59D-03 DEPred=-3.81D-03 R=-4.18D-01 Trust test=-4.18D-01 RLast= 6.56D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00454 0.00751 0.01365 0.01438 Eigenvalues --- 0.01695 0.01990 0.02121 0.02140 0.02162 Eigenvalues --- 0.02168 0.02173 0.02182 0.02185 0.02185 Eigenvalues --- 0.02189 0.02195 0.02199 0.02203 0.02205 Eigenvalues --- 0.02209 0.02223 0.02473 0.06063 0.06255 Eigenvalues --- 0.08296 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.18199 0.19208 0.21998 Eigenvalues --- 0.21999 0.22000 0.22011 0.23460 0.23493 Eigenvalues --- 0.24535 0.24913 0.24961 0.27624 0.28679 Eigenvalues --- 0.30222 0.32973 0.34395 0.35470 0.35558 Eigenvalues --- 0.35580 0.35586 0.35588 0.35589 0.35614 Eigenvalues --- 0.35635 0.35746 0.35991 0.41830 0.42060 Eigenvalues --- 0.42386 0.42440 0.42473 0.45944 0.46243 Eigenvalues --- 0.46346 0.46602 0.46956 0.47024 0.47206 Eigenvalues --- 0.47672 0.54331 0.97079 RFO step: Lambda=-1.47767211D-03 EMin= 2.81345315D-03 Quartic linear search produced a step of -0.66534. Iteration 1 RMS(Cart)= 0.12650859 RMS(Int)= 0.00348052 Iteration 2 RMS(Cart)= 0.00961317 RMS(Int)= 0.00122116 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00122115 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91442 -0.00101 -0.00670 0.00946 0.00276 2.91718 R2 2.88124 -0.00182 -0.00333 0.00330 -0.00003 2.88122 R3 2.69185 0.00237 0.00034 0.00131 0.00165 2.69350 R4 2.06915 -0.00097 -0.00153 0.00149 -0.00003 2.06911 R5 2.83058 -0.00195 -0.00426 0.00481 0.00055 2.83113 R6 2.29830 0.00126 0.00006 0.00033 0.00039 2.29869 R7 2.64545 -0.00092 -0.00012 -0.00051 -0.00063 2.64482 R8 2.64884 0.00011 -0.00044 0.00078 0.00033 2.64917 R9 2.62791 -0.00045 -0.00030 0.00013 -0.00017 2.62774 R10 2.03775 0.00286 0.00337 -0.00273 0.00064 2.03839 R11 2.62887 0.00026 0.00013 -0.00002 0.00011 2.62898 R12 2.04668 -0.00002 -0.00008 0.00011 0.00003 2.04671 R13 2.63309 0.00107 0.00093 -0.00068 0.00025 2.63334 R14 2.04740 -0.00005 -0.00007 0.00007 -0.00000 2.04740 R15 2.62053 -0.00012 -0.00028 0.00039 0.00012 2.62065 R16 2.04694 -0.00001 -0.00003 0.00003 0.00001 2.04695 R17 2.04500 -0.00043 -0.00012 -0.00020 -0.00032 2.04468 R18 2.63681 -0.00034 -0.00083 0.00106 0.00023 2.63704 R19 2.64099 0.00051 0.00041 -0.00029 0.00011 2.64110 R20 2.63105 0.00029 0.00042 -0.00046 -0.00005 2.63100 R21 2.04970 0.00007 -0.00035 0.00061 0.00026 2.04996 R22 2.62863 0.00009 -0.00008 0.00020 0.00012 2.62875 R23 2.04730 0.00002 0.00003 -0.00003 -0.00000 2.04730 R24 2.63313 0.00025 0.00032 -0.00033 0.00000 2.63313 R25 2.04723 0.00004 0.00005 -0.00004 0.00001 2.04724 R26 2.62671 -0.00012 -0.00029 0.00039 0.00010 2.62680 R27 2.04738 0.00005 0.00004 -0.00002 0.00002 2.04740 R28 2.04770 -0.00010 0.00006 -0.00018 -0.00012 2.04758 R29 1.82452 0.00007 -0.00014 0.00026 0.00012 1.82464 A1 1.96189 -0.00227 -0.01878 0.02686 0.00827 1.97015 A2 1.85318 0.00147 0.01260 -0.01414 -0.00166 1.85153 A3 1.89410 -0.00046 -0.00091 -0.00457 -0.00519 1.88891 A4 1.93302 0.00252 0.01563 -0.01698 -0.00149 1.93154 A5 1.91126 -0.00096 -0.00936 0.00776 -0.00140 1.90987 A6 1.90889 -0.00025 0.00111 0.00023 0.00131 1.91020 A7 2.10267 -0.00960 -0.01736 0.03005 0.00432 2.10699 A8 2.07243 0.00457 0.01546 -0.00360 0.00350 2.07593 A9 2.08885 0.00635 0.01442 0.00119 0.00719 2.09604 A10 2.17138 -0.00784 -0.01243 0.00950 -0.00294 2.16844 A11 2.04074 0.00625 0.00968 -0.00712 0.00255 2.04329 A12 2.07094 0.00159 0.00278 -0.00233 0.00045 2.07139 A13 2.10235 -0.00007 -0.00068 0.00080 0.00022 2.10257 A14 2.11110 -0.00083 -0.00020 -0.00148 -0.00160 2.10950 A15 2.06962 0.00090 0.00088 0.00030 0.00127 2.07089 A16 2.09900 -0.00065 -0.00126 0.00100 -0.00025 2.09875 A17 2.08821 0.00025 0.00070 -0.00076 -0.00006 2.08814 A18 2.09597 0.00039 0.00056 -0.00024 0.00031 2.09628 A19 2.09098 0.00040 0.00130 -0.00136 -0.00004 2.09093 A20 2.09607 -0.00033 -0.00084 0.00072 -0.00013 2.09593 A21 2.09613 -0.00007 -0.00045 0.00064 0.00018 2.09631 A22 2.09359 0.00016 0.00022 0.00005 0.00029 2.09388 A23 2.09629 -0.00001 -0.00014 0.00016 0.00001 2.09630 A24 2.09330 -0.00015 -0.00008 -0.00021 -0.00030 2.09300 A25 2.10936 -0.00143 -0.00229 0.00158 -0.00070 2.10866 A26 2.07145 0.00067 0.00094 -0.00057 0.00036 2.07181 A27 2.10237 0.00076 0.00135 -0.00104 0.00030 2.10267 A28 2.10621 -0.00180 -0.00201 0.00091 -0.00101 2.10520 A29 2.09819 0.00139 0.00167 -0.00074 0.00101 2.09920 A30 2.07708 0.00045 0.00114 -0.00114 0.00006 2.07714 A31 2.10501 -0.00026 -0.00076 0.00080 0.00003 2.10504 A32 2.09060 -0.00009 0.00049 -0.00102 -0.00053 2.09008 A33 2.08755 0.00035 0.00028 0.00021 0.00049 2.08804 A34 2.09464 0.00001 0.00012 -0.00017 -0.00004 2.09460 A35 2.09078 0.00001 0.00002 -0.00001 0.00001 2.09078 A36 2.09775 -0.00002 -0.00013 0.00018 0.00004 2.09780 A37 2.08986 0.00010 0.00029 -0.00029 0.00002 2.08987 A38 2.09693 -0.00005 -0.00010 0.00009 -0.00001 2.09692 A39 2.09638 -0.00006 -0.00017 0.00018 0.00001 2.09638 A40 2.09747 0.00000 -0.00018 0.00030 0.00013 2.09760 A41 2.09517 0.00003 0.00011 -0.00012 -0.00002 2.09516 A42 2.09054 -0.00003 0.00007 -0.00018 -0.00011 2.09043 A43 2.10216 -0.00030 -0.00051 0.00037 -0.00015 2.10201 A44 2.09003 0.00024 0.00031 -0.00008 0.00023 2.09026 A45 2.09099 0.00006 0.00020 -0.00029 -0.00008 2.09091 A46 1.87555 -0.00030 0.00019 -0.00091 -0.00071 1.87483 D1 1.59661 -0.00631 -0.20935 0.04127 -0.16787 1.42875 D2 -1.75508 0.00161 -0.04912 0.19033 0.14084 -1.61424 D3 -2.57040 -0.00358 -0.19314 0.02689 -0.16591 -2.73631 D4 0.36109 0.00434 -0.03290 0.17594 0.14280 0.50389 D5 -0.51997 -0.00332 -0.18554 0.01739 -0.16784 -0.68781 D6 2.41152 0.00460 -0.02530 0.16644 0.14087 2.55239 D7 -2.31684 0.00202 0.07720 -0.08493 -0.00757 -2.32442 D8 0.88805 0.00149 0.05794 -0.06682 -0.00874 0.87931 D9 1.89652 -0.00005 0.06330 -0.07319 -0.00991 1.88661 D10 -1.18178 -0.00058 0.04404 -0.05508 -0.01107 -1.19285 D11 -0.21011 -0.00072 0.05815 -0.06771 -0.00968 -0.21979 D12 2.99478 -0.00125 0.03889 -0.04960 -0.01084 2.98393 D13 -3.10615 0.00021 0.00379 -0.00772 -0.00381 -3.10996 D14 -0.97154 -0.00016 -0.00173 0.00617 0.00434 -0.96720 D15 1.13649 0.00008 -0.00266 0.00519 0.00251 1.13901 D16 -0.24792 0.00377 0.00930 0.17547 0.18486 -0.06306 D17 2.87600 0.00411 0.01109 0.17844 0.18961 3.06561 D18 3.10574 -0.00398 -0.15242 0.02555 -0.12695 2.97879 D19 -0.05353 -0.00365 -0.15063 0.02852 -0.12220 -0.17573 D20 -3.14096 -0.00026 -0.01246 0.01477 0.00232 -3.13864 D21 -0.01568 0.00002 0.00857 -0.01288 -0.00429 -0.01997 D22 0.01859 -0.00065 -0.01433 0.01180 -0.00252 0.01607 D23 -3.13931 -0.00036 0.00670 -0.01586 -0.00913 3.13474 D24 -3.13321 0.00033 0.00067 0.00220 0.00289 -3.13032 D25 0.00517 0.00010 0.00603 -0.00914 -0.00310 0.00207 D26 -0.00824 0.00054 0.00221 0.00512 0.00733 -0.00091 D27 3.13014 0.00031 0.00757 -0.00622 0.00135 3.13149 D28 -0.01577 0.00038 0.01573 -0.01845 -0.00271 -0.01848 D29 3.12999 0.00027 0.01392 -0.01714 -0.00321 3.12678 D30 -3.14144 0.00012 -0.00481 0.00857 0.00379 -3.13766 D31 0.00432 0.00001 -0.00662 0.00988 0.00328 0.00760 D32 0.00225 0.00004 -0.00479 0.00802 0.00324 0.00549 D33 -3.13491 -0.00009 -0.00722 0.00967 0.00245 -3.13246 D34 3.13965 0.00015 -0.00297 0.00670 0.00375 -3.13979 D35 0.00249 0.00002 -0.00540 0.00835 0.00296 0.00545 D36 0.00809 -0.00015 -0.00730 0.00882 0.00152 0.00961 D37 -3.13555 -0.00006 -0.00604 0.00794 0.00191 -3.13364 D38 -3.13793 -0.00002 -0.00487 0.00717 0.00231 -3.13562 D39 0.00162 0.00007 -0.00361 0.00629 0.00269 0.00431 D40 -0.00502 -0.00014 0.00856 -0.01543 -0.00688 -0.01190 D41 3.13984 0.00009 0.00310 -0.00389 -0.00079 3.13906 D42 3.13861 -0.00024 0.00730 -0.01456 -0.00726 3.13135 D43 0.00029 0.00000 0.00184 -0.00302 -0.00117 -0.00088 D44 -3.09649 -0.00011 -0.00893 0.01059 0.00164 -3.09485 D45 0.03705 -0.00007 -0.00772 0.00904 0.00130 0.03835 D46 -0.01744 0.00044 0.01012 -0.00729 0.00282 -0.01461 D47 3.11610 0.00049 0.01132 -0.00884 0.00248 3.11859 D48 3.09650 0.00000 0.00821 -0.00964 -0.00146 3.09504 D49 -0.04432 0.00016 0.01097 -0.01146 -0.00052 -0.04484 D50 0.01715 -0.00044 -0.01067 0.00809 -0.00257 0.01459 D51 -3.12367 -0.00028 -0.00791 0.00627 -0.00162 -3.12529 D52 0.00561 -0.00017 -0.00333 0.00210 -0.00124 0.00438 D53 3.14135 -0.00007 -0.00190 0.00135 -0.00055 3.14079 D54 -3.12794 -0.00021 -0.00454 0.00366 -0.00089 -3.12883 D55 0.00779 -0.00012 -0.00311 0.00290 -0.00021 0.00758 D56 0.00670 -0.00013 -0.00303 0.00238 -0.00065 0.00605 D57 3.14157 0.00007 0.00038 0.00046 0.00084 -3.14078 D58 -3.12901 -0.00022 -0.00446 0.00314 -0.00133 -3.13034 D59 0.00586 -0.00002 -0.00105 0.00121 0.00016 0.00602 D60 -0.00696 0.00013 0.00246 -0.00157 0.00090 -0.00606 D61 3.13556 0.00015 0.00363 -0.00272 0.00091 3.13647 D62 3.14135 -0.00006 -0.00095 0.00035 -0.00059 3.14077 D63 0.00069 -0.00005 0.00022 -0.00080 -0.00058 0.00011 D64 -0.00508 0.00015 0.00446 -0.00374 0.00072 -0.00436 D65 3.13575 -0.00000 0.00170 -0.00191 -0.00022 3.13552 D66 3.13559 0.00014 0.00329 -0.00259 0.00071 3.13630 D67 -0.00677 -0.00002 0.00053 -0.00076 -0.00023 -0.00701 Item Value Threshold Converged? Maximum Force 0.009605 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.516171 0.001800 NO RMS Displacement 0.130148 0.001200 NO Predicted change in Energy=-1.381836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156165 -0.053847 -0.036361 2 6 0 0.130278 -0.025858 1.506875 3 6 0 1.403434 0.055417 2.292359 4 6 0 2.682134 0.038210 1.723635 5 6 0 3.813114 0.114699 2.529014 6 6 0 3.684009 0.231420 3.909282 7 6 0 2.415836 0.265074 4.485869 8 6 0 1.287827 0.170769 3.684696 9 1 0 0.299280 0.193665 4.123985 10 1 0 2.309424 0.363256 5.559348 11 1 0 4.566887 0.299347 4.533581 12 1 0 4.796380 0.086376 2.075774 13 1 0 2.812139 -0.055523 0.656940 14 8 0 -0.931882 -0.175256 2.080596 15 6 0 0.437026 -1.442606 -0.599475 16 6 0 1.378169 -1.621126 -1.614210 17 6 0 1.594710 -2.880592 -2.166715 18 6 0 0.866122 -3.974690 -1.711521 19 6 0 -0.084378 -3.802770 -0.707258 20 6 0 -0.299506 -2.544725 -0.156564 21 1 0 -1.044165 -2.417053 0.620109 22 1 0 -0.657973 -4.650641 -0.352381 23 1 0 1.033408 -4.955811 -2.139384 24 1 0 2.328147 -3.003971 -2.954479 25 1 0 1.941254 -0.769990 -1.982018 26 8 0 -1.122022 0.412284 -0.461282 27 1 0 -1.137149 0.375270 -1.426013 28 1 0 0.929896 0.641212 -0.378558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543707 0.000000 3 C 2.643966 1.498171 0.000000 4 C 3.080030 2.561847 1.399578 0.000000 5 C 4.470216 3.824631 2.421998 1.390540 0.000000 6 C 5.300487 4.297297 2.801150 2.412081 1.391198 7 C 5.065411 3.766009 2.424954 2.784299 2.409207 8 C 3.895815 2.474164 1.401882 2.409860 2.777736 9 H 4.170159 2.631734 2.143157 3.385830 3.859689 10 H 6.010196 4.617643 3.404232 3.867462 3.392018 11 H 6.361099 5.380540 3.884586 3.393564 2.149548 12 H 5.100233 4.701995 3.399993 2.143912 1.083071 13 H 2.744971 2.813476 2.161331 1.078668 2.129692 14 O 2.383295 1.216413 2.356216 3.637871 4.774949 15 C 1.524675 2.556948 3.397164 3.553895 4.859075 16 C 2.537571 3.720656 4.251202 3.949041 5.109633 17 C 3.820773 4.877430 5.342291 4.983645 5.995244 18 C 4.322407 5.147117 5.706270 5.585836 6.587108 19 C 3.816069 4.383323 5.108512 5.321273 6.403940 20 C 2.535065 3.049005 3.957015 4.369997 5.585562 21 H 2.730657 2.807754 3.860087 4.596889 5.800590 22 H 4.679017 5.046463 5.778497 6.119761 7.141534 23 H 5.405692 6.198006 6.699975 6.525447 7.431741 24 H 4.683605 5.796850 6.143636 5.591505 6.480735 25 H 2.735870 4.000717 4.386439 3.864448 4.963461 26 O 1.425341 2.373576 3.753374 4.402885 5.778061 27 H 1.946262 3.220109 4.514771 4.961937 6.341548 28 H 1.094928 2.153887 2.775102 2.802350 4.128454 6 7 8 9 10 6 C 0.000000 7 C 1.393503 0.000000 8 C 2.407448 1.386787 0.000000 9 H 3.391742 2.148457 1.082000 0.000000 10 H 2.151647 1.083199 2.143602 2.475824 0.000000 11 H 1.083437 2.151853 3.389598 4.288520 2.480408 12 H 2.149455 3.392268 3.860790 4.942732 4.289161 13 H 3.379382 3.862711 3.397358 4.289168 4.945877 14 O 4.981559 4.145654 2.760431 2.413981 4.785162 15 C 5.802944 5.717743 4.656282 5.000744 6.685665 16 C 6.265603 6.468807 5.594413 6.114275 7.500996 17 C 7.139154 7.404481 6.606360 7.120541 8.409840 18 C 7.564739 7.667128 6.817758 7.193722 8.588738 19 C 7.196379 7.054573 6.079574 6.281688 7.896607 20 C 6.332967 6.067968 4.964757 5.116682 6.923475 21 H 6.339456 5.840335 4.639688 4.571416 6.585799 22 H 7.800583 7.551240 6.582562 6.664945 8.300189 23 H 8.397584 8.547674 7.763148 8.141612 9.444107 24 H 7.708264 8.127308 7.432354 8.027817 9.155535 25 H 6.224744 6.567355 5.781318 6.395936 7.634919 26 O 6.498651 6.083782 4.801544 4.805472 6.930022 27 H 7.192331 6.898275 5.660536 5.735747 7.789369 28 H 5.112596 5.100211 4.106028 4.568465 6.102383 11 12 13 14 15 11 H 0.000000 12 H 2.477668 0.000000 13 H 4.270060 2.443449 0.000000 14 O 6.039772 5.734237 4.007347 0.000000 15 C 6.814574 5.338419 3.023862 3.265405 0.000000 16 C 7.186895 5.311847 3.108939 4.591130 1.395459 17 C 7.989981 6.087060 4.175664 5.634019 2.421626 18 C 8.424034 6.803146 4.975586 5.661154 2.798609 19 C 8.119607 6.833193 4.928762 4.652876 2.419473 20 C 7.332665 6.154192 4.066970 3.319514 1.397610 21 H 7.360570 6.519056 4.522086 2.677926 2.151943 22 H 8.699089 7.621367 5.845982 5.101321 3.398759 23 H 9.199490 7.573055 5.915753 6.672654 3.881958 24 H 8.484981 6.398896 4.687211 6.631848 3.400036 25 H 7.105664 5.034957 2.869321 5.011333 2.150939 26 O 7.571333 6.447508 4.116659 2.615817 2.427004 27 H 8.249760 6.895850 4.485661 3.555492 2.542807 28 H 6.121575 4.613165 2.258436 3.190655 2.152679 16 17 18 19 20 16 C 0.000000 17 C 1.392266 0.000000 18 C 2.410586 1.391076 0.000000 19 C 2.778700 2.408269 1.393395 0.000000 20 C 2.406732 2.782367 2.412753 1.390043 0.000000 21 H 3.390189 3.865866 3.392923 2.145531 1.083530 22 H 3.862130 3.391086 2.151054 1.083437 2.145163 23 H 3.393345 2.149964 1.083352 2.151728 3.394344 24 H 2.147333 1.083386 2.150525 3.392397 3.865721 25 H 1.084795 2.146822 3.391044 3.863411 3.391603 26 O 3.422712 4.596974 4.976078 4.347860 3.084362 27 H 3.216806 4.314201 4.797578 4.368175 3.292342 28 H 2.616479 4.005320 4.804936 4.570095 3.422120 21 22 23 24 25 21 H 0.000000 22 H 2.466535 0.000000 23 H 4.286770 2.479370 0.000000 24 H 4.949206 4.289446 2.480002 0.000000 25 H 4.289127 4.946832 4.286029 2.466990 0.000000 26 O 3.029953 5.085313 6.023151 5.458068 3.618573 27 H 3.462994 5.161596 5.800055 5.075801 3.331265 28 H 3.774552 5.525009 5.868381 4.677376 2.363350 26 27 28 26 O 0.000000 27 H 0.965560 0.000000 28 H 2.066306 2.332501 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 -0.628201 1.073460 -0.954261 2 6 0 0.617498 1.295728 -0.070032 3 6 0 1.724381 0.286571 -0.039538 4 6 0 1.696342 -0.934017 -0.723787 5 6 0 2.768235 -1.815591 -0.637337 6 6 0 3.890688 -1.482597 0.114092 7 6 0 3.936647 -0.263411 0.787384 8 6 0 2.860493 0.608361 0.716090 9 1 0 2.886525 1.556057 1.237550 10 1 0 4.811159 0.004122 1.367880 11 1 0 4.727892 -2.167785 0.172761 12 1 0 2.726541 -2.762584 -1.161272 13 1 0 0.837522 -1.219928 -1.310480 14 8 0 0.642692 2.251579 0.681882 15 6 0 -1.659887 0.157286 -0.305508 16 6 0 -2.240512 -0.884601 -1.029836 17 6 0 -3.222839 -1.686391 -0.454881 18 6 0 -3.637954 -1.449228 0.851460 19 6 0 -3.072159 -0.403074 1.577398 20 6 0 -2.091496 0.396621 1.002065 21 1 0 -1.659767 1.211981 1.570253 22 1 0 -3.395216 -0.210996 2.593555 23 1 0 -4.401623 -2.072262 1.301227 24 1 0 -3.665241 -2.491209 -1.029574 25 1 0 -1.929864 -1.067439 -2.052992 26 8 0 -1.180803 2.365982 -1.190090 27 1 0 -1.979736 2.246669 -1.719028 28 1 0 -0.300722 0.638182 -1.904081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9065768 0.3394735 0.2935605 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 1002.2109466115 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= 1.18D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999778 0.019973 0.005099 -0.004263 Ang= 2.41 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999431 -0.032943 -0.005868 -0.004242 Ang= -3.87 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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 1795 531. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1792 1791. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.368673285 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 0.002330447 0.003984716 0.000064363 2 6 0.001731813 -0.015214183 -0.000123006 3 6 -0.001170736 0.004525825 -0.000273987 4 6 -0.001196927 -0.000741860 0.000031648 5 6 0.000354624 -0.000055959 -0.000298962 6 6 0.000107616 0.000221942 -0.000353403 7 6 -0.000573205 -0.000548257 -0.000056809 8 6 0.000280550 0.000381057 0.000857607 9 1 0.000141974 -0.000112882 -0.000106973 10 1 -0.000036568 -0.000091715 -0.000010291 11 1 0.000001965 0.000005430 -0.000099997 12 1 -0.000059303 0.000030817 -0.000031350 13 1 -0.000226561 0.000212556 -0.002449438 14 8 -0.001540319 0.005075902 0.000036352 15 6 0.000511781 0.000507509 0.003150488 16 6 0.000678178 0.001582428 0.000781288 17 6 -0.000347909 -0.000263057 -0.000138480 18 6 0.000038361 0.000121109 -0.000209653 19 6 -0.000124129 0.000241104 -0.000070286 20 6 0.000208966 -0.000806755 0.000636480 21 1 0.000320461 0.000053175 -0.000018079 22 1 -0.000035847 -0.000004931 0.000013443 23 1 0.000076375 -0.000037930 0.000029151 24 1 0.000015037 0.000023798 0.000022643 25 1 0.000223608 -0.000047911 0.000467589 26 8 -0.001910547 0.002116538 -0.001167253 27 1 -0.000211363 0.000072255 0.000134528 28 1 0.000411659 -0.001230721 -0.000817612 ------------------------------------------------------------------- Cartesian Forces: Max 0.015214183 RMS 0.002023022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009113194 RMS 0.001577639 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= -2.15D-04 DEPred=-1.38D-03 R= 1.56D-01 Trust test= 1.56D-01 RLast= 5.59D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00568 0.00732 0.01365 0.01495 Eigenvalues --- 0.01700 0.02067 0.02122 0.02156 0.02164 Eigenvalues --- 0.02171 0.02176 0.02184 0.02185 0.02188 Eigenvalues --- 0.02195 0.02196 0.02199 0.02205 0.02208 Eigenvalues --- 0.02209 0.02223 0.03301 0.06017 0.06229 Eigenvalues --- 0.08396 0.15974 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.18522 0.19633 0.21998 Eigenvalues --- 0.22000 0.22000 0.22012 0.23463 0.23515 Eigenvalues --- 0.24774 0.24938 0.25005 0.28547 0.29905 Eigenvalues --- 0.32078 0.34337 0.34630 0.35469 0.35560 Eigenvalues --- 0.35580 0.35586 0.35588 0.35589 0.35614 Eigenvalues --- 0.35635 0.35745 0.37132 0.41969 0.42350 Eigenvalues --- 0.42398 0.42443 0.42723 0.45939 0.46256 Eigenvalues --- 0.46374 0.46605 0.46960 0.47026 0.47209 Eigenvalues --- 0.47694 0.54331 0.97070 RFO step: Lambda=-8.15175538D-04 EMin= 3.61522021D-03 Quartic linear search produced a step of -0.50584. Iteration 1 RMS(Cart)= 0.08384917 RMS(Int)= 0.00155366 Iteration 2 RMS(Cart)= 0.00357751 RMS(Int)= 0.00025842 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00025841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91718 -0.00293 -0.00649 0.00003 -0.00646 2.91072 R2 2.88122 -0.00267 -0.00252 -0.00149 -0.00401 2.87721 R3 2.69350 0.00292 -0.00058 0.00232 0.00174 2.69525 R4 2.06911 -0.00023 -0.00114 0.00010 -0.00104 2.06807 R5 2.83113 -0.00330 -0.00351 -0.00135 -0.00486 2.82627 R6 2.29869 0.00074 -0.00015 0.00034 0.00019 2.29888 R7 2.64482 -0.00061 0.00023 -0.00058 -0.00036 2.64446 R8 2.64917 -0.00005 -0.00050 0.00019 -0.00031 2.64886 R9 2.62774 -0.00034 -0.00014 -0.00020 -0.00034 2.62740 R10 2.03839 0.00237 0.00224 0.00123 0.00347 2.04186 R11 2.62898 0.00030 0.00004 0.00018 0.00022 2.62920 R12 2.04671 -0.00005 -0.00008 -0.00000 -0.00008 2.04663 R13 2.63334 0.00096 0.00058 0.00044 0.00102 2.63436 R14 2.04740 -0.00006 -0.00005 -0.00003 -0.00008 2.04732 R15 2.62065 -0.00036 -0.00027 -0.00007 -0.00033 2.62031 R16 2.04695 -0.00001 -0.00002 0.00000 -0.00002 2.04692 R17 2.04468 -0.00017 0.00007 -0.00023 -0.00016 2.04452 R18 2.63704 -0.00065 -0.00074 -0.00008 -0.00083 2.63620 R19 2.64110 0.00019 0.00025 0.00008 0.00032 2.64142 R20 2.63100 0.00017 0.00034 -0.00001 0.00033 2.63133 R21 2.04996 -0.00008 -0.00040 0.00013 -0.00027 2.04969 R22 2.62875 0.00001 -0.00012 0.00007 -0.00004 2.62871 R23 2.04730 -0.00001 0.00002 -0.00001 0.00001 2.04731 R24 2.63313 0.00025 0.00025 0.00008 0.00033 2.63346 R25 2.04724 0.00004 0.00003 0.00002 0.00005 2.04729 R26 2.62680 -0.00016 -0.00027 0.00002 -0.00025 2.62655 R27 2.04740 0.00003 0.00002 0.00002 0.00004 2.04744 R28 2.04758 -0.00023 0.00011 -0.00022 -0.00011 2.04747 R29 1.82464 -0.00013 -0.00017 0.00002 -0.00014 1.82450 A1 1.97015 -0.00542 -0.01846 0.00029 -0.01815 1.95200 A2 1.85153 0.00184 0.01042 0.00098 0.01135 1.86288 A3 1.88891 0.00172 0.00193 -0.00181 0.00020 1.88910 A4 1.93154 0.00362 0.01263 0.00252 0.01510 1.94663 A5 1.90987 -0.00065 -0.00641 -0.00336 -0.00974 1.90013 A6 1.91020 -0.00103 0.00019 0.00151 0.00172 1.91192 A7 2.10699 -0.00911 -0.01538 -0.00251 -0.01967 2.08732 A8 2.07593 0.00417 0.00998 0.00397 0.01218 2.08811 A9 2.09604 0.00520 0.00733 0.00595 0.01151 2.10754 A10 2.16844 -0.00632 -0.00797 -0.00497 -0.01294 2.15550 A11 2.04329 0.00470 0.00607 0.00381 0.00987 2.05317 A12 2.07139 0.00162 0.00189 0.00122 0.00310 2.07449 A13 2.10257 -0.00040 -0.00062 -0.00026 -0.00082 2.10175 A14 2.10950 -0.00031 0.00066 -0.00120 -0.00046 2.10904 A15 2.07089 0.00072 0.00003 0.00137 0.00148 2.07237 A16 2.09875 -0.00052 -0.00083 -0.00041 -0.00124 2.09752 A17 2.08814 0.00022 0.00057 0.00004 0.00061 2.08875 A18 2.09628 0.00031 0.00027 0.00037 0.00063 2.09691 A19 2.09093 0.00050 0.00101 0.00035 0.00138 2.09231 A20 2.09593 -0.00032 -0.00058 -0.00031 -0.00090 2.09504 A21 2.09631 -0.00018 -0.00043 -0.00004 -0.00048 2.09584 A22 2.09388 -0.00002 0.00002 0.00015 0.00019 2.09407 A23 2.09630 0.00006 -0.00011 0.00007 -0.00004 2.09625 A24 2.09300 -0.00004 0.00009 -0.00022 -0.00014 2.09286 A25 2.10866 -0.00116 -0.00139 -0.00110 -0.00247 2.10620 A26 2.07181 0.00053 0.00053 0.00051 0.00105 2.07286 A27 2.10267 0.00064 0.00087 0.00058 0.00145 2.10413 A28 2.10520 -0.00265 -0.00102 -0.00253 -0.00352 2.10169 A29 2.09920 0.00196 0.00076 0.00205 0.00284 2.10204 A30 2.07714 0.00070 0.00084 0.00053 0.00138 2.07852 A31 2.10504 -0.00037 -0.00059 -0.00025 -0.00086 2.10418 A32 2.09008 0.00002 0.00064 -0.00036 0.00029 2.09036 A33 2.08804 0.00035 -0.00004 0.00061 0.00058 2.08861 A34 2.09460 0.00002 0.00011 -0.00001 0.00010 2.09470 A35 2.09078 -0.00003 0.00001 -0.00005 -0.00004 2.09074 A36 2.09780 0.00002 -0.00012 0.00007 -0.00006 2.09774 A37 2.08987 0.00009 0.00021 0.00010 0.00031 2.09018 A38 2.09692 -0.00007 -0.00007 -0.00008 -0.00016 2.09676 A39 2.09638 -0.00003 -0.00014 -0.00000 -0.00014 2.09624 A40 2.09760 -0.00004 -0.00020 0.00009 -0.00011 2.09748 A41 2.09516 0.00004 0.00009 0.00001 0.00010 2.09526 A42 2.09043 -0.00001 0.00011 -0.00010 0.00001 2.09044 A43 2.10201 -0.00041 -0.00031 -0.00040 -0.00072 2.10129 A44 2.09026 0.00008 0.00012 0.00007 0.00019 2.09046 A45 2.09091 0.00033 0.00019 0.00033 0.00052 2.09143 A46 1.87483 0.00039 0.00051 0.00023 0.00074 1.87557 D1 1.42875 -0.00053 -0.07425 0.06395 -0.01034 1.41840 D2 -1.61424 -0.00389 -0.10859 -0.02247 -0.13105 -1.74529 D3 -2.73631 0.00196 -0.06292 0.06790 0.00499 -2.73132 D4 0.50389 -0.00140 -0.09725 -0.01852 -0.11572 0.38817 D5 -0.68781 0.00257 -0.05616 0.06926 0.01306 -0.67475 D6 2.55239 -0.00079 -0.09050 -0.01716 -0.10765 2.44474 D7 -2.32442 0.00143 0.06252 -0.00759 0.05498 -2.26943 D8 0.87931 0.00108 0.04847 -0.00862 0.03990 0.91921 D9 1.88661 0.00019 0.05314 -0.01076 0.04236 1.92897 D10 -1.19285 -0.00017 0.03908 -0.01179 0.02728 -1.16557 D11 -0.21979 -0.00041 0.04911 -0.01205 0.03703 -0.18276 D12 2.98393 -0.00076 0.03505 -0.01307 0.02195 3.00588 D13 -3.10996 0.00194 0.00481 -0.00062 0.00421 -3.10574 D14 -0.96720 -0.00137 -0.00352 0.00183 -0.00171 -0.96891 D15 1.13901 -0.00055 -0.00329 0.00022 -0.00308 1.13593 D16 -0.06306 -0.00146 -0.08643 -0.00925 -0.09570 -0.15876 D17 3.06561 -0.00116 -0.08748 -0.00399 -0.09149 2.97411 D18 2.97879 0.00186 -0.05167 0.07804 0.02640 3.00519 D19 -0.17573 0.00217 -0.05271 0.08330 0.03060 -0.14513 D20 -3.13864 0.00023 -0.01065 0.00615 -0.00452 3.14002 D21 -0.01997 0.00047 0.00868 0.00161 0.01026 -0.00971 D22 0.01607 -0.00010 -0.00962 0.00080 -0.00882 0.00725 D23 3.13474 0.00014 0.00971 -0.00374 0.00596 3.14071 D24 -3.13032 -0.00031 -0.00095 -0.00317 -0.00416 -3.13448 D25 0.00207 -0.00008 0.00615 -0.00412 0.00200 0.00407 D26 -0.00091 -0.00009 -0.00203 0.00174 -0.00029 -0.00119 D27 3.13149 0.00015 0.00508 0.00078 0.00587 3.13736 D28 -0.01848 0.00016 0.01333 -0.00278 0.01055 -0.00793 D29 3.12678 0.00013 0.01221 -0.00286 0.00936 3.13614 D30 -3.13766 -0.00006 -0.00557 0.00170 -0.00390 -3.14156 D31 0.00760 -0.00009 -0.00669 0.00162 -0.00509 0.00251 D32 0.00549 -0.00001 -0.00528 0.00225 -0.00303 0.00246 D33 -3.13246 -0.00007 -0.00673 0.00174 -0.00499 -3.13745 D34 -3.13979 0.00002 -0.00416 0.00232 -0.00184 3.14156 D35 0.00545 -0.00004 -0.00560 0.00181 -0.00379 0.00165 D36 0.00961 -0.00018 -0.00632 0.00028 -0.00603 0.00358 D37 -3.13364 -0.00009 -0.00556 0.00097 -0.00458 -3.13823 D38 -3.13562 -0.00011 -0.00487 0.00079 -0.00408 -3.13970 D39 0.00431 -0.00002 -0.00411 0.00148 -0.00263 0.00168 D40 -0.01190 0.00023 0.00999 -0.00228 0.00770 -0.00420 D41 3.13906 -0.00001 0.00276 -0.00131 0.00143 3.14049 D42 3.13135 0.00014 0.00922 -0.00297 0.00625 3.13761 D43 -0.00088 -0.00010 0.00199 -0.00200 -0.00001 -0.00089 D44 -3.09485 0.00001 -0.00762 0.00269 -0.00491 -3.09976 D45 0.03835 0.00007 -0.00653 0.00269 -0.00383 0.03452 D46 -0.01461 0.00041 0.00626 0.00376 0.01002 -0.00459 D47 3.11859 0.00047 0.00735 0.00376 0.01111 3.12969 D48 3.09504 -0.00017 0.00698 -0.00268 0.00431 3.09936 D49 -0.04484 -0.00004 0.00860 -0.00167 0.00695 -0.03789 D50 0.01459 -0.00040 -0.00681 -0.00358 -0.01040 0.00419 D51 -3.12529 -0.00027 -0.00519 -0.00257 -0.00776 -3.13306 D52 0.00438 -0.00017 -0.00191 -0.00164 -0.00355 0.00083 D53 3.14079 -0.00006 -0.00117 -0.00060 -0.00177 3.13902 D54 -3.12883 -0.00023 -0.00300 -0.00163 -0.00463 -3.13345 D55 0.00758 -0.00012 -0.00226 -0.00059 -0.00285 0.00474 D56 0.00605 -0.00009 -0.00198 -0.00072 -0.00269 0.00336 D57 -3.14078 0.00008 -0.00014 0.00101 0.00088 -3.13990 D58 -3.13034 -0.00020 -0.00272 -0.00176 -0.00448 -3.13481 D59 0.00602 -0.00003 -0.00088 -0.00003 -0.00091 0.00511 D60 -0.00606 0.00010 0.00142 0.00089 0.00231 -0.00375 D61 3.13647 0.00013 0.00230 0.00117 0.00348 3.13994 D62 3.14077 -0.00007 -0.00042 -0.00084 -0.00126 3.13950 D63 0.00011 -0.00004 0.00046 -0.00056 -0.00009 0.00002 D64 -0.00436 0.00015 0.00303 0.00128 0.00431 -0.00005 D65 3.13552 0.00003 0.00140 0.00027 0.00168 3.13720 D66 3.13630 0.00012 0.00215 0.00100 0.00315 3.13945 D67 -0.00701 -0.00000 0.00052 -0.00001 0.00051 -0.00649 Item Value Threshold Converged? Maximum Force 0.009113 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.331937 0.001800 NO RMS Displacement 0.085880 0.001200 NO Predicted change in Energy=-8.599495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108013 -0.051288 -0.006801 2 6 0 0.081565 -0.058910 1.533242 3 6 0 1.366414 0.022009 2.294445 4 6 0 2.626940 -0.078323 1.695036 5 6 0 3.781469 0.007758 2.464936 6 6 0 3.692518 0.204233 3.839434 7 6 0 2.442042 0.312054 4.446101 8 6 0 1.289944 0.219157 3.680121 9 1 0 0.314682 0.300487 4.141410 10 1 0 2.368583 0.468172 5.515457 11 1 0 4.593715 0.274814 4.436600 12 1 0 4.750751 -0.076568 1.989191 13 1 0 2.723110 -0.231177 0.629730 14 8 0 -0.984966 -0.107314 2.116401 15 6 0 0.422740 -1.428441 -0.574754 16 6 0 1.418262 -1.583906 -1.539555 17 6 0 1.674781 -2.833770 -2.097160 18 6 0 0.935123 -3.940731 -1.693958 19 6 0 -0.064432 -3.792504 -0.734299 20 6 0 -0.319355 -2.544542 -0.178010 21 1 0 -1.100564 -2.434933 0.564696 22 1 0 -0.644428 -4.651220 -0.417926 23 1 0 1.134158 -4.914364 -2.125391 24 1 0 2.449250 -2.939831 -2.847284 25 1 0 1.993269 -0.723192 -1.863607 26 8 0 -1.170070 0.412913 -0.437204 27 1 0 -1.176363 0.390830 -1.402416 28 1 0 0.881408 0.651122 -0.332594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540289 0.000000 3 C 2.623867 1.495599 0.000000 4 C 3.040061 2.550586 1.399387 0.000000 5 C 4.428008 3.815991 2.421107 1.390358 0.000000 6 C 5.263790 4.292638 2.798384 2.411169 1.391315 7 C 5.040640 3.767521 2.422958 2.784770 2.410741 8 C 3.881172 2.479232 1.401717 2.411766 2.780119 9 H 4.168227 2.643114 2.143588 3.387445 3.861977 10 H 5.989604 4.622370 3.402693 3.867949 3.393215 11 H 6.322316 5.375906 3.881779 3.392505 2.149075 12 H 5.053676 4.691428 3.399505 2.144086 1.083029 13 H 2.697455 2.797100 2.162406 1.080504 2.131946 14 O 2.388666 1.216514 2.361655 3.636517 4.780546 15 C 1.522555 2.536860 3.350616 3.439950 4.752204 16 C 2.532787 3.681638 4.157068 3.766996 4.914682 17 C 3.816618 4.839215 5.247548 4.783288 5.772793 18 C 4.319535 5.119758 5.638855 5.409780 6.402239 19 C 3.815192 4.370673 5.076526 5.190403 6.282360 20 C 2.535404 3.044255 3.942339 4.274481 5.506012 21 H 2.732952 2.825066 3.887747 4.552534 5.780303 22 H 4.679163 5.042165 5.765371 6.006483 7.043119 23 H 5.402861 6.170007 6.629983 6.341242 7.232333 24 H 4.679040 5.752795 6.031783 5.371449 6.219548 25 H 2.730087 3.954044 4.270558 3.671693 4.740067 26 O 1.426263 2.381568 3.748128 4.382356 5.753635 27 H 1.947519 3.225327 4.502058 4.927415 6.299465 28 H 1.094378 2.150637 2.744513 2.773131 4.080496 6 7 8 9 10 6 C 0.000000 7 C 1.394044 0.000000 8 C 2.407896 1.386610 0.000000 9 H 3.392673 2.149100 1.081914 0.000000 10 H 2.152097 1.083186 2.143346 2.476819 0.000000 11 H 1.083396 2.152016 3.389729 4.289280 2.480430 12 H 2.149908 3.393755 3.863144 4.944990 4.290224 13 H 3.381054 3.865072 3.400242 4.291280 4.948243 14 O 4.994473 4.165064 2.779752 2.440502 4.809476 15 C 5.730804 5.684706 4.644413 5.024248 6.668891 16 C 6.107635 6.361672 5.523814 6.086230 7.408599 17 C 6.967343 7.300628 6.545642 7.112890 8.326832 18 C 7.443278 7.619535 6.805240 7.240470 8.571401 19 C 7.141961 7.068688 6.116768 6.377213 7.945588 20 C 6.307990 6.096545 5.011292 5.210911 6.979758 21 H 6.376734 5.929696 4.739682 4.719993 6.706194 22 H 7.778793 7.603890 6.652544 6.799032 8.395918 23 H 8.265856 8.497677 7.751211 8.193840 9.427516 24 H 7.492866 7.985504 7.343719 7.993616 9.030860 25 H 6.022643 6.409800 5.667063 6.318687 7.484036 26 O 6.479038 6.074883 4.800164 4.814648 6.925265 27 H 7.156661 6.877806 5.651930 5.741549 7.773647 28 H 5.050531 5.038499 4.056523 4.523366 6.036958 11 12 13 14 15 11 H 0.000000 12 H 2.477487 0.000000 13 H 4.271703 2.446092 0.000000 14 O 6.054010 5.737210 3.996918 0.000000 15 C 6.738826 5.208939 2.859357 3.311997 0.000000 16 C 7.018032 5.082283 2.870244 4.617558 1.395018 17 C 7.802147 5.810509 3.912597 5.679957 2.420801 18 C 8.290951 6.561734 4.728342 5.735910 2.797635 19 C 8.060993 6.664200 4.723771 4.749157 2.419005 20 C 7.306275 6.040996 3.906494 3.412834 1.397782 21 H 7.399945 6.467531 4.413757 2.799814 2.152168 22 H 8.675850 7.471921 5.654615 5.214006 3.398492 23 H 9.052946 7.308474 5.661069 6.752126 3.881012 24 H 8.245462 6.073439 4.416043 6.667470 3.399329 25 H 6.888464 4.781828 2.644140 5.008957 2.150600 26 O 7.549455 6.417407 4.087793 2.612622 2.438554 27 H 8.209834 6.844862 4.440991 3.559052 2.559668 28 H 6.055415 4.570780 2.257518 3.171144 2.143269 16 17 18 19 20 16 C 0.000000 17 C 1.392439 0.000000 18 C 2.410786 1.391053 0.000000 19 C 2.779339 2.408614 1.393567 0.000000 20 C 2.407477 2.782691 2.412708 1.389911 0.000000 21 H 3.390665 3.866147 3.393077 2.145684 1.083473 22 H 3.862792 3.391412 2.151287 1.083457 2.145069 23 H 3.393504 2.149870 1.083379 2.151819 3.394267 24 H 2.147469 1.083392 2.150475 3.392692 3.866065 25 H 1.084652 2.147212 3.391314 3.863954 3.392165 26 O 3.449917 4.624887 4.996548 4.358467 3.088274 27 H 3.263505 4.360015 4.827607 4.379846 3.293940 28 H 2.596212 3.985926 4.789710 4.560898 3.417309 21 22 23 24 25 21 H 0.000000 22 H 2.466888 0.000000 23 H 4.286972 2.479526 0.000000 24 H 4.949517 4.289695 2.479794 0.000000 25 H 4.289349 4.947407 4.286318 2.467595 0.000000 26 O 3.019745 5.091376 6.044776 5.490797 3.651312 27 H 3.443865 5.164730 5.831490 5.130888 3.391211 28 H 3.775855 5.518178 5.852575 4.655828 2.338584 26 27 28 26 O 0.000000 27 H 0.965485 0.000000 28 H 2.067910 2.333815 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 -0.614919 1.118404 -0.927272 2 6 0 0.612362 1.318250 -0.018244 3 6 0 1.697999 0.289628 -0.006283 4 6 0 1.591544 -0.953154 -0.640667 5 6 0 2.642754 -1.861724 -0.590137 6 6 0 3.815253 -1.537888 0.085240 7 6 0 3.934595 -0.300069 0.715258 8 6 0 2.884036 0.603864 0.671496 9 1 0 2.966218 1.566693 1.158060 10 1 0 4.846953 -0.042917 1.239440 11 1 0 4.634396 -2.246090 0.119895 12 1 0 2.545454 -2.822157 -1.081110 13 1 0 0.691699 -1.228800 -1.171503 14 8 0 0.698586 2.321646 0.664155 15 6 0 -1.637976 0.181445 -0.299868 16 6 0 -2.154884 -0.889888 -1.028653 17 6 0 -3.127135 -1.719049 -0.475385 18 6 0 -3.592044 -1.482126 0.814094 19 6 0 -3.084167 -0.410871 1.546556 20 6 0 -2.113366 0.415894 0.993512 21 1 0 -1.725370 1.249621 1.566462 22 1 0 -3.444018 -0.221091 2.550733 23 1 0 -4.347321 -2.126984 1.247019 24 1 0 -3.521644 -2.546082 -1.053414 25 1 0 -1.801922 -1.075235 -2.037382 26 8 0 -1.165972 2.412498 -1.163675 27 1 0 -1.955980 2.296266 -1.706390 28 1 0 -0.273693 0.687332 -1.873530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8905015 0.3502466 0.2963449 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 1004.7157884413 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= 1.20D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.001454 -0.000033 0.002815 Ang= -0.36 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= 14454075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1758 186. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2025 360. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.369619156 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000921815 -0.000872783 -0.000253543 2 6 -0.000345270 0.001565499 0.000376033 3 6 -0.000537715 -0.000209643 0.000024792 4 6 -0.000103079 0.000614825 -0.000264152 5 6 0.000106297 -0.000071648 -0.000211528 6 6 -0.000071255 -0.000030312 -0.000053001 7 6 -0.000078799 -0.000042378 -0.000024106 8 6 0.000097552 -0.000687343 0.000125555 9 1 -0.000011875 -0.000024994 -0.000055714 10 1 0.000014078 0.000081163 -0.000021923 11 1 -0.000000422 0.000019270 -0.000016236 12 1 -0.000003212 -0.000050117 0.000032739 13 1 -0.000104371 -0.000181654 -0.000364735 14 8 0.000294122 -0.000392210 -0.000236857 15 6 -0.000144738 0.000098154 0.000761004 16 6 0.000037190 0.000214114 -0.000055767 17 6 0.000040090 -0.000062608 -0.000008254 18 6 0.000006981 0.000071391 -0.000009722 19 6 -0.000013671 0.000025272 0.000007447 20 6 0.000122686 -0.000218161 0.000103052 21 1 0.000040884 -0.000009270 0.000010865 22 1 0.000012805 -0.000004952 0.000004783 23 1 -0.000002240 0.000012638 -0.000015407 24 1 0.000000869 -0.000013913 0.000001550 25 1 -0.000015707 -0.000038875 0.000030166 26 8 -0.000327823 0.000441883 -0.000042867 27 1 -0.000002726 -0.000064098 0.000004839 28 1 0.000067532 -0.000169249 0.000150986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565499 RMS 0.000295993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953796 RMS 0.000340142 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= -9.46D-04 DEPred=-8.60D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 2.5227D-01 8.1562D-01 Trust test= 1.10D+00 RLast= 2.72D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00563 0.00696 0.01364 0.01486 Eigenvalues --- 0.01698 0.02079 0.02123 0.02155 0.02166 Eigenvalues --- 0.02172 0.02178 0.02184 0.02185 0.02188 Eigenvalues --- 0.02195 0.02196 0.02199 0.02205 0.02208 Eigenvalues --- 0.02209 0.02222 0.04357 0.06146 0.06308 Eigenvalues --- 0.08258 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.18403 0.19630 0.21999 Eigenvalues --- 0.22000 0.22001 0.22013 0.23475 0.23511 Eigenvalues --- 0.24834 0.24987 0.25015 0.28645 0.29892 Eigenvalues --- 0.32108 0.33924 0.34443 0.35469 0.35559 Eigenvalues --- 0.35580 0.35586 0.35588 0.35589 0.35614 Eigenvalues --- 0.35635 0.35746 0.36833 0.41979 0.42293 Eigenvalues --- 0.42395 0.42448 0.42781 0.45956 0.46257 Eigenvalues --- 0.46379 0.46607 0.46958 0.47028 0.47207 Eigenvalues --- 0.47689 0.54331 0.97175 RFO step: Lambda=-2.38519652D-04 EMin= 3.63119776D-03 Quartic linear search produced a step of -0.05990. Iteration 1 RMS(Cart)= 0.05955714 RMS(Int)= 0.00100773 Iteration 2 RMS(Cart)= 0.00178832 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91072 -0.00064 0.00039 -0.00177 -0.00138 2.90934 R2 2.87721 -0.00035 0.00024 -0.00132 -0.00108 2.87613 R3 2.69525 0.00042 -0.00010 0.00168 0.00157 2.69682 R4 2.06807 -0.00010 0.00006 0.00000 0.00006 2.06814 R5 2.82627 -0.00107 0.00029 -0.00341 -0.00312 2.82315 R6 2.29888 -0.00036 -0.00001 -0.00033 -0.00034 2.29854 R7 2.64446 -0.00000 0.00002 -0.00014 -0.00011 2.64435 R8 2.64886 -0.00023 0.00002 -0.00047 -0.00045 2.64842 R9 2.62740 -0.00012 0.00002 -0.00026 -0.00023 2.62716 R10 2.04186 0.00037 -0.00021 0.00094 0.00073 2.04259 R11 2.62920 0.00012 -0.00001 0.00032 0.00030 2.62951 R12 2.04663 -0.00002 0.00000 -0.00005 -0.00005 2.04658 R13 2.63436 0.00017 -0.00006 0.00037 0.00031 2.63467 R14 2.04732 -0.00001 0.00000 -0.00003 -0.00003 2.04730 R15 2.62031 -0.00009 0.00002 -0.00021 -0.00019 2.62012 R16 2.04692 -0.00001 0.00000 -0.00002 -0.00002 2.04691 R17 2.04452 -0.00001 0.00001 -0.00004 -0.00003 2.04449 R18 2.63620 0.00006 0.00005 0.00019 0.00024 2.63644 R19 2.64142 0.00008 -0.00002 0.00012 0.00010 2.64152 R20 2.63133 0.00002 -0.00002 -0.00002 -0.00004 2.63129 R21 2.04969 -0.00005 0.00002 -0.00008 -0.00006 2.04963 R22 2.62871 -0.00005 0.00000 -0.00009 -0.00009 2.62862 R23 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04732 R24 2.63346 0.00003 -0.00002 0.00003 0.00001 2.63347 R25 2.04729 -0.00001 -0.00000 -0.00002 -0.00002 2.04727 R26 2.62655 -0.00003 0.00001 -0.00002 -0.00001 2.62654 R27 2.04744 -0.00000 -0.00000 -0.00001 -0.00002 2.04742 R28 2.04747 -0.00003 0.00001 -0.00016 -0.00015 2.04732 R29 1.82450 0.00001 0.00001 0.00002 0.00003 1.82453 A1 1.95200 -0.00098 0.00109 -0.00390 -0.00281 1.94919 A2 1.86288 0.00025 -0.00068 0.00034 -0.00034 1.86254 A3 1.88910 0.00020 -0.00001 -0.00009 -0.00009 1.88901 A4 1.94663 0.00066 -0.00090 0.00310 0.00219 1.94882 A5 1.90013 0.00002 0.00058 -0.00100 -0.00041 1.89972 A6 1.91192 -0.00015 -0.00010 0.00158 0.00148 1.91340 A7 2.08732 -0.00195 0.00118 -0.00667 -0.00542 2.08190 A8 2.08811 0.00089 -0.00073 0.00274 0.00208 2.09018 A9 2.10754 0.00108 -0.00069 0.00418 0.00356 2.11110 A10 2.15550 -0.00139 0.00077 -0.00535 -0.00459 2.15091 A11 2.05317 0.00098 -0.00059 0.00370 0.00309 2.05626 A12 2.07449 0.00042 -0.00019 0.00172 0.00153 2.07601 A13 2.10175 -0.00011 0.00005 -0.00056 -0.00051 2.10124 A14 2.10904 -0.00008 0.00003 -0.00082 -0.00081 2.10823 A15 2.07237 0.00019 -0.00009 0.00132 0.00121 2.07358 A16 2.09752 -0.00019 0.00007 -0.00075 -0.00067 2.09685 A17 2.08875 0.00013 -0.00004 0.00054 0.00050 2.08925 A18 2.09691 0.00006 -0.00004 0.00022 0.00018 2.09709 A19 2.09231 0.00016 -0.00008 0.00081 0.00072 2.09303 A20 2.09504 -0.00008 0.00005 -0.00038 -0.00033 2.09471 A21 2.09584 -0.00008 0.00003 -0.00042 -0.00039 2.09544 A22 2.09407 -0.00001 -0.00001 -0.00002 -0.00004 2.09404 A23 2.09625 0.00000 0.00000 0.00005 0.00006 2.09631 A24 2.09286 0.00000 0.00001 -0.00003 -0.00002 2.09284 A25 2.10620 -0.00026 0.00015 -0.00123 -0.00108 2.10512 A26 2.07286 0.00007 -0.00006 0.00019 0.00013 2.07299 A27 2.10413 0.00020 -0.00009 0.00103 0.00095 2.10507 A28 2.10169 -0.00045 0.00021 -0.00237 -0.00216 2.09952 A29 2.10204 0.00044 -0.00017 0.00233 0.00216 2.10420 A30 2.07852 0.00001 -0.00008 0.00014 0.00006 2.07858 A31 2.10418 0.00000 0.00005 0.00003 0.00008 2.10426 A32 2.09036 -0.00000 -0.00002 -0.00013 -0.00015 2.09022 A33 2.08861 -0.00000 -0.00003 0.00011 0.00007 2.08869 A34 2.09470 -0.00003 -0.00001 -0.00019 -0.00019 2.09451 A35 2.09074 0.00003 0.00000 0.00017 0.00017 2.09091 A36 2.09774 -0.00000 0.00000 0.00002 0.00002 2.09776 A37 2.09018 0.00005 -0.00002 0.00020 0.00018 2.09036 A38 2.09676 -0.00004 0.00001 -0.00019 -0.00018 2.09658 A39 2.09624 -0.00001 0.00001 -0.00000 0.00001 2.09625 A40 2.09748 0.00001 0.00001 0.00009 0.00009 2.09758 A41 2.09526 -0.00001 -0.00001 -0.00006 -0.00007 2.09519 A42 2.09044 -0.00000 -0.00000 -0.00003 -0.00003 2.09042 A43 2.10129 -0.00004 0.00004 -0.00026 -0.00021 2.10107 A44 2.09046 0.00002 -0.00001 0.00000 -0.00001 2.09045 A45 2.09143 0.00003 -0.00003 0.00026 0.00022 2.09166 A46 1.87557 -0.00005 -0.00004 -0.00013 -0.00018 1.87540 D1 1.41840 -0.00070 0.00062 -0.01425 -0.01363 1.40477 D2 -1.74529 0.00006 0.00785 -0.00160 0.00624 -1.73905 D3 -2.73132 -0.00031 -0.00030 -0.01256 -0.01285 -2.74418 D4 0.38817 0.00044 0.00693 0.00009 0.00702 0.39519 D5 -0.67475 -0.00025 -0.00078 -0.01057 -0.01135 -0.68610 D6 2.44474 0.00050 0.00645 0.00208 0.00852 2.45326 D7 -2.26943 0.00012 -0.00329 -0.01553 -0.01882 -2.28825 D8 0.91921 0.00005 -0.00239 -0.01800 -0.02038 0.89882 D9 1.92897 0.00002 -0.00254 -0.01543 -0.01797 1.91100 D10 -1.16557 -0.00004 -0.00163 -0.01790 -0.01953 -1.18511 D11 -0.18276 -0.00023 -0.00222 -0.01872 -0.02094 -0.20370 D12 3.00588 -0.00029 -0.00131 -0.02118 -0.02250 2.98338 D13 -3.10574 0.00035 -0.00025 0.00350 0.00325 -3.10249 D14 -0.96891 -0.00031 0.00010 0.00078 0.00088 -0.96803 D15 1.13593 0.00005 0.00018 0.00259 0.00278 1.13871 D16 -0.15876 0.00080 0.00573 0.07734 0.08308 -0.07568 D17 2.97411 0.00093 0.00548 0.08668 0.09216 3.06627 D18 3.00519 0.00004 -0.00158 0.06457 0.06299 3.06817 D19 -0.14513 0.00018 -0.00183 0.07390 0.07206 -0.07306 D20 3.14002 0.00013 0.00027 0.01102 0.01128 -3.13189 D21 -0.00971 0.00001 -0.00061 0.00193 0.00131 -0.00839 D22 0.00725 -0.00001 0.00053 0.00157 0.00210 0.00935 D23 3.14071 -0.00013 -0.00036 -0.00752 -0.00787 3.13284 D24 -3.13448 -0.00005 0.00025 -0.00572 -0.00549 -3.13997 D25 0.00407 -0.00009 -0.00012 -0.00744 -0.00757 -0.00350 D26 -0.00119 0.00007 0.00002 0.00313 0.00315 0.00196 D27 3.13736 0.00004 -0.00035 0.00141 0.00107 3.13843 D28 -0.00793 -0.00005 -0.00063 -0.00480 -0.00544 -0.01337 D29 3.13614 -0.00006 -0.00056 -0.00525 -0.00581 3.13034 D30 -3.14156 0.00007 0.00023 0.00410 0.00434 -3.13722 D31 0.00251 0.00006 0.00030 0.00366 0.00397 0.00649 D32 0.00246 0.00005 0.00018 0.00336 0.00355 0.00601 D33 -3.13745 0.00003 0.00030 0.00270 0.00300 -3.13445 D34 3.14156 0.00006 0.00011 0.00381 0.00392 -3.13770 D35 0.00165 0.00005 0.00023 0.00314 0.00337 0.00502 D36 0.00358 0.00001 0.00036 0.00132 0.00168 0.00526 D37 -3.13823 0.00001 0.00027 0.00112 0.00140 -3.13683 D38 -3.13970 0.00003 0.00024 0.00198 0.00223 -3.13747 D39 0.00168 0.00003 0.00016 0.00179 0.00195 0.00363 D40 -0.00420 -0.00007 -0.00046 -0.00458 -0.00505 -0.00924 D41 3.14049 -0.00004 -0.00009 -0.00283 -0.00292 3.13757 D42 3.13761 -0.00007 -0.00037 -0.00439 -0.00476 3.13284 D43 -0.00089 -0.00003 0.00000 -0.00264 -0.00264 -0.00353 D44 -3.09976 -0.00005 0.00029 -0.00064 -0.00035 -3.10011 D45 0.03452 -0.00003 0.00023 -0.00002 0.00021 0.03472 D46 -0.00459 0.00003 -0.00060 0.00185 0.00125 -0.00334 D47 3.12969 0.00005 -0.00067 0.00247 0.00180 3.13150 D48 3.09936 0.00001 -0.00026 -0.00011 -0.00037 3.09899 D49 -0.03789 0.00001 -0.00042 -0.00001 -0.00043 -0.03832 D50 0.00419 -0.00004 0.00062 -0.00247 -0.00185 0.00234 D51 -3.13306 -0.00004 0.00047 -0.00238 -0.00192 -3.13497 D52 0.00083 0.00001 0.00021 -0.00001 0.00021 0.00104 D53 3.13902 0.00000 0.00011 0.00009 0.00020 3.13922 D54 -3.13345 -0.00001 0.00028 -0.00062 -0.00034 -3.13380 D55 0.00474 -0.00001 0.00017 -0.00052 -0.00035 0.00439 D56 0.00336 -0.00003 0.00016 -0.00124 -0.00108 0.00228 D57 -3.13990 -0.00001 -0.00005 -0.00026 -0.00032 -3.14022 D58 -3.13481 -0.00003 0.00027 -0.00134 -0.00108 -3.13589 D59 0.00511 -0.00001 0.00005 -0.00036 -0.00031 0.00480 D60 -0.00375 0.00001 -0.00014 0.00062 0.00049 -0.00327 D61 3.13994 0.00002 -0.00021 0.00124 0.00103 3.14097 D62 3.13950 -0.00000 0.00008 -0.00035 -0.00028 3.13923 D63 0.00002 0.00001 0.00001 0.00026 0.00027 0.00028 D64 -0.00005 0.00002 -0.00026 0.00125 0.00099 0.00095 D65 3.13720 0.00002 -0.00010 0.00116 0.00106 3.13826 D66 3.13945 0.00001 -0.00019 0.00064 0.00045 3.13990 D67 -0.00649 0.00001 -0.00003 0.00054 0.00051 -0.00598 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.305889 0.001800 NO RMS Displacement 0.059848 0.001200 NO Predicted change in Energy=-1.275244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118248 -0.031024 -0.028015 2 6 0 0.076024 -0.016937 1.510898 3 6 0 1.357261 0.047365 2.276519 4 6 0 2.616945 0.007909 1.668441 5 6 0 3.772300 0.060338 2.439905 6 6 0 3.683696 0.168684 3.824324 7 6 0 2.433496 0.217529 4.439491 8 6 0 1.280655 0.151827 3.672000 9 1 0 0.305293 0.185096 4.138973 10 1 0 2.360978 0.306303 5.516586 11 1 0 4.585346 0.216063 4.423072 12 1 0 4.741480 0.018460 1.958412 13 1 0 2.710813 -0.080401 0.595260 14 8 0 -0.995146 -0.055749 2.085840 15 6 0 0.428391 -1.419281 -0.569297 16 6 0 1.418407 -1.592373 -1.536941 17 6 0 1.673074 -2.852459 -2.071879 18 6 0 0.936853 -3.951993 -1.643047 19 6 0 -0.056440 -3.786521 -0.679700 20 6 0 -0.309116 -2.528510 -0.145465 21 1 0 -1.084719 -2.405605 0.600911 22 1 0 -0.632974 -4.639756 -0.342863 23 1 0 1.134256 -4.933491 -2.057029 24 1 0 2.443285 -2.972344 -2.824304 25 1 0 1.990757 -0.737519 -1.880511 26 8 0 -1.152323 0.437956 -0.477803 27 1 0 -1.150153 0.399712 -1.442543 28 1 0 0.901876 0.659258 -0.355390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539558 0.000000 3 C 2.617666 1.493947 0.000000 4 C 3.020425 2.545922 1.399328 0.000000 5 C 4.410337 3.812018 2.420594 1.390234 0.000000 6 C 5.252887 4.289719 2.796912 2.410733 1.391476 7 C 5.037932 3.766869 2.421917 2.785015 2.411525 8 C 3.882620 2.479915 1.401481 2.412599 2.781138 9 H 4.176779 2.645781 2.143442 3.388017 3.862970 10 H 5.990511 4.622881 3.401842 3.868175 3.393861 11 H 6.310959 5.372991 3.880294 3.392038 2.149011 12 H 5.032158 4.687004 3.399259 2.144258 1.083004 13 H 2.666890 2.790078 2.162188 1.080891 2.132903 14 O 2.389277 1.216335 2.362374 3.636686 4.781985 15 C 1.521983 2.533366 3.333544 3.440074 4.735641 16 C 2.530826 3.684199 4.151501 3.777813 4.907909 17 C 3.815149 4.840150 5.236152 4.802353 5.766050 18 C 4.318847 5.115962 5.615569 5.428581 6.388197 19 C 3.815621 4.361884 5.043457 5.201774 6.260152 20 C 2.536508 3.033129 3.908702 4.276156 5.481261 21 H 2.735199 2.807336 3.845516 4.546096 5.749210 22 H 4.680158 5.030862 5.726370 6.017318 7.017202 23 H 5.402161 6.166236 6.605929 6.363562 7.219419 24 H 4.677220 5.756070 6.026316 5.394147 6.218950 25 H 2.727116 3.960694 4.277646 3.680059 4.740935 26 O 1.427096 2.381323 3.746580 4.358749 5.736508 27 H 1.948144 3.224891 4.499188 4.901302 6.278465 28 H 1.094411 2.149954 2.740206 2.731595 4.051137 6 7 8 9 10 6 C 0.000000 7 C 1.394208 0.000000 8 C 2.407923 1.386507 0.000000 9 H 3.393064 2.149561 1.081897 0.000000 10 H 2.152272 1.083177 2.143235 2.477569 0.000000 11 H 1.083383 2.151914 3.389575 4.289584 2.480268 12 H 2.150140 3.394433 3.864128 4.945945 4.290716 13 H 3.381626 3.865718 3.400825 4.291260 4.948875 14 O 4.996425 4.167726 2.781773 2.442233 4.812968 15 C 5.694080 5.638044 4.602536 4.975639 6.614416 16 C 6.080791 6.326444 5.494933 6.050985 7.365165 17 C 6.923519 7.238854 6.493988 7.047854 8.248381 18 C 7.376806 7.524767 6.723784 7.137655 8.451128 19 C 7.065301 6.959763 6.019609 6.254933 7.809550 20 C 6.243126 6.007034 4.927942 5.108577 6.871999 21 H 6.305167 5.830383 4.644033 4.600190 6.587194 22 H 7.688965 7.474447 6.537612 6.651796 8.231670 23 H 8.192810 8.392008 7.661831 8.079452 9.290851 24 H 7.457139 7.933354 7.301652 7.938996 8.962519 25 H 6.019334 6.407070 5.667941 6.318717 7.479549 26 O 6.478262 6.089866 4.818934 4.848010 6.949339 27 H 7.152577 6.890142 5.668230 5.772149 7.795270 28 H 5.044719 5.052906 4.076866 4.558513 6.060829 11 12 13 14 15 11 H 0.000000 12 H 2.477494 0.000000 13 H 4.272459 2.447767 0.000000 14 O 6.056272 5.738521 3.994568 0.000000 15 C 6.699132 5.201841 2.891063 3.306876 0.000000 16 C 6.987253 5.084790 2.915932 4.616384 1.395144 17 C 7.751229 5.822417 3.984325 5.676938 2.420948 18 C 8.214743 6.573446 4.811048 5.728694 2.797518 19 C 7.975283 6.667649 4.797764 4.737936 2.418899 20 C 7.236019 6.035053 3.957510 3.400574 1.397834 21 H 7.323367 6.454727 4.451143 2.781161 2.152144 22 H 8.574613 7.475266 5.731379 5.200278 3.398416 23 H 8.967699 7.325138 5.750883 6.744634 3.880884 24 H 8.202367 6.091058 4.486461 6.666247 3.399538 25 H 6.883049 4.782814 2.660776 5.011224 2.150597 26 O 7.549084 6.391247 4.042769 2.615477 2.440565 27 H 8.205798 6.813456 4.392062 3.561034 2.561854 28 H 6.049634 4.528450 2.173266 3.173253 2.142491 16 17 18 19 20 16 C 0.000000 17 C 1.392419 0.000000 18 C 2.410593 1.391004 0.000000 19 C 2.779266 2.408703 1.393574 0.000000 20 C 2.407674 2.783001 2.412777 1.389908 0.000000 21 H 3.390781 3.866382 3.393143 2.145752 1.083394 22 H 3.862710 3.391428 2.151245 1.083449 2.145043 23 H 3.393273 2.149706 1.083368 2.151821 3.394309 24 H 2.147556 1.083393 2.150445 3.392761 3.866378 25 H 1.084620 2.147212 3.391157 3.863854 3.392263 26 O 3.442769 4.620690 4.999410 4.368973 3.101833 27 H 3.251894 4.352390 4.830438 4.393482 3.311229 28 H 2.594747 3.984124 4.787789 4.559440 3.416494 21 22 23 24 25 21 H 0.000000 22 H 2.467026 0.000000 23 H 4.287039 2.479465 0.000000 24 H 4.949758 4.289660 2.479589 0.000000 25 H 4.289349 4.947300 4.286133 2.467787 0.000000 26 O 3.042044 5.105985 6.047713 5.483120 3.637070 27 H 3.471280 5.183918 5.834310 5.117892 3.369039 28 H 3.775507 5.516835 5.850505 4.654032 2.337229 26 27 28 26 O 0.000000 27 H 0.965500 0.000000 28 H 2.069709 2.336684 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 -0.621589 1.130698 -0.928551 2 6 0 0.609933 1.338083 -0.028227 3 6 0 1.692134 0.308191 -0.021719 4 6 0 1.610565 -0.894614 -0.732160 5 6 0 2.649003 -1.817168 -0.674808 6 6 0 3.786279 -1.543079 0.078640 7 6 0 3.881341 -0.343788 0.783254 8 6 0 2.840496 0.571058 0.737436 9 1 0 2.901872 1.503176 1.283229 10 1 0 4.767121 -0.125366 1.367171 11 1 0 4.597167 -2.260531 0.116605 12 1 0 2.569650 -2.749154 -1.220706 13 1 0 0.735403 -1.131407 -1.320672 14 8 0 0.690668 2.334895 0.664100 15 6 0 -1.627750 0.180668 -0.294898 16 6 0 -2.155290 -0.879802 -1.032144 17 6 0 -3.112786 -1.722879 -0.474243 18 6 0 -3.552261 -1.510689 0.828344 19 6 0 -3.032999 -0.451145 1.569816 20 6 0 -2.076403 0.389164 1.012458 21 1 0 -1.678715 1.213079 1.592760 22 1 0 -3.372531 -0.281402 2.584591 23 1 0 -4.296228 -2.166233 1.264763 24 1 0 -3.515704 -2.541298 -1.058698 25 1 0 -1.821810 -1.045818 -2.050785 26 8 0 -1.186390 2.421523 -1.155204 27 1 0 -1.980981 2.300069 -1.690055 28 1 0 -0.283504 0.705350 -1.878558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8778623 0.3535990 0.3001859 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 1005.7242044316 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= 1.20D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.007304 -0.000803 -0.001482 Ang= -0.86 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= 14440908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1816 526. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 522. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-14 for 1813 1812. Error on total polarization charges = 0.01771 SCF Done: E(RB3LYP) = -691.369804805 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000008605 -0.000090925 0.000173545 2 6 0.000099588 0.000410586 -0.000256143 3 6 -0.000492465 -0.000440622 0.000104243 4 6 0.000142070 -0.000549814 -0.000010275 5 6 0.000099480 0.000240269 -0.000132381 6 6 -0.000022061 0.000036733 -0.000102958 7 6 -0.000115732 -0.000020984 0.000006129 8 6 0.000334264 0.000049360 0.000046302 9 1 -0.000019611 -0.000067523 -0.000037098 10 1 0.000059527 -0.000095263 0.000005938 11 1 0.000010849 -0.000024829 -0.000004763 12 1 0.000013197 0.000104530 0.000037094 13 1 0.000219122 0.000232379 0.000114047 14 8 -0.000028441 0.000133436 0.000021229 15 6 -0.000003120 0.000022747 0.000575668 16 6 0.000009579 0.000109187 0.000009425 17 6 -0.000000161 0.000020646 -0.000038228 18 6 -0.000006752 0.000015745 0.000029793 19 6 0.000011098 -0.000009862 0.000015552 20 6 0.000126610 -0.000083448 -0.000076336 21 1 -0.000027377 -0.000024493 -0.000004562 22 1 0.000006518 -0.000009141 0.000004206 23 1 -0.000008556 -0.000004697 -0.000006700 24 1 0.000000871 -0.000008755 0.000001659 25 1 -0.000007892 -0.000013775 -0.000023311 26 8 0.000161744 0.000208853 -0.000255274 27 1 -0.000035907 -0.000040273 0.000011998 28 1 -0.000517834 -0.000100065 -0.000208797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575668 RMS 0.000164947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821616 RMS 0.000153493 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= -1.86D-04 DEPred=-1.28D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.2426D-01 5.0465D-01 Trust test= 1.46D+00 RLast= 1.68D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00231 0.00495 0.00685 0.01364 0.01486 Eigenvalues --- 0.01718 0.02087 0.02152 0.02165 0.02172 Eigenvalues --- 0.02176 0.02181 0.02184 0.02185 0.02189 Eigenvalues --- 0.02196 0.02199 0.02202 0.02205 0.02208 Eigenvalues --- 0.02221 0.02406 0.04317 0.06270 0.06355 Eigenvalues --- 0.08263 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16082 0.18272 0.19253 0.21995 Eigenvalues --- 0.22000 0.22001 0.22012 0.23484 0.23604 Eigenvalues --- 0.24874 0.24958 0.25006 0.28680 0.30070 Eigenvalues --- 0.32282 0.34292 0.35089 0.35470 0.35561 Eigenvalues --- 0.35580 0.35586 0.35589 0.35589 0.35614 Eigenvalues --- 0.35635 0.35747 0.38476 0.41946 0.42383 Eigenvalues --- 0.42396 0.42447 0.44783 0.46212 0.46251 Eigenvalues --- 0.46578 0.46662 0.46981 0.47032 0.47217 Eigenvalues --- 0.47724 0.54331 0.97285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.91194244D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42854 -1.42854 Iteration 1 RMS(Cart)= 0.08575127 RMS(Int)= 0.00171748 Iteration 2 RMS(Cart)= 0.00363003 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00001778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90934 -0.00018 -0.00197 0.00129 -0.00068 2.90866 R2 2.87613 -0.00016 -0.00155 -0.00001 -0.00155 2.87458 R3 2.69682 0.00001 0.00225 -0.00041 0.00184 2.69866 R4 2.06814 -0.00036 0.00009 -0.00146 -0.00137 2.06677 R5 2.82315 0.00016 -0.00446 0.00372 -0.00074 2.82241 R6 2.29854 0.00003 -0.00048 0.00052 0.00004 2.29858 R7 2.64435 0.00044 -0.00016 0.00142 0.00127 2.64562 R8 2.64842 0.00001 -0.00064 0.00064 0.00000 2.64842 R9 2.62716 -0.00001 -0.00034 0.00018 -0.00015 2.62701 R10 2.04259 -0.00012 0.00105 -0.00114 -0.00009 2.04250 R11 2.62951 -0.00010 0.00043 -0.00057 -0.00014 2.62937 R12 2.04658 -0.00001 -0.00007 -0.00001 -0.00008 2.04650 R13 2.63467 -0.00002 0.00044 -0.00033 0.00011 2.63478 R14 2.04730 0.00000 -0.00004 0.00003 -0.00000 2.04730 R15 2.62012 -0.00007 -0.00028 -0.00006 -0.00034 2.61978 R16 2.04691 -0.00000 -0.00002 0.00001 -0.00001 2.04690 R17 2.04449 0.00001 -0.00005 -0.00003 -0.00008 2.04441 R18 2.63644 0.00004 0.00034 -0.00002 0.00032 2.63677 R19 2.64152 0.00002 0.00014 -0.00007 0.00008 2.64160 R20 2.63129 0.00001 -0.00005 0.00001 -0.00004 2.63125 R21 2.04963 -0.00001 -0.00009 0.00014 0.00005 2.04969 R22 2.62862 0.00000 -0.00013 0.00014 0.00001 2.62863 R23 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R24 2.63347 -0.00003 0.00002 -0.00013 -0.00011 2.63337 R25 2.04727 0.00001 -0.00003 0.00005 0.00002 2.04729 R26 2.62654 -0.00001 -0.00001 0.00001 0.00000 2.62655 R27 2.04742 0.00000 -0.00002 0.00003 0.00001 2.04743 R28 2.04732 0.00001 -0.00021 0.00008 -0.00013 2.04719 R29 1.82453 -0.00000 0.00004 0.00000 0.00004 1.82457 A1 1.94919 -0.00082 -0.00402 -0.00003 -0.00404 1.94515 A2 1.86254 0.00045 -0.00049 0.00352 0.00304 1.86558 A3 1.88901 0.00034 -0.00013 0.00353 0.00339 1.89241 A4 1.94882 0.00036 0.00313 -0.00009 0.00304 1.95186 A5 1.89972 0.00005 -0.00059 -0.00141 -0.00200 1.89772 A6 1.91340 -0.00038 0.00211 -0.00546 -0.00336 1.91004 A7 2.08190 0.00010 -0.00775 0.00671 -0.00115 2.08075 A8 2.09018 -0.00005 0.00297 -0.00330 -0.00044 2.08974 A9 2.11110 -0.00005 0.00508 -0.00344 0.00154 2.11264 A10 2.15091 0.00024 -0.00655 0.00538 -0.00120 2.14971 A11 2.05626 0.00002 0.00442 -0.00255 0.00184 2.05810 A12 2.07601 -0.00026 0.00218 -0.00283 -0.00065 2.07536 A13 2.10124 0.00009 -0.00073 0.00127 0.00052 2.10176 A14 2.10823 0.00020 -0.00116 0.00235 0.00115 2.10938 A15 2.07358 -0.00028 0.00173 -0.00327 -0.00157 2.07201 A16 2.09685 -0.00003 -0.00096 0.00042 -0.00054 2.09630 A17 2.08925 0.00007 0.00071 0.00011 0.00082 2.09007 A18 2.09709 -0.00004 0.00025 -0.00053 -0.00028 2.09681 A19 2.09303 0.00004 0.00103 -0.00055 0.00047 2.09350 A20 2.09471 -0.00002 -0.00046 0.00023 -0.00023 2.09448 A21 2.09544 -0.00002 -0.00056 0.00032 -0.00024 2.09520 A22 2.09404 0.00002 -0.00005 0.00003 -0.00003 2.09400 A23 2.09631 -0.00006 0.00008 -0.00044 -0.00036 2.09595 A24 2.09284 0.00004 -0.00003 0.00041 0.00039 2.09323 A25 2.10512 0.00014 -0.00154 0.00185 0.00030 2.10542 A26 2.07299 -0.00013 0.00018 -0.00105 -0.00087 2.07212 A27 2.10507 -0.00002 0.00135 -0.00077 0.00058 2.10565 A28 2.09952 -0.00028 -0.00309 -0.00058 -0.00367 2.09586 A29 2.10420 0.00032 0.00309 0.00070 0.00379 2.10799 A30 2.07858 -0.00004 0.00009 -0.00021 -0.00012 2.07846 A31 2.10426 0.00001 0.00011 0.00001 0.00013 2.10439 A32 2.09022 0.00002 -0.00021 0.00011 -0.00010 2.09011 A33 2.08869 -0.00003 0.00010 -0.00012 -0.00002 2.08866 A34 2.09451 -0.00001 -0.00028 0.00012 -0.00016 2.09435 A35 2.09091 0.00002 0.00024 -0.00004 0.00020 2.09112 A36 2.09776 -0.00001 0.00003 -0.00008 -0.00005 2.09772 A37 2.09036 0.00001 0.00025 -0.00013 0.00012 2.09049 A38 2.09658 0.00000 -0.00026 0.00020 -0.00006 2.09651 A39 2.09625 -0.00001 0.00001 -0.00007 -0.00006 2.09619 A40 2.09758 -0.00000 0.00014 -0.00006 0.00007 2.09765 A41 2.09519 -0.00000 -0.00010 0.00004 -0.00005 2.09513 A42 2.09042 0.00000 -0.00004 0.00002 -0.00002 2.09040 A43 2.10107 0.00003 -0.00031 0.00027 -0.00004 2.10103 A44 2.09045 0.00001 -0.00001 0.00015 0.00014 2.09059 A45 2.09166 -0.00004 0.00032 -0.00042 -0.00010 2.09155 A46 1.87540 0.00002 -0.00025 0.00044 0.00018 1.87558 D1 1.40477 -0.00043 -0.01947 -0.03634 -0.05580 1.34898 D2 -1.73905 -0.00015 0.00892 -0.05148 -0.04257 -1.78162 D3 -2.74418 -0.00019 -0.01836 -0.03414 -0.05250 -2.79668 D4 0.39519 0.00009 0.01002 -0.04928 -0.03927 0.35591 D5 -0.68610 -0.00022 -0.01621 -0.03686 -0.05306 -0.73915 D6 2.45326 0.00006 0.01217 -0.05200 -0.03983 2.41344 D7 -2.28825 0.00010 -0.02689 0.00147 -0.02542 -2.31368 D8 0.89882 0.00009 -0.02912 0.00368 -0.02545 0.87338 D9 1.91100 -0.00016 -0.02567 -0.00293 -0.02860 1.88240 D10 -1.18511 -0.00017 -0.02790 -0.00072 -0.02862 -1.21373 D11 -0.20370 0.00006 -0.02991 0.00491 -0.02500 -0.22869 D12 2.98338 0.00004 -0.03214 0.00712 -0.02502 2.95836 D13 -3.10249 0.00034 0.00464 0.00120 0.00583 -3.09666 D14 -0.96803 -0.00016 0.00126 0.00343 0.00469 -0.96333 D15 1.13871 -0.00012 0.00397 -0.00208 0.00189 1.14060 D16 -0.07568 0.00043 0.11868 0.00302 0.12172 0.04604 D17 3.06627 0.00040 0.13165 -0.00574 0.12591 -3.09100 D18 3.06817 0.00015 0.08998 0.01834 0.10832 -3.10669 D19 -0.07306 0.00012 0.10294 0.00958 0.11251 0.03944 D20 -3.13189 -0.00016 0.01611 -0.01791 -0.00183 -3.13372 D21 -0.00839 0.00009 0.00188 0.00488 0.00674 -0.00165 D22 0.00935 -0.00013 0.00300 -0.00906 -0.00606 0.00328 D23 3.13284 0.00012 -0.01124 0.01373 0.00251 3.13536 D24 -3.13997 0.00001 -0.00784 0.00509 -0.00279 3.14043 D25 -0.00350 0.00009 -0.01082 0.01115 0.00030 -0.00320 D26 0.00196 -0.00001 0.00450 -0.00329 0.00122 0.00318 D27 3.13843 0.00006 0.00153 0.00277 0.00431 -3.14045 D28 -0.01337 0.00018 -0.00777 0.01438 0.00661 -0.00676 D29 3.13034 0.00015 -0.00829 0.01304 0.00475 3.13508 D30 -3.13722 -0.00007 0.00620 -0.00802 -0.00182 -3.13904 D31 0.00649 -0.00010 0.00567 -0.00936 -0.00368 0.00281 D32 0.00601 -0.00008 0.00507 -0.00731 -0.00223 0.00378 D33 -3.13445 -0.00009 0.00428 -0.00710 -0.00281 -3.13726 D34 -3.13770 -0.00005 0.00560 -0.00597 -0.00036 -3.13807 D35 0.00502 -0.00006 0.00481 -0.00575 -0.00094 0.00408 D36 0.00526 -0.00006 0.00240 -0.00501 -0.00260 0.00266 D37 -3.13683 -0.00004 0.00200 -0.00278 -0.00079 -3.13761 D38 -3.13747 -0.00006 0.00319 -0.00522 -0.00203 -3.13949 D39 0.00363 -0.00003 0.00278 -0.00299 -0.00021 0.00342 D40 -0.00924 0.00011 -0.00721 0.01031 0.00309 -0.00615 D41 3.13757 0.00004 -0.00418 0.00414 -0.00005 3.13751 D42 3.13284 0.00008 -0.00681 0.00809 0.00128 3.13412 D43 -0.00353 0.00001 -0.00377 0.00191 -0.00186 -0.00540 D44 -3.10011 -0.00003 -0.00049 0.00129 0.00080 -3.09931 D45 0.03472 -0.00002 0.00029 0.00067 0.00096 0.03568 D46 -0.00334 -0.00000 0.00179 -0.00086 0.00093 -0.00241 D47 3.13150 0.00000 0.00258 -0.00149 0.00109 3.13258 D48 3.09899 0.00002 -0.00052 -0.00025 -0.00077 3.09822 D49 -0.03832 0.00002 -0.00061 0.00005 -0.00056 -0.03888 D50 0.00234 0.00001 -0.00264 0.00194 -0.00070 0.00164 D51 -3.13497 0.00001 -0.00274 0.00225 -0.00049 -3.13546 D52 0.00104 -0.00001 0.00030 -0.00086 -0.00057 0.00047 D53 3.13922 0.00001 0.00029 0.00020 0.00048 3.13971 D54 -3.13380 -0.00001 -0.00049 -0.00024 -0.00073 -3.13453 D55 0.00439 0.00000 -0.00050 0.00082 0.00032 0.00471 D56 0.00228 0.00001 -0.00155 0.00152 -0.00002 0.00225 D57 -3.14022 0.00000 -0.00045 0.00082 0.00036 -3.13985 D58 -3.13589 -0.00001 -0.00154 0.00046 -0.00108 -3.13697 D59 0.00480 -0.00001 -0.00044 -0.00025 -0.00069 0.00411 D60 -0.00327 -0.00000 0.00069 -0.00045 0.00024 -0.00302 D61 3.14097 -0.00000 0.00147 -0.00119 0.00028 3.14126 D62 3.13923 0.00000 -0.00040 0.00026 -0.00014 3.13908 D63 0.00028 0.00000 0.00038 -0.00049 -0.00011 0.00018 D64 0.00095 -0.00001 0.00142 -0.00130 0.00012 0.00107 D65 3.13826 -0.00001 0.00151 -0.00160 -0.00009 3.13816 D66 3.13990 -0.00000 0.00064 -0.00055 0.00009 3.13998 D67 -0.00598 -0.00001 0.00073 -0.00086 -0.00013 -0.00611 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.438775 0.001800 NO RMS Displacement 0.086256 0.001200 NO Predicted change in Energy=-1.022501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115973 0.005077 -0.063952 2 6 0 0.065319 0.060348 1.473419 3 6 0 1.344095 0.076310 2.244905 4 6 0 2.605118 0.097233 1.637136 5 6 0 3.759701 0.101915 2.411374 6 6 0 3.669095 0.093923 3.799801 7 6 0 2.418317 0.076635 4.415619 8 6 0 1.266518 0.064238 3.644187 9 1 0 0.290553 0.046989 4.110669 10 1 0 2.345084 0.074113 5.496308 11 1 0 4.569945 0.101656 4.401570 12 1 0 4.729655 0.112041 1.929818 13 1 0 2.701696 0.101205 0.560623 14 8 0 -1.010171 0.078681 2.041312 15 6 0 0.433120 -1.397530 -0.559977 16 6 0 1.409644 -1.589402 -1.537982 17 6 0 1.673060 -2.862914 -2.035527 18 6 0 0.959634 -3.957410 -1.558019 19 6 0 -0.019506 -3.773596 -0.583654 20 6 0 -0.281137 -2.502116 -0.086926 21 1 0 -1.045774 -2.365254 0.668184 22 1 0 -0.578003 -4.623011 -0.208885 23 1 0 1.164065 -4.949399 -1.942564 24 1 0 2.432781 -2.997533 -2.796082 25 1 0 1.964513 -0.738788 -1.918820 26 8 0 -1.151444 0.461975 -0.537530 27 1 0 -1.143335 0.391967 -1.500477 28 1 0 0.900045 0.685181 -0.408688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539197 0.000000 3 C 2.616138 1.493557 0.000000 4 C 3.016295 2.545337 1.400000 0.000000 5 C 4.406060 3.811816 2.421471 1.390154 0.000000 6 C 5.249871 4.289566 2.797076 2.410223 1.391403 7 C 5.037109 3.767414 2.421973 2.784831 2.411835 8 C 3.882982 2.480953 1.401483 2.412715 2.781584 9 H 4.178480 2.646884 2.142868 3.387934 3.863367 10 H 5.990842 4.623976 3.402000 3.867992 3.393925 11 H 6.307779 5.372841 3.880458 3.391557 2.148808 12 H 5.027188 4.686897 3.400379 2.144654 1.082964 13 H 2.661822 2.790224 2.163448 1.080844 2.131820 14 O 2.388671 1.216354 2.363054 3.637859 4.784262 15 C 1.521161 2.528910 3.296884 3.432084 4.705678 16 C 2.527591 3.687468 4.133900 3.788835 4.897013 17 C 3.812742 4.841796 5.202822 4.808290 5.737527 18 C 4.318021 5.111926 5.557062 5.418188 6.330448 19 C 3.816650 4.351766 4.968091 5.177246 6.186452 20 C 2.538551 3.020087 3.837590 4.249644 5.417643 21 H 2.739371 2.786840 3.762813 4.509071 5.676110 22 H 4.682073 5.017754 5.639075 5.985044 6.928662 23 H 5.401344 6.162284 6.544086 6.352903 7.156108 24 H 4.674164 5.760568 6.003774 5.409316 6.203619 25 H 2.722310 3.968985 4.287879 3.708656 4.762359 26 O 1.428068 2.384478 3.757446 4.355912 5.739776 27 H 1.949140 3.227208 4.507198 4.897181 6.279050 28 H 1.093688 2.151630 2.758525 2.727334 4.058396 6 7 8 9 10 6 C 0.000000 7 C 1.394265 0.000000 8 C 2.407794 1.386327 0.000000 9 H 3.393138 2.149710 1.081855 0.000000 10 H 2.152100 1.083170 2.143304 2.478271 0.000000 11 H 1.083382 2.151819 3.389344 4.289616 2.479761 12 H 2.149873 3.394517 3.864540 4.946309 4.290393 13 H 3.380560 3.865476 3.401392 4.291780 4.948625 14 O 4.998804 4.170356 2.784373 2.444408 4.816094 15 C 5.630597 5.556143 4.528390 4.891001 6.519197 16 C 6.035779 6.264062 5.441497 5.986435 7.288592 17 C 6.839451 7.128369 6.402550 6.939350 8.112107 18 C 7.242976 7.354293 6.582612 6.972582 8.242340 19 C 6.912174 6.764613 5.852988 6.060501 7.573776 20 C 6.119673 5.848925 4.785668 4.944145 6.686291 21 H 6.171270 5.657387 4.483941 4.410827 6.384294 22 H 7.507121 7.242282 6.341823 6.420423 7.947115 23 H 8.042700 8.201259 7.507252 7.897376 9.053579 24 H 7.388589 7.839601 7.225765 7.846111 8.843440 25 H 6.025084 6.402810 5.663841 6.306689 7.469255 26 O 6.495037 6.117628 4.846803 4.884396 6.984508 27 H 7.165281 6.912669 5.690551 5.801724 7.824647 28 H 5.072336 5.094057 4.116512 4.604710 6.109870 11 12 13 14 15 11 H 0.000000 12 H 2.476928 0.000000 13 H 4.271209 2.446923 0.000000 14 O 6.058798 5.741006 3.996361 0.000000 15 C 6.631578 5.190193 2.940814 3.320992 0.000000 16 C 6.937251 5.093429 2.988594 4.631344 1.395316 17 C 7.656163 5.823839 4.072357 5.698536 2.421167 18 C 8.063935 6.552747 4.898548 5.755461 2.797550 19 C 7.805965 6.631007 4.871180 4.765699 2.418909 20 C 7.103465 6.000759 4.011720 3.423652 1.397874 21 H 7.180537 6.409703 4.487597 2.803492 2.152207 22 H 8.371387 7.427382 5.802309 5.230302 3.398435 23 H 8.795521 7.302530 5.842846 6.773488 3.880927 24 H 8.122723 6.105670 4.576239 6.687106 3.399826 25 H 6.887812 4.814762 2.719681 5.019924 2.150711 26 O 7.566957 6.387299 4.022783 2.610996 2.443176 27 H 8.219489 6.807150 4.372292 3.558110 2.563601 28 H 6.078424 4.523606 2.127565 3.165323 2.139765 16 17 18 19 20 16 C 0.000000 17 C 1.392398 0.000000 18 C 2.410471 1.391010 0.000000 19 C 2.779193 2.408745 1.393517 0.000000 20 C 2.407769 2.783183 2.412780 1.389910 0.000000 21 H 3.390898 3.866493 3.393022 2.145635 1.083324 22 H 3.862644 3.391437 2.151166 1.083456 2.145040 23 H 3.393165 2.149682 1.083378 2.151741 3.394288 24 H 2.147663 1.083394 2.150424 3.392761 3.866564 25 H 1.084648 2.147202 3.391088 3.863814 3.392360 26 O 3.430485 4.612668 5.002900 4.384458 3.121909 27 H 3.231862 4.337351 4.831446 4.410835 3.334251 28 H 2.590121 3.979087 4.783112 4.555972 3.414321 21 22 23 24 25 21 H 0.000000 22 H 2.466885 0.000000 23 H 4.286863 2.479309 0.000000 24 H 4.949875 4.289590 2.479498 0.000000 25 H 4.289500 4.947267 4.286084 2.467953 0.000000 26 O 3.075409 5.127760 6.051336 5.469545 3.613722 27 H 3.509256 5.209397 5.835214 5.094694 3.333517 28 H 3.775053 5.513751 5.845594 4.648797 2.332655 26 27 28 26 O 0.000000 27 H 0.965522 0.000000 28 H 2.067615 2.335248 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 -0.642773 1.182487 -0.906844 2 6 0 0.607258 1.377789 -0.030255 3 6 0 1.673845 0.332302 -0.038141 4 6 0 1.623694 -0.806976 -0.850256 5 6 0 2.644691 -1.749328 -0.804819 6 6 0 3.730400 -1.561720 0.044912 7 6 0 3.792294 -0.428977 0.855491 8 6 0 2.770792 0.507455 0.816366 9 1 0 2.805951 1.388370 1.443391 10 1 0 4.638219 -0.278806 1.515126 11 1 0 4.527114 -2.295201 0.076022 12 1 0 2.591883 -2.629654 -1.433347 13 1 0 0.789802 -0.976477 -1.516678 14 8 0 0.707451 2.370894 0.664885 15 6 0 -1.610931 0.189602 -0.281718 16 6 0 -2.159501 -0.834009 -1.055151 17 6 0 -3.084992 -1.717918 -0.506568 18 6 0 -3.470601 -1.584373 0.823237 19 6 0 -2.929745 -0.562658 1.601352 20 6 0 -2.005283 0.318648 1.053154 21 1 0 -1.590815 1.112843 1.662303 22 1 0 -3.227275 -0.454471 2.637522 23 1 0 -4.189329 -2.271983 1.252576 24 1 0 -3.504451 -2.507184 -1.118823 25 1 0 -1.867528 -0.938945 -2.094478 26 8 0 -1.237149 2.470096 -1.074652 27 1 0 -2.045233 2.351315 -1.589553 28 1 0 -0.325652 0.798327 -1.880501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8533381 0.3613258 0.3061961 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 1007.2014021858 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= 1.28D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999813 -0.019051 -0.002671 -0.002201 Ang= -2.22 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= 14375163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 5.28D-15 for 1752 185. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 173. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2155 1445. Error on total polarization charges = 0.01764 SCF Done: E(RB3LYP) = -691.369991853 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000954430 0.000093392 0.000538186 2 6 -0.000158696 0.000499326 -0.000747874 3 6 0.000243513 -0.000854778 -0.000173708 4 6 -0.000014435 -0.000392283 0.000056396 5 6 -0.000058793 0.000136435 0.000075261 6 6 0.000021161 0.000061530 0.000012135 7 6 0.000024620 0.000162433 0.000016382 8 6 0.000077972 0.000277601 -0.000163251 9 1 -0.000044436 -0.000011215 0.000056856 10 1 0.000024616 -0.000212404 -0.000002724 11 1 0.000011924 -0.000031541 0.000010375 12 1 -0.000003700 0.000148418 -0.000016498 13 1 0.000157529 0.000217217 0.000094742 14 8 -0.000005597 0.000182310 0.000314627 15 6 0.000144331 -0.000097727 -0.000090776 16 6 -0.000015980 -0.000078713 -0.000015681 17 6 0.000025636 0.000067160 0.000022496 18 6 -0.000027712 -0.000020875 0.000033984 19 6 -0.000011575 -0.000070196 0.000053137 20 6 0.000154784 0.000208962 -0.000244161 21 1 -0.000145841 -0.000090233 0.000068950 22 1 0.000013470 0.000000493 0.000008334 23 1 -0.000016389 -0.000000917 0.000002199 24 1 -0.000006248 0.000001096 -0.000012986 25 1 0.000010805 -0.000057062 0.000067626 26 8 0.000649147 -0.000311577 0.000038143 27 1 0.000067726 -0.000059338 0.000068263 28 1 -0.000163401 0.000232484 -0.000070432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954430 RMS 0.000226969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795612 RMS 0.000147858 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 3 4 5 6 DE= -1.87D-04 DEPred=-1.02D-04 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 7.1352D-01 8.1218D-01 Trust test= 1.83D+00 RLast= 2.71D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00102 0.00480 0.00736 0.01364 0.01486 Eigenvalues --- 0.01791 0.02088 0.02153 0.02165 0.02172 Eigenvalues --- 0.02176 0.02183 0.02184 0.02185 0.02189 Eigenvalues --- 0.02196 0.02199 0.02203 0.02205 0.02211 Eigenvalues --- 0.02227 0.02469 0.04320 0.06244 0.06372 Eigenvalues --- 0.08278 0.15987 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16035 0.16076 0.18655 0.19038 0.21999 Eigenvalues --- 0.22001 0.22005 0.22049 0.23484 0.23591 Eigenvalues --- 0.24906 0.25001 0.25561 0.28728 0.30089 Eigenvalues --- 0.32335 0.34524 0.35274 0.35474 0.35580 Eigenvalues --- 0.35586 0.35587 0.35589 0.35605 0.35614 Eigenvalues --- 0.35636 0.35755 0.38839 0.42217 0.42394 Eigenvalues --- 0.42445 0.42519 0.45895 0.46235 0.46295 Eigenvalues --- 0.46610 0.46936 0.47028 0.47198 0.47571 Eigenvalues --- 0.50069 0.54338 0.97320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.87644365D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.82122 -0.19263 -0.62859 Iteration 1 RMS(Cart)= 0.10022630 RMS(Int)= 0.00261676 Iteration 2 RMS(Cart)= 0.00531972 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00002034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90866 -0.00045 -0.00143 -0.00121 -0.00264 2.90602 R2 2.87458 0.00018 -0.00195 0.00104 -0.00092 2.87366 R3 2.69866 -0.00080 0.00250 -0.00244 0.00006 2.69871 R4 2.06677 0.00005 -0.00108 0.00058 -0.00050 2.06627 R5 2.82241 0.00035 -0.00257 0.00188 -0.00069 2.82173 R6 2.29858 0.00015 -0.00018 0.00034 0.00016 2.29874 R7 2.64562 0.00009 0.00097 -0.00016 0.00082 2.64644 R8 2.64842 -0.00001 -0.00028 0.00014 -0.00014 2.64828 R9 2.62701 0.00004 -0.00027 0.00016 -0.00011 2.62690 R10 2.04250 -0.00008 0.00039 -0.00021 0.00018 2.04268 R11 2.62937 -0.00006 0.00008 -0.00014 -0.00006 2.62931 R12 2.04650 0.00000 -0.00009 0.00004 -0.00005 2.04645 R13 2.63478 -0.00011 0.00028 -0.00029 -0.00002 2.63476 R14 2.04730 0.00001 -0.00002 0.00005 0.00004 2.04733 R15 2.61978 0.00002 -0.00040 0.00016 -0.00024 2.61953 R16 2.04690 -0.00000 -0.00002 0.00000 -0.00002 2.04688 R17 2.04441 0.00007 -0.00009 0.00020 0.00011 2.04452 R18 2.63677 -0.00001 0.00042 -0.00015 0.00026 2.63703 R19 2.64160 -0.00007 0.00012 -0.00024 -0.00012 2.64148 R20 2.63125 -0.00002 -0.00006 -0.00006 -0.00011 2.63114 R21 2.04969 -0.00006 0.00001 -0.00017 -0.00016 2.04953 R22 2.62863 0.00004 -0.00005 0.00014 0.00010 2.62872 R23 2.04732 0.00001 0.00000 0.00001 0.00002 2.04734 R24 2.63337 -0.00006 -0.00008 -0.00012 -0.00020 2.63317 R25 2.04729 -0.00000 0.00000 -0.00001 -0.00001 2.04728 R26 2.62655 -0.00000 -0.00000 0.00001 0.00001 2.62656 R27 2.04743 -0.00001 0.00000 -0.00001 -0.00001 2.04742 R28 2.04719 0.00014 -0.00020 0.00048 0.00028 2.04746 R29 1.82457 -0.00006 0.00005 -0.00014 -0.00008 1.82449 A1 1.94515 -0.00019 -0.00509 0.00167 -0.00343 1.94172 A2 1.86558 0.00041 0.00228 0.00221 0.00451 1.87009 A3 1.89241 -0.00008 0.00273 -0.00201 0.00071 1.89312 A4 1.95186 -0.00016 0.00387 -0.00185 0.00202 1.95388 A5 1.89772 0.00015 -0.00190 0.00067 -0.00123 1.89648 A6 1.91004 -0.00013 -0.00183 -0.00075 -0.00258 1.90746 A7 2.08075 0.00005 -0.00435 0.00111 -0.00337 2.07738 A8 2.08974 0.00029 0.00095 0.00109 0.00190 2.09165 A9 2.11264 -0.00034 0.00350 -0.00210 0.00127 2.11391 A10 2.14971 0.00061 -0.00387 0.00332 -0.00057 2.14914 A11 2.05810 -0.00042 0.00346 -0.00243 0.00101 2.05911 A12 2.07536 -0.00019 0.00042 -0.00084 -0.00042 2.07494 A13 2.10176 0.00001 0.00011 0.00004 0.00014 2.10190 A14 2.10938 0.00017 0.00044 0.00093 0.00134 2.11072 A15 2.07201 -0.00018 -0.00053 -0.00088 -0.00144 2.07057 A16 2.09630 0.00010 -0.00087 0.00075 -0.00012 2.09618 A17 2.09007 -0.00006 0.00099 -0.00066 0.00033 2.09040 A18 2.09681 -0.00004 -0.00012 -0.00009 -0.00020 2.09661 A19 2.09350 -0.00007 0.00083 -0.00066 0.00017 2.09367 A20 2.09448 0.00005 -0.00039 0.00037 -0.00002 2.09447 A21 2.09520 0.00003 -0.00044 0.00029 -0.00015 2.09505 A22 2.09400 -0.00000 -0.00005 -0.00002 -0.00008 2.09392 A23 2.09595 -0.00001 -0.00026 0.00001 -0.00024 2.09571 A24 2.09323 0.00002 0.00031 0.00001 0.00033 2.09355 A25 2.10542 0.00015 -0.00043 0.00078 0.00035 2.10577 A26 2.07212 -0.00005 -0.00064 0.00008 -0.00056 2.07155 A27 2.10565 -0.00011 0.00107 -0.00085 0.00021 2.10586 A28 2.09586 0.00020 -0.00437 0.00164 -0.00273 2.09312 A29 2.10799 -0.00013 0.00447 -0.00140 0.00307 2.11106 A30 2.07846 -0.00007 -0.00006 -0.00025 -0.00031 2.07814 A31 2.10439 0.00003 0.00015 0.00005 0.00021 2.10460 A32 2.09011 -0.00001 -0.00018 -0.00011 -0.00029 2.08982 A33 2.08866 -0.00002 0.00003 0.00007 0.00010 2.08876 A34 2.09435 0.00001 -0.00025 0.00012 -0.00013 2.09422 A35 2.09112 0.00000 0.00028 -0.00010 0.00018 2.09129 A36 2.09772 -0.00001 -0.00002 -0.00002 -0.00004 2.09767 A37 2.09049 -0.00002 0.00021 -0.00014 0.00007 2.09056 A38 2.09651 0.00003 -0.00017 0.00020 0.00003 2.09654 A39 2.09619 -0.00001 -0.00005 -0.00006 -0.00010 2.09608 A40 2.09765 -0.00003 0.00012 -0.00017 -0.00005 2.09759 A41 2.09513 0.00002 -0.00009 0.00012 0.00003 2.09517 A42 2.09040 0.00001 -0.00003 0.00005 0.00002 2.09042 A43 2.10103 0.00008 -0.00017 0.00039 0.00022 2.10126 A44 2.09059 0.00007 0.00011 0.00064 0.00075 2.09134 A45 2.09155 -0.00016 0.00006 -0.00103 -0.00098 2.09058 A46 1.87558 -0.00017 0.00004 -0.00125 -0.00121 1.87437 D1 1.34898 -0.00015 -0.05439 -0.00994 -0.06431 1.28467 D2 -1.78162 -0.00002 -0.03103 -0.02039 -0.05143 -1.83305 D3 -2.79668 -0.00020 -0.05119 -0.00975 -0.06094 -2.85761 D4 0.35591 -0.00007 -0.02784 -0.02020 -0.04806 0.30786 D5 -0.73915 -0.00017 -0.05070 -0.01048 -0.06117 -0.80033 D6 2.41344 -0.00004 -0.02735 -0.02094 -0.04829 2.36515 D7 -2.31368 0.00023 -0.03271 0.02585 -0.00687 -2.32055 D8 0.87338 0.00022 -0.03371 0.02634 -0.00738 0.86599 D9 1.88240 -0.00005 -0.03478 0.02315 -0.01163 1.87077 D10 -1.21373 -0.00006 -0.03579 0.02364 -0.01215 -1.22588 D11 -0.22869 0.00011 -0.03369 0.02482 -0.00886 -0.23756 D12 2.95836 0.00010 -0.03469 0.02531 -0.00938 2.94898 D13 -3.09666 0.00006 0.00683 -0.00105 0.00578 -3.09088 D14 -0.96333 -0.00001 0.00441 0.00136 0.00578 -0.95755 D15 1.14060 -0.00000 0.00330 0.00050 0.00380 1.14439 D16 0.04604 0.00033 0.15218 0.00217 0.15437 0.20042 D17 -3.09100 0.00015 0.16133 -0.01157 0.14977 -2.94123 D18 -3.10669 0.00020 0.12854 0.01279 0.14132 -2.96537 D19 0.03944 0.00003 0.13769 -0.00095 0.13672 0.17616 D20 -3.13372 -0.00023 0.00558 -0.01398 -0.00843 3.14104 D21 -0.00165 0.00001 0.00636 -0.00282 0.00354 0.00189 D22 0.00328 -0.00006 -0.00366 -0.00012 -0.00378 -0.00050 D23 3.13536 0.00018 -0.00288 0.01105 0.00818 -3.13964 D24 3.14043 0.00008 -0.00574 0.00700 0.00124 -3.14152 D25 -0.00320 0.00016 -0.00451 0.01060 0.00607 0.00287 D26 0.00318 -0.00008 0.00298 -0.00615 -0.00316 0.00001 D27 -3.14045 -0.00001 0.00421 -0.00255 0.00167 -3.13878 D28 -0.00676 0.00014 0.00201 0.00549 0.00749 0.00073 D29 3.13508 0.00015 0.00025 0.00653 0.00678 -3.14132 D30 -3.13904 -0.00009 0.00124 -0.00545 -0.00421 3.13994 D31 0.00281 -0.00009 -0.00052 -0.00441 -0.00493 -0.00212 D32 0.00378 -0.00009 0.00040 -0.00466 -0.00426 -0.00048 D33 -3.13726 -0.00009 -0.00042 -0.00398 -0.00440 3.14153 D34 -3.13807 -0.00010 0.00216 -0.00571 -0.00354 3.14157 D35 0.00408 -0.00010 0.00135 -0.00503 -0.00368 0.00040 D36 0.00266 -0.00005 -0.00108 -0.00157 -0.00265 0.00000 D37 -3.13761 -0.00007 0.00023 -0.00296 -0.00273 -3.14035 D38 -3.13949 -0.00005 -0.00026 -0.00225 -0.00251 3.14118 D39 0.00342 -0.00007 0.00105 -0.00364 -0.00259 0.00083 D40 -0.00615 0.00013 -0.00063 0.00702 0.00638 0.00023 D41 3.13751 0.00006 -0.00188 0.00335 0.00146 3.13897 D42 3.13412 0.00016 -0.00194 0.00840 0.00646 3.14058 D43 -0.00540 0.00008 -0.00319 0.00473 0.00154 -0.00386 D44 -3.09931 -0.00002 0.00044 -0.00005 0.00040 -3.09891 D45 0.03568 0.00002 0.00092 0.00208 0.00300 0.03869 D46 -0.00241 -0.00001 0.00155 -0.00056 0.00099 -0.00142 D47 3.13258 0.00003 0.00203 0.00157 0.00360 3.13618 D48 3.09822 0.00003 -0.00086 0.00055 -0.00031 3.09790 D49 -0.03888 0.00003 -0.00073 0.00086 0.00013 -0.03875 D50 0.00164 0.00002 -0.00174 0.00098 -0.00076 0.00088 D51 -3.13546 0.00002 -0.00161 0.00129 -0.00031 -3.13577 D52 0.00047 0.00000 -0.00034 0.00002 -0.00032 0.00016 D53 3.13971 0.00001 0.00052 0.00018 0.00071 3.14041 D54 -3.13453 -0.00004 -0.00081 -0.00210 -0.00292 -3.13744 D55 0.00471 -0.00003 0.00004 -0.00194 -0.00190 0.00281 D56 0.00225 -0.00000 -0.00070 0.00010 -0.00060 0.00166 D57 -3.13985 -0.00000 0.00010 0.00006 0.00016 -3.13969 D58 -3.13697 -0.00000 -0.00156 -0.00006 -0.00162 -3.13859 D59 0.00411 -0.00001 -0.00076 -0.00010 -0.00087 0.00324 D60 -0.00302 0.00001 0.00051 0.00032 0.00083 -0.00220 D61 3.14126 -0.00000 0.00088 -0.00020 0.00068 -3.14125 D62 3.13908 0.00001 -0.00029 0.00037 0.00007 3.13915 D63 0.00018 0.00000 0.00008 -0.00015 -0.00007 0.00010 D64 0.00107 -0.00001 0.00072 -0.00087 -0.00014 0.00093 D65 3.13816 -0.00002 0.00059 -0.00118 -0.00059 3.13758 D66 3.13998 -0.00001 0.00035 -0.00035 -0.00000 3.13998 D67 -0.00611 -0.00001 0.00022 -0.00066 -0.00044 -0.00655 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.531746 0.001800 NO RMS Displacement 0.100862 0.001200 NO Predicted change in Energy=-9.797693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111495 0.040811 -0.100055 2 6 0 0.058188 0.143658 1.433377 3 6 0 1.334805 0.104745 2.206914 4 6 0 2.596231 0.212688 1.608272 5 6 0 3.749377 0.170005 2.383383 6 6 0 3.657375 0.018386 3.763403 7 6 0 2.406735 -0.090342 4.370058 8 6 0 1.256354 -0.047292 3.597843 9 1 0 0.280347 -0.133037 4.056752 10 1 0 2.332869 -0.207275 5.444351 11 1 0 4.557136 -0.014741 4.365974 12 1 0 4.719355 0.254731 1.909346 13 1 0 2.695228 0.332767 0.538594 14 8 0 -1.016203 0.229643 1.997306 15 6 0 0.435129 -1.376360 -0.546533 16 6 0 1.409615 -1.593716 -1.521434 17 6 0 1.681279 -2.881100 -1.976898 18 6 0 0.978429 -3.964403 -1.459687 19 6 0 0.002271 -3.755600 -0.487516 20 6 0 -0.267686 -2.470114 -0.033081 21 1 0 -1.030683 -2.314820 0.720330 22 1 0 -0.547511 -4.596283 -0.081498 23 1 0 1.189285 -4.967221 -1.811251 24 1 0 2.439698 -3.035566 -2.734990 25 1 0 1.957948 -0.752358 -1.930975 26 8 0 -1.153415 0.480923 -0.595808 27 1 0 -1.140341 0.374214 -1.555282 28 1 0 0.895253 0.710192 -0.465055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537801 0.000000 3 C 2.612026 1.493193 0.000000 4 C 3.020238 2.544998 1.400435 0.000000 5 C 4.406625 3.811572 2.421891 1.390095 0.000000 6 C 5.244052 4.289390 2.797222 2.410056 1.391369 7 C 5.026653 3.767562 2.422042 2.784815 2.411916 8 C 3.872069 2.481326 1.401412 2.412727 2.781599 9 H 4.163866 2.647265 2.142504 3.387904 3.863439 10 H 5.978000 4.624418 3.402130 3.867975 3.393871 11 H 6.301763 5.372686 3.880623 3.391429 2.148784 12 H 5.031484 4.686722 3.400915 2.144777 1.082935 13 H 2.677459 2.791125 2.164726 1.080940 2.130955 14 O 2.388783 1.216440 2.363635 3.633361 4.781565 15 C 1.520676 2.524398 3.253392 3.440730 4.686138 16 C 2.525295 3.684526 4.097676 3.803448 4.881885 17 C 3.811079 4.838756 5.151659 4.823081 5.709494 18 C 4.317628 5.108114 5.488982 5.429341 6.288136 19 C 3.817695 4.347088 4.892634 5.183461 6.139482 20 C 2.540277 3.014713 3.770338 4.253644 5.380178 21 H 2.743465 2.781760 3.695911 4.509018 5.638180 22 H 4.683725 5.012860 5.556942 5.988710 6.874328 23 H 5.400945 6.158578 6.472377 6.364283 7.109157 24 H 4.671992 5.757981 5.958587 5.425826 6.179700 25 H 2.718598 3.966207 4.271424 3.723573 4.761687 26 O 1.428098 2.387324 3.766695 4.357724 5.745399 27 H 1.948316 3.228267 4.511438 4.898585 6.282047 28 H 1.093423 2.150740 2.774741 2.727548 4.068344 6 7 8 9 10 6 C 0.000000 7 C 1.394257 0.000000 8 C 2.407618 1.386198 0.000000 9 H 3.393125 2.149770 1.081915 0.000000 10 H 2.151935 1.083160 2.143378 2.478666 0.000000 11 H 1.083401 2.151733 3.389136 4.289584 2.479381 12 H 2.149695 3.394464 3.864533 4.946363 4.290108 13 H 3.379935 3.865536 3.402030 4.292559 4.948677 14 O 5.000606 4.177182 2.793372 2.460467 4.825898 15 C 5.559113 5.451049 4.429073 4.770749 6.392094 16 C 5.964965 6.161498 5.349946 5.875797 7.162177 17 C 6.727780 6.971259 6.268075 6.776385 7.915102 18 C 7.093661 7.143831 6.403093 6.752613 7.975980 19 C 6.758186 6.543056 5.658130 5.818133 7.294474 20 C 6.001002 5.674810 4.623459 4.742257 6.471907 21 H 6.056570 5.484948 4.318831 4.196509 6.170219 22 H 7.332087 6.989093 6.122484 6.142559 7.622007 23 H 7.875564 7.967102 7.312216 7.656955 8.752636 24 H 7.282752 7.691367 7.101750 7.695143 8.655187 25 H 5.992332 6.351590 5.617578 6.249063 7.404939 26 O 6.508484 6.136842 4.865460 4.907029 7.007946 27 H 7.171688 6.921503 5.698817 5.811246 7.835571 28 H 5.097820 5.128718 4.148652 4.640677 6.150574 11 12 13 14 15 11 H 0.000000 12 H 2.476681 0.000000 13 H 4.270398 2.445842 0.000000 14 O 6.060727 5.736287 3.989135 0.000000 15 C 6.555736 5.200615 3.034248 3.340169 0.000000 16 C 6.860148 5.112865 3.099654 4.646587 1.395456 17 C 7.531174 5.845188 4.205321 5.722537 2.421379 18 C 7.895903 6.568561 5.040455 5.789592 2.797676 19 C 7.635259 6.639170 5.001966 4.805600 2.419014 20 C 6.975632 6.005695 4.118472 3.459976 1.397812 21 H 7.057252 6.409312 4.574403 2.846958 2.152732 22 H 8.174837 7.432070 5.932572 5.275478 3.398492 23 H 8.603928 7.319359 5.989951 6.810043 3.881049 24 H 8.002038 6.131292 4.703967 6.708164 3.400089 25 H 6.852111 4.836080 2.796399 5.024072 2.150590 26 O 7.581249 6.388770 4.015080 2.608871 2.444463 27 H 8.226408 6.808374 4.370082 3.557695 2.562067 28 H 6.105223 4.524265 2.095154 3.154016 2.138236 16 17 18 19 20 16 C 0.000000 17 C 1.392338 0.000000 18 C 2.410371 1.391061 0.000000 19 C 2.779090 2.408750 1.393413 0.000000 20 C 2.407614 2.783128 2.412656 1.389915 0.000000 21 H 3.391246 3.866582 3.392658 2.145165 1.083471 22 H 3.862533 3.391445 2.151086 1.083448 2.145051 23 H 3.393092 2.149744 1.083376 2.151581 3.394142 24 H 2.147724 1.083403 2.150452 3.392733 3.866520 25 H 1.084563 2.147136 3.390988 3.863639 3.392069 26 O 3.424913 4.609348 5.005193 4.392660 3.132059 27 H 3.221206 4.328552 4.829277 4.415999 3.341978 28 H 2.586213 3.975032 4.779963 4.554253 3.413704 21 22 23 24 25 21 H 0.000000 22 H 2.466062 0.000000 23 H 4.286303 2.479132 0.000000 24 H 4.949976 4.289554 2.479540 0.000000 25 H 4.289828 4.947085 4.286052 2.468108 0.000000 26 O 3.092484 5.139033 6.053744 5.463721 3.603364 27 H 3.524392 5.218173 5.832975 5.082812 3.318087 28 H 3.776912 5.512473 5.842236 4.644202 2.327508 26 27 28 26 O 0.000000 27 H 0.965478 0.000000 28 H 2.065599 2.333478 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 -0.666123 1.239791 -0.875183 2 6 0 0.600541 1.423000 -0.022640 3 6 0 1.649684 0.360756 -0.046321 4 6 0 1.657848 -0.686561 -0.975987 5 6 0 2.663485 -1.645843 -0.947057 6 6 0 3.671200 -1.571810 0.009466 7 6 0 3.672873 -0.533626 0.940123 8 6 0 2.670709 0.423659 0.911545 9 1 0 2.659877 1.232600 1.629901 10 1 0 4.457085 -0.473510 1.684861 11 1 0 4.454158 -2.320334 0.030604 12 1 0 2.659537 -2.451028 -1.671218 13 1 0 0.887608 -0.766115 -1.730197 14 8 0 0.722336 2.411428 0.675859 15 6 0 -1.591852 0.196250 -0.269788 16 6 0 -2.142564 -0.798822 -1.078397 17 6 0 -3.031484 -1.730559 -0.548972 18 6 0 -3.377853 -1.674294 0.797102 19 6 0 -2.834020 -0.682444 1.610783 20 6 0 -1.946242 0.246791 1.081409 21 1 0 -1.530167 1.017543 1.719163 22 1 0 -3.100585 -0.634838 2.659847 23 1 0 -4.067952 -2.399257 1.211703 24 1 0 -3.452529 -2.497245 -1.188250 25 1 0 -1.879020 -0.845036 -2.129437 26 8 0 -1.295214 2.517995 -0.974700 27 1 0 -2.115107 2.398339 -1.470286 28 1 0 -0.367082 0.905765 -1.872466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8271257 0.3705975 0.3131223 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 1008.8434366397 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= 1.46D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999747 -0.022136 -0.000826 -0.003925 Ang= -2.58 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= 14178828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 527 472. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 157. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 527 472. Error on total polarization charges = 0.01757 SCF Done: E(RB3LYP) = -691.370089424 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.001456126 0.000137512 0.000596394 2 6 -0.000674709 0.000429801 -0.000826786 3 6 0.000870635 -0.000588241 -0.000271107 4 6 -0.000094876 -0.000334479 0.000060084 5 6 -0.000153446 0.000026723 0.000242507 6 6 0.000043597 0.000060343 0.000138511 7 6 0.000233845 0.000194044 0.000056476 8 6 -0.000310657 0.000321888 -0.000352221 9 1 -0.000055902 0.000024148 0.000166772 10 1 -0.000010554 -0.000199242 -0.000018737 11 1 0.000002945 -0.000028093 0.000005001 12 1 -0.000008710 0.000152001 -0.000044216 13 1 -0.000048604 0.000164140 0.000043705 14 8 0.000218956 0.000006619 0.000523551 15 6 0.000452741 -0.000157908 -0.000753396 16 6 0.000084115 -0.000238592 0.000165016 17 6 0.000014805 0.000015265 0.000051159 18 6 0.000033829 -0.000032149 -0.000001079 19 6 -0.000048615 -0.000054339 0.000057365 20 6 -0.000020715 0.000426021 -0.000217372 21 1 -0.000154369 -0.000086295 0.000091471 22 1 0.000008291 0.000011517 0.000014315 23 1 -0.000020038 -0.000006156 -0.000000897 24 1 -0.000021157 0.000007277 -0.000022318 25 1 -0.000026764 -0.000031533 -0.000003089 26 8 0.000969865 -0.000511752 0.000253478 27 1 0.000008952 0.000020394 0.000038973 28 1 0.000162664 0.000271086 0.000006440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456126 RMS 0.000320763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119768 RMS 0.000199647 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 5 6 7 DE= -9.76D-05 DEPred=-9.80D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.2000D+00 9.7265D-01 Trust test= 9.96D-01 RLast= 3.24D-01 DXMaxT set to 9.73D-01 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00127 0.00508 0.00732 0.01365 0.01486 Eigenvalues --- 0.01803 0.02089 0.02153 0.02165 0.02172 Eigenvalues --- 0.02176 0.02184 0.02185 0.02186 0.02189 Eigenvalues --- 0.02196 0.02199 0.02203 0.02205 0.02211 Eigenvalues --- 0.02228 0.02455 0.04344 0.06214 0.06397 Eigenvalues --- 0.08271 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16024 Eigenvalues --- 0.16048 0.16116 0.18642 0.18977 0.21999 Eigenvalues --- 0.22001 0.22009 0.22055 0.23488 0.23597 Eigenvalues --- 0.24911 0.25016 0.26699 0.28724 0.30167 Eigenvalues --- 0.32325 0.34605 0.35274 0.35474 0.35580 Eigenvalues --- 0.35586 0.35588 0.35589 0.35612 0.35614 Eigenvalues --- 0.35637 0.35765 0.38843 0.42305 0.42395 Eigenvalues --- 0.42444 0.42715 0.45950 0.46267 0.46321 Eigenvalues --- 0.46610 0.46941 0.47028 0.47198 0.47577 Eigenvalues --- 0.50292 0.54338 0.97322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.63855732D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46007 -1.98758 2.20713 -0.67962 Iteration 1 RMS(Cart)= 0.05405325 RMS(Int)= 0.00053113 Iteration 2 RMS(Cart)= 0.00127611 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90602 -0.00027 -0.00111 0.00135 0.00024 2.90626 R2 2.87366 0.00037 0.00121 -0.00024 0.00098 2.87464 R3 2.69871 -0.00112 -0.00171 -0.00015 -0.00186 2.69685 R4 2.06627 0.00028 0.00190 -0.00124 0.00066 2.06693 R5 2.82173 0.00044 -0.00131 0.00190 0.00059 2.82232 R6 2.29874 0.00005 -0.00021 -0.00001 -0.00022 2.29851 R7 2.64644 -0.00026 -0.00164 0.00069 -0.00095 2.64549 R8 2.64828 -0.00004 -0.00037 0.00021 -0.00017 2.64812 R9 2.62690 0.00010 0.00002 0.00017 0.00019 2.62709 R10 2.04268 -0.00003 0.00072 -0.00056 0.00016 2.04284 R11 2.62931 -0.00001 0.00039 -0.00030 0.00009 2.62939 R12 2.04645 0.00003 0.00006 0.00003 0.00009 2.04654 R13 2.63476 -0.00014 0.00004 -0.00017 -0.00012 2.63464 R14 2.04733 0.00001 0.00000 -0.00003 -0.00003 2.04730 R15 2.61953 0.00020 0.00027 0.00030 0.00057 2.62011 R16 2.04688 0.00000 0.00000 0.00002 0.00002 2.04689 R17 2.04452 0.00012 0.00015 0.00010 0.00025 2.04477 R18 2.63703 -0.00004 -0.00021 0.00000 -0.00021 2.63682 R19 2.64148 -0.00014 -0.00010 -0.00010 -0.00020 2.64128 R20 2.63114 0.00002 -0.00002 0.00021 0.00020 2.63133 R21 2.04953 -0.00004 -0.00020 0.00023 0.00003 2.04956 R22 2.62872 0.00003 -0.00003 -0.00002 -0.00005 2.62867 R23 2.04734 -0.00000 0.00000 -0.00003 -0.00002 2.04731 R24 2.63317 -0.00001 0.00008 0.00009 0.00017 2.63334 R25 2.04728 0.00000 -0.00005 0.00007 0.00002 2.04731 R26 2.62656 -0.00001 -0.00001 -0.00006 -0.00007 2.62649 R27 2.04742 -0.00001 -0.00004 0.00003 -0.00000 2.04742 R28 2.04746 0.00016 0.00023 -0.00008 0.00015 2.04762 R29 1.82449 -0.00004 -0.00008 0.00010 0.00002 1.82451 A1 1.94172 0.00023 0.00269 -0.00240 0.00029 1.94201 A2 1.87009 0.00022 -0.00280 0.00262 -0.00019 1.86990 A3 1.89312 -0.00030 -0.00492 0.00305 -0.00187 1.89125 A4 1.95388 -0.00034 -0.00222 0.00238 0.00015 1.95403 A5 1.89648 0.00013 0.00221 -0.00193 0.00026 1.89675 A6 1.90746 0.00005 0.00494 -0.00366 0.00129 1.90875 A7 2.07738 -0.00009 -0.00348 0.00227 -0.00125 2.07613 A8 2.09165 0.00070 0.00296 0.00014 0.00305 2.09470 A9 2.11391 -0.00060 0.00065 -0.00235 -0.00174 2.11217 A10 2.14914 0.00055 -0.00155 0.00174 0.00017 2.14931 A11 2.05911 -0.00053 -0.00025 -0.00062 -0.00089 2.05822 A12 2.07494 -0.00002 0.00184 -0.00112 0.00071 2.07565 A13 2.10190 -0.00004 -0.00108 0.00062 -0.00039 2.10151 A14 2.11072 -0.00002 -0.00170 0.00034 -0.00127 2.10945 A15 2.07057 0.00006 0.00257 -0.00100 0.00165 2.07222 A16 2.09618 0.00016 0.00032 0.00003 0.00035 2.09653 A17 2.09040 -0.00014 -0.00077 0.00023 -0.00054 2.08986 A18 2.09661 -0.00002 0.00045 -0.00026 0.00018 2.09679 A19 2.09367 -0.00014 -0.00014 -0.00022 -0.00035 2.09332 A20 2.09447 0.00007 0.00012 0.00000 0.00011 2.09458 A21 2.09505 0.00007 0.00003 0.00021 0.00023 2.09528 A22 2.09392 0.00000 -0.00001 0.00017 0.00017 2.09409 A23 2.09571 0.00001 0.00047 -0.00034 0.00012 2.09583 A24 2.09355 -0.00002 -0.00046 0.00017 -0.00029 2.09326 A25 2.10577 0.00004 -0.00104 0.00051 -0.00050 2.10527 A26 2.07155 0.00011 0.00116 -0.00001 0.00116 2.07271 A27 2.10586 -0.00015 -0.00014 -0.00051 -0.00065 2.10521 A28 2.09312 0.00080 0.00287 0.00129 0.00416 2.09728 A29 2.11106 -0.00079 -0.00291 -0.00150 -0.00441 2.10665 A30 2.07814 -0.00001 0.00009 0.00021 0.00030 2.07844 A31 2.10460 -0.00002 -0.00004 -0.00027 -0.00032 2.10427 A32 2.08982 0.00002 -0.00008 0.00048 0.00040 2.09022 A33 2.08876 0.00000 0.00013 -0.00022 -0.00009 2.08867 A34 2.09422 0.00002 0.00005 0.00014 0.00019 2.09441 A35 2.09129 -0.00001 -0.00012 -0.00001 -0.00013 2.09117 A36 2.09767 -0.00001 0.00007 -0.00013 -0.00007 2.09761 A37 2.09056 -0.00004 -0.00003 -0.00007 -0.00010 2.09046 A38 2.09654 0.00004 -0.00001 0.00012 0.00010 2.09665 A39 2.09608 0.00000 0.00005 -0.00005 -0.00000 2.09608 A40 2.09759 -0.00003 -0.00007 0.00001 -0.00006 2.09754 A41 2.09517 0.00003 0.00005 0.00008 0.00013 2.09530 A42 2.09042 0.00000 0.00002 -0.00009 -0.00008 2.09034 A43 2.10126 0.00008 0.00002 -0.00003 -0.00001 2.10125 A44 2.09134 0.00008 0.00013 -0.00011 0.00001 2.09135 A45 2.09058 -0.00015 -0.00014 0.00014 0.00000 2.09058 A46 1.87437 -0.00000 -0.00096 0.00257 0.00161 1.87598 D1 1.28467 0.00012 0.04638 0.00194 0.04832 1.33299 D2 -1.83305 0.00012 0.04560 -0.00093 0.04468 -1.78837 D3 -2.85761 -0.00002 0.04342 0.00513 0.04857 -2.80905 D4 0.30786 -0.00001 0.04265 0.00226 0.04492 0.35278 D5 -0.80033 0.00001 0.04518 0.00383 0.04900 -0.75132 D6 2.36515 0.00001 0.04441 0.00097 0.04536 2.41051 D7 -2.32055 0.00025 0.02288 0.00486 0.02775 -2.29279 D8 0.86599 0.00025 0.02162 0.00473 0.02636 0.89235 D9 1.87077 0.00005 0.02612 0.00156 0.02769 1.89846 D10 -1.22588 0.00005 0.02486 0.00143 0.02629 -1.19959 D11 -0.23756 0.00011 0.01988 0.00593 0.02580 -0.21176 D12 2.94898 0.00011 0.01861 0.00580 0.02440 2.97338 D13 -3.09088 -0.00015 -0.00404 -0.00017 -0.00419 -3.09507 D14 -0.95755 0.00007 -0.00391 0.00007 -0.00386 -0.96141 D15 1.14439 0.00005 0.00075 -0.00329 -0.00256 1.14183 D16 0.20042 0.00013 -0.05844 0.00060 -0.05784 0.14257 D17 -2.94123 -0.00008 -0.06079 -0.00197 -0.06275 -3.00399 D18 -2.96537 0.00015 -0.05763 0.00354 -0.05409 -3.01946 D19 0.17616 -0.00006 -0.05998 0.00097 -0.05901 0.11716 D20 3.14104 -0.00024 0.00659 -0.01180 -0.00522 3.13582 D21 0.00189 -0.00004 -0.00778 0.00535 -0.00248 -0.00059 D22 -0.00050 -0.00003 0.00895 -0.00922 -0.00026 -0.00075 D23 -3.13964 0.00017 -0.00542 0.00793 0.00248 -3.13717 D24 -3.14152 0.00012 0.00110 0.00294 0.00401 -3.13752 D25 0.00287 0.00015 -0.00282 0.00533 0.00249 0.00536 D26 0.00001 -0.00008 -0.00118 0.00049 -0.00069 -0.00068 D27 -3.13878 -0.00005 -0.00509 0.00287 -0.00220 -3.14099 D28 0.00073 0.00010 -0.01034 0.01117 0.00083 0.00157 D29 -3.14132 0.00013 -0.00808 0.01021 0.00214 -3.13918 D30 3.13994 -0.00009 0.00379 -0.00559 -0.00185 3.13809 D31 -0.00212 -0.00007 0.00605 -0.00655 -0.00054 -0.00266 D32 -0.00048 -0.00007 0.00386 -0.00431 -0.00046 -0.00094 D33 3.14153 -0.00006 0.00430 -0.00446 -0.00016 3.14137 D34 3.14157 -0.00010 0.00159 -0.00334 -0.00177 3.13980 D35 0.00040 -0.00009 0.00203 -0.00349 -0.00147 -0.00107 D36 0.00000 -0.00003 0.00390 -0.00439 -0.00049 -0.00049 D37 -3.14035 -0.00006 0.00089 -0.00116 -0.00026 -3.14061 D38 3.14118 -0.00004 0.00346 -0.00424 -0.00079 3.14039 D39 0.00083 -0.00006 0.00045 -0.00101 -0.00056 0.00027 D40 0.00023 0.00011 -0.00522 0.00628 0.00107 0.00130 D41 3.13897 0.00008 -0.00124 0.00385 0.00261 3.14158 D42 3.14058 0.00013 -0.00222 0.00306 0.00084 3.14142 D43 -0.00386 0.00010 0.00176 0.00062 0.00238 -0.00148 D44 -3.09891 0.00001 -0.00127 0.00014 -0.00113 -3.10004 D45 0.03869 -0.00000 0.00005 -0.00466 -0.00461 0.03407 D46 -0.00142 -0.00001 -0.00011 0.00023 0.00012 -0.00130 D47 3.13618 -0.00002 0.00122 -0.00458 -0.00336 3.13282 D48 3.09790 0.00004 0.00079 0.00085 0.00164 3.09954 D49 -0.03875 0.00003 0.00062 0.00063 0.00125 -0.03750 D50 0.00088 0.00002 -0.00053 0.00069 0.00016 0.00104 D51 -3.13577 0.00001 -0.00070 0.00047 -0.00023 -3.13601 D52 0.00016 -0.00000 0.00086 -0.00139 -0.00053 -0.00037 D53 3.14041 -0.00002 -0.00028 -0.00158 -0.00186 3.13855 D54 -3.13744 0.00001 -0.00046 0.00341 0.00295 -3.13449 D55 0.00281 -0.00001 -0.00160 0.00322 0.00162 0.00443 D56 0.00166 0.00001 -0.00097 0.00162 0.00065 0.00231 D57 -3.13969 -0.00001 -0.00070 0.00019 -0.00050 -3.14020 D58 -3.13859 0.00003 0.00017 0.00181 0.00199 -3.13661 D59 0.00324 0.00001 0.00045 0.00038 0.00083 0.00407 D60 -0.00220 0.00000 0.00034 -0.00071 -0.00037 -0.00257 D61 -3.14125 -0.00000 0.00059 -0.00086 -0.00027 -3.14152 D62 3.13915 0.00002 0.00006 0.00072 0.00078 3.13994 D63 0.00010 0.00001 0.00031 0.00057 0.00088 0.00099 D64 0.00093 -0.00001 0.00042 -0.00046 -0.00004 0.00089 D65 3.13758 -0.00001 0.00059 -0.00023 0.00036 3.13794 D66 3.13998 -0.00001 0.00017 -0.00030 -0.00013 3.13985 D67 -0.00655 -0.00000 0.00034 -0.00008 0.00026 -0.00629 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.201241 0.001800 NO RMS Displacement 0.053952 0.001200 NO Predicted change in Energy=-1.374018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119520 0.016145 -0.078121 2 6 0 0.065364 0.088675 1.457138 3 6 0 1.345349 0.085998 2.226678 4 6 0 2.603158 0.187240 1.620484 5 6 0 3.758825 0.185831 2.393189 6 6 0 3.672751 0.081611 3.778023 7 6 0 2.425151 -0.020460 4.391904 8 6 0 1.271892 -0.017438 3.622248 9 1 0 0.298337 -0.096124 4.087896 10 1 0 2.355395 -0.100782 5.469836 11 1 0 4.574542 0.080487 4.378433 12 1 0 4.726182 0.266957 1.913101 13 1 0 2.696054 0.272607 0.546845 14 8 0 -1.008541 0.125724 2.027044 15 6 0 0.431466 -1.394881 -0.553227 16 6 0 1.427055 -1.609533 -1.507019 17 6 0 1.685892 -2.891804 -1.984176 18 6 0 0.949488 -3.972319 -1.509658 19 6 0 -0.048041 -3.765754 -0.558806 20 6 0 -0.305412 -2.485491 -0.082944 21 1 0 -1.084863 -2.331787 0.653884 22 1 0 -0.624297 -4.604116 -0.186065 23 1 0 1.150004 -4.971050 -1.878518 24 1 0 2.459833 -3.044167 -2.726829 25 1 0 1.999956 -0.770001 -1.885548 26 8 0 -1.140063 0.477109 -0.565575 27 1 0 -1.127030 0.393773 -1.527372 28 1 0 0.910593 0.686085 -0.427001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537926 0.000000 3 C 2.611443 1.493506 0.000000 4 C 3.013800 2.544955 1.399931 0.000000 5 C 4.402352 3.811467 2.421272 1.390195 0.000000 6 C 5.244004 4.289498 2.797051 2.410428 1.391415 7 C 5.029751 3.767407 2.421881 2.784887 2.411659 8 C 3.875799 2.480860 1.401324 2.412721 2.781499 9 H 4.171364 2.647510 2.143252 3.388306 3.863483 10 H 5.982694 4.624054 3.401933 3.868055 3.393747 11 H 6.301765 5.372776 3.880435 3.391760 2.148880 12 H 5.024858 4.686460 3.400164 2.144577 1.082980 13 H 2.663622 2.789802 2.163578 1.081026 2.132134 14 O 2.390868 1.216321 2.362673 3.635030 4.781783 15 C 1.521193 2.525181 3.279643 3.456063 4.717132 16 C 2.528680 3.677546 4.101463 3.793795 4.885909 17 C 3.813493 4.832392 5.168614 4.828608 5.738485 18 C 4.318100 5.106391 5.530538 5.462082 6.357263 19 C 3.816005 4.351266 4.953429 5.234914 6.230692 20 C 2.537474 3.022525 3.830395 4.301737 5.457583 21 H 2.738458 2.797656 3.771644 4.569607 5.729301 22 H 4.680996 5.019765 5.630098 6.052865 6.986265 23 H 5.401430 6.156612 6.516482 6.400206 7.186574 24 H 4.675278 5.749241 5.964667 5.418641 6.191515 25 H 2.724125 3.956454 4.251077 3.684077 4.723858 26 O 1.427112 2.386484 3.758579 4.344488 5.730465 27 H 1.948542 3.228342 4.505582 4.885279 6.267824 28 H 1.093770 2.149719 2.755201 2.702927 4.039326 6 7 8 9 10 6 C 0.000000 7 C 1.394192 0.000000 8 C 2.407946 1.386502 0.000000 9 H 3.393270 2.149764 1.082048 0.000000 10 H 2.151958 1.083169 2.143480 2.478158 0.000000 11 H 1.083384 2.151802 3.389529 4.289701 2.479644 12 H 2.149885 3.394380 3.864477 4.946450 4.290248 13 H 3.380965 3.865715 3.401539 4.292324 4.948869 14 O 4.998236 4.171831 2.786672 2.450358 4.818732 15 C 5.607646 5.506191 4.476411 4.821257 6.453951 16 C 5.986216 6.190205 5.372915 5.904869 7.198239 17 C 6.781721 7.031750 6.313902 6.827239 7.987511 18 C 7.197922 7.254185 6.487023 6.839699 8.104239 19 C 6.888730 6.682322 5.768302 5.931104 7.453391 20 C 6.109244 5.792807 4.723094 4.844532 6.603037 21 H 6.182202 5.624520 4.440910 4.324797 6.325041 22 H 7.492306 7.160086 6.255908 6.280126 7.819705 23 H 7.993128 8.090274 7.403482 7.751667 8.897796 24 H 7.318112 7.734363 7.133237 7.733272 8.709750 25 H 5.966534 6.336324 5.606447 6.247531 7.394313 26 O 6.495109 6.126575 4.857979 4.904323 6.998455 27 H 7.161184 6.915736 5.695832 5.814026 7.831525 28 H 5.067261 5.100484 4.125760 4.622878 6.122034 11 12 13 14 15 11 H 0.000000 12 H 2.477021 0.000000 13 H 4.271615 2.447060 0.000000 14 O 6.058209 5.737593 3.992066 0.000000 15 C 6.607804 5.223894 3.019775 3.323200 0.000000 16 C 6.884867 5.109077 3.061236 4.629562 1.395347 17 C 7.593524 5.865995 4.176122 5.696957 2.421152 18 C 8.014728 6.629491 5.029821 5.756395 2.797551 19 C 7.780628 6.720587 5.006085 4.769987 2.418884 20 C 7.092396 6.072652 4.124626 3.429997 1.397707 21 H 7.191676 6.489017 4.592348 2.816159 2.152711 22 H 8.355123 7.534021 5.945109 5.236113 3.398328 23 H 8.740419 7.389326 5.980686 6.774204 3.880938 24 H 8.044887 6.134234 4.666234 6.684096 3.399848 25 H 6.825635 4.789293 2.736444 5.016149 2.150747 26 O 7.566851 6.371878 3.999387 2.619627 2.444218 27 H 8.214901 6.790657 4.351210 3.566478 2.564595 28 H 6.073176 4.495605 2.075382 3.165346 2.139139 16 17 18 19 20 16 C 0.000000 17 C 1.392442 0.000000 18 C 2.410568 1.391033 0.000000 19 C 2.779264 2.408733 1.393503 0.000000 20 C 2.407641 2.782996 2.412663 1.389877 0.000000 21 H 3.391296 3.866531 3.392763 2.145199 1.083552 22 H 3.862706 3.391488 2.151247 1.083446 2.144969 23 H 3.393313 2.149792 1.083388 2.151672 3.394161 24 H 2.147730 1.083390 2.150376 3.392705 3.866372 25 H 1.084579 2.147186 3.391108 3.863816 3.392198 26 O 3.439547 4.620392 5.005489 4.381147 3.115537 27 H 3.246074 4.349277 4.834770 4.404998 3.324393 28 H 2.589022 3.978337 4.782717 4.555791 3.414080 21 22 23 24 25 21 H 0.000000 22 H 2.465992 0.000000 23 H 4.286421 2.479351 0.000000 24 H 4.949907 4.289613 2.479549 0.000000 25 H 4.289988 4.947260 4.286173 2.468009 0.000000 26 O 3.062682 5.121415 6.053979 5.479932 3.627303 27 H 3.491179 5.199109 5.838623 5.111136 3.355697 28 H 3.775938 5.513634 5.845289 4.648025 2.331150 26 27 28 26 O 0.000000 27 H 0.965488 0.000000 28 H 2.065929 2.334131 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 -0.650292 1.191792 -0.906220 2 6 0 0.597451 1.393757 -0.030113 3 6 0 1.661787 0.346036 -0.035232 4 6 0 1.664935 -0.737579 -0.921559 5 6 0 2.688885 -1.676997 -0.880790 6 6 0 3.719316 -1.547006 0.045141 7 6 0 3.725509 -0.472030 0.932926 8 6 0 2.705628 0.466346 0.891931 9 1 0 2.700185 1.304636 1.576086 10 1 0 4.527001 -0.368066 1.654076 11 1 0 4.516270 -2.280263 0.075464 12 1 0 2.681753 -2.509838 -1.573012 13 1 0 0.877431 -0.858698 -1.652164 14 8 0 0.696459 2.384399 0.668645 15 6 0 -1.604405 0.183765 -0.283662 16 6 0 -2.124678 -0.857292 -1.053409 17 6 0 -3.036784 -1.755564 -0.505629 18 6 0 -3.436429 -1.619658 0.819809 19 6 0 -2.923104 -0.581175 1.594342 20 6 0 -2.012494 0.314732 1.046713 21 1 0 -1.620049 1.121877 1.653827 22 1 0 -3.231233 -0.471150 2.627206 23 1 0 -4.144993 -2.318148 1.248503 24 1 0 -3.435184 -2.557734 -1.115167 25 1 0 -1.821803 -0.964285 -2.089329 26 8 0 -1.259607 2.471643 -1.071653 27 1 0 -2.066923 2.344329 -1.585656 28 1 0 -0.329218 0.814241 -1.881258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8425915 0.3638969 0.3093515 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 1007.6912773626 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= 1.38D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.016390 0.003379 0.000373 Ang= 1.92 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= 14074668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 152. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1796 532. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1673 165. Error on total polarization charges = 0.01759 SCF Done: E(RB3LYP) = -691.370066800 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000641743 0.000539238 0.000129875 2 6 0.000163210 -0.000061869 -0.000441071 3 6 0.000197420 -0.000374340 -0.000189657 4 6 0.000147718 0.000106730 0.000140672 5 6 0.000007453 -0.000067209 0.000017974 6 6 0.000029216 0.000026863 -0.000045111 7 6 -0.000109685 0.000135791 0.000014551 8 6 0.000157181 0.000018297 0.000079092 9 1 0.000051992 -0.000004504 -0.000019570 10 1 0.000008267 -0.000109282 -0.000008439 11 1 0.000008101 0.000002556 0.000002807 12 1 -0.000003630 0.000047540 0.000000700 13 1 0.000247615 -0.000031448 0.000291391 14 8 -0.000226114 0.000261529 -0.000129667 15 6 0.000208857 -0.000103456 -0.000103972 16 6 -0.000112511 -0.000027262 0.000040029 17 6 0.000012660 0.000057561 0.000042800 18 6 -0.000027472 -0.000020783 0.000017354 19 6 0.000004845 -0.000058289 0.000020753 20 6 -0.000044097 0.000009587 -0.000084645 21 1 -0.000026409 0.000007553 -0.000013369 22 1 0.000007306 -0.000007813 -0.000008674 23 1 0.000007810 0.000007892 0.000004369 24 1 0.000010903 0.000012468 -0.000001154 25 1 0.000013906 -0.000007161 0.000069404 26 8 0.000183337 -0.000374958 0.000259214 27 1 0.000038201 -0.000044918 0.000081082 28 1 -0.000314336 0.000059688 -0.000166739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641743 RMS 0.000157069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228596 RMS 0.000213746 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 3 4 5 6 7 8 DE= 2.26D-05 DEPred=-1.37D-05 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.77D-01 DXMaxT set to 4.86D-01 ITU= -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00114 0.00326 0.01006 0.01363 0.01483 Eigenvalues --- 0.01787 0.02082 0.02152 0.02165 0.02172 Eigenvalues --- 0.02177 0.02178 0.02185 0.02187 0.02189 Eigenvalues --- 0.02196 0.02198 0.02205 0.02206 0.02211 Eigenvalues --- 0.02233 0.02556 0.04350 0.06301 0.06445 Eigenvalues --- 0.08283 0.15843 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16038 0.16099 0.18387 0.19117 0.21982 Eigenvalues --- 0.21999 0.22001 0.22044 0.23338 0.23588 Eigenvalues --- 0.24329 0.25032 0.26117 0.28751 0.30277 Eigenvalues --- 0.32278 0.34480 0.35474 0.35546 0.35580 Eigenvalues --- 0.35586 0.35589 0.35590 0.35613 0.35617 Eigenvalues --- 0.35636 0.35817 0.40516 0.42052 0.42388 Eigenvalues --- 0.42418 0.42581 0.45828 0.46249 0.46434 Eigenvalues --- 0.46613 0.46951 0.47032 0.47207 0.47685 Eigenvalues --- 0.51462 0.54353 0.97308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.14309444D-05. EnCoef did 100 forward-backward iterations EnCoef did 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15573 0.70581 0.00000 0.13846 0.00000 Iteration 1 RMS(Cart)= 0.06806760 RMS(Int)= 0.00123017 Iteration 2 RMS(Cart)= 0.00239483 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90626 -0.00030 0.00026 -0.00277 -0.00251 2.90375 R2 2.87464 0.00014 -0.00048 0.00055 0.00007 2.87471 R3 2.69685 -0.00045 0.00131 -0.00283 -0.00152 2.69534 R4 2.06693 -0.00013 -0.00030 0.00020 -0.00009 2.06683 R5 2.82232 0.00078 -0.00030 0.00166 0.00136 2.82367 R6 2.29851 0.00014 0.00016 -0.00007 0.00010 2.29861 R7 2.64549 0.00030 0.00052 -0.00029 0.00023 2.64571 R8 2.64812 0.00013 0.00016 -0.00014 0.00002 2.64814 R9 2.62709 0.00004 -0.00012 0.00021 0.00009 2.62717 R10 2.04284 -0.00027 -0.00015 0.00009 -0.00006 2.04279 R11 2.62939 -0.00011 -0.00005 -0.00004 -0.00009 2.62931 R12 2.04654 -0.00000 -0.00005 0.00008 0.00002 2.04656 R13 2.63464 -0.00009 0.00009 -0.00026 -0.00017 2.63447 R14 2.04730 0.00001 0.00002 -0.00001 0.00001 2.04731 R15 2.62011 -0.00011 -0.00040 0.00046 0.00006 2.62017 R16 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04689 R17 2.04477 -0.00005 -0.00022 0.00031 0.00009 2.04487 R18 2.63682 -0.00016 0.00009 -0.00033 -0.00023 2.63659 R19 2.64128 0.00003 0.00017 -0.00034 -0.00017 2.64111 R20 2.63133 -0.00004 -0.00014 0.00012 -0.00003 2.63131 R21 2.04956 -0.00002 -0.00001 -0.00008 -0.00009 2.04946 R22 2.62867 0.00004 0.00003 0.00008 0.00011 2.62878 R23 2.04731 0.00001 0.00002 -0.00001 0.00000 2.04731 R24 2.63334 -0.00003 -0.00010 0.00008 -0.00003 2.63331 R25 2.04731 -0.00001 -0.00002 0.00002 -0.00000 2.04731 R26 2.62649 0.00002 0.00006 -0.00004 0.00002 2.62651 R27 2.04742 -0.00000 0.00000 -0.00002 -0.00001 2.04740 R28 2.04762 0.00001 -0.00015 0.00041 0.00026 2.04788 R29 1.82451 -0.00007 -0.00001 -0.00013 -0.00014 1.82437 A1 1.94201 -0.00012 0.00079 -0.00342 -0.00264 1.93938 A2 1.86990 -0.00005 -0.00089 0.00274 0.00186 1.87175 A3 1.89125 0.00016 0.00101 -0.00077 0.00023 1.89149 A4 1.95403 -0.00003 -0.00083 0.00190 0.00107 1.95511 A5 1.89675 0.00002 0.00023 -0.00098 -0.00075 1.89600 A6 1.90875 0.00002 -0.00027 0.00053 0.00026 1.90901 A7 2.07613 0.00123 0.00168 -0.00239 -0.00071 2.07543 A8 2.09470 -0.00086 -0.00278 0.00391 0.00114 2.09584 A9 2.11217 -0.00037 0.00108 -0.00166 -0.00058 2.11160 A10 2.14931 0.00117 0.00010 0.00193 0.00203 2.15134 A11 2.05822 -0.00076 0.00036 -0.00178 -0.00143 2.05679 A12 2.07565 -0.00041 -0.00045 -0.00019 -0.00064 2.07501 A13 2.10151 0.00010 0.00023 -0.00014 0.00010 2.10161 A14 2.10945 0.00023 0.00073 -0.00002 0.00071 2.11016 A15 2.07222 -0.00033 -0.00097 0.00011 -0.00086 2.07136 A16 2.09653 0.00009 -0.00021 0.00055 0.00035 2.09688 A17 2.08986 -0.00004 0.00029 -0.00057 -0.00028 2.08959 A18 2.09679 -0.00005 -0.00009 0.00002 -0.00007 2.09672 A19 2.09332 -0.00006 0.00020 -0.00056 -0.00035 2.09297 A20 2.09458 0.00004 -0.00006 0.00024 0.00018 2.09476 A21 2.09528 0.00003 -0.00014 0.00031 0.00017 2.09545 A22 2.09409 -0.00000 -0.00013 0.00014 0.00001 2.09410 A23 2.09583 0.00000 -0.00002 0.00005 0.00003 2.09586 A24 2.09326 -0.00000 0.00015 -0.00019 -0.00004 2.09322 A25 2.10527 0.00029 0.00033 0.00018 0.00052 2.10579 A26 2.07271 -0.00014 -0.00078 0.00093 0.00015 2.07286 A27 2.10521 -0.00014 0.00044 -0.00111 -0.00067 2.10454 A28 2.09728 0.00004 -0.00263 0.00324 0.00062 2.09790 A29 2.10665 -0.00004 0.00277 -0.00343 -0.00065 2.10600 A30 2.07844 -0.00000 -0.00019 0.00029 0.00010 2.07854 A31 2.10427 0.00002 0.00023 -0.00034 -0.00011 2.10416 A32 2.09022 -0.00003 -0.00028 0.00009 -0.00019 2.09003 A33 2.08867 0.00002 0.00007 0.00024 0.00031 2.08897 A34 2.09441 0.00002 -0.00012 0.00019 0.00007 2.09447 A35 2.09117 -0.00002 0.00005 -0.00009 -0.00003 2.09113 A36 2.09761 0.00000 0.00007 -0.00010 -0.00003 2.09758 A37 2.09046 -0.00001 0.00006 -0.00006 0.00000 2.09046 A38 2.09665 0.00000 -0.00008 0.00014 0.00006 2.09671 A39 2.09608 0.00001 0.00002 -0.00009 -0.00006 2.09602 A40 2.09754 -0.00005 0.00005 -0.00022 -0.00018 2.09736 A41 2.09530 0.00001 -0.00011 0.00026 0.00015 2.09545 A42 2.09034 0.00003 0.00006 -0.00003 0.00003 2.09037 A43 2.10125 0.00002 -0.00002 0.00014 0.00012 2.10137 A44 2.09135 -0.00002 -0.00013 0.00062 0.00049 2.09184 A45 2.09058 -0.00000 0.00015 -0.00076 -0.00061 2.08997 A46 1.87598 -0.00011 -0.00122 0.00112 -0.00010 1.87588 D1 1.33299 -0.00015 -0.02417 -0.01968 -0.04385 1.28914 D2 -1.78837 -0.00010 -0.02470 -0.01216 -0.03686 -1.82523 D3 -2.80905 -0.00029 -0.02530 -0.01763 -0.04293 -2.85197 D4 0.35278 -0.00024 -0.02584 -0.01011 -0.03594 0.31684 D5 -0.75132 -0.00021 -0.02556 -0.01594 -0.04149 -0.79282 D6 2.41051 -0.00016 -0.02610 -0.00841 -0.03451 2.37600 D7 -2.29279 0.00001 -0.01896 0.04151 0.02255 -2.27024 D8 0.89235 -0.00000 -0.01771 0.03852 0.02082 0.91317 D9 1.89846 0.00017 -0.01781 0.03908 0.02127 1.91973 D10 -1.19959 0.00016 -0.01655 0.03609 0.01954 -1.18005 D11 -0.21176 0.00015 -0.01709 0.03786 0.02077 -0.19099 D12 2.97338 0.00014 -0.01584 0.03488 0.01904 2.99242 D13 -3.09507 0.00014 0.00193 0.00145 0.00339 -3.09169 D14 -0.96141 -0.00006 0.00181 0.00022 0.00202 -0.95939 D15 1.14183 -0.00003 0.00137 0.00057 0.00194 1.14378 D16 0.14257 0.00011 0.01061 0.09469 0.10529 0.24787 D17 -3.00399 0.00007 0.01481 0.08456 0.09936 -2.90462 D18 -3.01946 0.00005 0.01111 0.08715 0.09826 -2.92120 D19 0.11716 0.00001 0.01531 0.07702 0.09233 0.20949 D20 3.13582 -0.00003 0.00582 -0.01320 -0.00738 3.12844 D21 -0.00059 -0.00003 0.00067 -0.00155 -0.00088 -0.00148 D22 -0.00075 0.00001 0.00158 -0.00297 -0.00139 -0.00214 D23 -3.13717 0.00001 -0.00357 0.00868 0.00511 -3.13206 D24 -3.13752 0.00002 -0.00317 0.00658 0.00341 -3.13411 D25 0.00536 0.00003 -0.00299 0.00823 0.00523 0.01060 D26 -0.00068 -0.00002 0.00085 -0.00311 -0.00225 -0.00293 D27 -3.14099 0.00000 0.00103 -0.00146 -0.00042 -3.14141 D28 0.00157 -0.00000 -0.00265 0.00611 0.00345 0.00502 D29 -3.13918 0.00001 -0.00340 0.00800 0.00460 -3.13458 D30 3.13809 0.00000 0.00240 -0.00529 -0.00290 3.13519 D31 -0.00266 0.00002 0.00165 -0.00340 -0.00175 -0.00441 D32 -0.00094 -0.00000 0.00129 -0.00317 -0.00189 -0.00283 D33 3.14137 -0.00001 0.00113 -0.00345 -0.00232 3.13905 D34 3.13980 -0.00002 0.00204 -0.00508 -0.00304 3.13676 D35 -0.00107 -0.00003 0.00188 -0.00536 -0.00347 -0.00455 D36 -0.00049 -0.00000 0.00114 -0.00288 -0.00173 -0.00222 D37 -3.14061 -0.00005 0.00071 -0.00402 -0.00331 3.13927 D38 3.14039 0.00001 0.00130 -0.00260 -0.00130 3.13909 D39 0.00027 -0.00004 0.00086 -0.00374 -0.00288 -0.00261 D40 0.00130 0.00001 -0.00221 0.00603 0.00382 0.00512 D41 3.14158 -0.00001 -0.00240 0.00435 0.00195 -3.13965 D42 3.14142 0.00006 -0.00178 0.00717 0.00539 -3.13637 D43 -0.00148 0.00004 -0.00197 0.00550 0.00353 0.00205 D44 -3.10004 -0.00004 0.00079 -0.00190 -0.00111 -3.10115 D45 0.03407 0.00002 0.00335 -0.00312 0.00023 0.03431 D46 -0.00130 -0.00003 -0.00037 0.00095 0.00058 -0.00072 D47 3.13282 0.00003 0.00219 -0.00027 0.00192 3.13474 D48 3.09954 0.00003 -0.00124 0.00225 0.00101 3.10056 D49 -0.03750 0.00003 -0.00100 0.00238 0.00139 -0.03611 D50 0.00104 0.00002 0.00007 -0.00078 -0.00071 0.00032 D51 -3.13601 0.00002 0.00031 -0.00064 -0.00034 -3.13634 D52 -0.00037 0.00002 0.00057 -0.00061 -0.00004 -0.00041 D53 3.13855 0.00003 0.00141 -0.00134 0.00006 3.13861 D54 -3.13449 -0.00004 -0.00199 0.00061 -0.00137 -3.13587 D55 0.00443 -0.00003 -0.00115 -0.00012 -0.00127 0.00316 D56 0.00231 -0.00001 -0.00046 0.00009 -0.00037 0.00193 D57 -3.14020 -0.00000 0.00035 -0.00049 -0.00014 -3.14034 D58 -3.13661 -0.00001 -0.00130 0.00083 -0.00047 -3.13708 D59 0.00407 -0.00001 -0.00049 0.00025 -0.00024 0.00383 D60 -0.00257 -0.00001 0.00016 0.00008 0.00024 -0.00233 D61 -3.14152 -0.00001 0.00010 0.00031 0.00041 -3.14111 D62 3.13994 -0.00001 -0.00065 0.00066 0.00001 3.13994 D63 0.00099 -0.00001 -0.00072 0.00089 0.00017 0.00116 D64 0.00089 0.00000 0.00003 0.00027 0.00031 0.00120 D65 3.13794 -0.00000 -0.00021 0.00014 -0.00007 3.13787 D66 3.13985 0.00000 0.00010 0.00004 0.00014 3.13999 D67 -0.00629 -0.00000 -0.00014 -0.00009 -0.00023 -0.00652 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.353164 0.001800 NO RMS Displacement 0.068112 0.001200 NO Predicted change in Energy=-4.804340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109768 0.037081 -0.100133 2 6 0 0.062490 0.139729 1.432303 3 6 0 1.344668 0.103054 2.198710 4 6 0 2.600637 0.268175 1.602536 5 6 0 3.755882 0.238812 2.375398 6 6 0 3.672150 0.038619 3.749742 7 6 0 2.426779 -0.129490 4.353327 8 6 0 1.273629 -0.094384 3.584247 9 1 0 0.301892 -0.221957 4.042924 10 1 0 2.358617 -0.287669 5.422715 11 1 0 4.573834 0.013733 4.349806 12 1 0 4.721214 0.374266 1.903532 13 1 0 2.692711 0.431284 0.537891 14 8 0 -1.007463 0.220255 2.005258 15 6 0 0.428509 -1.382360 -0.544796 16 6 0 1.439491 -1.615264 -1.477705 17 6 0 1.705400 -2.906460 -1.925986 18 6 0 0.960697 -3.977634 -1.443145 19 6 0 -0.051919 -3.752853 -0.512611 20 6 0 -0.316130 -2.463630 -0.065524 21 1 0 -1.107519 -2.296237 0.655635 22 1 0 -0.634492 -4.583787 -0.133138 23 1 0 1.166598 -4.983256 -1.789639 24 1 0 2.491426 -3.073144 -2.652704 25 1 0 2.019671 -0.783240 -1.861545 26 8 0 -1.153026 0.480943 -0.592778 27 1 0 -1.143439 0.375045 -1.552321 28 1 0 0.896487 0.702905 -0.466159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536597 0.000000 3 C 2.610366 1.494224 0.000000 4 C 3.026039 2.547090 1.400052 0.000000 5 C 4.411700 3.813186 2.421487 1.390241 0.000000 6 C 5.245198 4.290733 2.797682 2.410670 1.391369 7 C 5.022906 3.767588 2.422275 2.784818 2.411299 8 C 3.866072 2.480429 1.401336 2.412379 2.780991 9 H 4.155591 2.646407 2.143395 3.388207 3.863030 10 H 5.971987 4.623662 3.402200 3.867984 3.393475 11 H 6.303205 5.374005 3.881070 3.392011 2.148952 12 H 5.039227 4.688366 3.400257 2.144458 1.082992 13 H 2.689622 2.793393 2.164087 1.080996 2.131621 14 O 2.390487 1.216372 2.362982 3.630821 4.777740 15 C 1.521229 2.521834 3.251558 3.471807 4.714567 16 C 2.529054 3.666644 4.059265 3.792557 4.863092 17 C 3.813689 4.822502 5.118635 4.830138 5.709564 18 C 4.318067 5.101731 5.482933 5.476539 6.338198 19 C 3.815742 4.352927 4.916273 5.261043 6.226824 20 C 2.536955 3.027262 3.804323 4.330440 5.462835 21 H 2.738128 2.811772 3.761768 4.606869 5.747758 22 H 4.680538 5.024738 5.596523 6.084419 6.987531 23 H 5.401399 6.151824 6.466002 6.414113 7.163931 24 H 4.675619 5.736686 5.910964 5.411415 6.152212 25 H 2.724560 3.941048 4.210322 3.666450 4.691557 26 O 1.426310 2.386391 3.764795 4.353695 5.741609 27 H 1.947716 3.227634 4.509422 4.897208 6.280835 28 H 1.093721 2.148693 2.768071 2.715256 4.057828 6 7 8 9 10 6 C 0.000000 7 C 1.394104 0.000000 8 C 2.407900 1.386532 0.000000 9 H 3.393007 2.149429 1.082097 0.000000 10 H 2.151900 1.083170 2.143483 2.477551 0.000000 11 H 1.083389 2.151830 3.389561 4.289431 2.479751 12 H 2.149810 3.394068 3.863971 4.945997 4.290067 13 H 3.380750 3.865584 3.401530 4.292784 4.948739 14 O 4.997499 4.174897 2.792058 2.462122 4.823639 15 C 5.566278 5.436394 4.407052 4.733893 6.366699 16 C 5.919991 6.097802 5.288094 5.806271 7.086825 17 C 6.689955 6.903747 6.201361 6.693600 7.828676 18 C 7.102700 7.110323 6.360207 6.681025 7.918969 19 C 6.812607 6.553629 5.650286 5.774540 7.283288 20 C 6.060023 5.700702 4.632655 4.720847 6.481500 21 H 6.153883 5.555085 4.369759 4.214594 6.226836 22 H 7.415562 7.024280 6.133076 6.110799 7.634319 23 H 7.885541 7.929888 7.265754 7.578685 8.688354 24 H 7.215850 7.599588 7.018233 7.599655 8.543354 25 H 5.907002 6.262408 5.539652 6.174832 7.308961 26 O 6.506570 6.136089 4.864894 4.909235 7.007750 27 H 7.170422 6.919371 5.696219 5.809661 7.832925 28 H 5.091110 5.124658 4.145322 4.641201 6.148000 11 12 13 14 15 11 H 0.000000 12 H 2.477087 0.000000 13 H 4.271261 2.446027 0.000000 14 O 6.057263 5.731650 3.986100 0.000000 15 C 6.564292 5.244746 3.096470 3.336641 0.000000 16 C 6.814516 5.114753 3.133934 4.635488 1.395223 17 C 7.492731 5.875671 4.264506 5.708823 2.420954 18 C 7.908481 6.654380 5.134485 5.778185 2.797446 19 C 7.695965 6.756750 5.113077 4.799825 2.418902 20 C 7.038765 6.107837 4.218739 3.459671 1.397617 21 H 7.159653 6.531689 4.679207 2.857311 2.153042 22 H 8.268049 7.577196 6.055699 5.271686 3.398318 23 H 8.618117 7.414705 6.087993 6.797376 3.880832 24 H 7.930976 6.133178 4.743567 6.692183 3.399654 25 H 6.763121 4.776396 2.772245 5.012255 2.150480 26 O 7.579205 6.383545 4.008812 2.615136 2.444475 27 H 8.225136 6.807134 4.369004 3.563540 2.564098 28 H 6.098472 4.511316 2.075648 3.156879 2.138579 16 17 18 19 20 16 C 0.000000 17 C 1.392427 0.000000 18 C 2.410649 1.391090 0.000000 19 C 2.779388 2.408772 1.393490 0.000000 20 C 2.407526 2.782804 2.412538 1.389889 0.000000 21 H 3.391478 3.866478 3.392564 2.144952 1.083692 22 H 3.862822 3.391581 2.151318 1.083440 2.144993 23 H 3.393397 2.149879 1.083387 2.151622 3.394049 24 H 2.147697 1.083392 2.150410 3.392728 3.866183 25 H 1.084530 2.147320 3.391259 3.863898 3.391955 26 O 3.449395 4.628450 5.006982 4.375374 3.106268 27 H 3.261660 4.361626 4.835817 4.394537 3.309544 28 H 2.586887 3.976551 4.781848 4.555811 3.414366 21 22 23 24 25 21 H 0.000000 22 H 2.465523 0.000000 23 H 4.286145 2.479415 0.000000 24 H 4.949858 4.289710 2.479632 0.000000 25 H 4.290066 4.947335 4.286378 2.468227 0.000000 26 O 3.045216 5.111912 6.055626 5.491526 3.643341 27 H 3.465849 5.182965 5.839861 5.129629 3.382677 28 H 3.777475 5.513975 5.844398 4.645789 2.327503 26 27 28 26 O 0.000000 27 H 0.965417 0.000000 28 H 2.065382 2.334211 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 -0.667745 1.229208 -0.888610 2 6 0 0.588908 1.422612 -0.025738 3 6 0 1.643597 0.364223 -0.038017 4 6 0 1.697928 -0.654621 -0.996740 5 6 0 2.715742 -1.600959 -0.961144 6 6 0 3.686808 -1.545530 0.033777 7 6 0 3.640758 -0.536771 0.994927 8 6 0 2.629489 0.411042 0.956751 9 1 0 2.585480 1.199244 1.696842 10 1 0 4.394109 -0.492346 1.771937 11 1 0 4.477748 -2.285396 0.061048 12 1 0 2.750723 -2.380448 -1.712173 13 1 0 0.959328 -0.716463 -1.783631 14 8 0 0.701407 2.410677 0.674714 15 6 0 -1.593889 0.185934 -0.282002 16 6 0 -2.088648 -0.855250 -1.068002 17 6 0 -2.974723 -1.786696 -0.533089 18 6 0 -3.373552 -1.684137 0.795650 19 6 0 -2.885198 -0.645974 1.586562 20 6 0 -2.000421 0.282918 1.051661 21 1 0 -1.627613 1.089539 1.671955 22 1 0 -3.192402 -0.561945 2.622133 23 1 0 -4.061973 -2.408387 1.214299 24 1 0 -3.353553 -2.588752 -1.155128 25 1 0 -1.785265 -0.936960 -2.106023 26 8 0 -1.300196 2.502249 -1.005803 27 1 0 -2.114340 2.376338 -1.509138 28 1 0 -0.356248 0.886166 -1.879325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8254991 0.3701494 0.3136176 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 1008.6725214899 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.013074 0.001346 -0.003869 Ang= -1.57 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= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 914 248. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1685 159. Error on total polarization charges = 0.01754 SCF Done: E(RB3LYP) = -691.370144152 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000598898 0.000325942 0.000019576 2 6 0.000058114 -0.000070164 -0.000033952 3 6 0.000183979 -0.000094588 -0.000033826 4 6 -0.000059532 -0.000035844 0.000042452 5 6 0.000005302 0.000052718 0.000090755 6 6 -0.000011380 -0.000034428 -0.000063225 7 6 -0.000012691 0.000016458 0.000010781 8 6 -0.000007466 0.000089597 0.000021741 9 1 0.000014949 -0.000022230 -0.000020091 10 1 -0.000010682 -0.000029880 -0.000002431 11 1 -0.000002229 0.000005670 0.000001027 12 1 -0.000008386 0.000010286 -0.000010463 13 1 0.000111874 -0.000000175 0.000067145 14 8 0.000033789 0.000071183 -0.000016897 15 6 0.000280311 -0.000043074 -0.000297132 16 6 -0.000072662 -0.000012826 0.000107233 17 6 0.000016010 -0.000017873 0.000046034 18 6 0.000018483 -0.000002224 -0.000008930 19 6 0.000018395 0.000002277 0.000037040 20 6 -0.000164535 -0.000021675 -0.000020186 21 1 -0.000002894 0.000048402 -0.000033101 22 1 0.000005496 -0.000010022 -0.000014082 23 1 0.000005291 0.000008235 -0.000006181 24 1 0.000006855 0.000006947 -0.000004535 25 1 -0.000044784 -0.000055784 -0.000012110 26 8 0.000257986 -0.000267670 0.000184080 27 1 0.000044454 -0.000008604 0.000024715 28 1 -0.000065149 0.000089348 -0.000075436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598898 RMS 0.000108954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526082 RMS 0.000099047 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= -7.74D-05 DEPred=-4.80D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.1790D-01 6.8011D-01 Trust test= 1.61D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 ITU= 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00092 0.00279 0.00965 0.01363 0.01476 Eigenvalues --- 0.01798 0.02082 0.02148 0.02164 0.02172 Eigenvalues --- 0.02175 0.02180 0.02185 0.02187 0.02190 Eigenvalues --- 0.02196 0.02198 0.02205 0.02206 0.02215 Eigenvalues --- 0.02247 0.02574 0.04345 0.06321 0.06481 Eigenvalues --- 0.08267 0.15871 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16025 Eigenvalues --- 0.16056 0.16142 0.18364 0.19004 0.21982 Eigenvalues --- 0.21999 0.22005 0.22037 0.23218 0.23642 Eigenvalues --- 0.24012 0.25084 0.26269 0.28861 0.30261 Eigenvalues --- 0.32446 0.34406 0.35470 0.35511 0.35580 Eigenvalues --- 0.35586 0.35589 0.35589 0.35614 0.35631 Eigenvalues --- 0.35642 0.35855 0.40607 0.41635 0.42399 Eigenvalues --- 0.42406 0.42574 0.45712 0.46226 0.46452 Eigenvalues --- 0.46616 0.46961 0.47039 0.47211 0.47707 Eigenvalues --- 0.50241 0.54340 0.97344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.71114603D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76379 -0.42975 -0.27524 -0.34715 0.34679 RFO-DIIS coefs: -0.05845 Iteration 1 RMS(Cart)= 0.03508228 RMS(Int)= 0.00030898 Iteration 2 RMS(Cart)= 0.00051491 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90375 0.00004 -0.00188 0.00124 -0.00064 2.90311 R2 2.87471 0.00017 0.00071 0.00009 0.00080 2.87551 R3 2.69534 -0.00043 -0.00221 -0.00002 -0.00224 2.69310 R4 2.06683 0.00003 0.00052 -0.00017 0.00035 2.06718 R5 2.82367 0.00023 0.00122 -0.00039 0.00084 2.82451 R6 2.29861 -0.00003 -0.00002 -0.00014 -0.00016 2.29845 R7 2.64571 0.00002 -0.00047 0.00011 -0.00036 2.64536 R8 2.64814 0.00001 -0.00007 -0.00005 -0.00012 2.64802 R9 2.62717 0.00003 0.00015 0.00000 0.00015 2.62733 R10 2.04279 -0.00006 0.00009 0.00011 0.00020 2.04299 R11 2.62931 -0.00006 0.00002 -0.00014 -0.00013 2.62918 R12 2.04656 -0.00000 0.00006 -0.00003 0.00003 2.04659 R13 2.63447 -0.00004 -0.00018 0.00005 -0.00013 2.63434 R14 2.04731 -0.00000 -0.00000 -0.00003 -0.00003 2.04728 R15 2.62017 -0.00005 0.00031 -0.00022 0.00009 2.62026 R16 2.04689 0.00000 0.00001 0.00001 0.00002 2.04691 R17 2.04487 -0.00002 0.00018 -0.00013 0.00005 2.04491 R18 2.63659 -0.00013 -0.00031 -0.00023 -0.00054 2.63605 R19 2.64111 0.00005 -0.00022 0.00027 0.00005 2.64117 R20 2.63131 0.00001 0.00005 0.00007 0.00011 2.63142 R21 2.04946 -0.00006 -0.00009 -0.00019 -0.00028 2.04918 R22 2.62878 -0.00002 0.00006 -0.00013 -0.00006 2.62871 R23 2.04731 0.00001 -0.00001 0.00002 0.00001 2.04733 R24 2.63331 0.00000 0.00006 0.00005 0.00011 2.63343 R25 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04730 R26 2.62651 0.00000 -0.00001 -0.00001 -0.00002 2.62649 R27 2.04740 0.00000 -0.00002 0.00002 0.00000 2.04741 R28 2.04788 -0.00001 0.00030 -0.00026 0.00004 2.04792 R29 1.82437 -0.00002 -0.00011 0.00005 -0.00007 1.82431 A1 1.93938 -0.00003 -0.00111 -0.00108 -0.00220 1.93718 A2 1.87175 0.00005 0.00072 0.00034 0.00107 1.87282 A3 1.89149 0.00001 -0.00139 0.00113 -0.00026 1.89123 A4 1.95511 -0.00010 0.00024 -0.00004 0.00020 1.95531 A5 1.89600 0.00007 -0.00001 0.00015 0.00014 1.89614 A6 1.90901 0.00002 0.00153 -0.00046 0.00107 1.91008 A7 2.07543 0.00053 -0.00114 0.00121 0.00007 2.07550 A8 2.09584 -0.00026 0.00225 -0.00099 0.00127 2.09710 A9 2.11160 -0.00027 -0.00118 -0.00022 -0.00139 2.11020 A10 2.15134 0.00046 0.00165 -0.00013 0.00150 2.15283 A11 2.05679 -0.00038 -0.00168 -0.00004 -0.00174 2.05506 A12 2.07501 -0.00008 0.00000 0.00020 0.00019 2.07520 A13 2.10161 -0.00002 -0.00022 -0.00015 -0.00036 2.10125 A14 2.11016 0.00013 -0.00018 0.00067 0.00049 2.11065 A15 2.07136 -0.00011 0.00034 -0.00052 -0.00018 2.07118 A16 2.09688 0.00004 0.00049 -0.00017 0.00033 2.09721 A17 2.08959 -0.00003 -0.00058 0.00013 -0.00045 2.08914 A18 2.09672 -0.00001 0.00008 0.00004 0.00012 2.09684 A19 2.09297 -0.00001 -0.00046 0.00033 -0.00014 2.09284 A20 2.09476 0.00001 0.00022 -0.00018 0.00004 2.09481 A21 2.09545 0.00000 0.00024 -0.00015 0.00009 2.09554 A22 2.09410 -0.00002 0.00007 -0.00018 -0.00011 2.09399 A23 2.09586 0.00003 0.00016 0.00014 0.00029 2.09616 A24 2.09322 -0.00000 -0.00022 0.00004 -0.00018 2.09304 A25 2.10579 0.00009 0.00010 -0.00005 0.00006 2.10584 A26 2.07286 -0.00005 0.00073 -0.00041 0.00031 2.07317 A27 2.10454 -0.00003 -0.00083 0.00045 -0.00037 2.10416 A28 2.09790 0.00028 0.00263 0.00047 0.00310 2.10100 A29 2.10600 -0.00027 -0.00276 -0.00047 -0.00323 2.10276 A30 2.07854 -0.00000 0.00020 0.00003 0.00023 2.07877 A31 2.10416 0.00001 -0.00021 0.00002 -0.00019 2.10397 A32 2.09003 0.00002 -0.00001 0.00031 0.00030 2.09033 A33 2.08897 -0.00003 0.00022 -0.00033 -0.00011 2.08886 A34 2.09447 0.00002 0.00014 0.00002 0.00016 2.09463 A35 2.09113 -0.00001 -0.00011 -0.00001 -0.00012 2.09102 A36 2.09758 -0.00000 -0.00003 -0.00001 -0.00005 2.09753 A37 2.09046 -0.00001 -0.00005 0.00000 -0.00005 2.09041 A38 2.09671 -0.00000 0.00009 -0.00010 -0.00001 2.09670 A39 2.09602 0.00001 -0.00004 0.00010 0.00006 2.09608 A40 2.09736 -0.00002 -0.00017 0.00003 -0.00014 2.09722 A41 2.09545 -0.00000 0.00017 -0.00016 0.00001 2.09546 A42 2.09037 0.00002 0.00000 0.00013 0.00013 2.09051 A43 2.10137 0.00001 0.00010 -0.00011 -0.00000 2.10137 A44 2.09184 -0.00005 0.00038 -0.00072 -0.00034 2.09149 A45 2.08997 0.00005 -0.00048 0.00083 0.00035 2.09031 A46 1.87588 -0.00009 0.00033 -0.00025 0.00007 1.87595 D1 1.28914 0.00001 -0.00584 -0.00015 -0.00599 1.28315 D2 -1.82523 0.00002 -0.00362 -0.00031 -0.00392 -1.82915 D3 -2.85197 -0.00011 -0.00576 -0.00063 -0.00639 -2.85837 D4 0.31684 -0.00010 -0.00354 -0.00079 -0.00433 0.31251 D5 -0.79282 -0.00006 -0.00429 -0.00040 -0.00469 -0.79751 D6 2.37600 -0.00005 -0.00206 -0.00056 -0.00262 2.37337 D7 -2.27024 0.00005 0.03232 0.00059 0.03291 -2.23733 D8 0.91317 0.00004 0.03042 -0.00022 0.03020 0.94337 D9 1.91973 0.00008 0.03201 0.00092 0.03293 1.95266 D10 -1.18005 0.00007 0.03010 0.00011 0.03022 -1.14983 D11 -0.19099 0.00008 0.02995 0.00143 0.03137 -0.15962 D12 2.99242 0.00007 0.02804 0.00062 0.02866 3.02108 D13 -3.09169 0.00004 0.00003 0.00004 0.00008 -3.09161 D14 -0.95939 -0.00004 -0.00071 -0.00110 -0.00181 -0.96121 D15 1.14378 -0.00001 0.00047 -0.00125 -0.00078 1.14299 D16 0.24787 0.00003 0.03994 -0.00181 0.03812 0.28599 D17 -2.90462 0.00000 0.03282 0.00119 0.03400 -2.87062 D18 -2.92120 0.00002 0.03774 -0.00167 0.03608 -2.88512 D19 0.20949 -0.00000 0.03063 0.00133 0.03196 0.24146 D20 3.12844 -0.00003 -0.00669 0.00129 -0.00541 3.12303 D21 -0.00148 -0.00001 -0.00316 0.00186 -0.00132 -0.00279 D22 -0.00214 -0.00000 0.00050 -0.00174 -0.00124 -0.00338 D23 -3.13206 0.00002 0.00403 -0.00117 0.00286 -3.12920 D24 -3.13411 0.00000 0.00449 -0.00234 0.00214 -3.13197 D25 0.01060 0.00003 0.00466 -0.00087 0.00377 0.01437 D26 -0.00293 -0.00002 -0.00230 0.00052 -0.00178 -0.00471 D27 -3.14141 0.00001 -0.00214 0.00199 -0.00015 -3.14155 D28 0.00502 0.00002 0.00113 0.00209 0.00322 0.00824 D29 -3.13458 0.00001 0.00292 -0.00016 0.00276 -3.13182 D30 3.13519 0.00001 -0.00230 0.00154 -0.00077 3.13442 D31 -0.00441 -0.00001 -0.00051 -0.00072 -0.00124 -0.00565 D32 -0.00283 -0.00002 -0.00099 -0.00120 -0.00220 -0.00502 D33 3.13905 -0.00001 -0.00110 -0.00049 -0.00159 3.13746 D34 3.13676 -0.00001 -0.00279 0.00106 -0.00173 3.13503 D35 -0.00455 0.00000 -0.00289 0.00177 -0.00112 -0.00567 D36 -0.00222 0.00000 -0.00080 -0.00001 -0.00081 -0.00303 D37 3.13927 -0.00001 -0.00247 0.00150 -0.00097 3.13830 D38 3.13909 -0.00001 -0.00069 -0.00073 -0.00142 3.13767 D39 -0.00261 -0.00001 -0.00236 0.00079 -0.00157 -0.00419 D40 0.00512 0.00002 0.00246 0.00035 0.00281 0.00792 D41 -3.13965 -0.00001 0.00229 -0.00115 0.00114 -3.13850 D42 -3.13637 0.00003 0.00413 -0.00117 0.00296 -3.13341 D43 0.00205 0.00000 0.00397 -0.00266 0.00130 0.00335 D44 -3.10115 -0.00004 -0.00145 -0.00269 -0.00415 -3.10530 D45 0.03431 -0.00003 -0.00145 -0.00312 -0.00458 0.02973 D46 -0.00072 -0.00004 0.00035 -0.00191 -0.00156 -0.00228 D47 3.13474 -0.00002 0.00034 -0.00233 -0.00199 3.13275 D48 3.10056 0.00005 0.00151 0.00255 0.00404 3.10460 D49 -0.03611 0.00004 0.00162 0.00188 0.00349 -0.03262 D50 0.00032 0.00003 -0.00044 0.00174 0.00130 0.00162 D51 -3.13634 0.00002 -0.00032 0.00107 0.00075 -3.13559 D52 -0.00041 0.00002 -0.00005 0.00084 0.00079 0.00038 D53 3.13861 0.00002 -0.00066 0.00061 -0.00005 3.13857 D54 -3.13587 0.00001 -0.00005 0.00126 0.00122 -3.13465 D55 0.00316 -0.00000 -0.00066 0.00104 0.00038 0.00353 D56 0.00193 0.00000 -0.00016 0.00042 0.00026 0.00219 D57 -3.14034 -0.00001 -0.00039 -0.00020 -0.00059 -3.14093 D58 -3.13708 0.00001 0.00046 0.00065 0.00110 -3.13598 D59 0.00383 0.00000 0.00023 0.00003 0.00025 0.00408 D60 -0.00233 -0.00001 0.00007 -0.00059 -0.00052 -0.00285 D61 -3.14111 -0.00001 0.00024 -0.00079 -0.00056 3.14152 D62 3.13994 -0.00000 0.00030 0.00003 0.00033 3.14027 D63 0.00116 -0.00000 0.00047 -0.00018 0.00029 0.00145 D64 0.00120 -0.00001 0.00024 -0.00050 -0.00027 0.00093 D65 3.13787 0.00000 0.00012 0.00016 0.00028 3.13815 D66 3.13999 -0.00001 0.00006 -0.00029 -0.00023 3.13976 D67 -0.00652 0.00000 -0.00005 0.00037 0.00032 -0.00621 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.135443 0.001800 NO RMS Displacement 0.035093 0.001200 NO Predicted change in Energy=-1.272777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104745 0.040019 -0.104314 2 6 0 0.064347 0.146896 1.427689 3 6 0 1.349852 0.106259 2.189171 4 6 0 2.602007 0.307607 1.596567 5 6 0 3.758256 0.278100 2.368067 6 6 0 3.679771 0.037955 3.736239 7 6 0 2.438168 -0.167602 4.335821 8 6 0 1.283586 -0.128902 3.568979 9 1 0 0.314684 -0.284339 4.025109 10 1 0 2.373736 -0.357848 5.400213 11 1 0 4.582498 0.011643 4.334641 12 1 0 4.720372 0.444323 1.899445 13 1 0 2.690353 0.502957 0.536936 14 8 0 -1.002102 0.231807 2.006335 15 6 0 0.423588 -1.381600 -0.543368 16 6 0 1.456068 -1.625370 -1.449131 17 6 0 1.722980 -2.920198 -1.886396 18 6 0 0.957088 -3.983773 -1.420292 19 6 0 -0.078067 -3.747788 -0.517661 20 6 0 -0.343018 -2.455038 -0.081350 21 1 0 -1.151636 -2.278425 0.618209 22 1 0 -0.677588 -4.572685 -0.151652 23 1 0 1.163477 -4.992028 -1.758746 24 1 0 2.525995 -3.095448 -2.592233 25 1 0 2.052292 -0.799430 -1.820910 26 8 0 -1.159553 0.479703 -0.593412 27 1 0 -1.153325 0.370716 -1.552601 28 1 0 0.889990 0.705025 -0.475513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536258 0.000000 3 C 2.610509 1.494667 0.000000 4 C 3.033301 2.548345 1.399862 0.000000 5 C 4.417861 3.813986 2.421145 1.390322 0.000000 6 C 5.246967 4.290985 2.797607 2.410909 1.391302 7 C 5.020236 3.767116 2.422300 2.784992 2.411086 8 C 3.861513 2.479461 1.401271 2.412298 2.780617 9 H 4.147460 2.644848 2.143550 3.388225 3.862682 10 H 5.967113 4.622660 3.402135 3.868160 3.393411 11 H 6.305189 5.374230 3.880979 3.392196 2.148904 12 H 5.048022 4.689306 3.399800 2.144271 1.083008 13 H 2.703864 2.795733 2.164300 1.081103 2.131671 14 O 2.390969 1.216287 2.362388 3.628120 4.774307 15 C 1.521653 2.520003 3.246299 3.489735 4.727692 16 C 2.531428 3.654300 4.030765 3.784951 4.847089 17 C 3.815413 4.810539 5.090079 4.829331 5.698413 18 C 4.318471 5.096117 5.469081 5.497557 6.353091 19 C 3.814677 4.355827 4.921338 5.300847 6.265187 20 C 2.535020 3.035326 3.818549 4.372732 5.503647 21 H 2.734175 2.831263 3.796324 4.662036 5.805588 22 H 4.678817 5.031822 5.610925 6.134269 7.039589 23 H 5.401811 6.145730 6.450838 6.435342 7.178977 24 H 4.677964 5.721213 5.873335 5.397463 6.124040 25 H 2.728427 3.924392 4.170665 3.634125 4.649614 26 O 1.425128 2.386115 3.765547 4.356026 5.744202 27 H 1.946698 3.227221 4.509622 4.901404 6.285208 28 H 1.093906 2.148342 2.769573 2.717068 4.061424 6 7 8 9 10 6 C 0.000000 7 C 1.394034 0.000000 8 C 2.407804 1.386580 0.000000 9 H 3.392806 2.149268 1.082122 0.000000 10 H 2.152022 1.083179 2.143423 2.477097 0.000000 11 H 1.083372 2.151809 3.389515 4.289249 2.480040 12 H 2.149837 3.393941 3.863603 4.945654 4.290170 13 H 3.380934 3.865847 3.401694 4.293133 4.949010 14 O 4.995006 4.173906 2.792192 2.464910 4.823110 15 C 5.561735 5.416531 4.384090 4.699662 6.338557 16 C 5.882140 6.046096 5.239331 5.750515 7.025827 17 C 6.647836 6.841364 6.143737 6.623967 7.751374 18 C 7.083580 7.063257 6.313435 6.614445 7.853249 19 C 6.822672 6.534941 5.625927 5.725948 7.247362 20 C 6.080447 5.699014 4.624030 4.691217 6.467341 21 H 6.199211 5.582374 4.388371 4.211109 6.243751 22 H 7.440449 7.017842 6.118538 6.067936 7.609116 23 H 7.863035 7.876780 7.214504 7.505716 8.613423 24 H 7.155346 7.521830 6.950144 7.522064 8.449665 25 H 5.850795 6.201084 5.485564 6.120502 7.241750 26 O 6.508462 6.136769 4.864650 4.907940 7.007793 27 H 7.172264 6.918245 5.693745 5.804739 7.830236 28 H 5.095754 5.129061 4.148284 4.643858 6.152671 11 12 13 14 15 11 H 0.000000 12 H 2.477176 0.000000 13 H 4.271319 2.445577 0.000000 14 O 6.054523 5.727417 3.983325 0.000000 15 C 6.559926 5.269126 3.139559 3.337162 0.000000 16 C 6.775426 5.113929 3.161913 4.629465 1.394936 17 C 7.448076 5.885316 4.304223 5.702153 2.420625 18 C 7.888359 6.692607 5.192850 5.775059 2.797307 19 C 7.707076 6.814779 5.181231 4.802246 2.418918 20 C 7.060184 6.161799 4.281746 3.465826 1.397646 21 H 7.206703 6.598136 4.743792 2.872371 2.152878 22 H 8.295263 7.649532 6.130197 5.276870 3.398390 23 H 8.593939 7.455721 6.147875 6.793675 3.880693 24 H 7.865418 6.125393 4.771502 6.683181 3.399300 25 H 6.704520 4.744114 2.768171 5.004055 2.150282 26 O 7.581289 6.386636 4.012481 2.616281 2.444031 27 H 8.227285 6.813395 4.376929 3.564855 2.564335 28 H 6.103522 4.514446 2.075377 3.156504 2.139191 16 17 18 19 20 16 C 0.000000 17 C 1.392487 0.000000 18 C 2.410784 1.391056 0.000000 19 C 2.779544 2.408757 1.393549 0.000000 20 C 2.407464 2.782608 2.412483 1.389881 0.000000 21 H 3.391237 3.866307 3.392700 2.145175 1.083715 22 H 3.862979 3.391574 2.151379 1.083441 2.145066 23 H 3.393502 2.149842 1.083386 2.151711 3.394040 24 H 2.147686 1.083398 2.150357 3.392718 3.865992 25 H 1.084380 2.147182 3.391166 3.863897 3.391845 26 O 3.464832 4.641134 5.008645 4.364290 3.088954 27 H 3.286943 4.383453 4.840757 4.380566 3.287257 28 H 2.588265 3.978279 4.783507 4.557023 3.414919 21 22 23 24 25 21 H 0.000000 22 H 2.465976 0.000000 23 H 4.286410 2.479541 0.000000 24 H 4.949690 4.289710 2.479550 0.000000 25 H 4.289741 4.947335 4.286226 2.468002 0.000000 26 O 3.012533 5.094513 6.057583 5.510014 3.668635 27 H 3.424962 5.160058 5.845433 5.160670 3.423040 28 H 3.776961 5.515108 5.846187 4.647646 2.329039 26 27 28 26 O 0.000000 27 H 0.965382 0.000000 28 H 2.065260 2.333885 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 -0.672958 1.233609 -0.890825 2 6 0 0.580997 1.427804 -0.024813 3 6 0 1.637271 0.370350 -0.035029 4 6 0 1.722905 -0.622328 -1.018325 5 6 0 2.745165 -1.563882 -0.980154 6 6 0 3.686904 -1.532134 0.043487 7 6 0 3.608639 -0.550137 1.029838 8 6 0 2.595145 0.395185 0.987428 9 1 0 2.527135 1.163335 1.746577 10 1 0 4.338388 -0.524395 1.829889 11 1 0 4.480306 -2.269240 0.073194 12 1 0 2.805989 -2.321430 -1.751728 13 1 0 1.008175 -0.665276 -1.828326 14 8 0 0.691002 2.413905 0.678648 15 6 0 -1.593600 0.182110 -0.288996 16 6 0 -2.052866 -0.881400 -1.066085 17 6 0 -2.929693 -1.821768 -0.531386 18 6 0 -3.355338 -1.705138 0.787803 19 6 0 -2.903311 -0.643696 1.569461 20 6 0 -2.027531 0.293851 1.034873 21 1 0 -1.682570 1.118540 1.647512 22 1 0 -3.231877 -0.548278 2.597461 23 1 0 -4.037020 -2.436020 1.205952 24 1 0 -3.281034 -2.641422 -1.146593 25 1 0 -1.729588 -0.973866 -2.097017 26 8 0 -1.311767 2.502648 -1.002413 27 1 0 -2.124237 2.374929 -1.507925 28 1 0 -0.357918 0.896146 -1.882540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8214807 0.3714913 0.3146692 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 1008.8470285050 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= 1.53D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.001342 0.002681 -0.002659 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= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 494 486. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1823 528. Error on total polarization charges = 0.01750 SCF Done: E(RB3LYP) = -691.370160600 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.000056065 0.000180068 -0.000184044 2 6 0.000250401 -0.000100968 0.000188750 3 6 -0.000110277 0.000016591 -0.000001662 4 6 -0.000047989 0.000075438 -0.000028817 5 6 0.000059987 -0.000026041 -0.000002911 6 6 0.000006022 0.000018695 -0.000058706 7 6 -0.000069770 -0.000024594 0.000010191 8 6 0.000083080 -0.000041697 0.000111318 9 1 0.000025401 0.000007160 -0.000047153 10 1 0.000009986 0.000014545 0.000001955 11 1 0.000006548 -0.000001142 0.000003577 12 1 -0.000000290 -0.000014464 0.000011887 13 1 0.000048047 -0.000048494 0.000045887 14 8 -0.000087414 0.000017918 -0.000157800 15 6 0.000088964 -0.000003664 -0.000051547 16 6 -0.000054657 0.000049830 0.000109042 17 6 -0.000012916 -0.000034380 -0.000000768 18 6 0.000019973 0.000010598 -0.000024384 19 6 -0.000001053 0.000045350 0.000015291 20 6 -0.000079009 -0.000176551 0.000053077 21 1 0.000021333 0.000047224 -0.000034485 22 1 -0.000002200 -0.000009624 -0.000016587 23 1 0.000012752 0.000002104 0.000007287 24 1 0.000005940 0.000007608 -0.000000225 25 1 0.000042623 -0.000018300 0.000005553 26 8 -0.000062077 -0.000026582 0.000090028 27 1 0.000009302 0.000017219 0.000002122 28 1 -0.000106643 0.000016151 -0.000046875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250401 RMS 0.000067592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286885 RMS 0.000045959 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= -1.64D-05 DEPred=-1.27D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.1438D+00 3.1636D-01 Trust test= 1.29D+00 RLast= 1.05D-01 DXMaxT set to 6.80D-01 ITU= 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00098 0.00213 0.00921 0.01363 0.01467 Eigenvalues --- 0.01820 0.02083 0.02143 0.02165 0.02172 Eigenvalues --- 0.02179 0.02184 0.02186 0.02187 0.02193 Eigenvalues --- 0.02196 0.02198 0.02205 0.02210 0.02220 Eigenvalues --- 0.02253 0.02660 0.04350 0.06332 0.06469 Eigenvalues --- 0.08255 0.15884 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16045 Eigenvalues --- 0.16061 0.16141 0.18319 0.18977 0.21988 Eigenvalues --- 0.21999 0.22005 0.22053 0.23326 0.23639 Eigenvalues --- 0.23976 0.25096 0.28001 0.28983 0.30243 Eigenvalues --- 0.32405 0.34511 0.35484 0.35567 0.35581 Eigenvalues --- 0.35586 0.35589 0.35589 0.35614 0.35628 Eigenvalues --- 0.35640 0.35879 0.40558 0.41910 0.42400 Eigenvalues --- 0.42414 0.42659 0.45658 0.46221 0.46553 Eigenvalues --- 0.46698 0.46962 0.47078 0.47229 0.47776 Eigenvalues --- 0.50080 0.54342 0.97336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.05235649D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38892 0.08881 -0.55441 -0.28877 0.29860 RFO-DIIS coefs: 0.10780 -0.04095 Iteration 1 RMS(Cart)= 0.01892429 RMS(Int)= 0.00010693 Iteration 2 RMS(Cart)= 0.00017740 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90311 0.00006 -0.00051 0.00063 0.00012 2.90323 R2 2.87551 0.00007 0.00066 0.00004 0.00070 2.87621 R3 2.69310 0.00001 -0.00153 0.00050 -0.00103 2.69207 R4 2.06718 -0.00005 0.00032 -0.00025 0.00007 2.06726 R5 2.82451 0.00003 0.00110 -0.00077 0.00033 2.82484 R6 2.29845 0.00000 -0.00007 -0.00004 -0.00011 2.29834 R7 2.64536 0.00005 -0.00035 0.00021 -0.00014 2.64521 R8 2.64802 0.00005 0.00001 0.00004 0.00004 2.64806 R9 2.62733 0.00003 0.00013 0.00003 0.00015 2.62748 R10 2.04299 -0.00005 0.00001 -0.00005 -0.00004 2.04295 R11 2.62918 -0.00003 -0.00005 -0.00006 -0.00011 2.62907 R12 2.04659 -0.00001 0.00004 -0.00004 -0.00000 2.04658 R13 2.63434 0.00003 -0.00011 0.00011 0.00001 2.63435 R14 2.04728 0.00001 -0.00002 0.00003 0.00001 2.04728 R15 2.62026 -0.00004 0.00012 -0.00011 0.00001 2.62027 R16 2.04691 -0.00000 0.00001 -0.00001 0.00000 2.04691 R17 2.04491 -0.00004 0.00001 -0.00009 -0.00008 2.04483 R18 2.63605 -0.00007 -0.00042 0.00003 -0.00039 2.63566 R19 2.64117 0.00011 -0.00000 0.00028 0.00028 2.64144 R20 2.63142 0.00002 0.00006 0.00005 0.00011 2.63153 R21 2.04918 0.00001 -0.00010 0.00001 -0.00009 2.04909 R22 2.62871 -0.00002 -0.00001 -0.00010 -0.00011 2.62861 R23 2.04733 0.00000 0.00000 0.00001 0.00001 2.04734 R24 2.63343 0.00001 0.00010 -0.00000 0.00010 2.63352 R25 2.04730 -0.00000 -0.00000 0.00000 -0.00000 2.04730 R26 2.62649 -0.00003 0.00001 -0.00008 -0.00008 2.62642 R27 2.04741 0.00000 -0.00000 0.00001 0.00001 2.04742 R28 2.04792 -0.00003 0.00003 -0.00010 -0.00006 2.04786 R29 1.82431 -0.00000 -0.00006 0.00004 -0.00002 1.82429 A1 1.93718 -0.00017 -0.00073 -0.00116 -0.00188 1.93530 A2 1.87282 -0.00001 -0.00055 0.00064 0.00009 1.87291 A3 1.89123 0.00006 -0.00034 0.00036 0.00003 1.89126 A4 1.95531 0.00011 -0.00027 0.00085 0.00057 1.95588 A5 1.89614 0.00003 0.00024 0.00039 0.00064 1.89677 A6 1.91008 -0.00003 0.00167 -0.00111 0.00056 1.91064 A7 2.07550 0.00016 0.00087 -0.00042 0.00046 2.07596 A8 2.09710 -0.00029 0.00022 -0.00052 -0.00030 2.09681 A9 2.11020 0.00013 -0.00111 0.00095 -0.00015 2.11006 A10 2.15283 0.00001 0.00164 -0.00118 0.00046 2.15330 A11 2.05506 0.00004 -0.00165 0.00117 -0.00048 2.05458 A12 2.07520 -0.00005 -0.00002 0.00003 0.00001 2.07521 A13 2.10125 0.00002 -0.00017 0.00006 -0.00009 2.10116 A14 2.11065 0.00004 0.00003 0.00026 0.00031 2.11096 A15 2.07118 -0.00006 0.00008 -0.00032 -0.00022 2.07096 A16 2.09721 -0.00001 0.00032 -0.00024 0.00008 2.09729 A17 2.08914 0.00002 -0.00042 0.00033 -0.00009 2.08905 A18 2.09684 -0.00001 0.00010 -0.00009 0.00001 2.09685 A19 2.09284 0.00002 -0.00026 0.00026 0.00001 2.09284 A20 2.09481 -0.00001 0.00010 -0.00011 -0.00001 2.09479 A21 2.09554 -0.00001 0.00016 -0.00015 0.00001 2.09555 A22 2.09399 -0.00001 -0.00002 -0.00008 -0.00009 2.09390 A23 2.09616 -0.00001 0.00024 -0.00015 0.00008 2.09624 A24 2.09304 0.00001 -0.00021 0.00023 0.00001 2.09305 A25 2.10584 0.00003 0.00012 -0.00004 0.00008 2.10592 A26 2.07317 -0.00005 0.00037 -0.00044 -0.00007 2.07310 A27 2.10416 0.00002 -0.00049 0.00048 -0.00001 2.10416 A28 2.10100 0.00000 0.00234 -0.00060 0.00174 2.10274 A29 2.10276 0.00001 -0.00252 0.00080 -0.00173 2.10104 A30 2.07877 -0.00001 0.00024 -0.00016 0.00008 2.07885 A31 2.10397 0.00000 -0.00018 0.00009 -0.00009 2.10388 A32 2.09033 0.00003 0.00010 0.00033 0.00043 2.09076 A33 2.08886 -0.00004 0.00008 -0.00042 -0.00034 2.08852 A34 2.09463 0.00001 0.00013 -0.00001 0.00012 2.09476 A35 2.09102 -0.00001 -0.00012 0.00001 -0.00011 2.09090 A36 2.09753 -0.00000 -0.00001 -0.00000 -0.00001 2.09752 A37 2.09041 0.00000 -0.00004 0.00000 -0.00004 2.09037 A38 2.09670 -0.00000 0.00000 -0.00002 -0.00001 2.09668 A39 2.09608 0.00000 0.00004 0.00001 0.00005 2.09613 A40 2.09722 -0.00000 -0.00012 0.00006 -0.00006 2.09716 A41 2.09546 -0.00001 0.00005 -0.00013 -0.00007 2.09539 A42 2.09051 0.00001 0.00006 0.00007 0.00013 2.09064 A43 2.10137 -0.00001 -0.00003 0.00001 -0.00002 2.10135 A44 2.09149 -0.00005 -0.00019 -0.00033 -0.00052 2.09098 A45 2.09031 0.00006 0.00022 0.00032 0.00053 2.09085 A46 1.87595 -0.00001 0.00028 -0.00012 0.00016 1.87611 D1 1.28315 -0.00006 -0.00031 -0.00026 -0.00057 1.28258 D2 -1.82915 -0.00005 -0.00067 -0.00050 -0.00117 -1.83033 D3 -2.85837 -0.00003 -0.00146 0.00050 -0.00096 -2.85933 D4 0.31251 -0.00002 -0.00182 0.00025 -0.00157 0.31094 D5 -0.79751 -0.00004 0.00003 -0.00028 -0.00024 -0.79775 D6 2.37337 -0.00003 -0.00033 -0.00052 -0.00085 2.37252 D7 -2.23733 0.00005 0.02488 0.00100 0.02589 -2.21144 D8 0.94337 0.00003 0.02323 -0.00017 0.02307 0.96644 D9 1.95266 0.00010 0.02627 0.00041 0.02668 1.97934 D10 -1.14983 0.00008 0.02462 -0.00076 0.02387 -1.12596 D11 -0.15962 0.00005 0.02420 0.00100 0.02519 -0.13443 D12 3.02108 0.00003 0.02255 -0.00017 0.02238 3.04346 D13 -3.09161 0.00005 -0.00040 -0.00055 -0.00094 -3.09255 D14 -0.96121 -0.00009 -0.00183 -0.00103 -0.00287 -0.96407 D15 1.14299 0.00000 -0.00058 -0.00074 -0.00132 1.14168 D16 0.28599 -0.00003 0.00841 -0.00118 0.00724 0.29323 D17 -2.87062 -0.00001 0.00613 0.00067 0.00681 -2.86381 D18 -2.88512 -0.00004 0.00882 -0.00096 0.00785 -2.87727 D19 0.24146 -0.00002 0.00653 0.00089 0.00742 0.24888 D20 3.12303 0.00003 -0.00156 0.00093 -0.00064 3.12240 D21 -0.00279 -0.00001 -0.00243 0.00145 -0.00099 -0.00378 D22 -0.00338 0.00001 0.00075 -0.00095 -0.00020 -0.00358 D23 -3.12920 -0.00003 -0.00012 -0.00043 -0.00055 -3.12975 D24 -3.13197 -0.00001 0.00166 -0.00137 0.00028 -3.13169 D25 0.01437 -0.00002 0.00123 -0.00085 0.00038 0.01474 D26 -0.00471 0.00001 -0.00051 0.00038 -0.00013 -0.00484 D27 -3.14155 0.00000 -0.00094 0.00091 -0.00003 -3.14158 D28 0.00824 -0.00002 -0.00056 0.00089 0.00033 0.00857 D29 -3.13182 -0.00002 0.00007 0.00006 0.00013 -3.13169 D30 3.13442 0.00002 0.00030 0.00039 0.00068 3.13510 D31 -0.00565 0.00002 0.00093 -0.00044 0.00048 -0.00516 D32 -0.00502 0.00001 0.00013 -0.00027 -0.00013 -0.00516 D33 3.13746 0.00001 0.00020 -0.00040 -0.00020 3.13726 D34 3.13503 0.00002 -0.00051 0.00057 0.00006 3.13510 D35 -0.00567 0.00001 -0.00044 0.00044 -0.00000 -0.00567 D36 -0.00303 0.00000 0.00011 -0.00030 -0.00019 -0.00322 D37 3.13830 0.00000 -0.00083 0.00066 -0.00017 3.13813 D38 3.13767 0.00001 0.00004 -0.00016 -0.00013 3.13755 D39 -0.00419 0.00001 -0.00090 0.00079 -0.00011 -0.00430 D40 0.00792 -0.00001 0.00009 0.00024 0.00032 0.00824 D41 -3.13850 -0.00001 0.00053 -0.00030 0.00022 -3.13828 D42 -3.13341 -0.00001 0.00102 -0.00072 0.00031 -3.13310 D43 0.00335 -0.00001 0.00147 -0.00126 0.00021 0.00356 D44 -3.10530 -0.00002 -0.00227 -0.00079 -0.00306 -3.10836 D45 0.02973 0.00000 -0.00247 -0.00014 -0.00262 0.02711 D46 -0.00228 0.00000 -0.00071 0.00039 -0.00033 -0.00261 D47 3.13275 0.00003 -0.00091 0.00103 0.00012 3.13287 D48 3.10460 0.00001 0.00208 0.00068 0.00276 3.10736 D49 -0.03262 0.00003 0.00190 0.00124 0.00313 -0.02948 D50 0.00162 -0.00001 0.00040 -0.00046 -0.00006 0.00156 D51 -3.13559 0.00000 0.00022 0.00010 0.00032 -3.13527 D52 0.00038 0.00000 0.00049 -0.00018 0.00031 0.00069 D53 3.13857 0.00001 -0.00013 0.00032 0.00019 3.13875 D54 -3.13465 -0.00002 0.00069 -0.00082 -0.00014 -3.13479 D55 0.00353 -0.00001 0.00007 -0.00033 -0.00026 0.00327 D56 0.00219 -0.00000 0.00005 0.00004 0.00009 0.00228 D57 -3.14093 0.00001 -0.00035 0.00031 -0.00004 -3.14097 D58 -3.13598 -0.00001 0.00067 -0.00046 0.00021 -3.13577 D59 0.00408 -0.00000 0.00027 -0.00019 0.00008 0.00417 D60 -0.00285 -0.00000 -0.00036 -0.00011 -0.00047 -0.00332 D61 3.14152 -0.00000 -0.00023 -0.00022 -0.00045 3.14107 D62 3.14027 -0.00001 0.00004 -0.00038 -0.00034 3.13993 D63 0.00145 -0.00001 0.00017 -0.00049 -0.00032 0.00113 D64 0.00093 0.00001 0.00013 0.00033 0.00046 0.00139 D65 3.13815 -0.00000 0.00031 -0.00024 0.00008 3.13823 D66 3.13976 0.00001 0.00000 0.00044 0.00044 3.14020 D67 -0.00621 -0.00000 0.00018 -0.00013 0.00006 -0.00615 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.079144 0.001800 NO RMS Displacement 0.018933 0.001200 NO Predicted change in Energy=-4.902160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098793 0.040260 -0.103593 2 6 0 0.063854 0.145597 1.428715 3 6 0 1.352013 0.106284 2.186115 4 6 0 2.601507 0.318378 1.591821 5 6 0 3.759816 0.290044 2.360415 6 6 0 3.686078 0.040033 3.727020 7 6 0 2.447128 -0.176502 4.328233 8 6 0 1.290473 -0.138618 3.564468 9 1 0 0.323568 -0.302316 4.021844 10 1 0 2.386340 -0.374617 5.391405 11 1 0 4.590448 0.014503 4.322978 12 1 0 4.719829 0.464741 1.890567 13 1 0 2.686511 0.520922 0.533291 14 8 0 -1.000689 0.228909 2.010966 15 6 0 0.419252 -1.381422 -0.542556 16 6 0 1.468485 -1.629036 -1.427471 17 6 0 1.737973 -2.924723 -1.860779 18 6 0 0.957647 -3.985114 -1.411844 19 6 0 -0.094723 -3.745156 -0.530336 20 6 0 -0.361965 -2.451720 -0.097599 21 1 0 -1.183720 -2.271389 0.585456 22 1 0 -0.705799 -4.567571 -0.178088 23 1 0 1.166080 -4.993934 -1.747344 24 1 0 2.554352 -3.102988 -2.550352 25 1 0 2.076466 -0.805903 -1.786058 26 8 0 -1.167905 0.477033 -0.587479 27 1 0 -1.164739 0.369793 -1.546871 28 1 0 0.881489 0.707048 -0.477083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536322 0.000000 3 C 2.611070 1.494842 0.000000 4 C 3.035681 2.548753 1.399787 0.000000 5 C 4.420047 3.814324 2.421087 1.390402 0.000000 6 C 5.248067 4.291137 2.797612 2.410984 1.391242 7 C 5.020234 3.767087 2.422378 2.785083 2.411042 8 C 3.860928 2.479276 1.401292 2.412258 2.780495 9 H 4.145735 2.644314 2.143491 3.388108 3.862517 10 H 5.966574 4.622497 3.402203 3.868252 3.393393 11 H 6.306359 5.374383 3.880988 3.392262 2.148843 12 H 5.050825 4.689698 3.399709 2.144285 1.083005 13 H 2.707941 2.796602 2.164402 1.081082 2.131589 14 O 2.390777 1.216228 2.362398 3.627604 4.773705 15 C 1.522025 2.518730 3.244836 3.493870 4.730794 16 C 2.532835 3.644188 4.010350 3.767265 4.825054 17 C 3.816508 4.801074 5.070830 4.814960 5.678121 18 C 4.318887 5.092191 5.462634 5.499484 6.352878 19 C 3.814306 4.359012 4.930085 5.318413 6.284644 20 C 2.534225 3.042533 3.833595 4.394286 5.527041 21 H 2.731913 2.847691 3.826928 4.695488 5.843797 22 H 4.678143 5.038664 5.627519 6.159817 7.069805 23 H 5.402233 6.141419 6.443516 6.436702 7.177853 24 H 4.679359 5.708665 5.846295 5.372669 6.089453 25 H 2.730910 3.910335 4.139453 3.598575 4.607385 26 O 1.424584 2.385816 3.765669 4.356947 5.745213 27 H 1.946318 3.227044 4.509840 4.902922 6.286850 28 H 1.093944 2.148446 2.770367 2.718436 4.063256 6 7 8 9 10 6 C 0.000000 7 C 1.394038 0.000000 8 C 2.407750 1.386587 0.000000 9 H 3.392726 2.149234 1.082079 0.000000 10 H 2.152076 1.083181 2.143437 2.477086 0.000000 11 H 1.083376 2.151820 3.389486 4.289209 2.480129 12 H 2.149786 3.393903 3.863479 4.945485 4.290170 13 H 3.380872 3.865914 3.401757 4.293160 4.949078 14 O 4.994627 4.173910 2.792466 2.465662 4.823233 15 C 5.560752 5.411904 4.378496 4.691202 6.332061 16 C 5.854254 6.016289 5.212723 5.724164 6.993790 17 C 6.618791 6.808781 6.115222 6.594150 7.714765 18 C 7.074890 7.047877 6.298411 6.594697 7.833330 19 C 6.837191 6.542323 5.629680 5.722801 7.251429 20 C 6.101081 5.714509 4.635916 4.696776 6.480487 21 H 6.239152 5.619607 4.420956 4.237679 6.280145 22 H 7.467829 7.037710 6.132491 6.073831 7.626365 23 H 7.852380 7.858841 7.197563 7.483625 8.590045 24 H 7.110892 7.476012 6.912011 7.484245 8.399033 25 H 5.805212 6.157766 5.448961 6.087526 7.197083 26 O 6.508995 6.136758 4.864289 4.906907 7.007498 27 H 7.173081 6.918155 5.693182 5.803221 7.829686 28 H 5.097559 5.130589 4.149283 4.644398 6.154164 11 12 13 14 15 11 H 0.000000 12 H 2.477110 0.000000 13 H 4.271202 2.445351 0.000000 14 O 6.054104 5.726643 3.982994 0.000000 15 C 6.559032 5.274787 3.149099 3.336147 0.000000 16 C 6.746520 5.095539 3.154440 4.622946 1.394732 17 C 7.417177 5.869628 4.301600 5.695268 2.420437 18 C 7.879236 6.697847 5.203545 5.771369 2.797274 19 C 7.722727 6.838415 5.202498 4.803351 2.418999 20 C 7.081677 6.187340 4.304396 3.469839 1.397792 21 H 7.248129 6.636385 4.772673 2.883933 2.152666 22 H 8.324976 7.683811 6.156833 5.280638 3.398547 23 H 8.582514 7.460608 6.158461 6.789541 3.880658 24 H 7.817103 6.094239 4.760152 6.674240 3.399071 25 H 6.656837 4.703134 2.740802 4.995710 2.150321 26 O 7.581896 6.387979 4.014296 2.615616 2.444369 27 H 8.228215 6.815654 4.379730 3.564403 2.566014 28 H 6.105455 4.516341 2.076921 3.156201 2.140013 16 17 18 19 20 16 C 0.000000 17 C 1.392546 0.000000 18 C 2.410872 1.391000 0.000000 19 C 2.779647 2.408727 1.393599 0.000000 20 C 2.407471 2.782495 2.412450 1.389841 0.000000 21 H 3.390971 3.866161 3.392862 2.145436 1.083681 22 H 3.863089 3.391522 2.151386 1.083448 2.145117 23 H 3.393569 2.149782 1.083385 2.151785 3.394029 24 H 2.147674 1.083404 2.150305 3.392704 3.865883 25 H 1.084331 2.146988 3.391044 3.863950 3.391984 26 O 3.477307 4.651598 5.010819 4.356818 3.076867 27 H 3.308087 4.402057 4.846439 4.371623 3.271967 28 H 2.589418 3.979691 4.784972 4.558283 3.415845 21 22 23 24 25 21 H 0.000000 22 H 2.466548 0.000000 23 H 4.286697 2.479573 0.000000 24 H 4.949548 4.289665 2.479475 0.000000 25 H 4.289585 4.947395 4.286013 2.467614 0.000000 26 O 2.988286 5.082240 6.060054 5.524909 3.688965 27 H 3.394558 5.144099 5.851707 5.186407 3.456137 28 H 3.776925 5.516383 5.847713 4.649009 2.330323 26 27 28 26 O 0.000000 27 H 0.965372 0.000000 28 H 2.065214 2.333503 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 -0.675189 1.233822 -0.895141 2 6 0 0.576366 1.429423 -0.025868 3 6 0 1.634490 0.373547 -0.033169 4 6 0 1.729951 -0.614138 -1.020473 5 6 0 2.754140 -1.553564 -0.978838 6 6 0 3.687627 -1.524861 0.052342 7 6 0 3.599398 -0.547944 1.042892 8 6 0 2.584280 0.395478 0.996898 9 1 0 2.508629 1.159830 1.759090 10 1 0 4.322596 -0.524629 1.848945 11 1 0 4.482352 -2.260433 0.084716 12 1 0 2.822700 -2.307173 -1.753612 13 1 0 1.021554 -0.655262 -1.836083 14 8 0 0.683299 2.415895 0.677445 15 6 0 -1.594041 0.179842 -0.293978 16 6 0 -2.026063 -0.902306 -1.060522 17 6 0 -2.898177 -1.846181 -0.524143 18 6 0 -3.346579 -1.714118 0.785962 19 6 0 -2.922134 -0.633607 1.556975 20 6 0 -2.050732 0.307137 1.020956 21 1 0 -1.726899 1.146764 1.624715 22 1 0 -3.268863 -0.525920 2.577779 23 1 0 -4.024638 -2.447707 1.205254 24 1 0 -3.228161 -2.680638 -1.131231 25 1 0 -1.685152 -1.007452 -2.084484 26 8 0 -1.315860 2.501282 -1.007049 27 1 0 -2.126443 2.372823 -1.515375 28 1 0 -0.357205 0.897191 -1.886242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8200586 0.3723204 0.3149252 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 1008.9593134190 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= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001261 0.001580 -0.001460 Ang= 0.29 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= 14257200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2142 974. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1988 373. Error on total polarization charges = 0.01747 SCF Done: E(RB3LYP) = -691.370166324 A.U. after 11 cycles NFock= 11 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 0.000174871 0.000004731 -0.000218398 2 6 0.000259644 0.000071765 0.000203934 3 6 -0.000210480 -0.000038349 0.000002594 4 6 0.000009900 0.000028281 -0.000019500 5 6 0.000032400 -0.000017769 -0.000055380 6 6 0.000014744 0.000015482 -0.000021511 7 6 -0.000081800 -0.000017499 -0.000007791 8 6 0.000112649 -0.000029253 0.000103822 9 1 -0.000000102 0.000001982 -0.000029832 10 1 0.000012808 0.000016887 0.000000068 11 1 0.000004374 -0.000001958 0.000002990 12 1 0.000001865 -0.000011393 0.000012907 13 1 0.000000449 -0.000000207 0.000045300 14 8 -0.000103124 -0.000046344 -0.000094621 15 6 -0.000035215 0.000024648 0.000052043 16 6 -0.000018764 0.000039484 0.000073004 17 6 0.000001533 -0.000025321 -0.000002814 18 6 0.000016779 0.000005857 -0.000024292 19 6 0.000006406 0.000045622 0.000012268 20 6 -0.000022892 -0.000114684 0.000019675 21 1 0.000020758 0.000030659 -0.000011401 22 1 -0.000001898 -0.000002786 -0.000005165 23 1 0.000002205 -0.000000731 0.000001787 24 1 -0.000000059 0.000006743 -0.000004879 25 1 0.000044712 -0.000002607 -0.000025631 26 8 -0.000156074 0.000039096 0.000039006 27 1 0.000014185 0.000022002 -0.000004446 28 1 -0.000099875 -0.000044338 -0.000043737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259644 RMS 0.000067051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199923 RMS 0.000040058 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= -5.72D-06 DEPred=-4.90D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.1438D+00 1.8746D-01 Trust test= 1.17D+00 RLast= 6.25D-02 DXMaxT set to 6.80D-01 ITU= 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00087 0.00206 0.00848 0.01368 0.01458 Eigenvalues --- 0.01804 0.02093 0.02145 0.02165 0.02172 Eigenvalues --- 0.02182 0.02184 0.02186 0.02190 0.02192 Eigenvalues --- 0.02197 0.02203 0.02205 0.02209 0.02221 Eigenvalues --- 0.02264 0.02587 0.04370 0.06356 0.06431 Eigenvalues --- 0.08260 0.15845 0.15929 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16041 Eigenvalues --- 0.16071 0.16110 0.18163 0.19083 0.21990 Eigenvalues --- 0.21998 0.22001 0.22065 0.23399 0.23664 Eigenvalues --- 0.24093 0.25181 0.27084 0.29003 0.30457 Eigenvalues --- 0.32378 0.34682 0.35497 0.35580 0.35585 Eigenvalues --- 0.35588 0.35588 0.35613 0.35614 0.35635 Eigenvalues --- 0.35663 0.35808 0.40437 0.42364 0.42410 Eigenvalues --- 0.42412 0.42692 0.45686 0.46264 0.46451 Eigenvalues --- 0.46619 0.46915 0.47017 0.47181 0.47725 Eigenvalues --- 0.50141 0.54345 0.97363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.30270781D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14683 -0.05572 0.13273 -0.23887 -0.16001 RFO-DIIS coefs: 0.23529 -0.03886 -0.02138 Iteration 1 RMS(Cart)= 0.01069497 RMS(Int)= 0.00002612 Iteration 2 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90323 0.00014 -0.00021 0.00059 0.00037 2.90360 R2 2.87621 -0.00003 0.00022 -0.00007 0.00015 2.87636 R3 2.69207 0.00013 -0.00053 0.00031 -0.00023 2.69185 R4 2.06726 -0.00008 0.00002 -0.00016 -0.00014 2.06711 R5 2.82484 -0.00007 0.00043 -0.00050 -0.00007 2.82477 R6 2.29834 0.00004 -0.00004 0.00004 0.00000 2.29834 R7 2.64521 0.00004 -0.00006 0.00006 0.00000 2.64522 R8 2.64806 0.00005 0.00002 0.00006 0.00008 2.64814 R9 2.62748 -0.00001 0.00006 -0.00003 0.00003 2.62751 R10 2.04295 -0.00004 -0.00002 -0.00007 -0.00010 2.04285 R11 2.62907 -0.00000 -0.00004 -0.00000 -0.00004 2.62903 R12 2.04658 -0.00001 0.00001 -0.00002 -0.00001 2.04657 R13 2.63435 0.00004 -0.00003 0.00008 0.00005 2.63440 R14 2.04728 0.00001 -0.00001 0.00002 0.00001 2.04730 R15 2.62027 -0.00004 0.00003 -0.00010 -0.00007 2.62020 R16 2.04691 -0.00000 0.00000 -0.00001 -0.00001 2.04691 R17 2.04483 -0.00001 -0.00002 -0.00001 -0.00002 2.04481 R18 2.63566 0.00000 -0.00018 0.00006 -0.00012 2.63555 R19 2.64144 0.00003 0.00004 0.00007 0.00011 2.64155 R20 2.63153 0.00002 0.00003 0.00003 0.00007 2.63160 R21 2.04909 0.00003 -0.00003 0.00005 0.00002 2.04911 R22 2.62861 -0.00002 -0.00001 -0.00004 -0.00006 2.62855 R23 2.04734 0.00000 0.00000 0.00001 0.00001 2.04734 R24 2.63352 0.00001 0.00004 0.00000 0.00005 2.63357 R25 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62642 -0.00003 -0.00001 -0.00007 -0.00008 2.62634 R27 2.04742 0.00000 0.00000 0.00001 0.00001 2.04743 R28 2.04786 -0.00002 -0.00001 -0.00003 -0.00003 2.04783 R29 1.82429 0.00000 -0.00002 0.00001 -0.00001 1.82428 A1 1.93530 -0.00012 -0.00077 -0.00049 -0.00126 1.93404 A2 1.87291 -0.00005 -0.00008 -0.00010 -0.00018 1.87273 A3 1.89126 0.00009 0.00014 0.00053 0.00067 1.89193 A4 1.95588 0.00012 0.00021 0.00022 0.00044 1.95632 A5 1.89677 -0.00000 0.00002 0.00029 0.00031 1.89708 A6 1.91064 -0.00003 0.00050 -0.00046 0.00004 1.91068 A7 2.07596 0.00009 0.00034 0.00006 0.00039 2.07635 A8 2.09681 -0.00020 -0.00003 -0.00049 -0.00053 2.09628 A9 2.11006 0.00011 -0.00031 0.00041 0.00010 2.11015 A10 2.15330 -0.00009 0.00059 -0.00060 -0.00001 2.15328 A11 2.05458 0.00012 -0.00053 0.00064 0.00012 2.05470 A12 2.07521 -0.00004 -0.00007 -0.00004 -0.00010 2.07510 A13 2.10116 0.00003 -0.00002 0.00009 0.00008 2.10124 A14 2.11096 -0.00001 0.00009 0.00001 0.00011 2.11107 A15 2.07096 -0.00002 -0.00008 -0.00011 -0.00019 2.07077 A16 2.09729 -0.00002 0.00009 -0.00013 -0.00004 2.09725 A17 2.08905 0.00003 -0.00011 0.00016 0.00006 2.08910 A18 2.09685 -0.00000 0.00002 -0.00004 -0.00002 2.09683 A19 2.09284 0.00001 -0.00007 0.00009 0.00002 2.09287 A20 2.09479 -0.00000 0.00002 -0.00003 -0.00001 2.09479 A21 2.09555 -0.00001 0.00005 -0.00006 -0.00002 2.09553 A22 2.09390 0.00000 -0.00001 -0.00002 -0.00003 2.09387 A23 2.09624 -0.00002 0.00007 -0.00010 -0.00004 2.09620 A24 2.09305 0.00001 -0.00005 0.00012 0.00006 2.09311 A25 2.10592 0.00001 0.00007 -0.00000 0.00007 2.10599 A26 2.07310 -0.00003 0.00008 -0.00025 -0.00017 2.07293 A27 2.10416 0.00002 -0.00016 0.00025 0.00009 2.10425 A28 2.10274 -0.00003 0.00082 -0.00019 0.00064 2.10337 A29 2.10104 0.00003 -0.00089 0.00029 -0.00060 2.10043 A30 2.07885 -0.00000 0.00010 -0.00008 0.00002 2.07887 A31 2.10388 -0.00000 -0.00008 0.00003 -0.00005 2.10384 A32 2.09076 0.00004 0.00008 0.00030 0.00038 2.09114 A33 2.08852 -0.00004 -0.00001 -0.00033 -0.00033 2.08819 A34 2.09476 0.00000 0.00005 0.00000 0.00006 2.09481 A35 2.09090 -0.00001 -0.00005 -0.00001 -0.00006 2.09084 A36 2.09752 0.00000 -0.00001 0.00001 0.00001 2.09753 A37 2.09037 -0.00000 -0.00001 -0.00002 -0.00003 2.09034 A38 2.09668 0.00000 -0.00000 0.00003 0.00003 2.09671 A39 2.09613 -0.00000 0.00001 -0.00001 0.00001 2.09614 A40 2.09716 0.00001 -0.00005 0.00005 0.00000 2.09716 A41 2.09539 -0.00001 0.00001 -0.00004 -0.00003 2.09536 A42 2.09064 -0.00000 0.00003 -0.00000 0.00003 2.09067 A43 2.10135 -0.00000 -0.00002 0.00002 0.00000 2.10136 A44 2.09098 -0.00004 -0.00012 -0.00020 -0.00032 2.09065 A45 2.09085 0.00004 0.00014 0.00018 0.00032 2.09117 A46 1.87611 -0.00001 0.00020 -0.00028 -0.00008 1.87602 D1 1.28258 -0.00006 -0.00357 -0.00028 -0.00385 1.27874 D2 -1.83033 -0.00001 -0.00288 0.00055 -0.00233 -1.83266 D3 -2.85933 -0.00002 -0.00383 -0.00037 -0.00420 -2.86353 D4 0.31094 0.00002 -0.00315 0.00047 -0.00268 0.30826 D5 -0.79775 -0.00004 -0.00322 -0.00067 -0.00389 -0.80164 D6 2.37252 0.00001 -0.00253 0.00016 -0.00238 2.37015 D7 -2.21144 -0.00001 0.01070 0.00001 0.01071 -2.20074 D8 0.96644 -0.00003 0.00973 -0.00064 0.00908 0.97553 D9 1.97934 0.00006 0.01119 0.00031 0.01151 1.99085 D10 -1.12596 0.00004 0.01022 -0.00034 0.00988 -1.11608 D11 -0.13443 0.00003 0.01042 0.00055 0.01097 -0.12346 D12 3.04346 0.00001 0.00944 -0.00010 0.00934 3.05280 D13 -3.09255 0.00004 0.00010 -0.00082 -0.00072 -3.09327 D14 -0.96407 -0.00007 -0.00079 -0.00135 -0.00213 -0.96621 D15 1.14168 -0.00002 -0.00028 -0.00115 -0.00144 1.14024 D16 0.29323 0.00001 0.01106 0.00029 0.01136 0.30459 D17 -2.86381 0.00002 0.01062 0.00041 0.01103 -2.85278 D18 -2.87727 -0.00004 0.01038 -0.00056 0.00982 -2.86745 D19 0.24888 -0.00003 0.00994 -0.00045 0.00950 0.25837 D20 3.12240 0.00003 -0.00055 0.00047 -0.00009 3.12231 D21 -0.00378 0.00001 -0.00061 0.00098 0.00037 -0.00341 D22 -0.00358 0.00001 -0.00011 0.00035 0.00024 -0.00334 D23 -3.12975 -0.00000 -0.00016 0.00086 0.00070 -3.12906 D24 -3.13169 -0.00001 0.00044 -0.00049 -0.00006 -3.13175 D25 0.01474 -0.00001 0.00033 -0.00009 0.00024 0.01498 D26 -0.00484 0.00000 0.00002 -0.00039 -0.00037 -0.00520 D27 -3.14158 -0.00000 -0.00009 0.00002 -0.00007 3.14153 D28 0.00857 -0.00002 0.00007 -0.00006 0.00001 0.00858 D29 -3.13169 -0.00001 0.00024 -0.00013 0.00011 -3.13158 D30 3.13510 -0.00000 0.00013 -0.00057 -0.00044 3.13466 D31 -0.00516 0.00000 0.00030 -0.00064 -0.00034 -0.00550 D32 -0.00516 0.00001 0.00005 -0.00019 -0.00014 -0.00530 D33 3.13726 0.00001 -0.00003 -0.00007 -0.00009 3.13717 D34 3.13510 0.00001 -0.00012 -0.00012 -0.00024 3.13486 D35 -0.00567 0.00000 -0.00020 0.00001 -0.00019 -0.00586 D36 -0.00322 0.00000 -0.00014 0.00015 0.00001 -0.00321 D37 3.13813 0.00000 -0.00039 0.00040 0.00001 3.13813 D38 3.13755 0.00001 -0.00006 0.00003 -0.00003 3.13751 D39 -0.00430 0.00001 -0.00031 0.00027 -0.00004 -0.00434 D40 0.00824 -0.00001 0.00010 0.00014 0.00024 0.00849 D41 -3.13828 -0.00001 0.00021 -0.00027 -0.00006 -3.13834 D42 -3.13310 -0.00001 0.00035 -0.00010 0.00025 -3.13285 D43 0.00356 -0.00001 0.00047 -0.00052 -0.00005 0.00351 D44 -3.10836 -0.00001 -0.00109 -0.00026 -0.00135 -3.10971 D45 0.02711 -0.00000 -0.00114 -0.00020 -0.00134 0.02577 D46 -0.00261 0.00001 -0.00015 0.00039 0.00024 -0.00237 D47 3.13287 0.00001 -0.00021 0.00045 0.00025 3.13311 D48 3.10736 0.00000 0.00098 0.00035 0.00132 3.10868 D49 -0.02948 0.00001 0.00100 0.00046 0.00146 -0.02802 D50 0.00156 -0.00001 -0.00000 -0.00029 -0.00029 0.00127 D51 -3.13527 -0.00001 0.00003 -0.00019 -0.00016 -3.13543 D52 0.00069 -0.00000 0.00014 -0.00019 -0.00005 0.00065 D53 3.13875 -0.00000 -0.00003 -0.00017 -0.00019 3.13856 D54 -3.13479 -0.00000 0.00020 -0.00025 -0.00005 -3.13484 D55 0.00327 -0.00000 0.00003 -0.00023 -0.00020 0.00307 D56 0.00228 -0.00000 0.00002 -0.00012 -0.00010 0.00218 D57 -3.14097 0.00000 -0.00010 0.00004 -0.00006 -3.14103 D58 -3.13577 -0.00000 0.00019 -0.00014 0.00005 -3.13572 D59 0.00417 0.00000 0.00007 0.00002 0.00009 0.00426 D60 -0.00332 0.00000 -0.00018 0.00023 0.00005 -0.00327 D61 3.14107 0.00000 -0.00010 0.00003 -0.00007 3.14100 D62 3.13993 -0.00000 -0.00006 0.00006 0.00001 3.13994 D63 0.00113 -0.00000 0.00002 -0.00013 -0.00011 0.00102 D64 0.00139 0.00000 0.00017 -0.00002 0.00015 0.00153 D65 3.13823 -0.00000 0.00014 -0.00012 0.00001 3.13824 D66 3.14020 0.00001 0.00009 0.00018 0.00027 3.14046 D67 -0.00615 0.00000 0.00006 0.00007 0.00013 -0.00602 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.041875 0.001800 NO RMS Displacement 0.010692 0.001200 NO Predicted change in Energy=-1.047522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095951 0.042504 -0.105816 2 6 0 0.063557 0.149690 1.426617 3 6 0 1.352410 0.107973 2.182632 4 6 0 2.600735 0.329182 1.589203 5 6 0 3.759817 0.298058 2.356551 6 6 0 3.688039 0.036143 3.721008 7 6 0 2.450278 -0.189396 4.321423 8 6 0 1.292888 -0.148599 3.558991 9 1 0 0.326861 -0.319256 4.015650 10 1 0 2.391088 -0.396776 5.382912 11 1 0 4.593004 0.008378 4.315974 12 1 0 4.718858 0.479973 1.887472 13 1 0 2.684308 0.541449 0.532518 14 8 0 -1.000282 0.234798 2.009899 15 6 0 0.417557 -1.379927 -0.541784 16 6 0 1.473618 -1.630495 -1.417601 17 6 0 1.744707 -2.927330 -1.846572 18 6 0 0.959212 -3.985846 -1.402341 19 6 0 -0.099920 -3.742911 -0.529751 20 6 0 -0.368737 -2.448425 -0.101288 21 1 0 -1.195630 -2.265448 0.574798 22 1 0 -0.715096 -4.563867 -0.181243 23 1 0 1.168862 -4.995510 -1.734527 24 1 0 2.566359 -3.107865 -2.529263 25 1 0 2.085976 -0.809091 -1.772718 26 8 0 -1.172275 0.476651 -0.587707 27 1 0 -1.170493 0.368877 -1.547038 28 1 0 0.876911 0.709601 -0.482158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536518 0.000000 3 C 2.611507 1.494805 0.000000 4 C 3.037963 2.548710 1.399788 0.000000 5 C 4.421818 3.814332 2.421155 1.390418 0.000000 6 C 5.248592 4.291153 2.797664 2.410953 1.391221 7 C 5.019669 3.767137 2.422430 2.785065 2.411063 8 C 3.860050 2.479365 1.401333 2.412220 2.780486 9 H 4.143751 2.644302 2.143415 3.388011 3.862496 10 H 5.965464 4.622586 3.402266 3.868230 3.393387 11 H 6.306891 5.374406 3.881045 3.392246 2.148826 12 H 5.053301 4.689702 3.399776 2.144329 1.082999 13 H 2.712196 2.796645 2.164424 1.081029 2.131445 14 O 2.390597 1.216230 2.362431 3.626736 4.773124 15 C 1.522106 2.517865 3.241950 3.496916 4.731457 16 C 2.533313 3.639630 3.999831 3.761861 4.815625 17 C 3.816876 4.796674 5.059788 4.810635 5.668337 18 C 4.319004 5.089976 5.455822 5.501218 6.350156 19 C 3.814112 4.359638 4.929056 5.325922 6.289495 20 C 2.533906 3.044926 3.835858 4.403478 5.534356 21 H 2.730945 2.853777 3.835462 4.708876 5.856847 22 H 4.677835 5.040748 5.629261 6.170182 7.078387 23 H 5.402354 6.139024 6.436099 6.438151 7.174387 24 H 4.679832 5.703040 5.832430 5.364348 6.074194 25 H 2.732028 3.904508 4.126006 3.586524 4.591120 26 O 1.424465 2.385725 3.766263 4.358473 5.746833 27 H 1.946155 3.227003 4.510383 4.905073 6.288957 28 H 1.093870 2.149062 2.772934 2.721548 4.066790 6 7 8 9 10 6 C 0.000000 7 C 1.394065 0.000000 8 C 2.407723 1.386550 0.000000 9 H 3.392733 2.149246 1.082067 0.000000 10 H 2.152075 1.083176 2.143438 2.477185 0.000000 11 H 1.083382 2.151840 3.389459 4.289232 2.480109 12 H 2.149750 3.393910 3.863464 4.945457 4.290141 13 H 3.380722 3.865838 3.401728 4.293085 4.948997 14 O 4.994768 4.174859 2.793797 2.468060 4.824676 15 C 5.556321 5.403711 4.370209 4.680112 6.321664 16 C 5.838377 5.997252 5.195685 5.705666 6.972145 17 C 6.599747 6.785151 6.094718 6.570995 7.686804 18 C 7.061982 7.028355 6.280972 6.572547 7.808415 19 C 6.833655 6.531835 5.619324 5.706507 7.236113 20 C 6.102496 5.710554 4.631181 4.686832 6.473203 21 H 6.248694 5.624929 4.424836 4.236166 6.282869 22 H 7.468283 7.030618 6.125025 6.059398 7.613991 23 H 7.837515 7.836790 7.178388 7.459279 8.561550 24 H 7.085819 7.447337 6.888092 7.458389 8.365599 25 H 5.784639 6.136390 5.430686 6.069566 7.173991 26 O 6.510125 6.137268 4.864470 4.906299 7.007762 27 H 7.174145 6.918127 5.692763 5.801646 7.829131 28 H 5.101234 5.134011 4.152159 4.646652 6.157585 11 12 13 14 15 11 H 0.000000 12 H 2.477068 0.000000 13 H 4.271045 2.445215 0.000000 14 O 6.054262 5.725702 3.981569 0.000000 15 C 6.554354 5.278419 3.159742 3.335969 0.000000 16 C 6.729811 5.090105 3.160075 4.620309 1.394671 17 C 7.396496 5.865013 4.309913 5.692661 2.420384 18 C 7.864947 6.700847 5.216899 5.770340 2.797278 19 C 7.718598 6.848091 5.218820 4.804440 2.419013 20 C 7.082863 6.197927 4.319970 3.472124 1.397849 21 H 7.257751 6.651437 4.788985 2.889447 2.152504 22 H 8.325041 7.697257 6.174922 5.282955 3.398583 23 H 8.565757 7.463395 6.172033 6.788375 3.880662 24 H 7.789449 6.083862 4.765071 6.670705 3.398999 25 H 6.635180 4.689429 2.737895 4.992282 2.150506 26 O 7.583126 6.389990 4.016508 2.614504 2.444700 27 H 8.229384 6.818552 4.383358 3.563531 2.567246 28 H 6.109266 4.519782 2.079549 3.155889 2.140254 16 17 18 19 20 16 C 0.000000 17 C 1.392583 0.000000 18 C 2.410918 1.390970 0.000000 19 C 2.779677 2.408700 1.393625 0.000000 20 C 2.407480 2.782446 2.412436 1.389798 0.000000 21 H 3.390827 3.866096 3.392961 2.145578 1.083663 22 H 3.863124 3.391490 2.151394 1.083452 2.145100 23 H 3.393619 2.149772 1.083385 2.151813 3.394013 24 H 2.147672 1.083407 2.150285 3.392694 3.865838 25 H 1.084340 2.146825 3.390950 3.863989 3.392154 26 O 3.482749 4.656245 5.012060 4.354080 3.072189 27 H 3.317463 4.410566 4.849761 4.368958 3.266526 28 H 2.589819 3.980197 4.785471 4.558655 3.416113 21 22 23 24 25 21 H 0.000000 22 H 2.466827 0.000000 23 H 4.286845 2.479578 0.000000 24 H 4.949486 4.289649 2.479477 0.000000 25 H 4.289609 4.947438 4.285868 2.467283 0.000000 26 O 2.978435 5.077504 6.061409 5.531345 3.697782 27 H 3.382675 5.138554 5.855287 5.197745 3.470322 28 H 3.776705 5.516748 5.848244 4.649507 2.331054 26 27 28 26 O 0.000000 27 H 0.965368 0.000000 28 H 2.065084 2.332794 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 -0.677874 1.237786 -0.894784 2 6 0 0.573728 1.432593 -0.025053 3 6 0 1.631942 0.376862 -0.032501 4 6 0 1.735739 -0.602354 -1.027373 5 6 0 2.759655 -1.542084 -0.985340 6 6 0 3.684546 -1.522165 0.053734 7 6 0 3.588111 -0.553664 1.051794 8 6 0 2.573409 0.390129 1.005381 9 1 0 2.491308 1.147998 1.773342 10 1 0 4.304629 -0.537263 1.863953 11 1 0 4.479016 -2.258008 0.086436 12 1 0 2.834796 -2.288972 -1.765980 13 1 0 1.034486 -0.636398 -1.849389 14 8 0 0.679443 2.418005 0.679931 15 6 0 -1.593253 0.179398 -0.295866 16 6 0 -2.013502 -0.908421 -1.060815 17 6 0 -2.881211 -1.856954 -0.525415 18 6 0 -3.336881 -1.723920 0.782050 19 6 0 -2.924037 -0.637795 1.551519 20 6 0 -2.057022 0.307535 1.016567 21 1 0 -1.742037 1.151577 1.618815 22 1 0 -3.276526 -0.529292 2.570267 23 1 0 -4.011553 -2.461091 1.200524 24 1 0 -3.202187 -2.695750 -1.131357 25 1 0 -1.667071 -1.014784 -2.082807 26 8 0 -1.321119 2.504288 -1.001123 27 1 0 -2.131292 2.376349 -1.510227 28 1 0 -0.360260 0.905602 -1.887421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8180456 0.3732637 0.3154485 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 1009.1075155823 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= 1.55D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001072 0.000678 -0.000929 Ang= -0.18 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= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2042 462. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 882 860. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370167766 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.000178016 -0.000035991 -0.000132596 2 6 0.000130788 0.000058340 0.000147300 3 6 -0.000136044 -0.000010653 0.000014714 4 6 0.000001354 0.000000870 -0.000026552 5 6 0.000007134 -0.000002744 -0.000031669 6 6 0.000011912 0.000010942 0.000002328 7 6 -0.000035131 -0.000013606 -0.000010518 8 6 0.000037127 -0.000014031 0.000034886 9 1 -0.000006521 0.000000716 -0.000002844 10 1 0.000006965 0.000013538 0.000001666 11 1 0.000000344 -0.000004409 0.000001772 12 1 0.000000734 -0.000005954 0.000005927 13 1 -0.000028954 0.000003291 -0.000019317 14 8 -0.000038647 -0.000052072 -0.000018715 15 6 -0.000035424 0.000024788 0.000056487 16 6 -0.000001718 0.000030950 0.000027421 17 6 0.000000214 -0.000017123 -0.000002307 18 6 0.000014116 0.000000574 -0.000010976 19 6 -0.000000609 0.000024896 0.000000736 20 6 -0.000001381 -0.000054997 0.000002103 21 1 0.000009904 0.000009608 -0.000003771 22 1 0.000000655 -0.000001596 0.000000151 23 1 -0.000001176 -0.000000908 -0.000000577 24 1 -0.000000229 0.000004624 -0.000002230 25 1 0.000020055 0.000009444 -0.000012124 26 8 -0.000115527 0.000039418 0.000004164 27 1 0.000011255 0.000025522 -0.000010359 28 1 -0.000029212 -0.000043439 -0.000015098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178016 RMS 0.000042931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165965 RMS 0.000031165 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= -1.44D-06 DEPred=-1.05D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 1.1438D+00 1.0213D-01 Trust test= 1.38D+00 RLast= 3.40D-02 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00128 0.00185 0.00797 0.01361 0.01462 Eigenvalues --- 0.01784 0.02083 0.02143 0.02166 0.02172 Eigenvalues --- 0.02181 0.02182 0.02186 0.02189 0.02193 Eigenvalues --- 0.02197 0.02205 0.02205 0.02209 0.02220 Eigenvalues --- 0.02277 0.02524 0.04265 0.06340 0.06362 Eigenvalues --- 0.08253 0.15638 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16020 Eigenvalues --- 0.16066 0.16127 0.17991 0.19023 0.21969 Eigenvalues --- 0.21991 0.22000 0.22034 0.23230 0.23695 Eigenvalues --- 0.24000 0.24229 0.25348 0.28866 0.30271 Eigenvalues --- 0.32337 0.34471 0.35492 0.35560 0.35580 Eigenvalues --- 0.35586 0.35588 0.35590 0.35613 0.35634 Eigenvalues --- 0.35655 0.35823 0.40502 0.41923 0.42406 Eigenvalues --- 0.42427 0.42550 0.45811 0.46250 0.46285 Eigenvalues --- 0.46619 0.46919 0.47023 0.47185 0.47656 Eigenvalues --- 0.52687 0.54376 0.97365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.47146676D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61979 -0.71535 -0.01215 0.02421 0.04610 RFO-DIIS coefs: -0.05135 0.08239 -0.01835 0.02470 Iteration 1 RMS(Cart)= 0.01318670 RMS(Int)= 0.00005218 Iteration 2 RMS(Cart)= 0.00009431 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90360 0.00009 0.00076 0.00000 0.00076 2.90436 R2 2.87636 -0.00004 0.00002 -0.00012 -0.00010 2.87626 R3 2.69185 0.00011 0.00034 0.00008 0.00042 2.69227 R4 2.06711 -0.00004 -0.00010 -0.00007 -0.00016 2.06695 R5 2.82477 -0.00013 -0.00016 -0.00031 -0.00047 2.82430 R6 2.29834 0.00002 0.00002 0.00001 0.00003 2.29837 R7 2.64522 -0.00000 -0.00001 0.00003 0.00002 2.64524 R8 2.64814 0.00001 0.00008 -0.00004 0.00005 2.64818 R9 2.62751 -0.00001 -0.00001 -0.00001 -0.00002 2.62749 R10 2.04285 0.00002 -0.00011 0.00007 -0.00004 2.04281 R11 2.62903 0.00002 0.00000 0.00004 0.00004 2.62906 R12 2.04657 -0.00000 -0.00001 -0.00000 -0.00001 2.04656 R13 2.63440 0.00003 0.00006 0.00002 0.00008 2.63448 R14 2.04730 0.00000 0.00001 -0.00000 0.00001 2.04730 R15 2.62020 -0.00001 -0.00005 -0.00002 -0.00008 2.62012 R16 2.04691 -0.00000 -0.00001 -0.00000 -0.00001 2.04690 R17 2.04481 0.00000 -0.00004 0.00003 -0.00000 2.04481 R18 2.63555 0.00001 0.00002 -0.00000 0.00002 2.63556 R19 2.64155 0.00001 0.00006 -0.00001 0.00006 2.64161 R20 2.63160 0.00002 0.00003 0.00001 0.00004 2.63164 R21 2.04911 0.00002 0.00007 0.00001 0.00008 2.04919 R22 2.62855 -0.00000 -0.00003 0.00002 -0.00002 2.62854 R23 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R24 2.63357 0.00001 0.00002 -0.00001 0.00001 2.63358 R25 2.04730 0.00000 0.00000 -0.00000 0.00000 2.04730 R26 2.62634 -0.00002 -0.00004 -0.00001 -0.00005 2.62629 R27 2.04743 0.00000 0.00001 0.00000 0.00001 2.04744 R28 2.04783 -0.00001 -0.00007 0.00001 -0.00006 2.04777 R29 1.82428 0.00001 0.00002 0.00001 0.00003 1.82431 A1 1.93404 -0.00005 0.00024 -0.00013 0.00011 1.93415 A2 1.87273 -0.00002 -0.00079 0.00012 -0.00068 1.87205 A3 1.89193 0.00003 0.00041 0.00007 0.00048 1.89241 A4 1.95632 0.00007 -0.00015 0.00015 -0.00001 1.95631 A5 1.89708 -0.00001 0.00030 -0.00015 0.00015 1.89723 A6 1.91068 -0.00002 0.00000 -0.00005 -0.00005 1.91063 A7 2.07635 -0.00010 0.00074 -0.00037 0.00038 2.07673 A8 2.09628 0.00001 -0.00086 0.00025 -0.00060 2.09568 A9 2.11015 0.00009 0.00013 0.00011 0.00025 2.11041 A10 2.15328 -0.00017 -0.00022 -0.00027 -0.00049 2.15279 A11 2.05470 0.00014 0.00028 0.00017 0.00045 2.05515 A12 2.07510 0.00003 -0.00006 0.00010 0.00005 2.07515 A13 2.10124 0.00000 0.00010 -0.00006 0.00004 2.10128 A14 2.11107 -0.00003 -0.00013 -0.00004 -0.00017 2.11090 A15 2.07077 0.00003 0.00004 0.00010 0.00015 2.07092 A16 2.09725 -0.00002 -0.00008 -0.00002 -0.00010 2.09715 A17 2.08910 0.00002 0.00009 0.00003 0.00012 2.08922 A18 2.09683 0.00000 -0.00001 -0.00001 -0.00002 2.09681 A19 2.09287 0.00001 0.00003 0.00002 0.00006 2.09293 A20 2.09479 -0.00000 -0.00001 0.00002 0.00000 2.09479 A21 2.09553 -0.00001 -0.00002 -0.00004 -0.00006 2.09547 A22 2.09387 0.00001 0.00000 0.00002 0.00002 2.09390 A23 2.09620 -0.00001 -0.00005 -0.00003 -0.00008 2.09612 A24 2.09311 0.00000 0.00004 0.00001 0.00005 2.09316 A25 2.10599 -0.00003 -0.00000 -0.00007 -0.00007 2.10592 A26 2.07293 0.00001 -0.00013 0.00006 -0.00007 2.07286 A27 2.10425 0.00002 0.00013 0.00001 0.00014 2.10439 A28 2.10337 -0.00004 0.00001 -0.00026 -0.00025 2.10312 A29 2.10043 0.00004 0.00001 0.00026 0.00027 2.10071 A30 2.07887 0.00000 -0.00001 -0.00001 -0.00002 2.07884 A31 2.10384 -0.00001 0.00000 -0.00000 -0.00000 2.10383 A32 2.09114 0.00002 0.00019 -0.00007 0.00013 2.09127 A33 2.08819 -0.00001 -0.00020 0.00007 -0.00012 2.08806 A34 2.09481 0.00000 0.00001 0.00000 0.00001 2.09483 A35 2.09084 -0.00000 -0.00003 -0.00000 -0.00003 2.09081 A36 2.09753 0.00000 0.00002 -0.00000 0.00002 2.09754 A37 2.09034 -0.00000 -0.00002 -0.00000 -0.00002 2.09031 A38 2.09671 0.00001 0.00001 0.00003 0.00004 2.09675 A39 2.09614 -0.00000 0.00001 -0.00002 -0.00002 2.09612 A40 2.09716 0.00001 0.00004 -0.00001 0.00003 2.09719 A41 2.09536 -0.00000 -0.00003 0.00001 -0.00002 2.09533 A42 2.09067 -0.00000 -0.00001 -0.00000 -0.00001 2.09066 A43 2.10136 0.00000 -0.00002 0.00002 0.00000 2.10136 A44 2.09065 -0.00001 -0.00022 0.00003 -0.00019 2.09046 A45 2.09117 0.00001 0.00024 -0.00005 0.00019 2.09136 A46 1.87602 -0.00000 -0.00001 -0.00013 -0.00015 1.87588 D1 1.27874 -0.00003 0.00657 -0.00027 0.00630 1.28503 D2 -1.83266 -0.00001 0.00518 0.00002 0.00519 -1.82747 D3 -2.86353 0.00001 0.00601 -0.00009 0.00591 -2.85761 D4 0.30826 0.00003 0.00462 0.00019 0.00481 0.31307 D5 -0.80164 0.00000 0.00579 -0.00005 0.00575 -0.79590 D6 2.37015 0.00002 0.00440 0.00024 0.00464 2.37478 D7 -2.20074 0.00000 -0.00107 -0.00004 -0.00110 -2.20184 D8 0.97553 -0.00000 -0.00123 0.00012 -0.00111 0.97442 D9 1.99085 0.00002 -0.00012 -0.00019 -0.00031 1.99053 D10 -1.11608 0.00001 -0.00028 -0.00003 -0.00032 -1.11639 D11 -0.12346 0.00000 -0.00022 -0.00012 -0.00035 -0.12381 D12 3.05280 -0.00000 -0.00039 0.00004 -0.00035 3.05245 D13 -3.09327 0.00000 -0.00112 -0.00081 -0.00193 -3.09519 D14 -0.96621 -0.00004 -0.00144 -0.00080 -0.00225 -0.96846 D15 1.14024 -0.00002 -0.00116 -0.00093 -0.00210 1.13814 D16 0.30459 -0.00002 -0.02091 0.00015 -0.02076 0.28383 D17 -2.85278 -0.00001 -0.01979 0.00009 -0.01970 -2.87248 D18 -2.86745 -0.00003 -0.01952 -0.00014 -0.01965 -2.88710 D19 0.25837 -0.00003 -0.01840 -0.00020 -0.01860 0.23977 D20 3.12231 0.00001 0.00188 -0.00014 0.00174 3.12405 D21 -0.00341 0.00000 0.00024 -0.00013 0.00011 -0.00330 D22 -0.00334 0.00000 0.00075 -0.00008 0.00067 -0.00266 D23 -3.12906 -0.00000 -0.00089 -0.00007 -0.00096 -3.13002 D24 -3.13175 -0.00000 -0.00068 0.00011 -0.00057 -3.13232 D25 0.01498 -0.00001 -0.00118 0.00004 -0.00114 0.01384 D26 -0.00520 0.00000 0.00039 0.00005 0.00043 -0.00477 D27 3.14153 -0.00000 -0.00011 -0.00003 -0.00014 3.14139 D28 0.00858 -0.00001 -0.00126 0.00007 -0.00119 0.00739 D29 -3.13158 -0.00001 -0.00119 0.00001 -0.00119 -3.13277 D30 3.13466 -0.00000 0.00034 0.00006 0.00040 3.13506 D31 -0.00550 0.00000 0.00041 -0.00000 0.00040 -0.00510 D32 -0.00530 0.00001 0.00064 -0.00004 0.00061 -0.00469 D33 3.13717 0.00000 0.00067 -0.00015 0.00051 3.13768 D34 3.13486 0.00000 0.00057 0.00003 0.00060 3.13547 D35 -0.00586 0.00000 0.00060 -0.00009 0.00051 -0.00535 D36 -0.00321 0.00000 0.00049 0.00000 0.00049 -0.00272 D37 3.13813 0.00000 0.00062 -0.00004 0.00059 3.13872 D38 3.13751 0.00000 0.00046 0.00012 0.00058 3.13810 D39 -0.00434 0.00001 0.00060 0.00008 0.00068 -0.00365 D40 0.00849 -0.00001 -0.00100 -0.00001 -0.00101 0.00748 D41 -3.13834 -0.00000 -0.00050 0.00007 -0.00043 -3.13877 D42 -3.13285 -0.00001 -0.00114 0.00003 -0.00111 -3.13396 D43 0.00351 -0.00000 -0.00064 0.00011 -0.00053 0.00298 D44 -3.10971 -0.00000 0.00001 -0.00016 -0.00015 -3.10986 D45 0.02577 -0.00000 -0.00021 0.00016 -0.00006 0.02571 D46 -0.00237 0.00000 0.00017 -0.00031 -0.00014 -0.00251 D47 3.13311 0.00000 -0.00005 0.00000 -0.00005 3.13307 D48 3.10868 0.00000 0.00002 0.00005 0.00007 3.10875 D49 -0.02802 0.00000 0.00007 -0.00002 0.00005 -0.02797 D50 0.00127 -0.00000 -0.00014 0.00021 0.00007 0.00135 D51 -3.13543 -0.00000 -0.00009 0.00015 0.00005 -3.13538 D52 0.00065 -0.00000 -0.00009 0.00021 0.00011 0.00076 D53 3.13856 -0.00000 -0.00014 0.00020 0.00006 3.13862 D54 -3.13484 -0.00000 0.00012 -0.00011 0.00002 -3.13482 D55 0.00307 -0.00000 0.00008 -0.00011 -0.00003 0.00304 D56 0.00218 -0.00000 -0.00001 -0.00000 -0.00002 0.00216 D57 -3.14103 -0.00000 0.00005 -0.00010 -0.00004 -3.14107 D58 -3.13572 -0.00000 0.00003 0.00000 0.00004 -3.13568 D59 0.00426 -0.00000 0.00010 -0.00009 0.00001 0.00427 D60 -0.00327 0.00000 0.00004 -0.00009 -0.00005 -0.00332 D61 3.14100 0.00000 -0.00005 0.00002 -0.00003 3.14096 D62 3.13994 0.00000 -0.00003 0.00000 -0.00002 3.13992 D63 0.00102 0.00000 -0.00012 0.00012 -0.00000 0.00101 D64 0.00153 0.00000 0.00004 -0.00002 0.00002 0.00156 D65 3.13824 0.00000 -0.00001 0.00005 0.00004 3.13828 D66 3.14046 0.00000 0.00013 -0.00013 0.00000 3.14047 D67 -0.00602 -0.00000 0.00008 -0.00006 0.00002 -0.00600 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.068506 0.001800 NO RMS Displacement 0.013186 0.001200 NO Predicted change in Energy=-2.957176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095925 0.039349 -0.101680 2 6 0 0.063114 0.140914 1.431533 3 6 0 1.351827 0.104489 2.187571 4 6 0 2.600595 0.311833 1.590052 5 6 0 3.760371 0.284807 2.356483 6 6 0 3.688586 0.042205 3.724526 7 6 0 2.450284 -0.168742 4.329208 8 6 0 1.292400 -0.133276 3.567332 9 1 0 0.325973 -0.293093 4.027050 10 1 0 2.391174 -0.360524 5.393627 11 1 0 4.593980 0.018035 4.319001 12 1 0 4.719921 0.454790 1.883998 13 1 0 2.683998 0.508586 0.530378 14 8 0 -1.001456 0.218539 2.014556 15 6 0 0.417441 -1.381408 -0.542951 16 6 0 1.472943 -1.628318 -1.420495 17 6 0 1.744309 -2.923489 -1.854357 18 6 0 0.959589 -3.983958 -1.413453 19 6 0 -0.099049 -3.744641 -0.539255 20 6 0 -0.368109 -2.451880 -0.105843 21 1 0 -1.194529 -2.271554 0.571483 22 1 0 -0.713647 -4.567132 -0.193342 23 1 0 1.169406 -4.992323 -1.749459 24 1 0 2.565554 -3.101148 -2.538290 25 1 0 2.084792 -0.805414 -1.773143 26 8 0 -1.172777 0.475180 -0.581456 27 1 0 -1.170575 0.372755 -1.541387 28 1 0 0.876522 0.707954 -0.475847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536923 0.000000 3 C 2.611935 1.494557 0.000000 4 C 3.034728 2.548166 1.399801 0.000000 5 C 4.419386 3.813914 2.421184 1.390405 0.000000 6 C 5.248530 4.290875 2.797598 2.410893 1.391241 7 C 5.021859 3.767093 2.422369 2.785053 2.411156 8 C 3.863030 2.479509 1.401358 2.412288 2.780617 9 H 4.148476 2.644649 2.143392 3.388038 3.862622 10 H 5.968791 4.622715 3.402246 3.868217 3.393434 11 H 6.306772 5.374135 3.880983 3.392207 2.148849 12 H 5.049440 4.689253 3.399842 2.144385 1.082993 13 H 2.705144 2.795764 2.164316 1.081007 2.131505 14 O 2.390567 1.216245 2.362389 3.628178 4.774547 15 C 1.522053 2.518253 3.246032 3.490405 4.728443 16 C 2.533094 3.640310 4.004426 3.754887 4.812269 17 C 3.816734 4.797296 5.065559 4.802551 5.664702 18 C 4.318989 5.090400 5.462292 5.492519 6.346586 19 C 3.814193 4.359797 4.935223 5.317613 6.286244 20 C 2.534082 3.045005 3.840957 4.396291 5.531442 21 H 2.731061 2.853305 3.839433 4.702588 5.854249 22 H 4.677978 5.040761 5.635510 6.161898 7.075291 23 H 5.402339 6.139439 6.442902 6.429208 7.170771 24 H 4.679622 5.703741 5.838066 5.356573 6.070509 25 H 2.731850 3.905466 4.129458 3.581253 4.588023 26 O 1.424689 2.385641 3.765441 4.356658 5.744883 27 H 1.946263 3.227071 4.509945 4.902177 6.286123 28 H 1.093784 2.149712 2.771981 2.719793 4.064201 6 7 8 9 10 6 C 0.000000 7 C 1.394105 0.000000 8 C 2.407740 1.386509 0.000000 9 H 3.392803 2.149293 1.082064 0.000000 10 H 2.152061 1.083173 2.143432 2.477324 0.000000 11 H 1.083386 2.151842 3.389445 4.289280 2.480017 12 H 2.149750 3.393979 3.863591 4.945582 4.290140 13 H 3.380723 3.865811 3.401709 4.292981 4.948968 14 O 4.995155 4.173980 2.792250 2.464542 4.823212 15 C 5.562232 5.416728 4.383813 4.698692 6.338832 16 C 5.845593 6.012041 5.210198 5.724868 6.991617 17 C 6.610560 6.806138 6.114264 6.597092 7.714953 18 C 7.075044 7.053807 6.304501 6.604774 7.843154 19 C 6.845890 6.556529 5.642884 5.739771 7.269976 20 C 6.111380 5.729375 4.650315 4.714119 6.498583 21 H 6.256194 5.641540 4.442089 4.262297 6.305741 22 H 7.481666 7.057602 6.150282 6.095894 7.651777 23 H 7.852214 7.864972 7.203731 7.494145 8.600580 24 H 7.096812 7.468254 6.907084 7.483622 8.393852 25 H 5.789213 6.146350 5.440619 6.082611 7.187099 26 O 6.508594 6.136434 4.864130 4.906610 7.007265 27 H 7.172904 6.918650 5.693972 5.804352 7.830592 28 H 5.098437 5.131654 4.150653 4.645565 6.155204 11 12 13 14 15 11 H 0.000000 12 H 2.477066 0.000000 13 H 4.271105 2.445437 0.000000 14 O 6.054715 5.727741 3.983652 0.000000 15 C 6.560526 5.270013 3.140286 3.333758 0.000000 16 C 6.737445 5.079555 3.136705 4.618778 1.394680 17 C 7.408343 5.851696 4.283588 5.690348 2.420409 18 C 7.879453 6.686985 5.189896 5.766969 2.797314 19 C 7.732070 6.835923 5.194171 4.800321 2.419017 20 C 7.092394 6.188396 4.299360 3.468193 1.397878 21 H 7.265875 6.643520 4.772195 2.884493 2.152387 22 H 8.340018 7.684966 6.150665 5.278286 3.398591 23 H 8.582401 7.448437 6.144238 6.784802 3.880699 24 H 7.801683 6.069813 4.739298 6.668755 3.399011 25 H 6.639903 4.680459 2.718797 4.992001 2.150628 26 O 7.581488 6.387705 4.013977 2.614287 2.444830 27 H 8.228005 6.814538 4.378173 3.563301 2.568220 28 H 6.106231 4.517153 2.078270 3.157283 2.140255 16 17 18 19 20 16 C 0.000000 17 C 1.392604 0.000000 18 C 2.410938 1.390962 0.000000 19 C 2.779670 2.408683 1.393633 0.000000 20 C 2.407496 2.782450 2.412445 1.389773 0.000000 21 H 3.390743 3.866069 3.393011 2.145647 1.083632 22 H 3.863121 3.391471 2.151391 1.083456 2.145074 23 H 3.393654 2.149789 1.083385 2.151810 3.394006 24 H 2.147672 1.083407 2.150287 3.392689 3.865841 25 H 1.084385 2.146804 3.390958 3.864026 3.392266 26 O 3.482603 4.656245 5.012296 4.354487 3.072683 27 H 3.317694 4.411318 4.851279 4.370970 3.268532 28 H 2.589642 3.980041 4.785399 4.558657 3.416220 21 22 23 24 25 21 H 0.000000 22 H 2.466958 0.000000 23 H 4.286904 2.479552 0.000000 24 H 4.949459 4.289644 2.479522 0.000000 25 H 4.289614 4.947479 4.285872 2.467180 0.000000 26 O 2.978974 5.078025 6.061653 5.531225 3.697539 27 H 3.384843 5.140864 5.856865 5.198123 3.469756 28 H 3.776720 5.516790 5.848165 4.649276 2.330918 26 27 28 26 O 0.000000 27 H 0.965382 0.000000 28 H 2.065179 2.332025 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 -0.675317 1.231561 -0.899231 2 6 0 0.575357 1.428222 -0.027870 3 6 0 1.634616 0.373875 -0.032752 4 6 0 1.726014 -0.620484 -1.013740 5 6 0 2.750183 -1.559840 -0.969975 6 6 0 3.688589 -1.523435 0.056486 7 6 0 3.604997 -0.539300 1.040365 8 6 0 2.589232 0.403230 0.992748 9 1 0 2.516673 1.172905 1.749847 10 1 0 4.332456 -0.509804 1.842361 11 1 0 4.483582 -2.258660 0.090463 12 1 0 2.815019 -2.319307 -1.739312 13 1 0 1.013746 -0.667599 -1.825547 14 8 0 0.679212 2.415126 0.675328 15 6 0 -1.594862 0.179295 -0.296058 16 6 0 -2.017373 -0.911060 -1.056152 17 6 0 -2.888714 -1.854278 -0.517216 18 6 0 -3.345884 -1.713269 0.788879 19 6 0 -2.930871 -0.624497 1.553440 20 6 0 -2.060201 0.315465 1.015041 21 1 0 -1.743422 1.161610 1.613328 22 1 0 -3.284540 -0.509770 2.571100 23 1 0 -4.023405 -2.446248 1.210105 24 1 0 -3.211348 -2.695134 -1.119412 25 1 0 -1.669855 -1.023749 -2.077143 26 8 0 -1.314602 2.499631 -1.013476 27 1 0 -2.123301 2.371639 -1.524933 28 1 0 -0.357072 0.893164 -1.889469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8205040 0.3724765 0.3147475 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 1008.9982860659 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= 1.53D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002940 -0.000409 0.000683 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1790 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1830 484. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370166212 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.000040070 -0.000036900 -0.000016217 2 6 0.000081811 0.000059471 0.000032234 3 6 -0.000068812 -0.000013021 -0.000015161 4 6 0.000042867 -0.000015804 0.000023889 5 6 0.000000470 0.000004675 -0.000018837 6 6 0.000000977 0.000002588 -0.000003008 7 6 -0.000017048 0.000004274 -0.000010808 8 6 0.000046805 -0.000019894 0.000026893 9 1 -0.000003264 -0.000005786 -0.000010894 10 1 0.000004338 -0.000002640 -0.000000819 11 1 -0.000000359 0.000001075 -0.000000877 12 1 0.000001178 0.000001790 0.000002953 13 1 -0.000005381 0.000024580 0.000040504 14 8 -0.000048596 -0.000003610 -0.000021893 15 6 -0.000029135 0.000008155 0.000023988 16 6 0.000009133 -0.000012285 0.000010781 17 6 0.000003218 0.000002245 -0.000009999 18 6 0.000005922 0.000003896 -0.000007063 19 6 -0.000003307 0.000004506 0.000001188 20 6 0.000020898 0.000000603 -0.000002466 21 1 0.000000104 -0.000004457 0.000006281 22 1 0.000001613 -0.000000002 -0.000001052 23 1 0.000002585 0.000001376 -0.000001142 24 1 0.000000520 0.000003190 -0.000003194 25 1 -0.000001816 -0.000011813 -0.000018318 26 8 -0.000055204 -0.000003510 -0.000007277 27 1 0.000002501 0.000018711 -0.000006276 28 1 -0.000032086 -0.000011413 -0.000013411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081811 RMS 0.000021741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109411 RMS 0.000019718 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= 1.55D-06 DEPred=-2.96D-07 R=-5.25D+00 Trust test=-5.25D+00 RLast= 4.20D-02 DXMaxT set to 3.40D-01 ITU= -1 1 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00082 0.00274 0.00806 0.01346 0.01479 Eigenvalues --- 0.01784 0.02071 0.02147 0.02165 0.02172 Eigenvalues --- 0.02180 0.02184 0.02186 0.02192 0.02195 Eigenvalues --- 0.02198 0.02205 0.02208 0.02219 0.02221 Eigenvalues --- 0.02279 0.02556 0.04163 0.06313 0.06374 Eigenvalues --- 0.08246 0.15296 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16027 Eigenvalues --- 0.16078 0.16143 0.17659 0.18984 0.21520 Eigenvalues --- 0.21992 0.22000 0.22021 0.22264 0.23592 Eigenvalues --- 0.23722 0.24305 0.25323 0.28849 0.30218 Eigenvalues --- 0.32368 0.34315 0.35493 0.35542 0.35580 Eigenvalues --- 0.35586 0.35589 0.35589 0.35613 0.35634 Eigenvalues --- 0.35647 0.35831 0.40630 0.41666 0.42407 Eigenvalues --- 0.42428 0.42554 0.45768 0.46189 0.46301 Eigenvalues --- 0.46636 0.46920 0.47025 0.47184 0.47637 Eigenvalues --- 0.51539 0.54347 0.97357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.77747212D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29589 0.48743 0.00000 0.21667 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01177791 RMS(Int)= 0.00003632 Iteration 2 RMS(Cart)= 0.00006235 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90436 0.00004 -0.00065 0.00091 0.00026 2.90462 R2 2.87626 0.00001 -0.00011 0.00020 0.00009 2.87635 R3 2.69227 0.00005 -0.00003 -0.00003 -0.00006 2.69221 R4 2.06695 -0.00002 0.00013 -0.00028 -0.00015 2.06680 R5 2.82430 0.00002 0.00027 -0.00041 -0.00014 2.82416 R6 2.29837 0.00003 0.00000 0.00003 0.00003 2.29840 R7 2.64524 0.00002 0.00001 0.00002 0.00003 2.64527 R8 2.64818 0.00001 -0.00006 0.00011 0.00005 2.64823 R9 2.62749 -0.00001 -0.00002 0.00003 0.00001 2.62749 R10 2.04281 -0.00004 0.00006 -0.00012 -0.00006 2.04275 R11 2.62906 -0.00001 0.00001 -0.00004 -0.00003 2.62903 R12 2.04656 0.00000 0.00001 -0.00002 -0.00001 2.04655 R13 2.63448 -0.00000 -0.00007 0.00010 0.00004 2.63451 R14 2.04730 -0.00000 -0.00001 0.00001 0.00000 2.04731 R15 2.62012 -0.00001 0.00007 -0.00012 -0.00005 2.62007 R16 2.04690 -0.00000 0.00001 -0.00001 -0.00001 2.04689 R17 2.04481 -0.00000 0.00003 -0.00003 -0.00000 2.04480 R18 2.63556 0.00003 0.00010 -0.00016 -0.00006 2.63550 R19 2.64161 -0.00001 -0.00012 0.00019 0.00007 2.64167 R20 2.63164 -0.00000 -0.00007 0.00013 0.00006 2.63170 R21 2.04919 -0.00001 -0.00004 0.00004 -0.00000 2.04919 R22 2.62854 -0.00001 0.00005 -0.00009 -0.00004 2.62850 R23 2.04734 0.00000 -0.00000 0.00001 0.00000 2.04735 R24 2.63358 0.00000 -0.00004 0.00008 0.00004 2.63362 R25 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62629 -0.00000 0.00007 -0.00013 -0.00006 2.62623 R27 2.04744 -0.00000 -0.00001 0.00002 0.00001 2.04744 R28 2.04777 0.00000 0.00006 -0.00006 -0.00000 2.04777 R29 1.82431 0.00001 -0.00001 0.00002 0.00001 1.82431 A1 1.93415 -0.00002 0.00060 -0.00171 -0.00111 1.93305 A2 1.87205 -0.00002 0.00050 -0.00051 -0.00001 1.87204 A3 1.89241 0.00003 -0.00049 0.00109 0.00060 1.89301 A4 1.95631 0.00001 -0.00021 0.00068 0.00047 1.95678 A5 1.89723 0.00001 -0.00031 0.00046 0.00015 1.89738 A6 1.91063 -0.00001 -0.00010 0.00001 -0.00009 1.91055 A7 2.07673 0.00011 -0.00045 0.00057 0.00012 2.07685 A8 2.09568 -0.00011 0.00060 -0.00094 -0.00034 2.09533 A9 2.11041 -0.00000 -0.00017 0.00034 0.00017 2.11058 A10 2.15279 0.00005 0.00025 -0.00034 -0.00010 2.15270 A11 2.05515 -0.00000 -0.00024 0.00044 0.00020 2.05535 A12 2.07515 -0.00004 -0.00001 -0.00009 -0.00011 2.07505 A13 2.10128 0.00003 -0.00003 0.00012 0.00010 2.10138 A14 2.11090 -0.00001 0.00003 -0.00006 -0.00003 2.11087 A15 2.07092 -0.00002 -0.00001 -0.00007 -0.00008 2.07083 A16 2.09715 -0.00001 0.00006 -0.00011 -0.00005 2.09710 A17 2.08922 0.00001 -0.00008 0.00014 0.00007 2.08929 A18 2.09681 -0.00000 0.00002 -0.00003 -0.00002 2.09679 A19 2.09293 -0.00000 -0.00005 0.00005 0.00000 2.09293 A20 2.09479 0.00000 0.00000 0.00001 0.00001 2.09480 A21 2.09547 0.00000 0.00005 -0.00006 -0.00002 2.09546 A22 2.09390 0.00001 0.00001 0.00001 0.00002 2.09391 A23 2.09612 -0.00001 0.00005 -0.00011 -0.00006 2.09606 A24 2.09316 0.00000 -0.00005 0.00010 0.00005 2.09321 A25 2.10592 0.00002 0.00002 0.00002 0.00004 2.10596 A26 2.07286 -0.00002 0.00010 -0.00021 -0.00011 2.07275 A27 2.10439 0.00000 -0.00012 0.00019 0.00007 2.10446 A28 2.10312 0.00003 -0.00034 0.00078 0.00045 2.10357 A29 2.10071 -0.00001 0.00031 -0.00070 -0.00038 2.10033 A30 2.07884 -0.00002 -0.00000 -0.00003 -0.00003 2.07881 A31 2.10383 0.00001 0.00003 -0.00004 -0.00001 2.10382 A32 2.09127 0.00001 -0.00026 0.00054 0.00027 2.09154 A33 2.08806 -0.00002 0.00023 -0.00050 -0.00026 2.08780 A34 2.09483 -0.00000 -0.00005 0.00009 0.00004 2.09486 A35 2.09081 0.00000 0.00006 -0.00010 -0.00005 2.09076 A36 2.09754 0.00000 -0.00001 0.00002 0.00001 2.09755 A37 2.09031 -0.00000 0.00003 -0.00007 -0.00003 2.09028 A38 2.09675 0.00000 -0.00003 0.00007 0.00004 2.09679 A39 2.09612 0.00000 -0.00000 -0.00001 -0.00001 2.09611 A40 2.09719 0.00000 -0.00001 0.00001 -0.00000 2.09719 A41 2.09533 -0.00000 0.00004 -0.00005 -0.00001 2.09532 A42 2.09066 -0.00000 -0.00003 0.00004 0.00001 2.09067 A43 2.10136 0.00001 0.00000 0.00004 0.00004 2.10139 A44 2.09046 -0.00000 0.00032 -0.00050 -0.00018 2.09028 A45 2.09136 -0.00001 -0.00032 0.00046 0.00014 2.09150 A46 1.87588 0.00001 0.00009 -0.00009 -0.00000 1.87587 D1 1.28503 -0.00001 -0.00348 -0.00045 -0.00393 1.28110 D2 -1.82747 0.00002 -0.00289 0.00093 -0.00197 -1.82944 D3 -2.85761 -0.00002 -0.00305 -0.00099 -0.00403 -2.86165 D4 0.31307 0.00001 -0.00246 0.00039 -0.00207 0.31100 D5 -0.79590 -0.00002 -0.00315 -0.00068 -0.00383 -0.79972 D6 2.37478 0.00001 -0.00257 0.00071 -0.00186 2.37292 D7 -2.20184 -0.00003 -0.00715 0.01492 0.00777 -2.19407 D8 0.97442 -0.00003 -0.00619 0.01284 0.00665 0.98107 D9 1.99053 -0.00001 -0.00806 0.01628 0.00822 1.99876 D10 -1.11639 -0.00000 -0.00709 0.01420 0.00710 -1.10929 D11 -0.12381 -0.00000 -0.00759 0.01552 0.00793 -0.11588 D12 3.05245 0.00000 -0.00663 0.01343 0.00681 3.05926 D13 -3.09519 0.00000 0.00171 -0.00332 -0.00160 -3.09680 D14 -0.96846 -0.00002 0.00267 -0.00536 -0.00270 -0.97115 D15 1.13814 -0.00002 0.00207 -0.00433 -0.00226 1.13589 D16 0.28383 0.00005 0.01058 0.00464 0.01522 0.29906 D17 -2.87248 0.00005 0.01001 0.00488 0.01489 -2.85759 D18 -2.88710 0.00002 0.01001 0.00322 0.01323 -2.87387 D19 0.23977 0.00002 0.00943 0.00347 0.01290 0.25267 D20 3.12405 0.00000 -0.00107 0.00057 -0.00050 3.12355 D21 -0.00330 0.00002 0.00006 0.00062 0.00068 -0.00262 D22 -0.00266 -0.00000 -0.00048 0.00032 -0.00016 -0.00282 D23 -3.13002 0.00001 0.00064 0.00037 0.00101 -3.12900 D24 -3.13232 -0.00000 0.00036 -0.00024 0.00011 -3.13221 D25 0.01384 0.00000 0.00067 -0.00028 0.00039 0.01423 D26 -0.00477 0.00000 -0.00020 -0.00001 -0.00021 -0.00498 D27 3.14139 0.00000 0.00012 -0.00005 0.00007 3.14146 D28 0.00739 0.00000 0.00077 -0.00040 0.00037 0.00776 D29 -3.13277 0.00000 0.00078 -0.00029 0.00050 -3.13227 D30 3.13506 -0.00001 -0.00033 -0.00044 -0.00078 3.13428 D31 -0.00510 -0.00001 -0.00031 -0.00033 -0.00065 -0.00575 D32 -0.00469 -0.00000 -0.00037 0.00016 -0.00021 -0.00490 D33 3.13768 -0.00000 -0.00030 0.00002 -0.00028 3.13740 D34 3.13547 -0.00000 -0.00039 0.00005 -0.00034 3.13512 D35 -0.00535 -0.00000 -0.00032 -0.00010 -0.00041 -0.00576 D36 -0.00272 0.00000 -0.00031 0.00015 -0.00015 -0.00287 D37 3.13872 -0.00000 -0.00038 0.00019 -0.00018 3.13854 D38 3.13810 -0.00000 -0.00038 0.00030 -0.00008 3.13801 D39 -0.00365 -0.00000 -0.00045 0.00034 -0.00011 -0.00376 D40 0.00748 0.00000 0.00059 -0.00022 0.00036 0.00784 D41 -3.13877 -0.00000 0.00027 -0.00019 0.00008 -3.13869 D42 -3.13396 0.00000 0.00066 -0.00027 0.00040 -3.13356 D43 0.00298 -0.00000 0.00034 -0.00023 0.00011 0.00309 D44 -3.10986 0.00001 0.00106 -0.00187 -0.00081 -3.11067 D45 0.02571 -0.00000 0.00090 -0.00188 -0.00098 0.02473 D46 -0.00251 0.00000 0.00012 0.00017 0.00029 -0.00221 D47 3.13307 -0.00001 -0.00005 0.00016 0.00012 3.13318 D48 3.10875 -0.00000 -0.00093 0.00171 0.00078 3.10953 D49 -0.02797 -0.00000 -0.00103 0.00197 0.00094 -0.02703 D50 0.00135 -0.00000 0.00003 -0.00036 -0.00034 0.00101 D51 -3.13538 -0.00000 -0.00007 -0.00010 -0.00017 -3.13555 D52 0.00076 -0.00000 -0.00014 0.00002 -0.00012 0.00064 D53 3.13862 -0.00000 -0.00004 -0.00015 -0.00019 3.13843 D54 -3.13482 0.00001 0.00003 0.00003 0.00006 -3.13477 D55 0.00304 0.00001 0.00012 -0.00014 -0.00002 0.00302 D56 0.00216 0.00000 0.00001 -0.00003 -0.00002 0.00215 D57 -3.14107 0.00000 0.00005 -0.00007 -0.00001 -3.14108 D58 -3.13568 0.00000 -0.00008 0.00014 0.00006 -3.13563 D59 0.00427 0.00000 -0.00004 0.00011 0.00006 0.00433 D60 -0.00332 0.00000 0.00013 -0.00016 -0.00003 -0.00335 D61 3.14096 0.00000 0.00014 -0.00016 -0.00002 3.14094 D62 3.13992 0.00000 0.00009 -0.00012 -0.00003 3.13988 D63 0.00101 0.00000 0.00010 -0.00012 -0.00003 0.00099 D64 0.00156 0.00000 -0.00015 0.00035 0.00021 0.00177 D65 3.13828 0.00000 -0.00005 0.00009 0.00004 3.13832 D66 3.14047 0.00000 -0.00016 0.00036 0.00020 3.14067 D67 -0.00600 0.00000 -0.00006 0.00009 0.00004 -0.00596 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.054099 0.001800 NO RMS Displacement 0.011775 0.001200 NO Predicted change in Energy=-7.992484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094458 0.041777 -0.104691 2 6 0 0.063192 0.146294 1.428493 3 6 0 1.352209 0.106901 2.183717 4 6 0 2.599851 0.326361 1.588139 5 6 0 3.760057 0.296329 2.353815 6 6 0 3.689909 0.038187 3.719080 7 6 0 2.452797 -0.185100 4.321808 8 6 0 1.294459 -0.146232 3.560840 9 1 0 0.328916 -0.315457 4.019044 10 1 0 2.395060 -0.389152 5.384016 11 1 0 4.595636 0.011438 4.312942 12 1 0 4.718616 0.476227 1.883000 13 1 0 2.681904 0.536003 0.530866 14 8 0 -1.000947 0.226541 2.011981 15 6 0 0.416361 -1.380180 -0.541956 16 6 0 1.476921 -1.630716 -1.412293 17 6 0 1.748952 -2.927322 -1.841530 18 6 0 0.959937 -3.985590 -1.403083 19 6 0 -0.103691 -3.742654 -0.535936 20 6 0 -0.373375 -2.448534 -0.107102 21 1 0 -1.203599 -2.265254 0.564755 22 1 0 -0.721682 -4.563419 -0.191962 23 1 0 1.170247 -4.995042 -1.735499 24 1 0 2.574082 -3.107749 -2.520046 25 1 0 2.092323 -0.809737 -1.763241 26 8 0 -1.174997 0.475883 -0.583946 27 1 0 -1.173223 0.372979 -1.543830 28 1 0 0.874189 0.709753 -0.481539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537061 0.000000 3 C 2.612086 1.494483 0.000000 4 C 3.037047 2.548048 1.399817 0.000000 5 C 4.421048 3.813861 2.421269 1.390410 0.000000 6 C 5.248667 4.290868 2.797660 2.410847 1.391225 7 C 5.020670 3.767135 2.422393 2.784989 2.411161 8 C 3.861537 2.479616 1.401384 2.412248 2.780637 9 H 4.145815 2.644764 2.143348 3.387975 3.862641 10 H 5.966941 4.622821 3.402282 3.868150 3.393408 11 H 6.306902 5.374131 3.881048 3.392181 2.148845 12 H 5.051979 4.689179 3.399930 2.144427 1.082989 13 H 2.709809 2.795578 2.164286 1.080975 2.131432 14 O 2.390471 1.216260 2.362446 3.627031 4.773770 15 C 1.522098 2.517444 3.242919 3.495314 4.730378 16 C 2.533428 3.636820 3.995767 3.754159 4.807263 17 C 3.817002 4.793950 5.056336 4.803448 5.660158 18 C 4.319092 5.088658 5.455960 5.498150 6.347423 19 C 3.814073 4.360132 4.933076 5.327074 6.292264 20 C 2.533875 3.046602 3.841321 4.406128 5.538560 21 H 2.730476 2.857686 3.844517 4.714872 5.865178 22 H 4.677770 5.042153 5.635315 6.173435 7.084075 23 H 5.402444 6.137569 6.436085 6.434879 7.171346 24 H 4.679955 5.699502 5.826864 5.354527 6.062079 25 H 2.732641 3.901094 4.119038 3.574919 4.577648 26 O 1.424658 2.385719 3.766017 4.357727 5.746080 27 H 1.946235 3.227199 4.510346 4.903824 6.287668 28 H 1.093703 2.150215 2.774080 2.721849 4.066741 6 7 8 9 10 6 C 0.000000 7 C 1.394125 0.000000 8 C 2.407743 1.386481 0.000000 9 H 3.392833 2.149309 1.082064 0.000000 10 H 2.152037 1.083170 2.143433 2.477404 0.000000 11 H 1.083388 2.151852 3.389437 4.289305 2.479962 12 H 2.149723 3.393976 3.863606 4.945595 4.290095 13 H 3.380622 3.865711 3.401645 4.292892 4.948865 14 O 4.995377 4.175296 2.794068 2.467914 4.825201 15 C 5.557366 5.406616 4.373399 4.684443 6.325705 16 C 5.832113 5.993501 5.193172 5.705019 6.969525 17 C 6.594084 6.782472 6.093162 6.571505 7.685590 18 C 7.062583 7.031837 6.284354 6.577805 7.814004 19 C 6.840418 6.541368 5.627846 5.716701 7.248143 20 C 6.110134 5.720632 4.640697 4.697693 6.485189 21 H 6.261152 5.640188 4.439265 4.252343 6.300427 22 H 7.478848 7.044226 6.136765 6.073015 7.630866 23 H 7.838018 7.840373 7.181754 7.464658 8.567490 24 H 7.075923 7.440938 6.883690 7.456364 8.360444 25 H 5.772963 6.127637 5.424266 6.065372 7.166019 26 O 6.509602 6.137118 4.864617 4.906678 7.007865 27 H 7.173588 6.918467 5.693566 5.803097 7.829977 28 H 5.101419 5.134676 4.153331 4.647969 6.158358 11 12 13 14 15 11 H 0.000000 12 H 2.477049 0.000000 13 H 4.271024 2.445411 0.000000 14 O 6.054951 5.726463 3.981564 0.000000 15 C 6.555379 5.275989 3.155217 3.333603 0.000000 16 C 6.723197 5.080034 3.150003 4.616804 1.394648 17 C 7.390362 5.854500 4.300382 5.688439 2.420401 18 C 7.865589 6.695806 5.210579 5.766261 2.797352 19 C 7.725834 6.848712 5.215795 4.801193 2.419044 20 C 7.090792 6.200250 4.318472 3.469926 1.397913 21 H 7.270720 6.657786 4.790127 2.888697 2.152309 22 H 8.336507 7.700671 6.173409 5.280063 3.398625 23 H 8.566316 7.457830 6.165547 6.783997 3.880737 24 H 7.778544 6.068832 4.753590 6.666152 3.398984 25 H 6.622756 4.673990 2.724252 4.989438 2.150765 26 O 7.582574 6.389092 4.015234 2.613676 2.445231 27 H 8.228745 6.816714 4.380975 3.562992 2.569843 28 H 6.109325 4.519424 2.079178 3.157098 2.140345 16 17 18 19 20 16 C 0.000000 17 C 1.392635 0.000000 18 C 2.410973 1.390940 0.000000 19 C 2.779680 2.408658 1.393652 0.000000 20 C 2.407477 2.782400 2.412432 1.389739 0.000000 21 H 3.390655 3.866019 3.393056 2.145700 1.083631 22 H 3.863135 3.391449 2.151405 1.083460 2.145054 23 H 3.393700 2.149793 1.083386 2.151824 3.393987 24 H 2.147674 1.083410 2.150273 3.392679 3.865794 25 H 1.084385 2.146671 3.390878 3.864034 3.392362 26 O 3.486630 4.659699 5.013349 4.352708 3.069559 27 H 3.324960 4.418112 4.854617 4.370148 3.265713 28 H 2.589861 3.980339 4.785691 4.558853 3.416342 21 22 23 24 25 21 H 0.000000 22 H 2.467069 0.000000 23 H 4.286964 2.479557 0.000000 24 H 4.949411 4.289640 2.479545 0.000000 25 H 4.289661 4.947491 4.285764 2.466922 0.000000 26 O 2.972232 5.074812 6.062777 5.535928 3.703908 27 H 3.377473 5.138041 5.860396 5.206799 3.480051 28 H 3.776585 5.516974 5.848483 4.649566 2.331407 26 27 28 26 O 0.000000 27 H 0.965386 0.000000 28 H 2.065029 2.331047 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 -0.677873 1.235914 -0.897766 2 6 0 0.572858 1.431644 -0.026033 3 6 0 1.632162 0.377452 -0.031871 4 6 0 1.734203 -0.605205 -1.023567 5 6 0 2.758187 -1.544793 -0.980336 6 6 0 3.685560 -1.520615 0.056439 7 6 0 3.591244 -0.548352 1.051121 8 6 0 2.575969 0.394682 1.003894 9 1 0 2.495156 1.155279 1.769285 10 1 0 4.310021 -0.528570 1.861199 11 1 0 4.480281 -2.256152 0.090131 12 1 0 2.831608 -2.294776 -1.758155 13 1 0 1.031126 -0.642214 -1.843824 14 8 0 0.675375 2.416918 0.679668 15 6 0 -1.593754 0.178781 -0.297420 16 6 0 -2.007003 -0.914918 -1.057743 17 6 0 -2.874295 -1.862962 -0.520668 18 6 0 -3.336538 -1.723550 0.783789 19 6 0 -2.930647 -0.631518 1.548632 20 6 0 -2.064005 0.313197 1.012144 21 1 0 -1.754217 1.161862 1.610520 22 1 0 -3.288310 -0.517987 2.565034 23 1 0 -4.010915 -2.460258 1.203555 24 1 0 -3.189862 -2.706307 -1.123133 25 1 0 -1.655715 -1.026667 -2.077546 26 8 0 -1.320079 2.502985 -1.006172 27 1 0 -2.127974 2.375660 -1.519068 28 1 0 -0.359965 0.902373 -1.889668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8183558 0.3733208 0.3153484 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 1009.1240934581 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= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001758 0.000682 -0.000917 Ang= -0.24 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= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1734 174. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1871 496. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370167879 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.000022346 -0.000024580 0.000047843 2 6 -0.000064225 0.000010108 -0.000037499 3 6 0.000027617 0.000000903 0.000002968 4 6 0.000009679 -0.000007190 0.000004578 5 6 -0.000016720 0.000013705 0.000008460 6 6 -0.000005924 -0.000011866 0.000008794 7 6 0.000025712 -0.000000117 -0.000001665 8 6 -0.000035929 0.000010726 -0.000032690 9 1 -0.000004450 -0.000006136 0.000012653 10 1 -0.000002851 -0.000003018 0.000001020 11 1 -0.000002969 0.000002927 -0.000000774 12 1 -0.000001797 0.000004005 -0.000004473 13 1 -0.000016736 0.000003039 -0.000024200 14 8 0.000033589 -0.000005828 0.000045603 15 6 -0.000025966 -0.000001738 0.000010029 16 6 0.000015815 -0.000009442 -0.000027018 17 6 0.000002897 0.000008197 0.000000344 18 6 -0.000001663 -0.000000210 0.000000992 19 6 0.000004365 -0.000011725 -0.000001097 20 6 0.000014511 0.000041393 -0.000009167 21 1 -0.000003249 -0.000013104 0.000006441 22 1 0.000003127 0.000001107 0.000000953 23 1 0.000000856 0.000001339 -0.000004688 24 1 0.000000538 0.000001889 -0.000000682 25 1 -0.000015194 0.000006296 0.000003173 26 8 -0.000000251 -0.000019939 -0.000014747 27 1 0.000006183 0.000014379 -0.000002139 28 1 0.000030687 -0.000005119 0.000006988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064225 RMS 0.000017191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096359 RMS 0.000013950 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= -1.67D-06 DEPred=-7.99D-07 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 5.7190D-01 1.0436D-01 Trust test= 2.09D+00 RLast= 3.48D-02 DXMaxT set to 3.40D-01 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00119 0.00283 0.00839 0.01177 0.01475 Eigenvalues --- 0.01796 0.02085 0.02150 0.02165 0.02172 Eigenvalues --- 0.02180 0.02184 0.02187 0.02192 0.02195 Eigenvalues --- 0.02198 0.02205 0.02208 0.02216 0.02222 Eigenvalues --- 0.02293 0.02580 0.04159 0.06307 0.06383 Eigenvalues --- 0.08234 0.15459 0.15940 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16027 Eigenvalues --- 0.16081 0.16154 0.17707 0.18904 0.21269 Eigenvalues --- 0.21995 0.22000 0.22008 0.22269 0.23655 Eigenvalues --- 0.23751 0.24658 0.25418 0.28853 0.30212 Eigenvalues --- 0.32382 0.34224 0.35503 0.35533 0.35580 Eigenvalues --- 0.35586 0.35589 0.35590 0.35614 0.35633 Eigenvalues --- 0.35641 0.35840 0.40708 0.41295 0.42413 Eigenvalues --- 0.42448 0.42556 0.45757 0.46217 0.46376 Eigenvalues --- 0.46640 0.46927 0.47047 0.47192 0.47624 Eigenvalues --- 0.51946 0.54343 0.97313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.26540175D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93489 0.00828 -0.09062 -0.02416 0.15079 RFO-DIIS coefs: 0.02081 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00559579 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 -0.00002 -0.00012 -0.00010 -0.00022 2.90440 R2 2.87635 -0.00002 -0.00016 0.00002 -0.00014 2.87621 R3 2.69221 -0.00000 0.00024 -0.00007 0.00016 2.69238 R4 2.06680 0.00002 0.00002 0.00005 0.00007 2.06686 R5 2.82416 -0.00003 -0.00003 0.00002 -0.00001 2.82416 R6 2.29840 -0.00001 0.00002 -0.00001 0.00000 2.29840 R7 2.64527 -0.00002 0.00003 -0.00002 0.00001 2.64528 R8 2.64823 -0.00002 -0.00002 -0.00002 -0.00005 2.64819 R9 2.62749 -0.00001 -0.00003 -0.00000 -0.00003 2.62746 R10 2.04275 0.00002 0.00002 0.00003 0.00005 2.04280 R11 2.62903 0.00001 0.00003 -0.00000 0.00003 2.62906 R12 2.04655 0.00000 0.00000 0.00000 0.00001 2.04656 R13 2.63451 -0.00001 -0.00001 -0.00002 -0.00003 2.63448 R14 2.04731 -0.00000 -0.00000 -0.00001 -0.00001 2.04730 R15 2.62007 0.00001 0.00001 0.00002 0.00003 2.62010 R16 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690 R17 2.04480 0.00001 0.00002 0.00000 0.00002 2.04482 R18 2.63550 0.00001 0.00010 -0.00001 0.00009 2.63559 R19 2.64167 -0.00002 -0.00007 -0.00001 -0.00008 2.64159 R20 2.63170 -0.00001 -0.00004 -0.00001 -0.00005 2.63165 R21 2.04919 -0.00001 0.00001 -0.00002 -0.00001 2.04918 R22 2.62850 0.00000 0.00003 0.00000 0.00003 2.62853 R23 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R24 2.63362 -0.00000 -0.00003 0.00000 -0.00003 2.63360 R25 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62623 0.00001 0.00003 0.00002 0.00005 2.62627 R27 2.04744 -0.00000 -0.00000 -0.00000 -0.00001 2.04744 R28 2.04777 0.00001 0.00002 0.00000 0.00002 2.04779 R29 1.82431 0.00000 0.00000 -0.00000 0.00000 1.82432 A1 1.93305 0.00003 0.00062 0.00004 0.00066 1.93371 A2 1.87204 0.00001 0.00003 0.00009 0.00012 1.87216 A3 1.89301 -0.00002 -0.00016 -0.00011 -0.00027 1.89274 A4 1.95678 -0.00003 -0.00020 -0.00006 -0.00026 1.95652 A5 1.89738 -0.00001 -0.00018 -0.00003 -0.00020 1.89717 A6 1.91055 0.00001 -0.00012 0.00006 -0.00005 1.91049 A7 2.07685 -0.00007 -0.00017 -0.00007 -0.00023 2.07662 A8 2.09533 0.00010 0.00016 0.00017 0.00033 2.09567 A9 2.11058 -0.00003 0.00001 -0.00010 -0.00009 2.11049 A10 2.15270 -0.00002 -0.00007 0.00008 0.00000 2.15270 A11 2.05535 -0.00001 0.00006 -0.00013 -0.00006 2.05528 A12 2.07505 0.00003 0.00001 0.00005 0.00006 2.07511 A13 2.10138 -0.00001 0.00000 -0.00004 -0.00004 2.10134 A14 2.11087 -0.00001 -0.00007 0.00001 -0.00006 2.11081 A15 2.07083 0.00002 0.00007 0.00004 0.00010 2.07094 A16 2.09710 0.00000 -0.00001 0.00002 0.00001 2.09711 A17 2.08929 -0.00001 0.00001 -0.00003 -0.00003 2.08926 A18 2.09679 0.00000 0.00000 0.00001 0.00002 2.09681 A19 2.09293 0.00000 -0.00001 0.00001 0.00000 2.09293 A20 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A21 2.09546 -0.00000 0.00000 -0.00000 0.00000 2.09546 A22 2.09391 -0.00000 0.00002 -0.00001 0.00001 2.09392 A23 2.09606 0.00000 -0.00001 0.00003 0.00002 2.09608 A24 2.09321 -0.00000 -0.00001 -0.00002 -0.00003 2.09318 A25 2.10596 -0.00002 -0.00002 -0.00002 -0.00004 2.10592 A26 2.07275 0.00002 0.00004 0.00004 0.00008 2.07284 A27 2.10446 -0.00000 -0.00002 -0.00002 -0.00004 2.10442 A28 2.10357 -0.00001 -0.00047 0.00004 -0.00043 2.10314 A29 2.10033 0.00000 0.00046 -0.00005 0.00042 2.10074 A30 2.07881 0.00000 -0.00002 0.00001 -0.00001 2.07881 A31 2.10382 0.00000 0.00003 0.00001 0.00003 2.10386 A32 2.09154 -0.00001 -0.00016 -0.00006 -0.00022 2.09133 A33 2.08780 0.00001 0.00013 0.00005 0.00019 2.08799 A34 2.09486 -0.00000 -0.00004 -0.00001 -0.00004 2.09482 A35 2.09076 0.00000 0.00004 0.00001 0.00004 2.09081 A36 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A37 2.09028 -0.00000 0.00002 0.00000 0.00002 2.09030 A38 2.09679 -0.00000 -0.00001 -0.00001 -0.00002 2.09677 A39 2.09611 0.00000 -0.00001 0.00001 -0.00000 2.09611 A40 2.09719 0.00000 0.00001 -0.00000 0.00001 2.09720 A41 2.09532 0.00000 0.00002 -0.00000 0.00002 2.09534 A42 2.09067 -0.00000 -0.00003 0.00000 -0.00003 2.09064 A43 2.10139 -0.00000 0.00000 -0.00001 -0.00001 2.10138 A44 2.09028 0.00001 0.00017 0.00003 0.00020 2.09048 A45 2.09150 -0.00001 -0.00017 -0.00002 -0.00019 2.09131 A46 1.87587 -0.00000 -0.00001 -0.00001 -0.00002 1.87585 D1 1.28110 0.00001 0.00069 0.00008 0.00077 1.28187 D2 -1.82944 0.00001 0.00046 -0.00012 0.00034 -1.82910 D3 -2.86165 0.00001 0.00084 0.00009 0.00094 -2.86071 D4 0.31100 0.00000 0.00062 -0.00011 0.00050 0.31150 D5 -0.79972 0.00001 0.00064 0.00016 0.00079 -0.79893 D6 2.37292 0.00001 0.00041 -0.00005 0.00036 2.37329 D7 -2.19407 -0.00000 -0.00715 0.00003 -0.00712 -2.20119 D8 0.98107 -0.00000 -0.00630 -0.00002 -0.00631 0.97476 D9 1.99876 -0.00002 -0.00748 -0.00007 -0.00755 1.99121 D10 -1.10929 -0.00002 -0.00663 -0.00012 -0.00674 -1.11603 D11 -0.11588 -0.00001 -0.00709 -0.00009 -0.00718 -0.12306 D12 3.05926 -0.00001 -0.00624 -0.00014 -0.00637 3.05289 D13 -3.09680 -0.00002 0.00048 -0.00048 -0.00000 -3.09680 D14 -0.97115 0.00001 0.00115 -0.00041 0.00074 -0.97041 D15 1.13589 -0.00001 0.00072 -0.00044 0.00028 1.13617 D16 0.29906 -0.00000 -0.00352 -0.00004 -0.00356 0.29549 D17 -2.85759 -0.00000 -0.00335 -0.00012 -0.00347 -2.86106 D18 -2.87387 0.00001 -0.00329 0.00017 -0.00312 -2.87699 D19 0.25267 0.00000 -0.00312 0.00010 -0.00302 0.24964 D20 3.12355 -0.00001 0.00017 -0.00018 -0.00001 3.12354 D21 -0.00262 -0.00000 0.00009 -0.00025 -0.00015 -0.00277 D22 -0.00282 -0.00000 -0.00000 -0.00010 -0.00010 -0.00293 D23 -3.12900 0.00000 -0.00008 -0.00017 -0.00025 -3.12925 D24 -3.13221 0.00000 -0.00006 0.00003 -0.00003 -3.13224 D25 0.01423 0.00000 -0.00014 0.00011 -0.00003 0.01420 D26 -0.00498 -0.00000 0.00010 -0.00004 0.00006 -0.00492 D27 3.14146 -0.00000 0.00002 0.00003 0.00006 3.14152 D28 0.00776 0.00001 -0.00008 0.00018 0.00010 0.00786 D29 -3.13227 0.00000 -0.00006 0.00005 -0.00001 -3.13229 D30 3.13428 0.00000 -0.00001 0.00025 0.00024 3.13452 D31 -0.00575 -0.00000 0.00001 0.00011 0.00012 -0.00562 D32 -0.00490 -0.00000 0.00007 -0.00012 -0.00005 -0.00495 D33 3.13740 -0.00000 0.00007 -0.00004 0.00003 3.13743 D34 3.13512 -0.00000 0.00005 0.00002 0.00006 3.13519 D35 -0.00576 0.00000 0.00005 0.00010 0.00015 -0.00562 D36 -0.00287 -0.00000 0.00003 -0.00002 0.00001 -0.00287 D37 3.13854 0.00000 0.00003 0.00001 0.00004 3.13857 D38 3.13801 -0.00000 0.00003 -0.00010 -0.00008 3.13794 D39 -0.00376 -0.00000 0.00003 -0.00007 -0.00004 -0.00381 D40 0.00784 0.00000 -0.00012 0.00011 -0.00001 0.00783 D41 -3.13869 0.00000 -0.00003 0.00003 -0.00001 -3.13870 D42 -3.13356 0.00000 -0.00011 0.00007 -0.00004 -3.13361 D43 0.00309 -0.00000 -0.00003 -0.00001 -0.00004 0.00305 D44 -3.11067 0.00000 0.00087 -0.00012 0.00075 -3.10992 D45 0.02473 -0.00000 0.00081 -0.00009 0.00072 0.02545 D46 -0.00221 -0.00000 0.00004 -0.00008 -0.00003 -0.00225 D47 3.13318 -0.00000 -0.00002 -0.00004 -0.00007 3.13312 D48 3.10953 -0.00000 -0.00081 0.00012 -0.00068 3.10885 D49 -0.02703 -0.00000 -0.00089 0.00005 -0.00084 -0.02787 D50 0.00101 0.00000 0.00004 0.00008 0.00012 0.00113 D51 -3.13555 -0.00000 -0.00004 0.00001 -0.00003 -3.13558 D52 0.00064 0.00000 -0.00006 0.00004 -0.00002 0.00062 D53 3.13843 -0.00000 0.00001 0.00005 0.00006 3.13849 D54 -3.13477 0.00000 0.00000 0.00001 0.00001 -3.13475 D55 0.00302 0.00000 0.00007 0.00002 0.00009 0.00311 D56 0.00215 -0.00000 -0.00000 -0.00001 -0.00001 0.00213 D57 -3.14108 -0.00000 0.00003 -0.00001 0.00002 -3.14106 D58 -3.13563 0.00000 -0.00007 -0.00002 -0.00009 -3.13572 D59 0.00433 -0.00000 -0.00004 -0.00002 -0.00006 0.00427 D60 -0.00335 0.00000 0.00009 0.00001 0.00010 -0.00325 D61 3.14094 0.00000 0.00010 -0.00001 0.00010 3.14104 D62 3.13988 0.00000 0.00005 0.00001 0.00007 3.13995 D63 0.00099 0.00000 0.00007 -0.00001 0.00006 0.00105 D64 0.00177 -0.00000 -0.00011 -0.00005 -0.00016 0.00161 D65 3.13832 0.00000 -0.00003 0.00002 -0.00000 3.13832 D66 3.14067 -0.00000 -0.00012 -0.00003 -0.00015 3.14052 D67 -0.00596 0.00000 -0.00004 0.00004 0.00000 -0.00595 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.023399 0.001800 NO RMS Displacement 0.005596 0.001200 NO Predicted change in Energy=-2.410055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096068 0.041303 -0.104342 2 6 0 0.063289 0.145780 1.428694 3 6 0 1.351744 0.106527 2.184878 4 6 0 2.600147 0.322091 1.589456 5 6 0 3.759751 0.292446 2.356025 6 6 0 3.688245 0.038459 3.722013 7 6 0 2.450369 -0.180979 4.324546 8 6 0 1.292594 -0.142441 3.562675 9 1 0 0.326474 -0.308714 4.020769 10 1 0 2.391544 -0.381759 5.387321 11 1 0 4.593514 0.012033 4.316580 12 1 0 4.718929 0.469295 1.885308 13 1 0 2.683194 0.528247 0.531547 14 8 0 -1.001222 0.226333 2.011465 15 6 0 0.417457 -1.380485 -0.542271 16 6 0 1.473495 -1.629648 -1.418555 17 6 0 1.744824 -2.925857 -1.849352 18 6 0 0.959633 -3.985154 -1.406493 19 6 0 -0.099413 -3.743623 -0.533388 20 6 0 -0.368455 -2.449829 -0.103087 21 1 0 -1.195186 -2.267849 0.573434 22 1 0 -0.714350 -4.565193 -0.185894 23 1 0 1.169403 -4.994330 -1.740089 24 1 0 2.566411 -3.105226 -2.532428 25 1 0 2.085717 -0.807720 -1.772811 26 8 0 -1.172570 0.476428 -0.585091 27 1 0 -1.169752 0.373514 -1.544973 28 1 0 0.876710 0.708888 -0.480096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536942 0.000000 3 C 2.611801 1.494480 0.000000 4 C 3.036150 2.548054 1.399823 0.000000 5 C 4.420300 3.813828 2.421230 1.390392 0.000000 6 C 5.248308 4.290820 2.797616 2.410851 1.391239 7 C 5.020677 3.767079 2.422358 2.785001 2.411159 8 C 3.861665 2.479544 1.401360 2.412276 2.780647 9 H 4.146340 2.644746 2.143385 3.388035 3.862662 10 H 5.967123 4.622748 3.402242 3.868165 3.393420 11 H 6.306539 5.374078 3.881000 3.392176 2.148853 12 H 5.051012 4.689151 3.399894 2.144396 1.082992 13 H 2.708263 2.795542 2.164280 1.081004 2.131502 14 O 2.390590 1.216262 2.362388 3.627274 4.773883 15 C 1.522023 2.517861 3.243677 3.493876 4.729667 16 C 2.533088 3.639733 4.001731 3.758558 4.813405 17 C 3.816738 4.796676 5.062101 4.806885 5.665915 18 C 4.318992 5.089827 5.458346 5.497214 6.347839 19 C 3.814178 4.359323 4.931376 5.322041 6.287424 20 C 2.534072 3.044658 3.837814 4.400095 5.532575 21 H 2.731099 2.853215 3.836829 4.705809 5.855266 22 H 4.677952 5.040327 5.631543 6.166305 7.076411 23 H 5.402343 6.138844 6.438738 6.434068 7.172032 24 H 4.679620 5.703083 5.834702 5.360744 6.071673 25 H 2.731910 3.904999 4.127695 3.584125 4.589122 26 O 1.424745 2.385793 3.765862 4.357278 5.745591 27 H 1.946300 3.227220 4.510101 4.903002 6.286840 28 H 1.093738 2.149936 2.773190 2.720826 4.065579 6 7 8 9 10 6 C 0.000000 7 C 1.394108 0.000000 8 C 2.407749 1.386497 0.000000 9 H 3.392829 2.149308 1.082074 0.000000 10 H 2.152038 1.083173 2.143431 2.477360 0.000000 11 H 1.083384 2.151834 3.389440 4.289290 2.479965 12 H 2.149747 3.393981 3.863619 4.945619 4.290117 13 H 3.380694 3.865754 3.401665 4.292936 4.948910 14 O 4.995235 4.174893 2.793536 2.467054 4.824629 15 C 5.558379 5.409017 4.375981 4.688102 6.328866 16 C 5.840645 6.003010 5.201650 5.713735 6.979970 17 C 6.603344 6.793317 6.102618 6.581752 7.698059 18 C 7.066566 7.038384 6.290464 6.585763 7.822450 19 C 6.838050 6.541662 5.628848 5.720168 7.249951 20 C 6.105717 5.718162 4.639066 4.698242 6.483755 21 H 6.251440 5.631690 4.431926 4.247090 6.292493 22 H 7.473165 7.041367 6.135172 6.074286 7.629445 23 H 7.842709 7.847867 7.188554 7.473487 8.577261 24 H 7.089379 7.455386 6.895723 7.468747 8.376770 25 H 5.785949 6.140321 5.434984 6.075320 7.179308 26 O 6.509262 6.136971 4.864566 4.906886 7.007789 27 H 7.173112 6.918381 5.693630 5.803586 7.830068 28 H 5.100189 5.133503 4.152315 4.647155 6.157176 11 12 13 14 15 11 H 0.000000 12 H 2.477075 0.000000 13 H 4.271098 2.445478 0.000000 14 O 6.054796 5.726698 3.981988 0.000000 15 C 6.556447 5.274229 3.151176 3.334079 0.000000 16 C 6.732118 5.084675 3.150044 4.618867 1.394695 17 C 7.400334 5.858331 4.298842 5.690604 2.420441 18 C 7.869953 6.694056 5.205521 5.767496 2.797344 19 C 7.723387 6.842163 5.208249 4.801050 2.419019 20 C 7.086279 6.193261 4.310946 3.468943 1.397868 21 H 7.260719 6.647535 4.781394 2.885567 2.152401 22 H 8.330468 7.691325 6.164508 5.279148 3.398582 23 H 8.571549 7.456128 6.160417 6.785358 3.880729 24 H 7.793290 6.076754 4.754335 6.668902 3.399038 25 H 6.636394 4.684700 2.729808 4.991914 2.150670 26 O 7.582201 6.388481 4.014534 2.614194 2.445025 27 H 8.228226 6.815612 4.379620 3.563469 2.569271 28 H 6.108056 4.518317 2.078325 3.157113 2.140155 16 17 18 19 20 16 C 0.000000 17 C 1.392610 0.000000 18 C 2.410935 1.390957 0.000000 19 C 2.779649 2.408675 1.393639 0.000000 20 C 2.407475 2.782444 2.412449 1.389765 0.000000 21 H 3.390749 3.866073 3.393006 2.145619 1.083642 22 H 3.863100 3.391468 2.151401 1.083456 2.145057 23 H 3.393661 2.149797 1.083386 2.151811 3.394005 24 H 2.147675 1.083408 2.150289 3.392688 3.865836 25 H 1.084380 2.146758 3.390921 3.863999 3.392265 26 O 3.483085 4.656725 5.012655 4.354672 3.072768 27 H 3.318945 4.412850 4.852983 4.372613 3.269920 28 H 2.589520 3.979932 4.785303 4.558565 3.416148 21 22 23 24 25 21 H 0.000000 22 H 2.466895 0.000000 23 H 4.286883 2.479557 0.000000 24 H 4.949464 4.289653 2.479546 0.000000 25 H 4.289658 4.947453 4.285838 2.467108 0.000000 26 O 2.978884 5.078116 6.062016 5.531758 3.698128 27 H 3.386015 5.142501 5.858623 5.199579 3.470635 28 H 3.776724 5.516699 5.848072 4.649154 2.330861 26 27 28 26 O 0.000000 27 H 0.965387 0.000000 28 H 2.065094 2.331190 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 -0.676870 1.235171 -0.896964 2 6 0 0.574310 1.430744 -0.026050 3 6 0 1.633113 0.376056 -0.032438 4 6 0 1.731561 -0.609301 -1.021823 5 6 0 2.755271 -1.549194 -0.979291 6 6 0 3.685873 -1.522698 0.054547 7 6 0 3.595090 -0.547766 1.046921 8 6 0 2.580094 0.395626 1.000351 9 1 0 2.502043 1.158272 1.764002 10 1 0 4.316396 -0.526131 1.854704 11 1 0 4.480398 -2.258464 0.087686 12 1 0 2.825887 -2.301304 -1.755317 13 1 0 1.025731 -0.648219 -1.839662 14 8 0 0.678074 2.416264 0.679129 15 6 0 -1.593848 0.179419 -0.296054 16 6 0 -2.014794 -0.909656 -1.058873 17 6 0 -2.883805 -1.856149 -0.521906 18 6 0 -3.340074 -1.719833 0.784997 19 6 0 -2.926467 -0.632484 1.552349 20 6 0 -2.058169 0.310763 1.015888 21 1 0 -1.742481 1.155743 1.616413 22 1 0 -3.279379 -0.521426 2.570680 23 1 0 -4.015772 -2.455354 1.204718 24 1 0 -3.205326 -2.695881 -1.126263 25 1 0 -1.668069 -1.018725 -2.080521 26 8 0 -1.318240 2.502667 -1.006479 27 1 0 -2.126438 2.375356 -1.518904 28 1 0 -0.359373 0.900497 -1.888655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189794 0.3729915 0.3152074 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 1009.0777065158 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= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000011 -0.000447 0.000486 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= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 346. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1425 247. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 346. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1837 536. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168035 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000003429 0.000003190 0.000011585 2 6 -0.000006845 0.000002036 -0.000008305 3 6 0.000007632 -0.000001167 0.000000248 4 6 0.000001031 0.000002281 0.000001911 5 6 -0.000001241 -0.000000037 0.000001546 6 6 -0.000002363 0.000000457 0.000000321 7 6 0.000005863 -0.000000589 0.000001315 8 6 -0.000004983 -0.000002284 -0.000002561 9 1 0.000001423 -0.000002115 0.000000707 10 1 0.000000566 -0.000002317 0.000000006 11 1 0.000000329 0.000000902 -0.000000371 12 1 -0.000000768 0.000002589 -0.000000304 13 1 -0.000002696 0.000001110 -0.000001438 14 8 -0.000001667 -0.000001378 0.000001192 15 6 0.000001190 -0.000002840 0.000002426 16 6 0.000000358 -0.000001618 -0.000002335 17 6 0.000000336 0.000002059 -0.000002112 18 6 0.000002420 0.000001512 -0.000000906 19 6 0.000000197 -0.000000661 -0.000001945 20 6 0.000002447 0.000002468 -0.000000656 21 1 -0.000000553 -0.000002903 0.000000712 22 1 0.000002359 -0.000001022 -0.000001564 23 1 0.000002491 0.000001328 -0.000001974 24 1 0.000000561 0.000002596 -0.000001451 25 1 -0.000002451 0.000001130 0.000001246 26 8 -0.000007017 -0.000016568 0.000001951 27 1 0.000003042 0.000012350 -0.000000302 28 1 0.000001765 -0.000000509 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016568 RMS 0.000003563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010000 RMS 0.000002046 Search for a local minimum. Step number 15 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 15 DE= -1.55D-07 DEPred=-2.41D-07 R= 6.45D-01 Trust test= 6.45D-01 RLast= 1.83D-02 DXMaxT set to 3.40D-01 ITU= 0 1 -1 1 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00136 0.00299 0.00744 0.00869 0.01458 Eigenvalues --- 0.01797 0.02086 0.02149 0.02167 0.02171 Eigenvalues --- 0.02181 0.02184 0.02187 0.02194 0.02196 Eigenvalues --- 0.02198 0.02205 0.02209 0.02222 0.02235 Eigenvalues --- 0.02290 0.02582 0.04216 0.06344 0.06379 Eigenvalues --- 0.08254 0.15447 0.15931 0.15962 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16032 Eigenvalues --- 0.16054 0.16124 0.17666 0.19007 0.21390 Eigenvalues --- 0.21991 0.21999 0.22005 0.22249 0.23659 Eigenvalues --- 0.23753 0.24789 0.25409 0.28927 0.30251 Eigenvalues --- 0.32429 0.34169 0.35498 0.35531 0.35580 Eigenvalues --- 0.35586 0.35587 0.35589 0.35613 0.35631 Eigenvalues --- 0.35636 0.35823 0.40916 0.41059 0.42410 Eigenvalues --- 0.42458 0.42563 0.45606 0.46205 0.46303 Eigenvalues --- 0.46629 0.46928 0.47019 0.47189 0.47630 Eigenvalues --- 0.50136 0.54330 0.97294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.87773141D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11870 0.23427 -0.21303 -0.26536 0.12543 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065350 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90440 -0.00001 0.00013 -0.00014 -0.00001 2.90438 R2 2.87621 0.00000 -0.00002 0.00003 0.00001 2.87621 R3 2.69238 0.00000 0.00009 -0.00008 0.00001 2.69239 R4 2.06686 0.00000 -0.00005 0.00004 -0.00001 2.06685 R5 2.82416 0.00001 -0.00011 0.00009 -0.00001 2.82414 R6 2.29840 0.00000 0.00001 -0.00001 0.00000 2.29841 R7 2.64528 -0.00000 0.00002 -0.00001 0.00000 2.64529 R8 2.64819 -0.00000 0.00001 -0.00001 -0.00000 2.64818 R9 2.62746 -0.00000 -0.00001 0.00000 -0.00000 2.62746 R10 2.04280 0.00000 -0.00001 0.00001 0.00001 2.04281 R11 2.62906 -0.00000 0.00000 -0.00000 -0.00000 2.62906 R12 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R13 2.63448 -0.00000 0.00001 -0.00002 -0.00000 2.63448 R14 2.04730 0.00000 0.00000 -0.00000 -0.00000 2.04730 R15 2.62010 0.00000 -0.00002 0.00002 0.00001 2.62011 R16 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R17 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 R18 2.63559 0.00000 0.00001 -0.00001 -0.00000 2.63559 R19 2.64159 -0.00000 0.00001 -0.00001 -0.00000 2.64159 R20 2.63165 -0.00000 0.00001 -0.00001 0.00000 2.63165 R21 2.04918 -0.00000 0.00001 -0.00001 -0.00001 2.04918 R22 2.62853 -0.00000 -0.00001 0.00000 -0.00000 2.62852 R23 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 R24 2.63360 0.00000 0.00001 -0.00000 0.00001 2.63360 R25 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62627 0.00000 -0.00001 0.00001 -0.00000 2.62627 R27 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R28 2.04779 0.00000 -0.00000 0.00001 0.00000 2.04779 R29 1.82432 0.00000 0.00001 -0.00001 0.00000 1.82432 A1 1.93371 0.00000 -0.00014 0.00007 -0.00007 1.93364 A2 1.87216 0.00000 -0.00006 0.00006 0.00000 1.87216 A3 1.89274 -0.00000 0.00016 -0.00014 0.00002 1.89276 A4 1.95652 -0.00000 0.00008 -0.00005 0.00003 1.95655 A5 1.89717 0.00000 0.00001 -0.00001 0.00000 1.89718 A6 1.91049 0.00000 -0.00005 0.00007 0.00002 1.91051 A7 2.07662 -0.00001 0.00002 -0.00005 -0.00003 2.07658 A8 2.09567 0.00000 -0.00010 0.00011 0.00001 2.09568 A9 2.11049 0.00000 0.00007 -0.00005 0.00002 2.11051 A10 2.15270 -0.00000 -0.00010 0.00008 -0.00002 2.15268 A11 2.05528 0.00000 0.00011 -0.00010 0.00001 2.05529 A12 2.07511 0.00000 -0.00001 0.00002 0.00001 2.07511 A13 2.10134 -0.00000 0.00003 -0.00003 -0.00000 2.10134 A14 2.11081 -0.00000 -0.00005 0.00003 -0.00003 2.11078 A15 2.07094 0.00000 0.00003 0.00000 0.00003 2.07096 A16 2.09711 0.00000 -0.00003 0.00002 -0.00000 2.09711 A17 2.08926 -0.00000 0.00003 -0.00003 0.00000 2.08926 A18 2.09681 0.00000 -0.00000 0.00001 0.00000 2.09681 A19 2.09293 0.00000 0.00001 -0.00000 0.00000 2.09293 A20 2.09480 -0.00000 0.00001 -0.00001 -0.00000 2.09480 A21 2.09546 0.00000 -0.00001 0.00001 -0.00000 2.09545 A22 2.09392 -0.00000 0.00001 -0.00001 0.00000 2.09392 A23 2.09608 0.00000 -0.00003 0.00002 -0.00000 2.09608 A24 2.09318 -0.00000 0.00001 -0.00001 0.00000 2.09318 A25 2.10592 -0.00000 -0.00001 0.00000 -0.00001 2.10591 A26 2.07284 0.00000 -0.00002 0.00003 0.00001 2.07285 A27 2.10442 -0.00000 0.00003 -0.00003 0.00000 2.10442 A28 2.10314 0.00000 -0.00001 0.00003 0.00003 2.10316 A29 2.10074 -0.00000 0.00003 -0.00005 -0.00002 2.10072 A30 2.07881 -0.00000 -0.00002 0.00001 -0.00000 2.07880 A31 2.10386 0.00000 0.00001 0.00000 0.00001 2.10386 A32 2.09133 -0.00000 0.00004 -0.00004 -0.00000 2.09132 A33 2.08799 0.00000 -0.00005 0.00004 -0.00000 2.08799 A34 2.09482 -0.00000 0.00000 -0.00001 -0.00000 2.09482 A35 2.09081 0.00000 -0.00001 0.00001 -0.00000 2.09081 A36 2.09755 0.00000 0.00000 -0.00000 0.00000 2.09756 A37 2.09030 0.00000 -0.00001 0.00001 -0.00000 2.09030 A38 2.09677 -0.00000 0.00001 -0.00001 0.00000 2.09677 A39 2.09611 0.00000 -0.00001 0.00001 0.00000 2.09611 A40 2.09720 0.00000 0.00001 -0.00000 0.00000 2.09720 A41 2.09534 -0.00000 -0.00000 -0.00000 -0.00000 2.09534 A42 2.09064 0.00000 -0.00000 0.00000 -0.00000 2.09064 A43 2.10138 0.00000 0.00001 -0.00001 -0.00000 2.10138 A44 2.09048 0.00000 -0.00003 0.00003 0.00000 2.09049 A45 2.09131 -0.00000 0.00001 -0.00002 -0.00000 2.09131 A46 1.87585 0.00000 -0.00001 0.00001 -0.00000 1.87585 D1 1.28187 0.00000 0.00007 0.00006 0.00012 1.28200 D2 -1.82910 0.00000 0.00037 -0.00015 0.00022 -1.82888 D3 -2.86071 0.00000 0.00004 0.00008 0.00012 -2.86060 D4 0.31150 0.00000 0.00034 -0.00013 0.00021 0.31171 D5 -0.79893 0.00000 0.00004 0.00011 0.00015 -0.79878 D6 2.37329 0.00000 0.00033 -0.00009 0.00024 2.37353 D7 -2.20119 0.00000 0.00040 0.00006 0.00046 -2.20073 D8 0.97476 0.00000 0.00030 0.00012 0.00042 0.97518 D9 1.99121 -0.00000 0.00052 -0.00003 0.00049 1.99169 D10 -1.11603 -0.00000 0.00042 0.00002 0.00045 -1.11558 D11 -0.12306 -0.00000 0.00052 -0.00008 0.00044 -0.12262 D12 3.05289 -0.00000 0.00043 -0.00002 0.00041 3.05329 D13 -3.09680 -0.00001 -0.00075 -0.00031 -0.00106 -3.09786 D14 -0.97041 -0.00001 -0.00091 -0.00022 -0.00113 -0.97154 D15 1.13617 -0.00001 -0.00088 -0.00022 -0.00109 1.13507 D16 0.29549 0.00000 0.00062 -0.00006 0.00057 0.29606 D17 -2.86106 0.00000 0.00070 -0.00017 0.00053 -2.86053 D18 -2.87699 0.00000 0.00032 0.00015 0.00047 -2.87651 D19 0.24964 0.00000 0.00040 0.00004 0.00044 0.25008 D20 3.12354 -0.00000 0.00008 -0.00014 -0.00006 3.12348 D21 -0.00277 -0.00000 0.00019 -0.00022 -0.00003 -0.00281 D22 -0.00293 -0.00000 -0.00000 -0.00002 -0.00002 -0.00295 D23 -3.12925 0.00000 0.00011 -0.00010 0.00000 -3.12924 D24 -3.13224 0.00000 -0.00004 0.00007 0.00003 -3.13221 D25 0.01420 0.00000 -0.00006 0.00009 0.00003 0.01424 D26 -0.00492 -0.00000 0.00004 -0.00004 -0.00000 -0.00493 D27 3.14152 -0.00000 0.00002 -0.00002 0.00000 3.14152 D28 0.00786 0.00000 -0.00003 0.00006 0.00003 0.00788 D29 -3.13229 0.00000 -0.00001 0.00004 0.00003 -3.13225 D30 3.13452 -0.00000 -0.00014 0.00014 0.00000 3.13452 D31 -0.00562 0.00000 -0.00012 0.00012 0.00000 -0.00562 D32 -0.00495 0.00000 0.00002 -0.00003 -0.00001 -0.00496 D33 3.13743 0.00000 -0.00001 0.00001 -0.00000 3.13743 D34 3.13519 -0.00000 0.00000 -0.00001 -0.00001 3.13518 D35 -0.00562 -0.00000 -0.00003 0.00003 -0.00001 -0.00562 D36 -0.00287 -0.00000 0.00001 -0.00003 -0.00002 -0.00289 D37 3.13857 -0.00000 0.00002 -0.00003 -0.00001 3.13856 D38 3.13794 -0.00000 0.00005 -0.00007 -0.00002 3.13791 D39 -0.00381 -0.00000 0.00006 -0.00007 -0.00002 -0.00382 D40 0.00783 0.00000 -0.00004 0.00007 0.00003 0.00786 D41 -3.13870 0.00000 -0.00002 0.00005 0.00002 -3.13868 D42 -3.13361 0.00000 -0.00005 0.00007 0.00002 -3.13359 D43 0.00305 0.00000 -0.00003 0.00004 0.00001 0.00306 D44 -3.10992 0.00000 -0.00005 0.00000 -0.00004 -3.10996 D45 0.02545 0.00000 -0.00010 0.00005 -0.00005 0.02540 D46 -0.00225 -0.00000 0.00005 -0.00005 -0.00001 -0.00225 D47 3.13312 -0.00000 -0.00000 -0.00001 -0.00001 3.13310 D48 3.10885 -0.00000 0.00004 -0.00000 0.00003 3.10888 D49 -0.02787 -0.00000 0.00006 -0.00002 0.00004 -0.02783 D50 0.00113 0.00000 -0.00006 0.00005 -0.00001 0.00113 D51 -3.13558 0.00000 -0.00004 0.00004 -0.00000 -3.13559 D52 0.00062 -0.00000 -0.00002 0.00002 0.00000 0.00063 D53 3.13849 0.00000 -0.00003 0.00003 0.00000 3.13849 D54 -3.13475 0.00000 0.00003 -0.00002 0.00001 -3.13474 D55 0.00311 0.00000 0.00002 -0.00001 0.00001 0.00312 D56 0.00213 0.00000 0.00000 0.00001 0.00001 0.00214 D57 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D58 -3.13572 0.00000 0.00001 0.00000 0.00001 -3.13571 D59 0.00427 0.00000 0.00001 -0.00001 -0.00000 0.00427 D60 -0.00325 -0.00000 -0.00001 -0.00001 -0.00002 -0.00327 D61 3.14104 -0.00000 0.00001 -0.00002 -0.00001 3.14103 D62 3.13995 -0.00000 -0.00001 -0.00000 -0.00001 3.13994 D63 0.00105 -0.00000 0.00001 -0.00001 0.00000 0.00105 D64 0.00161 0.00000 0.00004 -0.00002 0.00002 0.00163 D65 3.13832 0.00000 0.00002 -0.00000 0.00002 3.13834 D66 3.14052 0.00000 0.00002 -0.00001 0.00001 3.14052 D67 -0.00595 -0.00000 -0.00000 0.00001 0.00001 -0.00595 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-1.340525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096068 0.041254 -0.104372 2 6 0 0.063303 0.145719 1.428658 3 6 0 1.351791 0.106542 2.184776 4 6 0 2.600089 0.322844 1.589398 5 6 0 3.759734 0.293300 2.355906 6 6 0 3.688377 0.038646 3.721777 7 6 0 2.450613 -0.181554 4.324258 8 6 0 1.292786 -0.143087 3.562459 9 1 0 0.326749 -0.309930 4.020520 10 1 0 2.391914 -0.382864 5.386940 11 1 0 4.593678 0.012297 4.316299 12 1 0 4.718824 0.470751 1.885235 13 1 0 2.682983 0.529523 0.531575 14 8 0 -1.001203 0.226102 2.011464 15 6 0 0.417381 -1.380582 -0.542212 16 6 0 1.473749 -1.629948 -1.418040 17 6 0 1.745034 -2.926209 -1.848709 18 6 0 0.959462 -3.985359 -1.406180 19 6 0 -0.099927 -3.743623 -0.533543 20 6 0 -0.368914 -2.449779 -0.103360 21 1 0 -1.195903 -2.267648 0.572807 22 1 0 -0.715168 -4.565078 -0.186314 23 1 0 1.169190 -4.994576 -1.739677 24 1 0 2.566883 -3.105730 -2.531430 25 1 0 2.086263 -0.808134 -1.772047 26 8 0 -1.172556 0.476446 -0.585114 27 1 0 -1.169394 0.374445 -1.545093 28 1 0 0.876754 0.708770 -0.480141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536934 0.000000 3 C 2.611762 1.494473 0.000000 4 C 3.036160 2.548037 1.399825 0.000000 5 C 4.420287 3.813813 2.421230 1.390390 0.000000 6 C 5.248247 4.290806 2.797609 2.410846 1.391238 7 C 5.020586 3.767075 2.422353 2.785000 2.411161 8 C 3.861574 2.479544 1.401358 2.412282 2.780654 9 H 4.146236 2.644762 2.143389 3.388042 3.862669 10 H 5.967017 4.622751 3.402239 3.868163 3.393420 11 H 6.306477 5.374064 3.880992 3.392171 2.148852 12 H 5.051027 4.689134 3.399894 2.144396 1.082992 13 H 2.708314 2.795494 2.164268 1.081007 2.131519 14 O 2.390593 1.216264 2.362395 3.627230 4.773853 15 C 1.522026 2.517796 3.243629 3.494229 4.729936 16 C 2.533110 3.639511 4.001319 3.758553 4.813239 17 C 3.816757 4.796467 5.061741 4.807083 5.665954 18 C 4.319000 5.089717 5.458255 5.497796 6.348365 19 C 3.814170 4.359342 4.931584 5.322886 6.288294 20 C 2.534059 3.044750 3.838121 4.400892 5.533371 21 H 2.731078 2.853493 3.837443 4.706767 5.856298 22 H 4.677939 5.040413 5.631911 6.167323 7.077532 23 H 5.402351 6.138727 6.438640 6.434685 7.172610 24 H 4.679642 5.702818 5.834188 5.360732 6.071437 25 H 2.731937 3.904705 4.127049 3.583635 4.588426 26 O 1.424750 2.385793 3.765826 4.357171 5.745487 27 H 1.946302 3.227237 4.509997 4.902724 6.286548 28 H 1.093732 2.149940 2.773107 2.720627 4.065384 6 7 8 9 10 6 C 0.000000 7 C 1.394107 0.000000 8 C 2.407752 1.386500 0.000000 9 H 3.392830 2.149310 1.082074 0.000000 10 H 2.152036 1.083173 2.143434 2.477364 0.000000 11 H 1.083384 2.151829 3.389441 4.289289 2.479958 12 H 2.149748 3.393982 3.863627 4.945626 4.290117 13 H 3.380704 3.865756 3.401662 4.292931 4.948913 14 O 4.995245 4.174953 2.793612 2.467203 4.824720 15 C 5.558348 5.408719 4.375621 4.687541 6.328434 16 C 5.840077 6.002174 5.200853 5.712791 6.978968 17 C 6.602822 6.792385 6.101724 6.580600 7.696861 18 C 7.066508 7.037783 6.289796 6.584692 7.821533 19 C 6.838461 6.541546 5.628565 5.719422 7.249558 20 C 6.106189 5.718250 4.638998 4.697796 6.483649 21 H 6.252295 5.632251 4.432307 4.247099 6.292910 22 H 7.473865 7.041499 6.135078 6.073658 7.629288 23 H 7.842646 7.847199 7.187828 7.472314 8.576223 24 H 7.088543 7.454179 6.894640 7.467446 8.375273 25 H 5.784973 6.139242 5.434045 6.074367 7.178118 26 O 6.509197 6.136958 4.864575 4.906951 7.007802 27 H 7.172909 6.918300 5.693615 5.803694 7.830040 28 H 5.100040 5.133416 4.152271 4.647172 6.157111 11 12 13 14 15 11 H 0.000000 12 H 2.477077 0.000000 13 H 4.271113 2.445505 0.000000 14 O 6.054805 5.726647 3.981879 0.000000 15 C 6.556424 5.274689 3.151900 3.333929 0.000000 16 C 6.731535 5.084788 3.150644 4.618637 1.394694 17 C 7.399791 5.858763 4.299719 5.690327 2.420446 18 C 7.869914 6.695008 5.206686 5.767227 2.797348 19 C 7.723848 6.843376 5.209495 4.800842 2.419017 20 C 7.086785 6.194278 4.312013 3.468805 1.397867 21 H 7.261620 6.648705 4.782428 2.885556 2.152403 22 H 8.331250 7.692799 6.165854 5.278963 3.398580 23 H 8.571507 7.457190 6.161641 6.785068 3.880733 24 H 7.792392 6.076923 4.755055 6.668601 3.399041 25 H 6.635374 4.684190 2.729849 4.991699 2.150665 26 O 7.582133 6.388350 4.014348 2.614241 2.445055 27 H 8.228005 6.815243 4.379202 3.563621 2.569776 28 H 6.107899 4.518092 2.078019 3.157180 2.140156 16 17 18 19 20 16 C 0.000000 17 C 1.392610 0.000000 18 C 2.410932 1.390954 0.000000 19 C 2.779643 2.408673 1.393641 0.000000 20 C 2.407470 2.782446 2.412453 1.389764 0.000000 21 H 3.390748 3.866077 3.393010 2.145618 1.083644 22 H 3.863094 3.391466 2.151402 1.083456 2.145056 23 H 3.393660 2.149797 1.083386 2.151813 3.394008 24 H 2.147676 1.083408 2.150288 3.392689 3.865838 25 H 1.084377 2.146755 3.390915 3.863990 3.392257 26 O 3.483331 4.656937 5.012720 4.354559 3.072576 27 H 3.319630 4.413660 4.853784 4.373269 3.270414 28 H 2.589529 3.979945 4.785315 4.558570 3.416150 21 22 23 24 25 21 H 0.000000 22 H 2.466892 0.000000 23 H 4.286885 2.479559 0.000000 24 H 4.949467 4.289654 2.479548 0.000000 25 H 4.289655 4.947443 4.285833 2.467105 0.000000 26 O 2.978486 5.077914 6.062085 5.532047 3.698494 27 H 3.386276 5.143102 5.859457 5.200409 3.471212 28 H 3.776727 5.516704 5.848086 4.649165 2.330866 26 27 28 26 O 0.000000 27 H 0.965388 0.000000 28 H 2.065106 2.330798 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 -0.676878 1.235134 -0.897015 2 6 0 0.574155 1.430759 -0.025916 3 6 0 1.633049 0.376172 -0.032305 4 6 0 1.732076 -0.608652 -1.022166 5 6 0 2.755878 -1.548442 -0.979653 6 6 0 3.685971 -1.522397 0.054655 7 6 0 3.594592 -0.548019 1.047515 8 6 0 2.579523 0.395300 1.000955 9 1 0 2.501025 1.157531 1.764974 10 1 0 4.315497 -0.526749 1.855666 11 1 0 4.480568 -2.258085 0.087781 12 1 0 2.826966 -2.300116 -1.756057 13 1 0 1.026632 -0.647183 -1.840359 14 8 0 0.677680 2.416166 0.679460 15 6 0 -1.593832 0.179321 -0.296165 16 6 0 -2.014189 -0.910110 -1.058799 17 6 0 -2.883134 -1.856683 -0.521866 18 6 0 -3.339933 -1.720088 0.784821 19 6 0 -2.926927 -0.632373 1.551984 20 6 0 -2.058685 0.310945 1.015559 21 1 0 -1.743459 1.156198 1.615945 22 1 0 -3.280260 -0.521091 2.570144 23 1 0 -4.015583 -2.455666 1.204519 24 1 0 -3.204191 -2.696693 -1.126084 25 1 0 -1.667060 -1.019394 -2.080283 26 8 0 -1.318300 2.502603 -1.006614 27 1 0 -2.125921 2.375429 -1.519986 28 1 0 -0.359241 0.900456 -1.888654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189482 0.3729957 0.3152223 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 1009.0786056593 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= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000026 0.000057 -0.000044 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14296467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1876 505. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1610 1396. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168086 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000007610 0.000008111 0.000010972 2 6 -0.000009029 -0.000002567 -0.000009878 3 6 0.000008884 -0.000000484 0.000002577 4 6 -0.000003071 0.000001827 0.000000251 5 6 -0.000000421 -0.000000109 0.000000684 6 6 -0.000001250 0.000000628 0.000000597 7 6 0.000003107 -0.000000530 0.000001815 8 6 -0.000002483 -0.000001243 -0.000001896 9 1 0.000000941 -0.000002205 0.000000775 10 1 0.000000475 -0.000002210 -0.000000170 11 1 0.000000669 0.000000615 -0.000000496 12 1 -0.000000839 0.000002340 -0.000000149 13 1 0.000000895 0.000001186 0.000001267 14 8 0.000001692 -0.000000235 0.000001053 15 6 0.000000301 -0.000004953 -0.000001295 16 6 -0.000000880 0.000000144 -0.000001438 17 6 0.000000677 0.000003127 -0.000001225 18 6 0.000000022 0.000000768 -0.000000665 19 6 0.000002199 -0.000001296 -0.000001726 20 6 0.000001164 0.000000868 0.000000493 21 1 0.000000729 -0.000002089 -0.000000367 22 1 0.000002343 -0.000001117 -0.000001569 23 1 0.000002383 0.000001312 -0.000001993 24 1 0.000000525 0.000002568 -0.000001531 25 1 -0.000000659 0.000002316 0.000000699 26 8 -0.000001698 -0.000014610 0.000002681 27 1 0.000001368 0.000008136 0.000000608 28 1 -0.000000432 -0.000000299 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014610 RMS 0.000003398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009328 RMS 0.000001756 Search for a local minimum. Step number 16 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 15 16 DE= -5.12D-08 DEPred=-1.34D-08 R= 3.82D+00 Trust test= 3.82D+00 RLast= 2.46D-03 DXMaxT set to 3.40D-01 ITU= 0 0 1 -1 1 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00120 0.00279 0.00345 0.00939 0.01463 Eigenvalues --- 0.01785 0.02076 0.02149 0.02165 0.02169 Eigenvalues --- 0.02181 0.02184 0.02187 0.02194 0.02197 Eigenvalues --- 0.02202 0.02205 0.02210 0.02222 0.02237 Eigenvalues --- 0.02306 0.02578 0.04141 0.06337 0.06376 Eigenvalues --- 0.08256 0.15302 0.15942 0.15995 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16006 0.16046 Eigenvalues --- 0.16128 0.16157 0.17598 0.18967 0.21105 Eigenvalues --- 0.21996 0.22001 0.22013 0.22180 0.23607 Eigenvalues --- 0.23755 0.25050 0.25464 0.28905 0.30222 Eigenvalues --- 0.32442 0.34202 0.35517 0.35540 0.35580 Eigenvalues --- 0.35586 0.35589 0.35592 0.35614 0.35634 Eigenvalues --- 0.35677 0.35828 0.40899 0.41471 0.42413 Eigenvalues --- 0.42465 0.42574 0.45748 0.46185 0.46317 Eigenvalues --- 0.46654 0.46930 0.47020 0.47188 0.47625 Eigenvalues --- 0.51687 0.54333 0.97361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.98890571D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55020 -1.53190 -0.02440 0.00610 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069366 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90438 -0.00001 -0.00003 -0.00001 -0.00003 2.90435 R2 2.87621 0.00000 0.00001 0.00002 0.00003 2.87624 R3 2.69239 -0.00000 0.00002 -0.00002 -0.00000 2.69239 R4 2.06685 0.00000 -0.00001 0.00000 -0.00001 2.06684 R5 2.82414 0.00001 -0.00002 0.00003 0.00001 2.82415 R6 2.29841 -0.00000 0.00000 -0.00001 -0.00000 2.29840 R7 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R8 2.64818 -0.00000 -0.00001 0.00000 -0.00000 2.64818 R9 2.62746 0.00000 -0.00001 0.00001 -0.00000 2.62745 R10 2.04281 -0.00000 0.00001 -0.00001 0.00001 2.04281 R11 2.62906 -0.00000 -0.00000 0.00000 0.00000 2.62906 R12 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R13 2.63448 -0.00000 -0.00001 0.00000 -0.00000 2.63447 R14 2.04730 0.00000 -0.00000 0.00000 0.00000 2.04730 R15 2.62011 0.00000 0.00001 -0.00000 0.00001 2.62011 R16 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R17 2.04482 -0.00000 -0.00000 0.00000 -0.00000 2.04482 R18 2.63559 -0.00000 -0.00000 -0.00000 -0.00000 2.63559 R19 2.64159 -0.00000 -0.00001 0.00000 -0.00000 2.64158 R20 2.63165 -0.00000 0.00000 -0.00000 0.00000 2.63165 R21 2.04918 0.00000 -0.00001 0.00001 0.00000 2.04918 R22 2.62852 0.00000 -0.00001 0.00000 -0.00000 2.62852 R23 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R24 2.63360 -0.00000 0.00001 -0.00001 0.00000 2.63360 R25 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62627 0.00000 0.00000 -0.00000 0.00000 2.62627 R27 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R28 2.04779 -0.00000 0.00000 -0.00001 -0.00000 2.04779 R29 1.82432 -0.00000 0.00000 -0.00000 0.00000 1.82432 A1 1.93364 0.00000 -0.00009 0.00003 -0.00006 1.93358 A2 1.87216 0.00000 0.00001 0.00000 0.00001 1.87216 A3 1.89276 -0.00000 0.00002 0.00000 0.00002 1.89278 A4 1.95655 -0.00000 0.00004 -0.00002 0.00001 1.95656 A5 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89717 A6 1.91051 0.00000 0.00003 0.00000 0.00003 1.91053 A7 2.07658 0.00000 -0.00006 0.00004 -0.00002 2.07657 A8 2.09568 -0.00000 0.00003 -0.00001 0.00002 2.09570 A9 2.11051 -0.00000 0.00003 -0.00003 -0.00000 2.11050 A10 2.15268 0.00001 -0.00003 0.00002 -0.00000 2.15268 A11 2.05529 -0.00001 0.00001 -0.00002 -0.00001 2.05528 A12 2.07511 -0.00000 0.00001 -0.00000 0.00001 2.07513 A13 2.10134 -0.00000 -0.00000 -0.00001 -0.00001 2.10133 A14 2.11078 0.00000 -0.00004 0.00004 -0.00000 2.11078 A15 2.07096 -0.00000 0.00004 -0.00003 0.00001 2.07098 A16 2.09711 0.00000 -0.00001 0.00001 0.00000 2.09711 A17 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A18 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A19 2.09293 -0.00000 0.00001 -0.00000 0.00000 2.09294 A20 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A21 2.09545 0.00000 -0.00001 0.00001 -0.00000 2.09545 A22 2.09392 -0.00000 0.00000 -0.00001 -0.00000 2.09392 A23 2.09608 0.00000 -0.00000 0.00001 0.00000 2.09608 A24 2.09318 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A25 2.10591 0.00000 -0.00002 0.00001 -0.00001 2.10590 A26 2.07285 -0.00000 0.00002 -0.00001 0.00001 2.07285 A27 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A28 2.10316 0.00000 0.00003 -0.00000 0.00003 2.10319 A29 2.10072 -0.00000 -0.00002 -0.00000 -0.00002 2.10070 A30 2.07880 0.00000 -0.00001 0.00001 -0.00000 2.07880 A31 2.10386 -0.00000 0.00001 -0.00001 0.00000 2.10386 A32 2.09132 -0.00000 -0.00001 0.00001 0.00000 2.09132 A33 2.08799 0.00000 0.00000 -0.00000 -0.00000 2.08798 A34 2.09482 0.00000 -0.00001 0.00001 -0.00000 2.09482 A35 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A36 2.09756 -0.00000 0.00000 -0.00000 0.00000 2.09756 A37 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A38 2.09677 -0.00000 0.00000 -0.00000 0.00000 2.09678 A39 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A40 2.09720 -0.00000 0.00000 -0.00000 0.00000 2.09721 A41 2.09534 -0.00000 -0.00000 -0.00000 -0.00000 2.09534 A42 2.09064 0.00000 -0.00000 0.00000 0.00000 2.09064 A43 2.10138 0.00000 -0.00000 0.00000 -0.00000 2.10138 A44 2.09049 0.00000 0.00001 -0.00001 0.00000 2.09049 A45 2.09131 -0.00000 -0.00001 0.00001 0.00000 2.09131 A46 1.87585 0.00000 -0.00001 0.00000 -0.00001 1.87584 D1 1.28200 0.00000 0.00023 -0.00016 0.00007 1.28207 D2 -1.82888 0.00000 0.00035 -0.00021 0.00015 -1.82873 D3 -2.86060 -0.00000 0.00022 -0.00017 0.00005 -2.86055 D4 0.31171 -0.00000 0.00034 -0.00022 0.00013 0.31183 D5 -0.79878 0.00000 0.00027 -0.00017 0.00009 -0.79869 D6 2.37353 -0.00000 0.00039 -0.00022 0.00017 2.37370 D7 -2.20073 0.00000 0.00053 0.00002 0.00055 -2.20018 D8 0.97518 0.00000 0.00050 -0.00001 0.00048 0.97566 D9 1.99169 -0.00000 0.00056 0.00002 0.00058 1.99228 D10 -1.11558 -0.00000 0.00053 -0.00002 0.00051 -1.11508 D11 -0.12262 -0.00000 0.00051 0.00004 0.00054 -0.12207 D12 3.05329 0.00000 0.00047 0.00000 0.00047 3.05376 D13 -3.09786 -0.00001 -0.00163 -0.00012 -0.00176 -3.09962 D14 -0.97154 -0.00000 -0.00172 -0.00011 -0.00183 -0.97336 D15 1.13507 -0.00001 -0.00168 -0.00013 -0.00180 1.13327 D16 0.29606 0.00000 0.00072 -0.00011 0.00061 0.29667 D17 -2.86053 -0.00000 0.00067 -0.00012 0.00055 -2.85997 D18 -2.87651 0.00000 0.00060 -0.00006 0.00054 -2.87598 D19 0.25008 0.00000 0.00055 -0.00007 0.00048 0.25056 D20 3.12348 -0.00000 -0.00009 0.00003 -0.00006 3.12343 D21 -0.00281 -0.00000 -0.00006 0.00001 -0.00004 -0.00285 D22 -0.00295 0.00000 -0.00004 0.00004 0.00000 -0.00295 D23 -3.12924 0.00000 -0.00001 0.00002 0.00002 -3.12923 D24 -3.13221 0.00000 0.00005 -0.00001 0.00004 -3.13217 D25 0.01424 0.00000 0.00005 -0.00001 0.00004 0.01428 D26 -0.00493 -0.00000 -0.00000 -0.00002 -0.00002 -0.00495 D27 3.14152 -0.00000 0.00000 -0.00002 -0.00002 3.14150 D28 0.00788 -0.00000 0.00005 -0.00004 0.00001 0.00789 D29 -3.13225 0.00000 0.00005 -0.00003 0.00002 -3.13224 D30 3.13452 -0.00000 0.00001 -0.00002 -0.00001 3.13452 D31 -0.00562 0.00000 0.00001 -0.00001 0.00001 -0.00561 D32 -0.00496 0.00000 -0.00001 0.00001 -0.00000 -0.00496 D33 3.13743 0.00000 -0.00000 0.00000 -0.00000 3.13743 D34 3.13518 -0.00000 -0.00001 -0.00000 -0.00001 3.13516 D35 -0.00562 -0.00000 -0.00000 -0.00001 -0.00001 -0.00564 D36 -0.00289 -0.00000 -0.00003 0.00002 -0.00001 -0.00290 D37 3.13856 -0.00000 -0.00002 0.00000 -0.00001 3.13855 D38 3.13791 -0.00000 -0.00004 0.00002 -0.00001 3.13790 D39 -0.00382 -0.00000 -0.00002 0.00001 -0.00001 -0.00384 D40 0.00786 0.00000 0.00004 -0.00001 0.00003 0.00788 D41 -3.13868 0.00000 0.00003 -0.00001 0.00002 -3.13866 D42 -3.13359 0.00000 0.00002 0.00000 0.00002 -3.13357 D43 0.00306 0.00000 0.00002 0.00000 0.00002 0.00308 D44 -3.10996 0.00000 -0.00005 0.00001 -0.00004 -3.11000 D45 0.02540 0.00000 -0.00006 0.00002 -0.00004 0.02535 D46 -0.00225 0.00000 -0.00001 0.00004 0.00003 -0.00222 D47 3.13310 0.00000 -0.00002 0.00005 0.00003 3.13313 D48 3.10888 -0.00000 0.00003 0.00000 0.00004 3.10892 D49 -0.02783 -0.00000 0.00004 0.00002 0.00006 -0.02777 D50 0.00113 -0.00000 -0.00000 -0.00003 -0.00003 0.00109 D51 -3.13559 0.00000 -0.00000 -0.00001 -0.00001 -3.13560 D52 0.00063 -0.00000 0.00001 -0.00001 -0.00001 0.00062 D53 3.13849 0.00000 0.00000 -0.00002 -0.00001 3.13848 D54 -3.13474 -0.00000 0.00002 -0.00002 -0.00000 -3.13474 D55 0.00312 -0.00000 0.00002 -0.00003 -0.00001 0.00311 D56 0.00214 -0.00000 0.00001 -0.00003 -0.00001 0.00213 D57 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D58 -3.13571 -0.00000 0.00002 -0.00002 -0.00001 -3.13571 D59 0.00427 0.00000 -0.00000 0.00001 0.00000 0.00427 D60 -0.00327 -0.00000 -0.00003 0.00004 0.00001 -0.00326 D61 3.14103 -0.00000 -0.00001 0.00001 -0.00000 3.14103 D62 3.13994 -0.00000 -0.00001 0.00001 -0.00000 3.13994 D63 0.00105 -0.00000 0.00000 -0.00002 -0.00001 0.00104 D64 0.00163 0.00000 0.00002 -0.00001 0.00002 0.00164 D65 3.13834 -0.00000 0.00002 -0.00003 -0.00001 3.13833 D66 3.14052 0.00000 0.00001 0.00002 0.00003 3.14055 D67 -0.00595 -0.00000 0.00001 -0.00000 0.00000 -0.00594 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002755 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-1.494209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095997 0.041173 -0.104398 2 6 0 0.063306 0.145655 1.428613 3 6 0 1.351850 0.106551 2.184647 4 6 0 2.600038 0.323610 1.589314 5 6 0 3.759722 0.294152 2.355765 6 6 0 3.688516 0.038826 3.721520 7 6 0 2.450865 -0.182136 4.323949 8 6 0 1.292987 -0.143738 3.562214 9 1 0 0.327034 -0.311152 4.020241 10 1 0 2.392286 -0.383980 5.386536 11 1 0 4.593852 0.012546 4.315992 12 1 0 4.718724 0.472208 1.885146 13 1 0 2.682801 0.530825 0.531583 14 8 0 -1.001166 0.225913 2.011498 15 6 0 0.417270 -1.380715 -0.542151 16 6 0 1.474009 -1.630267 -1.417474 17 6 0 1.745274 -2.926577 -1.848012 18 6 0 0.959314 -3.985590 -1.405847 19 6 0 -0.100432 -3.743669 -0.533695 20 6 0 -0.369395 -2.449777 -0.103640 21 1 0 -1.196665 -2.267502 0.572143 22 1 0 -0.715978 -4.565018 -0.186754 23 1 0 1.169023 -4.994845 -1.739243 24 1 0 2.567410 -3.106239 -2.530352 25 1 0 2.086833 -0.808561 -1.771197 26 8 0 -1.172649 0.476357 -0.585093 27 1 0 -1.168948 0.375845 -1.545228 28 1 0 0.876685 0.708640 -0.480233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536916 0.000000 3 C 2.611737 1.494477 0.000000 4 C 3.036224 2.548039 1.399825 0.000000 5 C 4.420326 3.813811 2.421223 1.390389 0.000000 6 C 5.248224 4.290802 2.797601 2.410848 1.391239 7 C 5.020511 3.767075 2.422352 2.785006 2.411162 8 C 3.861479 2.479539 1.401356 2.412287 2.780656 9 H 4.146102 2.644761 2.143393 3.388050 3.862670 10 H 5.966914 4.622750 3.402238 3.868170 3.393422 11 H 6.306455 5.374060 3.880985 3.392172 2.148852 12 H 5.051107 4.689134 3.399889 2.144395 1.082992 13 H 2.708466 2.795492 2.164269 1.081010 2.131529 14 O 2.390588 1.216263 2.362395 3.627183 4.773806 15 C 1.522041 2.517739 3.243582 3.494616 4.730231 16 C 2.533140 3.639258 4.000842 3.758504 4.813025 17 C 3.816784 4.796238 5.061322 4.807239 5.665937 18 C 4.319017 5.089616 5.458145 5.498379 6.348875 19 C 3.814172 4.359393 4.931805 5.323764 6.289179 20 C 2.534053 3.044881 3.838457 4.401739 5.534206 21 H 2.731056 2.853839 3.838128 4.707808 5.857402 22 H 4.677935 5.040549 5.632318 6.168392 7.078688 23 H 5.402368 6.138621 6.438523 6.435298 7.173166 24 H 4.679673 5.702522 5.833594 5.360651 6.071113 25 H 2.731976 3.904353 4.126297 3.583047 4.587630 26 O 1.424750 2.385783 3.765808 4.357125 5.745444 27 H 1.946299 3.227254 4.509868 4.902381 6.286192 28 H 1.093726 2.149937 2.773062 2.720518 4.065291 6 7 8 9 10 6 C 0.000000 7 C 1.394104 0.000000 8 C 2.407751 1.386505 0.000000 9 H 3.392828 2.149312 1.082073 0.000000 10 H 2.152036 1.083173 2.143438 2.477364 0.000000 11 H 1.083384 2.151827 3.389442 4.289287 2.479958 12 H 2.149748 3.393982 3.863628 4.945628 4.290117 13 H 3.380713 3.865766 3.401667 4.292936 4.948923 14 O 4.995227 4.174979 2.793653 2.467307 4.824766 15 C 5.558330 5.408422 4.375248 4.686953 6.327993 16 C 5.839450 6.001273 5.199984 5.711774 6.977895 17 C 6.602234 6.791386 6.100762 6.579380 7.695590 18 C 7.066425 7.037156 6.289101 6.583594 7.820580 19 C 6.838878 6.541433 5.628285 5.718674 7.249157 20 C 6.106688 5.718357 4.638945 4.697353 6.483551 21 H 6.253217 5.632874 4.432749 4.247157 6.293377 22 H 7.474594 7.041661 6.135015 6.073059 7.629150 23 H 7.842552 7.846502 7.187075 7.471116 8.575148 24 H 7.087610 7.452879 6.893469 7.466061 8.373677 25 H 5.783891 6.138056 5.432996 6.073307 7.176817 26 O 6.509168 6.136950 4.864569 4.906966 7.007802 27 H 7.172668 6.918210 5.693598 5.803824 7.830011 28 H 5.099977 5.133389 4.152256 4.647188 6.157096 11 12 13 14 15 11 H 0.000000 12 H 2.477074 0.000000 13 H 4.271122 2.445517 0.000000 14 O 6.054787 5.726584 3.981800 0.000000 15 C 6.556414 5.275187 3.152700 3.333817 0.000000 16 C 6.730891 5.084868 3.151241 4.618414 1.394692 17 C 7.399175 5.859148 4.300588 5.690074 2.420445 18 C 7.869842 6.695952 5.207884 5.767017 2.797349 19 C 7.724307 6.844609 5.210806 4.800719 2.419016 20 C 7.087313 6.195339 4.313166 3.468755 1.397866 21 H 7.262583 6.649949 4.783570 2.885668 2.152401 22 H 8.332053 7.694310 6.167278 5.278888 3.398579 23 H 8.571423 7.458233 6.162889 6.784843 3.880734 24 H 7.791387 6.077011 4.755733 6.668311 3.399041 25 H 6.634247 4.683595 2.729822 4.991458 2.150664 26 O 7.582103 6.388299 4.014277 2.614271 2.445077 27 H 8.227743 6.814795 4.378713 3.563837 2.570555 28 H 6.107835 4.517984 2.077846 3.157225 2.140163 16 17 18 19 20 16 C 0.000000 17 C 1.392611 0.000000 18 C 2.410932 1.390954 0.000000 19 C 2.779640 2.408672 1.393642 0.000000 20 C 2.407467 2.782445 2.412454 1.389764 0.000000 21 H 3.390745 3.866075 3.393010 2.145617 1.083643 22 H 3.863092 3.391464 2.151401 1.083457 2.145057 23 H 3.393661 2.149798 1.083386 2.151814 3.394009 24 H 2.147677 1.083408 2.150288 3.392688 3.865837 25 H 1.084377 2.146754 3.390914 3.863987 3.392255 26 O 3.483607 4.657166 5.012771 4.354412 3.072340 27 H 3.320546 4.414788 4.855002 4.374394 3.271330 28 H 2.589537 3.979958 4.785330 4.558581 3.416158 21 22 23 24 25 21 H 0.000000 22 H 2.466893 0.000000 23 H 4.286885 2.479557 0.000000 24 H 4.949466 4.289652 2.479550 0.000000 25 H 4.289652 4.947441 4.285834 2.467103 0.000000 26 O 2.978009 5.077664 6.062140 5.532365 3.698929 27 H 3.386933 5.144196 5.860722 5.201514 3.471885 28 H 3.776731 5.516717 5.848103 4.649177 2.330868 26 27 28 26 O 0.000000 27 H 0.965389 0.000000 28 H 2.065119 2.330146 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 -0.676911 1.235141 -0.897038 2 6 0 0.573992 1.430786 -0.025790 3 6 0 1.632970 0.376277 -0.032184 4 6 0 1.732600 -0.607999 -1.022530 5 6 0 2.756491 -1.547691 -0.980008 6 6 0 3.686059 -1.522099 0.054784 7 6 0 3.594072 -0.548274 1.048126 8 6 0 2.578924 0.394966 1.001557 9 1 0 2.499968 1.156783 1.765942 10 1 0 4.314560 -0.527366 1.856658 11 1 0 4.480725 -2.257715 0.087909 12 1 0 2.828066 -2.298928 -1.756791 13 1 0 1.027569 -0.646156 -1.841101 14 8 0 0.677334 2.416081 0.679766 15 6 0 -1.593833 0.179234 -0.296270 16 6 0 -2.013530 -0.910577 -1.058722 17 6 0 -2.882401 -1.857250 -0.521843 18 6 0 -3.339779 -1.720378 0.784612 19 6 0 -2.927416 -0.632295 1.551598 20 6 0 -2.059243 0.311119 1.015228 21 1 0 -1.744523 1.156660 1.615473 22 1 0 -3.281204 -0.520796 2.569577 23 1 0 -4.015374 -2.456030 1.204270 24 1 0 -3.202951 -2.697552 -1.125924 25 1 0 -1.665945 -1.020084 -2.080028 26 8 0 -1.318403 2.502575 -1.006639 27 1 0 -2.125133 2.375672 -1.521479 28 1 0 -0.359166 0.900501 -1.888648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189079 0.3730028 0.3152362 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 1009.0785625253 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= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000060 -0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2044 461. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1610 1396. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168130 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 -0.000008831 0.000006926 0.000005789 2 6 -0.000005237 -0.000005610 -0.000005688 3 6 0.000005433 0.000001459 0.000002005 4 6 -0.000004616 -0.000001216 0.000000202 5 6 0.000000321 0.000001177 0.000000733 6 6 0.000000760 0.000000572 -0.000000064 7 6 -0.000000632 -0.000000624 0.000000456 8 6 0.000001340 -0.000001056 0.000000374 9 1 0.000000674 -0.000002409 0.000000381 10 1 0.000000617 -0.000001889 -0.000000137 11 1 0.000000509 0.000000407 -0.000000716 12 1 -0.000000717 0.000002152 -0.000000081 13 1 0.000001879 0.000001214 0.000002748 14 8 -0.000000211 -0.000000030 -0.000000199 15 6 0.000001942 -0.000004046 -0.000000712 16 6 -0.000002185 0.000002111 -0.000001005 17 6 0.000000851 0.000002827 -0.000001110 18 6 0.000000778 0.000000410 -0.000000143 19 6 0.000002000 -0.000001127 -0.000002006 20 6 0.000000502 0.000000340 -0.000000766 21 1 0.000000834 -0.000001332 -0.000000208 22 1 0.000002527 -0.000001030 -0.000001097 23 1 0.000002241 0.000001452 -0.000002339 24 1 0.000000575 0.000002500 -0.000001563 25 1 -0.000000509 0.000002138 -0.000000024 26 8 0.000002056 -0.000007027 0.000003143 27 1 -0.000001175 0.000001133 0.000001913 28 1 -0.000001726 0.000000578 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008831 RMS 0.000002459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008469 RMS 0.000001668 Search for a local minimum. Step number 17 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 15 16 17 DE= -4.38D-08 DEPred=-1.49D-08 R= 2.93D+00 Trust test= 2.93D+00 RLast= 3.56D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 1 -1 1 1 1 1 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00129 0.00259 0.00310 0.00963 0.01464 Eigenvalues --- 0.01789 0.02075 0.02151 0.02165 0.02168 Eigenvalues --- 0.02182 0.02184 0.02187 0.02194 0.02196 Eigenvalues --- 0.02201 0.02206 0.02210 0.02223 0.02240 Eigenvalues --- 0.02300 0.02569 0.04064 0.06322 0.06372 Eigenvalues --- 0.08274 0.15175 0.15943 0.15994 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16011 0.16045 Eigenvalues --- 0.16128 0.16155 0.17445 0.18986 0.20876 Eigenvalues --- 0.21994 0.22000 0.22006 0.22187 0.23622 Eigenvalues --- 0.23754 0.25007 0.25481 0.28821 0.30220 Eigenvalues --- 0.32466 0.34196 0.35523 0.35541 0.35580 Eigenvalues --- 0.35586 0.35589 0.35591 0.35614 0.35634 Eigenvalues --- 0.35667 0.35818 0.40936 0.41502 0.42416 Eigenvalues --- 0.42469 0.42580 0.45783 0.46187 0.46320 Eigenvalues --- 0.46648 0.46931 0.47040 0.47187 0.47611 Eigenvalues --- 0.52267 0.54335 0.97307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.05897387D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07223 -0.07223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017628 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 -0.00000 -0.00000 -0.00002 -0.00002 2.90433 R2 2.87624 0.00000 0.00000 0.00001 0.00001 2.87625 R3 2.69239 -0.00001 -0.00000 -0.00001 -0.00001 2.69238 R4 2.06684 0.00000 -0.00000 0.00000 0.00000 2.06685 R5 2.82415 0.00001 0.00000 0.00002 0.00002 2.82417 R6 2.29840 -0.00000 -0.00000 -0.00000 -0.00000 2.29840 R7 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64528 R8 2.64818 0.00000 -0.00000 -0.00000 -0.00000 2.64818 R9 2.62745 0.00000 -0.00000 0.00000 0.00000 2.62746 R10 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R11 2.62906 -0.00000 0.00000 -0.00000 -0.00000 2.62906 R12 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R13 2.63447 -0.00000 -0.00000 -0.00000 -0.00000 2.63447 R14 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R15 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62012 R16 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R17 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 R18 2.63559 -0.00000 -0.00000 -0.00000 -0.00000 2.63558 R19 2.64158 -0.00000 -0.00000 -0.00000 -0.00000 2.64158 R20 2.63165 -0.00000 0.00000 -0.00000 -0.00000 2.63165 R21 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R22 2.62852 0.00000 -0.00000 0.00000 0.00000 2.62852 R23 2.04734 0.00000 0.00000 0.00000 0.00000 2.04735 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.62627 0.00000 0.00000 0.00000 0.00000 2.62628 R27 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R28 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R29 1.82432 -0.00000 0.00000 -0.00000 -0.00000 1.82432 A1 1.93358 0.00000 -0.00000 0.00003 0.00002 1.93360 A2 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A3 1.89278 -0.00000 0.00000 -0.00001 -0.00001 1.89277 A4 1.95656 -0.00000 0.00000 -0.00002 -0.00002 1.95654 A5 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A6 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A7 2.07657 0.00001 -0.00000 0.00001 0.00001 2.07657 A8 2.09570 -0.00001 0.00000 -0.00001 -0.00001 2.09569 A9 2.11050 -0.00000 -0.00000 -0.00000 -0.00000 2.11050 A10 2.15268 0.00001 -0.00000 0.00001 0.00001 2.15269 A11 2.05528 -0.00000 -0.00000 -0.00001 -0.00001 2.05528 A12 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A13 2.10133 0.00000 -0.00000 0.00000 -0.00000 2.10133 A14 2.11078 0.00000 -0.00000 0.00001 0.00001 2.11079 A15 2.07098 -0.00000 0.00000 -0.00001 -0.00001 2.07096 A16 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A17 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A18 2.09681 -0.00000 -0.00000 -0.00000 -0.00000 2.09681 A19 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A20 2.09480 0.00000 -0.00000 -0.00000 -0.00000 2.09480 A21 2.09545 0.00000 -0.00000 0.00000 0.00000 2.09546 A22 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A23 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 A24 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A25 2.10590 0.00000 -0.00000 0.00000 0.00000 2.10591 A26 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A27 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10441 A28 2.10319 -0.00000 0.00000 -0.00001 -0.00000 2.10318 A29 2.10070 -0.00000 -0.00000 0.00000 0.00000 2.10070 A30 2.07880 0.00000 -0.00000 0.00000 0.00000 2.07880 A31 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A32 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A33 2.08798 0.00000 -0.00000 0.00000 0.00000 2.08799 A34 2.09482 0.00000 -0.00000 -0.00000 -0.00000 2.09482 A35 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A36 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A37 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A38 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A39 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09611 A40 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A41 2.09534 0.00000 -0.00000 0.00000 0.00000 2.09534 A42 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A43 2.10138 0.00000 -0.00000 -0.00000 -0.00000 2.10138 A44 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A45 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A46 1.87584 0.00000 -0.00000 -0.00000 -0.00000 1.87584 D1 1.28207 0.00000 0.00001 -0.00005 -0.00005 1.28202 D2 -1.82873 -0.00000 0.00001 -0.00010 -0.00009 -1.82883 D3 -2.86055 -0.00000 0.00000 -0.00006 -0.00006 -2.86061 D4 0.31183 -0.00000 0.00001 -0.00011 -0.00010 0.31173 D5 -0.79869 -0.00000 0.00001 -0.00006 -0.00005 -0.79874 D6 2.37370 -0.00000 0.00001 -0.00011 -0.00010 2.37360 D7 -2.20018 -0.00000 0.00004 -0.00018 -0.00014 -2.20032 D8 0.97566 -0.00000 0.00003 -0.00013 -0.00010 0.97556 D9 1.99228 -0.00000 0.00004 -0.00018 -0.00014 1.99213 D10 -1.11508 0.00000 0.00004 -0.00014 -0.00010 -1.11518 D11 -0.12207 0.00000 0.00004 -0.00018 -0.00014 -0.12221 D12 3.05376 0.00000 0.00003 -0.00013 -0.00010 3.05366 D13 -3.09962 -0.00000 -0.00013 -0.00018 -0.00031 -3.09993 D14 -0.97336 -0.00000 -0.00013 -0.00016 -0.00029 -0.97365 D15 1.13327 -0.00000 -0.00013 -0.00017 -0.00030 1.13297 D16 0.29667 -0.00000 0.00004 -0.00019 -0.00014 0.29653 D17 -2.85997 -0.00000 0.00004 -0.00017 -0.00013 -2.86011 D18 -2.87598 0.00000 0.00004 -0.00014 -0.00010 -2.87608 D19 0.25056 0.00000 0.00003 -0.00013 -0.00009 0.25047 D20 3.12343 -0.00000 -0.00000 0.00000 0.00000 3.12343 D21 -0.00285 0.00000 -0.00000 0.00000 0.00000 -0.00285 D22 -0.00295 -0.00000 0.00000 -0.00001 -0.00001 -0.00295 D23 -3.12923 0.00000 0.00000 -0.00001 -0.00001 -3.12923 D24 -3.13217 -0.00000 0.00000 -0.00000 -0.00000 -3.13217 D25 0.01428 -0.00000 0.00000 -0.00001 -0.00000 0.01428 D26 -0.00495 0.00000 -0.00000 0.00001 0.00001 -0.00494 D27 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 D28 0.00789 0.00000 0.00000 0.00000 0.00000 0.00790 D29 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13223 D30 3.13452 0.00000 -0.00000 0.00000 0.00000 3.13452 D31 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D32 -0.00496 -0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D33 3.13743 -0.00000 -0.00000 -0.00000 -0.00001 3.13742 D34 3.13516 -0.00000 -0.00000 0.00000 0.00000 3.13516 D35 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D36 -0.00290 -0.00000 -0.00000 0.00000 0.00000 -0.00290 D37 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D38 3.13790 0.00000 -0.00000 0.00001 0.00000 3.13790 D39 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00383 D40 0.00788 -0.00000 0.00000 -0.00001 -0.00000 0.00788 D41 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D42 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13357 D43 0.00308 0.00000 0.00000 -0.00000 0.00000 0.00308 D44 -3.11000 0.00000 -0.00000 0.00003 0.00002 -3.10997 D45 0.02535 0.00000 -0.00000 0.00004 0.00004 0.02539 D46 -0.00222 -0.00000 0.00000 -0.00002 -0.00002 -0.00224 D47 3.13313 -0.00000 0.00000 -0.00001 -0.00001 3.13312 D48 3.10892 -0.00000 0.00000 -0.00003 -0.00002 3.10890 D49 -0.02777 -0.00000 0.00000 -0.00003 -0.00002 -0.02780 D50 0.00109 0.00000 -0.00000 0.00002 0.00002 0.00111 D51 -3.13560 0.00000 -0.00000 0.00002 0.00002 -3.13558 D52 0.00062 0.00000 -0.00000 0.00000 0.00000 0.00062 D53 3.13848 0.00000 -0.00000 0.00001 0.00000 3.13848 D54 -3.13474 -0.00000 -0.00000 -0.00001 -0.00001 -3.13475 D55 0.00311 -0.00000 -0.00000 -0.00001 -0.00001 0.00311 D56 0.00213 0.00000 -0.00000 0.00001 0.00001 0.00214 D57 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D58 -3.13571 0.00000 -0.00000 0.00001 0.00001 -3.13571 D59 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D60 -0.00326 -0.00000 0.00000 -0.00001 -0.00001 -0.00326 D61 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D62 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D63 0.00104 0.00000 -0.00000 0.00001 0.00001 0.00104 D64 0.00164 -0.00000 0.00000 -0.00001 -0.00001 0.00163 D65 3.13833 -0.00000 -0.00000 -0.00001 -0.00001 3.13833 D66 3.14055 -0.00000 0.00000 -0.00001 -0.00001 3.14054 D67 -0.00594 -0.00000 0.00000 -0.00001 -0.00001 -0.00595 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.324184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 -DE/DX = 0.0 ! ! R2 R(1,15) 1.522 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4248 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2163 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3947 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0844 -DE/DX = 0.0 ! ! R22 R(17,18) 1.391 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3898 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0836 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.7859 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.2671 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4484 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.1025 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7001 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.4656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9785 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.0746 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.923 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3396 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.759 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.8959 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3973 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9389 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6582 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1557 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7059 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1384 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9164 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.023 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0605 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9729 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0967 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9305 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.6594 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7658 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5741 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.5038 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.361 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1066 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5425 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8239 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6327 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0242 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7943 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1811 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7651 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1365 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0984 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.161 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0539 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7849 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4003 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.776 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8231 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.4779 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 73.4571 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -104.7788 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -163.8973 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 17.8668 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -45.7613 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 136.0028 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -126.0609 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 55.9011 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 114.149 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -63.8891 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -6.9942 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 174.9677 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -177.595 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -55.7695 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 64.9315 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 16.9982 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -163.8645 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -164.7814 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 14.3559 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.9592 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.1634 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1689 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.2914 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.4602 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.8181 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2834 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9949 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.4522 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.4639 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.5945 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.3216 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2841 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7613 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.6316 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.323 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1661 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8256 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7884 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.2198 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4516 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8317 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5402 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1765 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.1898 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.4525 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.1274 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.515 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.1279 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.5913 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.0627 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.6566 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0354 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8215 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6076 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1784 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1221 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9699 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6631 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2449 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1867 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9675 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9053 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0595 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.0941 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8131 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.9403 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.3406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095997 0.041173 -0.104398 2 6 0 0.063306 0.145655 1.428613 3 6 0 1.351850 0.106551 2.184647 4 6 0 2.600038 0.323610 1.589314 5 6 0 3.759722 0.294152 2.355765 6 6 0 3.688516 0.038826 3.721520 7 6 0 2.450865 -0.182136 4.323949 8 6 0 1.292987 -0.143738 3.562214 9 1 0 0.327034 -0.311152 4.020241 10 1 0 2.392286 -0.383980 5.386536 11 1 0 4.593852 0.012546 4.315992 12 1 0 4.718724 0.472208 1.885146 13 1 0 2.682801 0.530825 0.531583 14 8 0 -1.001166 0.225913 2.011498 15 6 0 0.417270 -1.380715 -0.542151 16 6 0 1.474009 -1.630267 -1.417474 17 6 0 1.745274 -2.926577 -1.848012 18 6 0 0.959314 -3.985590 -1.405847 19 6 0 -0.100432 -3.743669 -0.533695 20 6 0 -0.369395 -2.449777 -0.103640 21 1 0 -1.196665 -2.267502 0.572143 22 1 0 -0.715978 -4.565018 -0.186754 23 1 0 1.169023 -4.994845 -1.739243 24 1 0 2.567410 -3.106239 -2.530352 25 1 0 2.086833 -0.808561 -1.771197 26 8 0 -1.172649 0.476357 -0.585093 27 1 0 -1.168948 0.375845 -1.545228 28 1 0 0.876685 0.708640 -0.480233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536916 0.000000 3 C 2.611737 1.494477 0.000000 4 C 3.036224 2.548039 1.399825 0.000000 5 C 4.420326 3.813811 2.421223 1.390389 0.000000 6 C 5.248224 4.290802 2.797601 2.410848 1.391239 7 C 5.020511 3.767075 2.422352 2.785006 2.411162 8 C 3.861479 2.479539 1.401356 2.412287 2.780656 9 H 4.146102 2.644761 2.143393 3.388050 3.862670 10 H 5.966914 4.622750 3.402238 3.868170 3.393422 11 H 6.306455 5.374060 3.880985 3.392172 2.148852 12 H 5.051107 4.689134 3.399889 2.144395 1.082992 13 H 2.708466 2.795492 2.164269 1.081010 2.131529 14 O 2.390588 1.216263 2.362395 3.627183 4.773806 15 C 1.522041 2.517739 3.243582 3.494616 4.730231 16 C 2.533140 3.639258 4.000842 3.758504 4.813025 17 C 3.816784 4.796238 5.061322 4.807239 5.665937 18 C 4.319017 5.089616 5.458145 5.498379 6.348875 19 C 3.814172 4.359393 4.931805 5.323764 6.289179 20 C 2.534053 3.044881 3.838457 4.401739 5.534206 21 H 2.731056 2.853839 3.838128 4.707808 5.857402 22 H 4.677935 5.040549 5.632318 6.168392 7.078688 23 H 5.402368 6.138621 6.438523 6.435298 7.173166 24 H 4.679673 5.702522 5.833594 5.360651 6.071113 25 H 2.731976 3.904353 4.126297 3.583047 4.587630 26 O 1.424750 2.385783 3.765808 4.357125 5.745444 27 H 1.946299 3.227254 4.509868 4.902381 6.286192 28 H 1.093726 2.149937 2.773062 2.720518 4.065291 6 7 8 9 10 6 C 0.000000 7 C 1.394104 0.000000 8 C 2.407751 1.386505 0.000000 9 H 3.392828 2.149312 1.082073 0.000000 10 H 2.152036 1.083173 2.143438 2.477364 0.000000 11 H 1.083384 2.151827 3.389442 4.289287 2.479958 12 H 2.149748 3.393982 3.863628 4.945628 4.290117 13 H 3.380713 3.865766 3.401667 4.292936 4.948923 14 O 4.995227 4.174979 2.793653 2.467307 4.824766 15 C 5.558330 5.408422 4.375248 4.686953 6.327993 16 C 5.839450 6.001273 5.199984 5.711774 6.977895 17 C 6.602234 6.791386 6.100762 6.579380 7.695590 18 C 7.066425 7.037156 6.289101 6.583594 7.820580 19 C 6.838878 6.541433 5.628285 5.718674 7.249157 20 C 6.106688 5.718357 4.638945 4.697353 6.483551 21 H 6.253217 5.632874 4.432749 4.247157 6.293377 22 H 7.474594 7.041661 6.135015 6.073059 7.629150 23 H 7.842552 7.846502 7.187075 7.471116 8.575148 24 H 7.087610 7.452879 6.893469 7.466061 8.373677 25 H 5.783891 6.138056 5.432996 6.073307 7.176817 26 O 6.509168 6.136950 4.864569 4.906966 7.007802 27 H 7.172668 6.918210 5.693598 5.803824 7.830011 28 H 5.099977 5.133389 4.152256 4.647188 6.157096 11 12 13 14 15 11 H 0.000000 12 H 2.477074 0.000000 13 H 4.271122 2.445517 0.000000 14 O 6.054787 5.726584 3.981800 0.000000 15 C 6.556414 5.275187 3.152700 3.333817 0.000000 16 C 6.730891 5.084868 3.151241 4.618414 1.394692 17 C 7.399175 5.859148 4.300588 5.690074 2.420445 18 C 7.869842 6.695952 5.207884 5.767017 2.797349 19 C 7.724307 6.844609 5.210806 4.800719 2.419016 20 C 7.087313 6.195339 4.313166 3.468755 1.397866 21 H 7.262583 6.649949 4.783570 2.885668 2.152401 22 H 8.332053 7.694310 6.167278 5.278888 3.398579 23 H 8.571423 7.458233 6.162889 6.784843 3.880734 24 H 7.791387 6.077011 4.755733 6.668311 3.399041 25 H 6.634247 4.683595 2.729822 4.991458 2.150664 26 O 7.582103 6.388299 4.014277 2.614271 2.445077 27 H 8.227743 6.814795 4.378713 3.563837 2.570555 28 H 6.107835 4.517984 2.077846 3.157225 2.140163 16 17 18 19 20 16 C 0.000000 17 C 1.392611 0.000000 18 C 2.410932 1.390954 0.000000 19 C 2.779640 2.408672 1.393642 0.000000 20 C 2.407467 2.782445 2.412454 1.389764 0.000000 21 H 3.390745 3.866075 3.393010 2.145617 1.083643 22 H 3.863092 3.391464 2.151401 1.083457 2.145057 23 H 3.393661 2.149798 1.083386 2.151814 3.394009 24 H 2.147677 1.083408 2.150288 3.392688 3.865837 25 H 1.084377 2.146754 3.390914 3.863987 3.392255 26 O 3.483607 4.657166 5.012771 4.354412 3.072340 27 H 3.320546 4.414788 4.855002 4.374394 3.271330 28 H 2.589537 3.979958 4.785330 4.558581 3.416158 21 22 23 24 25 21 H 0.000000 22 H 2.466893 0.000000 23 H 4.286885 2.479557 0.000000 24 H 4.949466 4.289652 2.479550 0.000000 25 H 4.289652 4.947441 4.285834 2.467103 0.000000 26 O 2.978009 5.077664 6.062140 5.532365 3.698929 27 H 3.386933 5.144196 5.860722 5.201514 3.471885 28 H 3.776731 5.516717 5.848103 4.649177 2.330868 26 27 28 26 O 0.000000 27 H 0.965389 0.000000 28 H 2.065119 2.330146 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 -0.676911 1.235141 -0.897038 2 6 0 0.573992 1.430786 -0.025790 3 6 0 1.632970 0.376277 -0.032184 4 6 0 1.732600 -0.607999 -1.022530 5 6 0 2.756491 -1.547691 -0.980008 6 6 0 3.686059 -1.522099 0.054784 7 6 0 3.594072 -0.548274 1.048126 8 6 0 2.578924 0.394966 1.001557 9 1 0 2.499968 1.156783 1.765942 10 1 0 4.314560 -0.527366 1.856658 11 1 0 4.480725 -2.257715 0.087909 12 1 0 2.828066 -2.298928 -1.756791 13 1 0 1.027569 -0.646156 -1.841101 14 8 0 0.677334 2.416081 0.679766 15 6 0 -1.593833 0.179234 -0.296270 16 6 0 -2.013530 -0.910577 -1.058722 17 6 0 -2.882401 -1.857250 -0.521843 18 6 0 -3.339779 -1.720378 0.784612 19 6 0 -2.927416 -0.632295 1.551598 20 6 0 -2.059243 0.311119 1.015228 21 1 0 -1.744523 1.156660 1.615473 22 1 0 -3.281204 -0.520796 2.569577 23 1 0 -4.015374 -2.456030 1.204270 24 1 0 -3.202951 -2.697552 -1.125924 25 1 0 -1.665945 -1.020084 -2.080028 26 8 0 -1.318403 2.502575 -1.006639 27 1 0 -2.125133 2.375672 -1.521479 28 1 0 -0.359166 0.900501 -1.888648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189079 0.3730028 0.3152362 ********************************************************************** 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 -- -19.14096 -19.12892 -10.27705 -10.24711 -10.19847 Alpha occ. eigenvalues -- -10.19611 -10.19445 -10.19094 -10.18956 -10.18737 Alpha occ. eigenvalues -- -10.18675 -10.18555 -10.18405 -10.18344 -10.18305 Alpha occ. eigenvalues -- -10.18260 -1.06886 -1.03664 -0.87802 -0.87237 Alpha occ. eigenvalues -- -0.79633 -0.77208 -0.76519 -0.76009 -0.71550 Alpha occ. eigenvalues -- -0.64456 -0.62335 -0.62183 -0.60763 -0.56723 Alpha occ. eigenvalues -- -0.54707 -0.52468 -0.51420 -0.48808 -0.48365 Alpha occ. eigenvalues -- -0.46964 -0.45845 -0.45046 -0.44772 -0.44277 Alpha occ. eigenvalues -- -0.43625 -0.43202 -0.40996 -0.39138 -0.37934 Alpha occ. eigenvalues -- -0.37597 -0.37253 -0.36167 -0.35863 -0.35173 Alpha occ. eigenvalues -- -0.30432 -0.28117 -0.27611 -0.27222 -0.26803 Alpha occ. eigenvalues -- -0.25845 Alpha virt. eigenvalues -- -0.07817 -0.03493 -0.02547 -0.02217 -0.00296 Alpha virt. eigenvalues -- 0.00998 0.01332 0.01484 0.02102 0.03140 Alpha virt. eigenvalues -- 0.03474 0.03970 0.04013 0.04605 0.05446 Alpha virt. eigenvalues -- 0.05693 0.06715 0.07143 0.07366 0.07611 Alpha virt. eigenvalues -- 0.08342 0.08755 0.09678 0.10358 0.10663 Alpha virt. eigenvalues -- 0.11019 0.11319 0.11816 0.12092 0.12698 Alpha virt. eigenvalues -- 0.12796 0.13252 0.14419 0.14627 0.14920 Alpha virt. eigenvalues -- 0.14982 0.15563 0.15669 0.15899 0.16363 Alpha virt. eigenvalues -- 0.16684 0.17086 0.17545 0.17865 0.18354 Alpha virt. eigenvalues -- 0.18870 0.18983 0.19316 0.19869 0.20023 Alpha virt. eigenvalues -- 0.20299 0.21057 0.21190 0.21387 0.21822 Alpha virt. eigenvalues -- 0.21876 0.22311 0.22620 0.22927 0.23111 Alpha virt. eigenvalues -- 0.23270 0.23666 0.23783 0.24683 0.24968 Alpha virt. eigenvalues -- 0.25264 0.25653 0.26124 0.26408 0.27189 Alpha virt. eigenvalues -- 0.27309 0.27643 0.28342 0.28574 0.28864 Alpha virt. eigenvalues -- 0.29445 0.29978 0.30459 0.30846 0.31645 Alpha virt. eigenvalues -- 0.32203 0.32391 0.33016 0.33748 0.34152 Alpha virt. eigenvalues -- 0.34335 0.34930 0.36127 0.36921 0.38612 Alpha virt. eigenvalues -- 0.39004 0.40226 0.41961 0.42950 0.44175 Alpha virt. eigenvalues -- 0.45726 0.46261 0.46877 0.48543 0.49028 Alpha virt. eigenvalues -- 0.49413 0.50306 0.50647 0.50915 0.51306 Alpha virt. eigenvalues -- 0.51656 0.52274 0.52794 0.53114 0.53735 Alpha virt. eigenvalues -- 0.54144 0.54902 0.55036 0.55485 0.56345 Alpha virt. eigenvalues -- 0.56852 0.58539 0.59215 0.59369 0.60466 Alpha virt. eigenvalues -- 0.60930 0.61829 0.62795 0.63333 0.63687 Alpha virt. eigenvalues -- 0.64000 0.64134 0.64443 0.65126 0.65448 Alpha virt. eigenvalues -- 0.65695 0.66367 0.66770 0.67644 0.68193 Alpha virt. eigenvalues -- 0.69009 0.69475 0.70571 0.70851 0.71234 Alpha virt. eigenvalues -- 0.71689 0.72996 0.73454 0.73867 0.75109 Alpha virt. eigenvalues -- 0.76097 0.76151 0.76698 0.77293 0.77740 Alpha virt. eigenvalues -- 0.78386 0.79324 0.79739 0.80346 0.80725 Alpha virt. eigenvalues -- 0.80825 0.81299 0.81748 0.82063 0.82659 Alpha virt. eigenvalues -- 0.82936 0.83747 0.84115 0.84399 0.85125 Alpha virt. eigenvalues -- 0.86274 0.86642 0.87886 0.89007 0.90667 Alpha virt. eigenvalues -- 0.91123 0.94928 0.97183 0.97446 0.99106 Alpha virt. eigenvalues -- 0.99625 1.01739 1.03388 1.04275 1.06401 Alpha virt. eigenvalues -- 1.06857 1.08559 1.09986 1.11307 1.12298 Alpha virt. eigenvalues -- 1.13098 1.14137 1.15281 1.16271 1.16986 Alpha virt. eigenvalues -- 1.17646 1.18558 1.19809 1.20341 1.21545 Alpha virt. eigenvalues -- 1.22485 1.23372 1.24110 1.24312 1.25312 Alpha virt. eigenvalues -- 1.26305 1.26519 1.27729 1.27894 1.31234 Alpha virt. eigenvalues -- 1.31578 1.31802 1.33016 1.33474 1.33822 Alpha virt. eigenvalues -- 1.34304 1.34678 1.35182 1.35830 1.37180 Alpha virt. eigenvalues -- 1.37448 1.39050 1.41477 1.41979 1.44554 Alpha virt. eigenvalues -- 1.44918 1.47463 1.48229 1.49501 1.50200 Alpha virt. eigenvalues -- 1.51673 1.53179 1.54384 1.55470 1.56517 Alpha virt. eigenvalues -- 1.56888 1.58043 1.59282 1.60131 1.61721 Alpha virt. eigenvalues -- 1.62044 1.64655 1.65402 1.65840 1.66481 Alpha virt. eigenvalues -- 1.68165 1.72159 1.72752 1.73845 1.74956 Alpha virt. eigenvalues -- 1.77966 1.78539 1.79176 1.79667 1.80817 Alpha virt. eigenvalues -- 1.84208 1.88645 1.91618 1.93907 1.94356 Alpha virt. eigenvalues -- 1.95034 1.95847 1.99354 2.00241 2.02867 Alpha virt. eigenvalues -- 2.06971 2.10407 2.13902 2.15949 2.17826 Alpha virt. eigenvalues -- 2.19322 2.20959 2.22729 2.23743 2.31380 Alpha virt. eigenvalues -- 2.33166 2.33456 2.34323 2.35450 2.37981 Alpha virt. eigenvalues -- 2.41087 2.42755 2.47744 2.56906 2.57821 Alpha virt. eigenvalues -- 2.60359 2.62074 2.64114 2.64513 2.65613 Alpha virt. eigenvalues -- 2.66525 2.66647 2.67065 2.67996 2.72899 Alpha virt. eigenvalues -- 2.73514 2.74321 2.74846 2.76005 2.76727 Alpha virt. eigenvalues -- 2.77863 2.78765 2.80590 2.83009 2.83530 Alpha virt. eigenvalues -- 2.84037 2.84278 2.85637 2.88414 2.89529 Alpha virt. eigenvalues -- 2.90652 2.91825 2.93164 2.95941 2.97040 Alpha virt. eigenvalues -- 2.97675 2.98889 3.02727 3.04161 3.06992 Alpha virt. eigenvalues -- 3.07725 3.10901 3.11080 3.11334 3.12127 Alpha virt. eigenvalues -- 3.13032 3.14805 3.15501 3.16319 3.18233 Alpha virt. eigenvalues -- 3.18736 3.22357 3.23843 3.25826 3.28184 Alpha virt. eigenvalues -- 3.28483 3.29393 3.29498 3.30112 3.30406 Alpha virt. eigenvalues -- 3.31387 3.32723 3.33880 3.34258 3.36010 Alpha virt. eigenvalues -- 3.36524 3.38205 3.41303 3.42428 3.43767 Alpha virt. eigenvalues -- 3.44301 3.45490 3.45799 3.48320 3.48811 Alpha virt. eigenvalues -- 3.50374 3.50738 3.52029 3.55019 3.55573 Alpha virt. eigenvalues -- 3.56526 3.56806 3.57733 3.58241 3.59289 Alpha virt. eigenvalues -- 3.59703 3.60845 3.61713 3.62182 3.62857 Alpha virt. eigenvalues -- 3.64856 3.66149 3.67238 3.68019 3.70094 Alpha virt. eigenvalues -- 3.70581 3.72219 3.74157 3.74734 3.75589 Alpha virt. eigenvalues -- 3.75806 3.76323 3.76543 3.77925 3.80260 Alpha virt. eigenvalues -- 3.82311 3.84287 3.85791 3.87166 3.88967 Alpha virt. eigenvalues -- 3.90434 3.91223 3.92178 3.92751 3.94075 Alpha virt. eigenvalues -- 3.94217 3.95074 3.96435 3.97380 4.00507 Alpha virt. eigenvalues -- 4.03334 4.08008 4.10466 4.10817 4.11861 Alpha virt. eigenvalues -- 4.15378 4.19585 4.29212 4.38154 4.53118 Alpha virt. eigenvalues -- 4.53203 4.56797 4.58625 4.64212 4.66346 Alpha virt. eigenvalues -- 4.81936 4.82676 4.87331 4.91962 5.12335 Alpha virt. eigenvalues -- 5.13625 5.28805 5.29382 5.36989 5.48501 Alpha virt. eigenvalues -- 5.87496 6.06305 6.82636 6.87005 6.89387 Alpha virt. eigenvalues -- 7.03302 7.04227 7.08973 7.20191 7.26355 Alpha virt. eigenvalues -- 7.27814 7.39360 23.66828 23.67752 23.89713 Alpha virt. eigenvalues -- 23.98686 23.99703 24.00449 24.04300 24.08871 Alpha virt. eigenvalues -- 24.09285 24.11278 24.12847 24.14136 24.18054 Alpha virt. eigenvalues -- 24.19436 50.00499 50.05102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.971525 -1.069422 -0.318592 0.474600 -0.384964 0.021720 2 C -1.069422 7.877611 -1.831002 0.195757 0.153016 0.032516 3 C -0.318592 -1.831002 8.862312 -0.434530 -0.062590 -0.643094 4 C 0.474600 0.195757 -0.434530 8.858258 -0.968502 0.353994 5 C -0.384964 0.153016 -0.062590 -0.968502 7.245343 0.061464 6 C 0.021720 0.032516 -0.643094 0.353994 0.061464 5.382399 7 C -0.253558 -0.454007 0.542018 -0.419718 0.696910 0.137568 8 C -0.436563 0.780988 -1.179003 -1.468575 -0.894637 0.371500 9 H 0.004311 0.012367 -0.118596 0.005927 -0.008113 0.029097 10 H 0.000556 0.002546 0.020457 -0.010532 0.023393 -0.081991 11 H 0.000210 0.000215 -0.005429 0.031410 -0.081357 0.456187 12 H 0.002030 -0.001126 0.036232 -0.067585 0.440038 -0.083969 13 H -0.021673 -0.008687 -0.070341 0.403755 -0.034059 0.018618 14 O 0.006466 0.453005 -0.031030 -0.020923 0.004724 -0.007733 15 C -2.405750 0.000655 0.276281 0.084078 0.099681 -0.028218 16 C 1.201518 -0.504749 -0.522599 0.342978 0.199618 0.033749 17 C -0.515832 -0.012174 -0.113865 -0.020907 0.088121 0.008016 18 C 0.103996 -0.005731 0.021133 -0.032118 -0.003611 -0.000501 19 C -1.236925 0.254010 0.038435 -0.137341 0.016268 -0.000588 20 C 0.524711 0.243615 0.709205 -0.599831 -0.187787 -0.035582 21 H -0.010211 0.018876 -0.011560 -0.002806 -0.000069 0.000003 22 H 0.000550 0.001216 -0.000486 0.000147 -0.000002 0.000004 23 H 0.001734 -0.000450 0.000037 -0.000012 -0.000020 -0.000001 24 H 0.002218 0.001315 0.000065 -0.000160 -0.000270 -0.000019 25 H -0.026280 0.005999 -0.009802 -0.002806 0.006509 0.000128 26 O 0.207854 -0.046385 0.004475 -0.019101 -0.009621 -0.000589 27 H 0.031577 0.004808 -0.010438 0.003448 0.000839 0.000058 28 H 0.177549 0.020961 -0.032008 -0.016030 0.040422 0.000333 7 8 9 10 11 12 1 C -0.253558 -0.436563 0.004311 0.000556 0.000210 0.002030 2 C -0.454007 0.780988 0.012367 0.002546 0.000215 -0.001126 3 C 0.542018 -1.179003 -0.118596 0.020457 -0.005429 0.036232 4 C -0.419718 -1.468575 0.005927 -0.010532 0.031410 -0.067585 5 C 0.696910 -0.894637 -0.008113 0.023393 -0.081357 0.440038 6 C 0.137568 0.371500 0.029097 -0.081991 0.456187 -0.083969 7 C 6.879026 -1.276493 -0.077763 0.437859 -0.080871 0.021360 8 C -1.276493 9.359567 0.491442 -0.048495 0.023193 -0.002657 9 H -0.077763 0.491442 0.534092 -0.005309 -0.000325 0.000088 10 H 0.437859 -0.048495 -0.005309 0.554591 -0.005023 -0.000338 11 H -0.080871 0.023193 -0.000325 -0.005023 0.553091 -0.004959 12 H 0.021360 -0.002657 0.000088 -0.000338 -0.004959 0.553717 13 H -0.005554 0.024001 -0.000324 0.000102 -0.000387 -0.005122 14 O 0.038375 -0.126886 0.007214 0.000163 0.000001 0.000025 15 C 0.011842 -0.089385 -0.000974 0.000119 -0.000158 -0.000568 16 C -0.041344 -0.180762 -0.000609 0.000110 0.000017 0.000609 17 C 0.011130 0.049904 0.000217 -0.000000 -0.000026 0.000203 18 C 0.000797 0.011890 0.000019 -0.000005 0.000007 0.000063 19 C 0.066326 0.155833 0.000066 -0.000015 -0.000014 -0.000038 20 C 0.041376 0.216451 0.001854 -0.000191 0.000054 -0.000194 21 H -0.000375 0.003862 0.000029 0.000000 -0.000000 0.000000 22 H 0.000015 -0.000070 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000029 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000148 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000130 -0.001215 -0.000000 0.000000 0.000000 -0.000004 26 O 0.006412 0.033376 0.000125 -0.000001 -0.000000 -0.000002 27 H -0.000836 -0.003152 0.000000 0.000000 -0.000000 0.000000 28 H 0.004270 0.026638 0.000056 -0.000000 -0.000000 -0.000017 13 14 15 16 17 18 1 C -0.021673 0.006466 -2.405750 1.201518 -0.515832 0.103996 2 C -0.008687 0.453005 0.000655 -0.504749 -0.012174 -0.005731 3 C -0.070341 -0.031030 0.276281 -0.522599 -0.113865 0.021133 4 C 0.403755 -0.020923 0.084078 0.342978 -0.020907 -0.032118 5 C -0.034059 0.004724 0.099681 0.199618 0.088121 -0.003611 6 C 0.018618 -0.007733 -0.028218 0.033749 0.008016 -0.000501 7 C -0.005554 0.038375 0.011842 -0.041344 0.011130 0.000797 8 C 0.024001 -0.126886 -0.089385 -0.180762 0.049904 0.011890 9 H -0.000324 0.007214 -0.000974 -0.000609 0.000217 0.000019 10 H 0.000102 0.000163 0.000119 0.000110 -0.000000 -0.000005 11 H -0.000387 0.000001 -0.000158 0.000017 -0.000026 0.000007 12 H -0.005122 0.000025 -0.000568 0.000609 0.000203 0.000063 13 H 0.564056 0.000827 0.011194 0.014920 0.006807 -0.000345 14 O 0.000827 8.166579 -0.019078 -0.007294 0.000865 0.000669 15 C 0.011194 -0.019078 10.449713 -1.141853 0.377274 -1.082675 16 C 0.014920 -0.007294 -1.141853 10.099881 -0.325028 0.291972 17 C 0.006807 0.000865 0.377274 -0.325028 6.571201 0.133315 18 C -0.000345 0.000669 -1.082675 0.291972 0.133315 5.623704 19 C 0.000367 0.035311 0.329454 -1.225926 0.823908 0.206327 20 C -0.011936 -0.037164 -2.100660 -2.376367 -1.225792 0.506055 21 H 0.000005 0.001235 -0.082919 0.017851 -0.010494 0.027733 22 H 0.000000 0.000008 0.037720 -0.009953 0.027770 -0.090126 23 H -0.000000 -0.000000 -0.010417 0.031452 -0.089021 0.462182 24 H 0.000013 -0.000003 0.015827 -0.042770 0.438820 -0.080613 25 H 0.001222 -0.000054 -0.065424 0.448870 -0.049178 0.019194 26 O 0.000231 -0.007211 0.045907 -0.051244 -0.007941 -0.002018 27 H 0.000053 -0.001242 0.056956 -0.030401 -0.007345 -0.002189 28 H 0.004946 0.001464 0.062269 0.037418 0.050623 -0.005167 19 20 21 22 23 24 1 C -1.236925 0.524711 -0.010211 0.000550 0.001734 0.002218 2 C 0.254010 0.243615 0.018876 0.001216 -0.000450 0.001315 3 C 0.038435 0.709205 -0.011560 -0.000486 0.000037 0.000065 4 C -0.137341 -0.599831 -0.002806 0.000147 -0.000012 -0.000160 5 C 0.016268 -0.187787 -0.000069 -0.000002 -0.000020 -0.000270 6 C -0.000588 -0.035582 0.000003 0.000004 -0.000001 -0.000019 7 C 0.066326 0.041376 -0.000375 0.000015 -0.000002 0.000020 8 C 0.155833 0.216451 0.003862 -0.000070 -0.000029 0.000148 9 H 0.000066 0.001854 0.000029 -0.000000 0.000000 -0.000000 10 H -0.000015 -0.000191 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000014 0.000054 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000038 -0.000194 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000367 -0.011936 0.000005 0.000000 -0.000000 0.000013 14 O 0.035311 -0.037164 0.001235 0.000008 -0.000000 -0.000003 15 C 0.329454 -2.100660 -0.082919 0.037720 -0.010417 0.015827 16 C -1.225926 -2.376367 0.017851 -0.009953 0.031452 -0.042770 17 C 0.823908 -1.225792 -0.010494 0.027770 -0.089021 0.438820 18 C 0.206327 0.506055 0.027733 -0.090126 0.462182 -0.080613 19 C 7.596575 -0.990570 -0.067483 0.457541 -0.088153 0.029150 20 C -0.990570 11.605920 0.461087 -0.082114 0.035584 -0.020494 21 H -0.067483 0.461087 0.538363 -0.005258 -0.000354 0.000082 22 H 0.457541 -0.082114 -0.005258 0.559511 -0.004968 -0.000357 23 H -0.088153 0.035584 -0.000354 -0.004968 0.559795 -0.005015 24 H 0.029150 -0.020494 0.000082 -0.000357 -0.005015 0.558623 25 H 0.001989 0.006520 -0.000313 0.000092 -0.000385 -0.005005 26 O 0.084978 -0.099838 0.000481 0.000097 -0.000009 0.000019 27 H 0.003584 -0.013054 0.000051 0.000004 -0.000001 0.000009 28 H 0.016234 -0.073564 -0.000115 0.000024 -0.000004 -0.000063 25 26 27 28 1 C -0.026280 0.207854 0.031577 0.177549 2 C 0.005999 -0.046385 0.004808 0.020961 3 C -0.009802 0.004475 -0.010438 -0.032008 4 C -0.002806 -0.019101 0.003448 -0.016030 5 C 0.006509 -0.009621 0.000839 0.040422 6 C 0.000128 -0.000589 0.000058 0.000333 7 C 0.000130 0.006412 -0.000836 0.004270 8 C -0.001215 0.033376 -0.003152 0.026638 9 H -0.000000 0.000125 0.000000 0.000056 10 H 0.000000 -0.000001 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000004 -0.000002 0.000000 -0.000017 13 H 0.001222 0.000231 0.000053 0.004946 14 O -0.000054 -0.007211 -0.001242 0.001464 15 C -0.065424 0.045907 0.056956 0.062269 16 C 0.448870 -0.051244 -0.030401 0.037418 17 C -0.049178 -0.007941 -0.007345 0.050623 18 C 0.019194 -0.002018 -0.002189 -0.005167 19 C 0.001989 0.084978 0.003584 0.016234 20 C 0.006520 -0.099838 -0.013054 -0.073564 21 H -0.000313 0.000481 0.000051 -0.000115 22 H 0.000092 0.000097 0.000004 0.000024 23 H -0.000385 -0.000009 -0.000001 -0.000004 24 H -0.005005 0.000019 0.000009 -0.000063 25 H 0.548586 0.000391 0.000476 0.007045 26 O 0.000391 8.038736 0.248813 -0.043067 27 H 0.000476 0.248813 0.442983 -0.005247 28 H 0.007045 -0.043067 -0.005247 0.602312 Mulliken charges: 1 1 C -0.053354 2 C -0.125745 3 C 0.884311 4 C -0.532879 5 C -0.440746 6 C -0.025068 7 C -0.284912 8 C 0.159128 9 H 0.125110 10 H 0.112004 11 H 0.114165 12 H 0.112212 13 H 0.107309 14 O -0.458312 15 C 1.169109 16 C -0.260064 17 C -0.210573 18 C -0.103958 19 C -0.369303 20 C -0.497291 21 H 0.122297 22 H 0.108635 23 H 0.108054 24 H 0.108459 25 H 0.113314 26 O -0.384866 27 H 0.280247 28 H 0.122716 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069363 2 C -0.125745 3 C 0.884311 4 C -0.425569 5 C -0.328535 6 C 0.089097 7 C -0.172908 8 C 0.284238 14 O -0.458312 15 C 1.169109 16 C -0.146750 17 C -0.102113 18 C 0.004096 19 C -0.260668 20 C -0.374994 26 O -0.104619 Electronic spatial extent (au): = 3695.7414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4012 Y= -5.7578 Z= -2.3800 Tot= 6.2432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8858 YY= -104.7729 ZZ= -83.4349 XY= -3.3544 XZ= 2.4249 YZ= -0.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4787 YY= -15.4083 ZZ= 5.9296 XY= -3.3544 XZ= 2.4249 YZ= -0.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9077 YYY= -43.8748 ZZZ= -7.1726 XYY= -8.3356 XXY= -29.0211 XXZ= 16.6451 XZZ= -11.6044 YZZ= 3.6120 YYZ= -15.6487 XYZ= 8.7528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3139.1112 YYYY= -1315.9926 ZZZZ= -577.7050 XXXY= -71.5987 XXXZ= 61.4451 YYYX= -9.4881 YYYZ= 0.5896 ZZZX= 12.2183 ZZZY= 3.7641 XXYY= -635.8866 XXZZ= -576.8658 YYZZ= -288.5296 XXYZ= -23.0068 YYXZ= -0.0613 ZZXY= -11.7485 N-N= 1.009078562525D+03 E-N=-3.628838934007D+03 KE= 6.885083481424D+02 B after Tr= -0.082872 -0.067942 0.085561 Rot= 0.999825 -0.010127 -0.005975 -0.014571 Ang= -2.15 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=1.53691578 B2=1.49447717 B3=1.39982467 B4=1.39038925 B5=1.39123933 B6=1.39410412 B7=1.40135648 B8=1.08207346 B9=1.08317296 B10=1.083384 B11=1.08299215 B12=1.0810098 B13=1.216263 B14=1.52204102 B15=1.3946917 B16=1.39261108 B17=1.3909539 B18=1.39364166 B19=1.39786587 B20=1.08364301 B21=1.08345683 B22=1.08338618 B23=1.08340822 B24=1.08437714 B25=1.42475009 B26=0.96538943 B27=1.09372586 A1=118.97851142 A2=123.33955116 A3=120.39731476 A4=120.15566112 A5=119.91644185 A6=118.89593099 A7=118.76583538 A8=119.93046934 A9=120.0605029 A10=119.70591631 A11=118.65815956 A12=120.07456802 A13=110.78587582 A14=120.50379371 A15=120.54245053 A16=120.02421812 A17=119.7650869 A18=119.10662122 A19=119.77602878 A20=119.78486421 A21=120.09839128 A22=120.18110564 A23=119.82393033 A24=107.2671122 A25=107.47786386 A26=108.44835752 D1=16.99821597 D2=178.95918977 D3=0.45217588 D4=-0.28411659 D5=-0.16885296 D6=179.99491322 D7=-179.54019389 D8=179.78840649 D9=-179.46388681 D10=179.59451114 D11=-178.23585408 D12=73.4570789 D13=-126.06087558 D14=-178.18984705 D15=0.03542675 D16=0.12211739 D17=-0.12740053 D18=-179.65655363 D19=179.94030296 D20=179.9052984 D21=-179.66308615 D22=179.51497279 D23=-163.89732999 D24=-177.59503611 D25=-45.7613288 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin K (PCM=ethanol)\\0,1\C,0.095996805 7,0.0411730239,-0.1043984996\C,0.0633059141,0.1456554283,1.4286131905\ C,1.3518501598,0.1065507306,2.184646639\C,2.6000380678,0.3236102933,1. 5893137996\C,3.759721889,0.2941523492,2.3557653236\C,3.6885160779,0.03 88263391,3.7215197786\C,2.450864574,-0.1821355233,4.3239489522\C,1.292 9871109,-0.1437380256,3.5622135747\H,0.3270336692,-0.311152486,4.02024 12172\H,2.3922858193,-0.3839804715,5.3865358006\H,4.5938518859,0.01254 61378,4.3159920802\H,4.7187241251,0.4722083638,1.8851457608\H,2.682800 9852,0.5308252096,0.5315829907\O,-1.0011657528,0.2259127822,2.01149782 91\C,0.4172702372,-1.3807148534,-0.5421508572\C,1.4740092386,-1.630267 0573,-1.4174744106\C,1.7452738698,-2.9265765624,-1.8480122025\C,0.9593 140333,-3.9855903492,-1.4058474393\C,-0.1004320132,-3.7436687848,-0.53 36952954\C,-0.3693954326,-2.4497771873,-0.1036399174\H,-1.1966650985,- 2.2675024794,0.5721433308\H,-0.7159777932,-4.5650175915,-0.186754055\H ,1.1690230419,-4.9948451218,-1.7392429227\H,2.5674098395,-3.1062394069 ,-2.5303516213\H,2.0868327125,-0.8085605759,-1.7711969517\O,-1.1726485 317,0.4763566592,-0.5850928165\H,-1.1689475989,0.375845007,-1.54522846 04\H,0.8766845485,0.7086396322,-0.4802325434\\Version=ES64L-G16RevC.01 \State=1-A\HF=-691.3701681\RMSD=6.555e-09\RMSF=2.459e-06\Dipole=2.2146 736,-0.6231172,-0.8603798\Quadrupole=-5.5682206,-1.8389476,7.4071682,7 .2658787,3.2760454,-1.2216949\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 17 hours 55 minutes 25.9 seconds. Elapsed time: 0 days 1 hours 30 minutes 2.4 seconds. File lengths (MBytes): RWF= 256 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:11:39 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-13362/632222/Gau-2439.chk" -------------------------------- C14H12O2 benzoin K (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0959968057,0.0411730239,-0.1043984996 C,0,0.0633059141,0.1456554283,1.4286131905 C,0,1.3518501598,0.1065507306,2.184646639 C,0,2.6000380678,0.3236102933,1.5893137996 C,0,3.759721889,0.2941523492,2.3557653236 C,0,3.6885160779,0.0388263391,3.7215197786 C,0,2.450864574,-0.1821355233,4.3239489522 C,0,1.2929871109,-0.1437380256,3.5622135747 H,0,0.3270336692,-0.311152486,4.0202412172 H,0,2.3922858193,-0.3839804715,5.3865358006 H,0,4.5938518859,0.0125461378,4.3159920802 H,0,4.7187241251,0.4722083638,1.8851457608 H,0,2.6828009852,0.5308252096,0.5315829907 O,0,-1.0011657528,0.2259127822,2.0114978291 C,0,0.4172702372,-1.3807148534,-0.5421508572 C,0,1.4740092386,-1.6302670573,-1.4174744106 C,0,1.7452738698,-2.9265765624,-1.8480122025 C,0,0.9593140333,-3.9855903492,-1.4058474393 C,0,-0.1004320132,-3.7436687848,-0.5336952954 C,0,-0.3693954326,-2.4497771873,-0.1036399174 H,0,-1.1966650985,-2.2675024794,0.5721433308 H,0,-0.7159777932,-4.5650175915,-0.186754055 H,0,1.1690230419,-4.9948451218,-1.7392429227 H,0,2.5674098395,-3.1062394069,-2.5303516213 H,0,2.0868327125,-0.8085605759,-1.7711969517 O,0,-1.1726485317,0.4763566592,-0.5850928165 H,0,-1.1689475989,0.375845007,-1.5452284604 H,0,0.8766845485,0.7086396322,-0.4802325434 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.522 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4248 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4945 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2163 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3904 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3865 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3947 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3979 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3926 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.391 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3936 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3898 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.7859 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.2671 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.4484 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.1025 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.7001 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.4656 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9785 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.0746 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.923 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.3396 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.759 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.8959 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3973 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.9389 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.6582 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1557 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7059 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1384 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9164 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.023 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0605 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9729 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0967 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9305 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.6594 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.7658 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5741 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.5038 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.361 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.1066 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5425 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.8239 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.6327 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.0242 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7943 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1811 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7651 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1365 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0984 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.161 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0539 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7849 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4003 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.776 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.8231 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 107.4779 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 73.4571 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -104.7788 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -163.8973 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 17.8668 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -45.7613 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 136.0028 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -126.0609 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 55.9011 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 114.149 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -63.8891 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -6.9942 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 174.9677 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -177.595 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -55.7695 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 64.9315 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 16.9982 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -163.8645 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -164.7814 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 14.3559 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.9592 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.1634 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.1689 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.2914 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.4602 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.8181 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2834 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9949 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.4522 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.4639 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.5945 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.3216 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2841 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7613 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.6316 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.323 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1661 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8256 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7884 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.2198 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.4516 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.8317 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.5402 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1765 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.1898 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.4525 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.1274 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.515 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.1279 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.5913 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.0627 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.6566 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0354 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.8215 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.6076 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.1784 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1221 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.9699 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.6631 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.2449 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1867 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9675 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9053 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.0595 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.0941 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.8131 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.9403 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.3406 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 0.095997 0.041173 -0.104398 2 6 0 0.063306 0.145655 1.428613 3 6 0 1.351850 0.106551 2.184647 4 6 0 2.600038 0.323610 1.589314 5 6 0 3.759722 0.294152 2.355765 6 6 0 3.688516 0.038826 3.721520 7 6 0 2.450865 -0.182136 4.323949 8 6 0 1.292987 -0.143738 3.562214 9 1 0 0.327034 -0.311152 4.020241 10 1 0 2.392286 -0.383980 5.386536 11 1 0 4.593852 0.012546 4.315992 12 1 0 4.718724 0.472208 1.885146 13 1 0 2.682801 0.530825 0.531583 14 8 0 -1.001166 0.225913 2.011498 15 6 0 0.417270 -1.380715 -0.542151 16 6 0 1.474009 -1.630267 -1.417474 17 6 0 1.745274 -2.926577 -1.848012 18 6 0 0.959314 -3.985590 -1.405847 19 6 0 -0.100432 -3.743669 -0.533695 20 6 0 -0.369395 -2.449777 -0.103640 21 1 0 -1.196665 -2.267502 0.572143 22 1 0 -0.715978 -4.565018 -0.186754 23 1 0 1.169023 -4.994845 -1.739243 24 1 0 2.567410 -3.106239 -2.530352 25 1 0 2.086833 -0.808561 -1.771197 26 8 0 -1.172649 0.476357 -0.585093 27 1 0 -1.168948 0.375845 -1.545228 28 1 0 0.876685 0.708640 -0.480233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536916 0.000000 3 C 2.611737 1.494477 0.000000 4 C 3.036224 2.548039 1.399825 0.000000 5 C 4.420326 3.813811 2.421223 1.390389 0.000000 6 C 5.248224 4.290802 2.797601 2.410848 1.391239 7 C 5.020511 3.767075 2.422352 2.785006 2.411162 8 C 3.861479 2.479539 1.401356 2.412287 2.780656 9 H 4.146102 2.644761 2.143393 3.388050 3.862670 10 H 5.966914 4.622750 3.402238 3.868170 3.393422 11 H 6.306455 5.374060 3.880985 3.392172 2.148852 12 H 5.051107 4.689134 3.399889 2.144395 1.082992 13 H 2.708466 2.795492 2.164269 1.081010 2.131529 14 O 2.390588 1.216263 2.362395 3.627183 4.773806 15 C 1.522041 2.517739 3.243582 3.494616 4.730231 16 C 2.533140 3.639258 4.000842 3.758504 4.813025 17 C 3.816784 4.796238 5.061322 4.807239 5.665937 18 C 4.319017 5.089616 5.458145 5.498379 6.348875 19 C 3.814172 4.359393 4.931805 5.323764 6.289179 20 C 2.534053 3.044881 3.838457 4.401739 5.534206 21 H 2.731056 2.853839 3.838128 4.707808 5.857402 22 H 4.677935 5.040549 5.632318 6.168392 7.078688 23 H 5.402368 6.138621 6.438523 6.435298 7.173166 24 H 4.679673 5.702522 5.833594 5.360651 6.071113 25 H 2.731976 3.904353 4.126297 3.583047 4.587630 26 O 1.424750 2.385783 3.765808 4.357125 5.745444 27 H 1.946299 3.227254 4.509868 4.902381 6.286192 28 H 1.093726 2.149937 2.773062 2.720518 4.065291 6 7 8 9 10 6 C 0.000000 7 C 1.394104 0.000000 8 C 2.407751 1.386505 0.000000 9 H 3.392828 2.149312 1.082073 0.000000 10 H 2.152036 1.083173 2.143438 2.477364 0.000000 11 H 1.083384 2.151827 3.389442 4.289287 2.479958 12 H 2.149748 3.393982 3.863628 4.945628 4.290117 13 H 3.380713 3.865766 3.401667 4.292936 4.948923 14 O 4.995227 4.174979 2.793653 2.467307 4.824766 15 C 5.558330 5.408422 4.375248 4.686953 6.327993 16 C 5.839450 6.001273 5.199984 5.711774 6.977895 17 C 6.602234 6.791386 6.100762 6.579380 7.695590 18 C 7.066425 7.037156 6.289101 6.583594 7.820580 19 C 6.838878 6.541433 5.628285 5.718674 7.249157 20 C 6.106688 5.718357 4.638945 4.697353 6.483551 21 H 6.253217 5.632874 4.432749 4.247157 6.293377 22 H 7.474594 7.041661 6.135015 6.073059 7.629150 23 H 7.842552 7.846502 7.187075 7.471116 8.575148 24 H 7.087610 7.452879 6.893469 7.466061 8.373677 25 H 5.783891 6.138056 5.432996 6.073307 7.176817 26 O 6.509168 6.136950 4.864569 4.906966 7.007802 27 H 7.172668 6.918210 5.693598 5.803824 7.830011 28 H 5.099977 5.133389 4.152256 4.647188 6.157096 11 12 13 14 15 11 H 0.000000 12 H 2.477074 0.000000 13 H 4.271122 2.445517 0.000000 14 O 6.054787 5.726584 3.981800 0.000000 15 C 6.556414 5.275187 3.152700 3.333817 0.000000 16 C 6.730891 5.084868 3.151241 4.618414 1.394692 17 C 7.399175 5.859148 4.300588 5.690074 2.420445 18 C 7.869842 6.695952 5.207884 5.767017 2.797349 19 C 7.724307 6.844609 5.210806 4.800719 2.419016 20 C 7.087313 6.195339 4.313166 3.468755 1.397866 21 H 7.262583 6.649949 4.783570 2.885668 2.152401 22 H 8.332053 7.694310 6.167278 5.278888 3.398579 23 H 8.571423 7.458233 6.162889 6.784843 3.880734 24 H 7.791387 6.077011 4.755733 6.668311 3.399041 25 H 6.634247 4.683595 2.729822 4.991458 2.150664 26 O 7.582103 6.388299 4.014277 2.614271 2.445077 27 H 8.227743 6.814795 4.378713 3.563837 2.570555 28 H 6.107835 4.517984 2.077846 3.157225 2.140163 16 17 18 19 20 16 C 0.000000 17 C 1.392611 0.000000 18 C 2.410932 1.390954 0.000000 19 C 2.779640 2.408672 1.393642 0.000000 20 C 2.407467 2.782445 2.412454 1.389764 0.000000 21 H 3.390745 3.866075 3.393010 2.145617 1.083643 22 H 3.863092 3.391464 2.151401 1.083457 2.145057 23 H 3.393661 2.149798 1.083386 2.151814 3.394009 24 H 2.147677 1.083408 2.150288 3.392688 3.865837 25 H 1.084377 2.146754 3.390914 3.863987 3.392255 26 O 3.483607 4.657166 5.012771 4.354412 3.072340 27 H 3.320546 4.414788 4.855002 4.374394 3.271330 28 H 2.589537 3.979958 4.785330 4.558581 3.416158 21 22 23 24 25 21 H 0.000000 22 H 2.466893 0.000000 23 H 4.286885 2.479557 0.000000 24 H 4.949466 4.289652 2.479550 0.000000 25 H 4.289652 4.947441 4.285834 2.467103 0.000000 26 O 2.978009 5.077664 6.062140 5.532365 3.698929 27 H 3.386933 5.144196 5.860722 5.201514 3.471885 28 H 3.776731 5.516717 5.848103 4.649177 2.330868 26 27 28 26 O 0.000000 27 H 0.965389 0.000000 28 H 2.065119 2.330146 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 -0.676911 1.235141 -0.897038 2 6 0 0.573992 1.430786 -0.025790 3 6 0 1.632970 0.376277 -0.032184 4 6 0 1.732600 -0.607999 -1.022530 5 6 0 2.756491 -1.547691 -0.980008 6 6 0 3.686059 -1.522099 0.054784 7 6 0 3.594072 -0.548274 1.048126 8 6 0 2.578924 0.394966 1.001557 9 1 0 2.499968 1.156783 1.765942 10 1 0 4.314560 -0.527366 1.856658 11 1 0 4.480725 -2.257715 0.087909 12 1 0 2.828066 -2.298928 -1.756791 13 1 0 1.027569 -0.646156 -1.841101 14 8 0 0.677334 2.416081 0.679766 15 6 0 -1.593833 0.179234 -0.296270 16 6 0 -2.013530 -0.910577 -1.058722 17 6 0 -2.882401 -1.857250 -0.521843 18 6 0 -3.339779 -1.720378 0.784612 19 6 0 -2.927416 -0.632295 1.551598 20 6 0 -2.059243 0.311119 1.015228 21 1 0 -1.744523 1.156660 1.615473 22 1 0 -3.281204 -0.520796 2.569577 23 1 0 -4.015374 -2.456030 1.204270 24 1 0 -3.202951 -2.697552 -1.125924 25 1 0 -1.665945 -1.020084 -2.080028 26 8 0 -1.318403 2.502575 -1.006639 27 1 0 -2.125133 2.375672 -1.521479 28 1 0 -0.359166 0.900501 -1.888648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189079 0.3730028 0.3152362 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 1009.0785625253 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= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632222/Gau-2439.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= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2044 461. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2035 1393. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168129 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0042 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 0.15188906D+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= 2.10D+02 6.52D+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= 4.59D+01 7.92D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 4.85D-01 6.51D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.11D-03 2.88D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 5.39D-06 1.44D-04. 79 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 8.12D-09 5.42D-06. 33 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.08D-11 1.90D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.50D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 87 vectors. Isotropic polarizability for W= 0.000000 228.64 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 -- -19.14096 -19.12892 -10.27705 -10.24711 -10.19847 Alpha occ. eigenvalues -- -10.19611 -10.19445 -10.19094 -10.18956 -10.18737 Alpha occ. eigenvalues -- -10.18675 -10.18555 -10.18405 -10.18344 -10.18305 Alpha occ. eigenvalues -- -10.18260 -1.06886 -1.03664 -0.87802 -0.87237 Alpha occ. eigenvalues -- -0.79633 -0.77208 -0.76519 -0.76009 -0.71550 Alpha occ. eigenvalues -- -0.64456 -0.62335 -0.62183 -0.60763 -0.56723 Alpha occ. eigenvalues -- -0.54707 -0.52468 -0.51420 -0.48808 -0.48365 Alpha occ. eigenvalues -- -0.46964 -0.45845 -0.45046 -0.44772 -0.44277 Alpha occ. eigenvalues -- -0.43625 -0.43202 -0.40996 -0.39138 -0.37934 Alpha occ. eigenvalues -- -0.37597 -0.37253 -0.36167 -0.35863 -0.35173 Alpha occ. eigenvalues -- -0.30432 -0.28117 -0.27611 -0.27222 -0.26803 Alpha occ. eigenvalues -- -0.25845 Alpha virt. eigenvalues -- -0.07817 -0.03493 -0.02547 -0.02217 -0.00296 Alpha virt. eigenvalues -- 0.00998 0.01332 0.01484 0.02102 0.03140 Alpha virt. eigenvalues -- 0.03474 0.03970 0.04013 0.04605 0.05446 Alpha virt. eigenvalues -- 0.05693 0.06715 0.07143 0.07366 0.07611 Alpha virt. eigenvalues -- 0.08342 0.08755 0.09678 0.10358 0.10663 Alpha virt. eigenvalues -- 0.11019 0.11319 0.11816 0.12092 0.12698 Alpha virt. eigenvalues -- 0.12796 0.13252 0.14419 0.14627 0.14920 Alpha virt. eigenvalues -- 0.14982 0.15563 0.15669 0.15899 0.16363 Alpha virt. eigenvalues -- 0.16684 0.17086 0.17545 0.17865 0.18354 Alpha virt. eigenvalues -- 0.18870 0.18983 0.19316 0.19869 0.20023 Alpha virt. eigenvalues -- 0.20299 0.21057 0.21190 0.21387 0.21822 Alpha virt. eigenvalues -- 0.21876 0.22311 0.22620 0.22927 0.23111 Alpha virt. eigenvalues -- 0.23270 0.23666 0.23783 0.24683 0.24968 Alpha virt. eigenvalues -- 0.25264 0.25653 0.26124 0.26408 0.27189 Alpha virt. eigenvalues -- 0.27309 0.27643 0.28342 0.28574 0.28864 Alpha virt. eigenvalues -- 0.29445 0.29978 0.30459 0.30846 0.31645 Alpha virt. eigenvalues -- 0.32203 0.32391 0.33016 0.33748 0.34152 Alpha virt. eigenvalues -- 0.34335 0.34930 0.36127 0.36921 0.38612 Alpha virt. eigenvalues -- 0.39004 0.40226 0.41961 0.42950 0.44175 Alpha virt. eigenvalues -- 0.45726 0.46261 0.46877 0.48543 0.49028 Alpha virt. eigenvalues -- 0.49413 0.50306 0.50647 0.50915 0.51306 Alpha virt. eigenvalues -- 0.51656 0.52274 0.52794 0.53114 0.53735 Alpha virt. eigenvalues -- 0.54144 0.54901 0.55036 0.55485 0.56345 Alpha virt. eigenvalues -- 0.56852 0.58539 0.59215 0.59369 0.60466 Alpha virt. eigenvalues -- 0.60930 0.61829 0.62795 0.63333 0.63687 Alpha virt. eigenvalues -- 0.64000 0.64134 0.64443 0.65126 0.65448 Alpha virt. eigenvalues -- 0.65695 0.66367 0.66770 0.67644 0.68193 Alpha virt. eigenvalues -- 0.69009 0.69475 0.70571 0.70851 0.71234 Alpha virt. eigenvalues -- 0.71689 0.72996 0.73454 0.73867 0.75109 Alpha virt. eigenvalues -- 0.76097 0.76151 0.76698 0.77293 0.77740 Alpha virt. eigenvalues -- 0.78386 0.79324 0.79739 0.80346 0.80725 Alpha virt. eigenvalues -- 0.80825 0.81299 0.81748 0.82063 0.82659 Alpha virt. eigenvalues -- 0.82936 0.83747 0.84115 0.84399 0.85125 Alpha virt. eigenvalues -- 0.86274 0.86642 0.87886 0.89007 0.90667 Alpha virt. eigenvalues -- 0.91123 0.94928 0.97183 0.97446 0.99106 Alpha virt. eigenvalues -- 0.99625 1.01739 1.03388 1.04275 1.06401 Alpha virt. eigenvalues -- 1.06857 1.08559 1.09986 1.11307 1.12298 Alpha virt. eigenvalues -- 1.13098 1.14137 1.15281 1.16271 1.16986 Alpha virt. eigenvalues -- 1.17646 1.18558 1.19809 1.20341 1.21545 Alpha virt. eigenvalues -- 1.22485 1.23372 1.24110 1.24312 1.25312 Alpha virt. eigenvalues -- 1.26305 1.26519 1.27729 1.27894 1.31234 Alpha virt. eigenvalues -- 1.31578 1.31802 1.33016 1.33474 1.33822 Alpha virt. eigenvalues -- 1.34304 1.34678 1.35182 1.35830 1.37180 Alpha virt. eigenvalues -- 1.37448 1.39050 1.41477 1.41979 1.44554 Alpha virt. eigenvalues -- 1.44918 1.47463 1.48229 1.49501 1.50200 Alpha virt. eigenvalues -- 1.51673 1.53179 1.54384 1.55470 1.56517 Alpha virt. eigenvalues -- 1.56888 1.58043 1.59282 1.60131 1.61721 Alpha virt. eigenvalues -- 1.62044 1.64655 1.65402 1.65840 1.66481 Alpha virt. eigenvalues -- 1.68165 1.72159 1.72752 1.73845 1.74956 Alpha virt. eigenvalues -- 1.77966 1.78539 1.79176 1.79667 1.80817 Alpha virt. eigenvalues -- 1.84208 1.88645 1.91618 1.93907 1.94356 Alpha virt. eigenvalues -- 1.95034 1.95847 1.99354 2.00241 2.02867 Alpha virt. eigenvalues -- 2.06971 2.10407 2.13902 2.15949 2.17826 Alpha virt. eigenvalues -- 2.19322 2.20959 2.22729 2.23743 2.31380 Alpha virt. eigenvalues -- 2.33166 2.33456 2.34323 2.35450 2.37981 Alpha virt. eigenvalues -- 2.41087 2.42755 2.47744 2.56906 2.57821 Alpha virt. eigenvalues -- 2.60359 2.62074 2.64114 2.64513 2.65613 Alpha virt. eigenvalues -- 2.66525 2.66647 2.67065 2.67996 2.72899 Alpha virt. eigenvalues -- 2.73514 2.74321 2.74846 2.76005 2.76727 Alpha virt. eigenvalues -- 2.77863 2.78765 2.80590 2.83009 2.83530 Alpha virt. eigenvalues -- 2.84037 2.84278 2.85637 2.88414 2.89529 Alpha virt. eigenvalues -- 2.90652 2.91825 2.93164 2.95941 2.97040 Alpha virt. eigenvalues -- 2.97675 2.98889 3.02727 3.04161 3.06992 Alpha virt. eigenvalues -- 3.07725 3.10901 3.11080 3.11334 3.12127 Alpha virt. eigenvalues -- 3.13032 3.14805 3.15501 3.16319 3.18233 Alpha virt. eigenvalues -- 3.18736 3.22357 3.23843 3.25826 3.28184 Alpha virt. eigenvalues -- 3.28483 3.29393 3.29498 3.30112 3.30406 Alpha virt. eigenvalues -- 3.31387 3.32723 3.33880 3.34258 3.36010 Alpha virt. eigenvalues -- 3.36524 3.38205 3.41303 3.42428 3.43767 Alpha virt. eigenvalues -- 3.44301 3.45490 3.45799 3.48320 3.48811 Alpha virt. eigenvalues -- 3.50374 3.50738 3.52029 3.55019 3.55573 Alpha virt. eigenvalues -- 3.56526 3.56806 3.57733 3.58241 3.59289 Alpha virt. eigenvalues -- 3.59703 3.60845 3.61713 3.62182 3.62857 Alpha virt. eigenvalues -- 3.64856 3.66149 3.67238 3.68019 3.70094 Alpha virt. eigenvalues -- 3.70581 3.72219 3.74157 3.74734 3.75589 Alpha virt. eigenvalues -- 3.75806 3.76323 3.76543 3.77925 3.80260 Alpha virt. eigenvalues -- 3.82311 3.84287 3.85791 3.87166 3.88967 Alpha virt. eigenvalues -- 3.90434 3.91223 3.92178 3.92751 3.94075 Alpha virt. eigenvalues -- 3.94217 3.95074 3.96435 3.97381 4.00507 Alpha virt. eigenvalues -- 4.03334 4.08008 4.10466 4.10817 4.11861 Alpha virt. eigenvalues -- 4.15378 4.19585 4.29212 4.38154 4.53118 Alpha virt. eigenvalues -- 4.53203 4.56797 4.58625 4.64212 4.66346 Alpha virt. eigenvalues -- 4.81936 4.82676 4.87331 4.91962 5.12335 Alpha virt. eigenvalues -- 5.13625 5.28805 5.29382 5.36989 5.48501 Alpha virt. eigenvalues -- 5.87496 6.06305 6.82636 6.87005 6.89387 Alpha virt. eigenvalues -- 7.03302 7.04227 7.08973 7.20191 7.26355 Alpha virt. eigenvalues -- 7.27814 7.39360 23.66828 23.67752 23.89713 Alpha virt. eigenvalues -- 23.98686 23.99703 24.00449 24.04300 24.08871 Alpha virt. eigenvalues -- 24.09285 24.11278 24.12847 24.14136 24.18054 Alpha virt. eigenvalues -- 24.19436 50.00499 50.05102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.971526 -1.069423 -0.318591 0.474600 -0.384964 0.021720 2 C -1.069423 7.877611 -1.831002 0.195757 0.153016 0.032516 3 C -0.318591 -1.831002 8.862312 -0.434530 -0.062590 -0.643094 4 C 0.474600 0.195757 -0.434530 8.858257 -0.968502 0.353994 5 C -0.384964 0.153016 -0.062590 -0.968502 7.245344 0.061464 6 C 0.021720 0.032516 -0.643094 0.353994 0.061464 5.382399 7 C -0.253558 -0.454007 0.542018 -0.419718 0.696910 0.137568 8 C -0.436563 0.780988 -1.179003 -1.468575 -0.894637 0.371500 9 H 0.004311 0.012367 -0.118596 0.005927 -0.008113 0.029097 10 H 0.000556 0.002546 0.020457 -0.010532 0.023393 -0.081991 11 H 0.000210 0.000215 -0.005429 0.031410 -0.081357 0.456187 12 H 0.002030 -0.001126 0.036232 -0.067585 0.440038 -0.083969 13 H -0.021673 -0.008687 -0.070341 0.403755 -0.034059 0.018618 14 O 0.006466 0.453005 -0.031030 -0.020923 0.004724 -0.007733 15 C -2.405751 0.000655 0.276281 0.084078 0.099681 -0.028218 16 C 1.201518 -0.504749 -0.522599 0.342978 0.199618 0.033749 17 C -0.515832 -0.012174 -0.113865 -0.020907 0.088122 0.008016 18 C 0.103996 -0.005731 0.021133 -0.032118 -0.003611 -0.000501 19 C -1.236925 0.254011 0.038435 -0.137341 0.016268 -0.000588 20 C 0.524711 0.243615 0.709205 -0.599830 -0.187787 -0.035582 21 H -0.010211 0.018876 -0.011560 -0.002806 -0.000069 0.000003 22 H 0.000550 0.001216 -0.000486 0.000147 -0.000002 0.000004 23 H 0.001734 -0.000450 0.000037 -0.000012 -0.000020 -0.000001 24 H 0.002218 0.001315 0.000065 -0.000160 -0.000270 -0.000019 25 H -0.026280 0.005999 -0.009802 -0.002806 0.006509 0.000128 26 O 0.207854 -0.046385 0.004475 -0.019101 -0.009621 -0.000589 27 H 0.031577 0.004808 -0.010438 0.003448 0.000839 0.000058 28 H 0.177549 0.020961 -0.032008 -0.016030 0.040422 0.000333 7 8 9 10 11 12 1 C -0.253558 -0.436563 0.004311 0.000556 0.000210 0.002030 2 C -0.454007 0.780988 0.012367 0.002546 0.000215 -0.001126 3 C 0.542018 -1.179003 -0.118596 0.020457 -0.005429 0.036232 4 C -0.419718 -1.468575 0.005927 -0.010532 0.031410 -0.067585 5 C 0.696910 -0.894637 -0.008113 0.023393 -0.081357 0.440038 6 C 0.137568 0.371500 0.029097 -0.081991 0.456187 -0.083969 7 C 6.879026 -1.276493 -0.077763 0.437859 -0.080871 0.021360 8 C -1.276493 9.359566 0.491442 -0.048495 0.023193 -0.002657 9 H -0.077763 0.491442 0.534093 -0.005309 -0.000325 0.000088 10 H 0.437859 -0.048495 -0.005309 0.554591 -0.005023 -0.000338 11 H -0.080871 0.023193 -0.000325 -0.005023 0.553091 -0.004959 12 H 0.021360 -0.002657 0.000088 -0.000338 -0.004959 0.553717 13 H -0.005554 0.024001 -0.000324 0.000102 -0.000387 -0.005122 14 O 0.038375 -0.126886 0.007214 0.000163 0.000001 0.000025 15 C 0.011842 -0.089385 -0.000974 0.000119 -0.000158 -0.000568 16 C -0.041344 -0.180762 -0.000609 0.000110 0.000017 0.000609 17 C 0.011130 0.049904 0.000217 -0.000000 -0.000026 0.000203 18 C 0.000797 0.011890 0.000019 -0.000005 0.000007 0.000063 19 C 0.066326 0.155833 0.000066 -0.000015 -0.000014 -0.000038 20 C 0.041376 0.216451 0.001854 -0.000191 0.000054 -0.000194 21 H -0.000375 0.003862 0.000029 0.000000 -0.000000 0.000000 22 H 0.000015 -0.000070 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000029 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000148 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000130 -0.001215 -0.000000 0.000000 0.000000 -0.000004 26 O 0.006412 0.033376 0.000125 -0.000001 -0.000000 -0.000002 27 H -0.000836 -0.003152 0.000000 0.000000 -0.000000 0.000000 28 H 0.004270 0.026638 0.000056 -0.000000 -0.000000 -0.000017 13 14 15 16 17 18 1 C -0.021673 0.006466 -2.405751 1.201518 -0.515832 0.103996 2 C -0.008687 0.453005 0.000655 -0.504749 -0.012174 -0.005731 3 C -0.070341 -0.031030 0.276281 -0.522599 -0.113865 0.021133 4 C 0.403755 -0.020923 0.084078 0.342978 -0.020907 -0.032118 5 C -0.034059 0.004724 0.099681 0.199618 0.088122 -0.003611 6 C 0.018618 -0.007733 -0.028218 0.033749 0.008016 -0.000501 7 C -0.005554 0.038375 0.011842 -0.041344 0.011130 0.000797 8 C 0.024001 -0.126886 -0.089385 -0.180762 0.049904 0.011890 9 H -0.000324 0.007214 -0.000974 -0.000609 0.000217 0.000019 10 H 0.000102 0.000163 0.000119 0.000110 -0.000000 -0.000005 11 H -0.000387 0.000001 -0.000158 0.000017 -0.000026 0.000007 12 H -0.005122 0.000025 -0.000568 0.000609 0.000203 0.000063 13 H 0.564056 0.000827 0.011194 0.014920 0.006807 -0.000345 14 O 0.000827 8.166579 -0.019078 -0.007294 0.000865 0.000669 15 C 0.011194 -0.019078 10.449714 -1.141854 0.377274 -1.082675 16 C 0.014920 -0.007294 -1.141854 10.099882 -0.325028 0.291972 17 C 0.006807 0.000865 0.377274 -0.325028 6.571202 0.133315 18 C -0.000345 0.000669 -1.082675 0.291972 0.133315 5.623704 19 C 0.000367 0.035311 0.329455 -1.225927 0.823908 0.206327 20 C -0.011936 -0.037164 -2.100661 -2.376367 -1.225793 0.506055 21 H 0.000005 0.001235 -0.082919 0.017851 -0.010494 0.027733 22 H 0.000000 0.000008 0.037720 -0.009953 0.027770 -0.090126 23 H -0.000000 -0.000000 -0.010417 0.031452 -0.089021 0.462182 24 H 0.000013 -0.000003 0.015827 -0.042770 0.438820 -0.080613 25 H 0.001222 -0.000054 -0.065424 0.448870 -0.049178 0.019194 26 O 0.000231 -0.007211 0.045907 -0.051244 -0.007941 -0.002018 27 H 0.000053 -0.001242 0.056956 -0.030401 -0.007345 -0.002189 28 H 0.004946 0.001464 0.062269 0.037418 0.050623 -0.005167 19 20 21 22 23 24 1 C -1.236925 0.524711 -0.010211 0.000550 0.001734 0.002218 2 C 0.254011 0.243615 0.018876 0.001216 -0.000450 0.001315 3 C 0.038435 0.709205 -0.011560 -0.000486 0.000037 0.000065 4 C -0.137341 -0.599830 -0.002806 0.000147 -0.000012 -0.000160 5 C 0.016268 -0.187787 -0.000069 -0.000002 -0.000020 -0.000270 6 C -0.000588 -0.035582 0.000003 0.000004 -0.000001 -0.000019 7 C 0.066326 0.041376 -0.000375 0.000015 -0.000002 0.000020 8 C 0.155833 0.216451 0.003862 -0.000070 -0.000029 0.000148 9 H 0.000066 0.001854 0.000029 -0.000000 0.000000 -0.000000 10 H -0.000015 -0.000191 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000014 0.000054 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000038 -0.000194 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000367 -0.011936 0.000005 0.000000 -0.000000 0.000013 14 O 0.035311 -0.037164 0.001235 0.000008 -0.000000 -0.000003 15 C 0.329455 -2.100661 -0.082919 0.037720 -0.010417 0.015827 16 C -1.225927 -2.376367 0.017851 -0.009953 0.031452 -0.042770 17 C 0.823908 -1.225793 -0.010494 0.027770 -0.089021 0.438820 18 C 0.206327 0.506055 0.027733 -0.090126 0.462182 -0.080613 19 C 7.596575 -0.990571 -0.067483 0.457541 -0.088153 0.029150 20 C -0.990571 11.605922 0.461087 -0.082114 0.035584 -0.020494 21 H -0.067483 0.461087 0.538363 -0.005258 -0.000354 0.000082 22 H 0.457541 -0.082114 -0.005258 0.559511 -0.004968 -0.000357 23 H -0.088153 0.035584 -0.000354 -0.004968 0.559795 -0.005015 24 H 0.029150 -0.020494 0.000082 -0.000357 -0.005015 0.558623 25 H 0.001989 0.006520 -0.000313 0.000092 -0.000385 -0.005005 26 O 0.084978 -0.099838 0.000481 0.000097 -0.000009 0.000019 27 H 0.003584 -0.013054 0.000051 0.000004 -0.000001 0.000009 28 H 0.016234 -0.073564 -0.000115 0.000024 -0.000004 -0.000063 25 26 27 28 1 C -0.026280 0.207854 0.031577 0.177549 2 C 0.005999 -0.046385 0.004808 0.020961 3 C -0.009802 0.004475 -0.010438 -0.032008 4 C -0.002806 -0.019101 0.003448 -0.016030 5 C 0.006509 -0.009621 0.000839 0.040422 6 C 0.000128 -0.000589 0.000058 0.000333 7 C 0.000130 0.006412 -0.000836 0.004270 8 C -0.001215 0.033376 -0.003152 0.026638 9 H -0.000000 0.000125 0.000000 0.000056 10 H 0.000000 -0.000001 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000004 -0.000002 0.000000 -0.000017 13 H 0.001222 0.000231 0.000053 0.004946 14 O -0.000054 -0.007211 -0.001242 0.001464 15 C -0.065424 0.045907 0.056956 0.062269 16 C 0.448870 -0.051244 -0.030401 0.037418 17 C -0.049178 -0.007941 -0.007345 0.050623 18 C 0.019194 -0.002018 -0.002189 -0.005167 19 C 0.001989 0.084978 0.003584 0.016234 20 C 0.006520 -0.099838 -0.013054 -0.073564 21 H -0.000313 0.000481 0.000051 -0.000115 22 H 0.000092 0.000097 0.000004 0.000024 23 H -0.000385 -0.000009 -0.000001 -0.000004 24 H -0.005005 0.000019 0.000009 -0.000063 25 H 0.548586 0.000391 0.000476 0.007045 26 O 0.000391 8.038736 0.248813 -0.043067 27 H 0.000476 0.248813 0.442983 -0.005247 28 H 0.007045 -0.043067 -0.005247 0.602312 Mulliken charges: 1 1 C -0.053354 2 C -0.125745 3 C 0.884311 4 C -0.532878 5 C -0.440747 6 C -0.025068 7 C -0.284912 8 C 0.159128 9 H 0.125110 10 H 0.112004 11 H 0.114165 12 H 0.112212 13 H 0.107309 14 O -0.458312 15 C 1.169109 16 C -0.260064 17 C -0.210573 18 C -0.103958 19 C -0.369303 20 C -0.497291 21 H 0.122297 22 H 0.108635 23 H 0.108054 24 H 0.108459 25 H 0.113314 26 O -0.384866 27 H 0.280247 28 H 0.122716 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069362 2 C -0.125745 3 C 0.884311 4 C -0.425569 5 C -0.328535 6 C 0.089097 7 C -0.172909 8 C 0.284238 14 O -0.458312 15 C 1.169109 16 C -0.146750 17 C -0.102113 18 C 0.004097 19 C -0.260668 20 C -0.374994 26 O -0.104619 APT charges: 1 1 C 0.510819 2 C 1.368230 3 C -0.390861 4 C 0.010846 5 C -0.114675 6 C 0.037632 7 C -0.107687 8 C 0.024910 9 H 0.089126 10 H 0.045111 11 H 0.050332 12 H 0.047860 13 H 0.071256 14 O -1.013479 15 C -0.076080 16 C -0.066379 17 C -0.046506 18 C -0.033337 19 C -0.027924 20 C -0.085175 21 H 0.070132 22 H 0.040898 23 H 0.045041 24 H 0.042736 25 H 0.048801 26 O -0.839037 27 H 0.335355 28 H -0.037947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472872 2 C 1.368230 3 C -0.390861 4 C 0.082102 5 C -0.066815 6 C 0.087965 7 C -0.062576 8 C 0.114036 14 O -1.013479 15 C -0.076080 16 C -0.017578 17 C -0.003771 18 C 0.011704 19 C 0.012974 20 C -0.015042 26 O -0.503682 Electronic spatial extent (au): = 3695.7414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4012 Y= -5.7578 Z= -2.3800 Tot= 6.2432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8858 YY= -104.7729 ZZ= -83.4349 XY= -3.3544 XZ= 2.4249 YZ= -0.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4787 YY= -15.4083 ZZ= 5.9296 XY= -3.3544 XZ= 2.4249 YZ= -0.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9076 YYY= -43.8748 ZZZ= -7.1726 XYY= -8.3357 XXY= -29.0211 XXZ= 16.6451 XZZ= -11.6044 YZZ= 3.6120 YYZ= -15.6487 XYZ= 8.7528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3139.1113 YYYY= -1315.9926 ZZZZ= -577.7050 XXXY= -71.5985 XXXZ= 61.4451 YYYX= -9.4881 YYYZ= 0.5896 ZZZX= 12.2183 ZZZY= 3.7641 XXYY= -635.8866 XXZZ= -576.8658 YYZZ= -288.5296 XXYZ= -23.0068 YYXZ= -0.0613 ZZXY= -11.7485 N-N= 1.009078562525D+03 E-N=-3.628838932602D+03 KE= 6.885083471448D+02 Exact polarizability: 234.475 -5.182 235.992 3.489 25.981 215.444 Approx polarizability: 254.352 -5.612 284.721 4.770 40.077 268.498 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 --- -4.0124 -0.0009 -0.0009 -0.0006 4.6370 8.5901 Low frequencies --- 21.4472 29.8468 48.2744 Diagonal vibrational polarizability: 69.8960570 51.7853303 85.5674784 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 -- 21.2031 29.5215 48.0976 Red. masses -- 3.7692 5.5346 4.0469 Frc consts -- 0.0010 0.0028 0.0055 IR Inten -- 0.1822 1.4376 0.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.02 0.07 -0.03 -0.01 0.07 0.03 2 6 0.01 0.01 0.00 0.01 0.09 -0.08 0.00 0.03 0.03 3 6 0.01 0.01 0.02 -0.05 0.04 -0.02 -0.02 0.01 0.01 4 6 -0.08 -0.10 0.12 -0.03 0.06 -0.04 -0.14 -0.07 0.08 5 6 -0.09 -0.10 0.14 -0.10 -0.01 0.02 -0.18 -0.11 0.07 6 6 0.01 0.01 0.05 -0.18 -0.10 0.10 -0.08 -0.06 -0.02 7 6 0.10 0.12 -0.05 -0.20 -0.12 0.11 0.04 0.03 -0.09 8 6 0.10 0.12 -0.06 -0.13 -0.05 0.05 0.07 0.06 -0.08 9 1 0.17 0.20 -0.14 -0.14 -0.06 0.07 0.17 0.12 -0.13 10 1 0.18 0.21 -0.12 -0.27 -0.19 0.18 0.12 0.07 -0.16 11 1 0.01 0.01 0.06 -0.24 -0.16 0.15 -0.11 -0.09 -0.02 12 1 -0.16 -0.19 0.21 -0.08 0.01 -0.00 -0.28 -0.18 0.12 13 1 -0.16 -0.19 0.19 0.03 0.13 -0.10 -0.21 -0.11 0.14 14 8 0.02 0.03 -0.03 0.07 0.14 -0.15 0.03 0.03 0.03 15 6 0.01 -0.01 -0.01 0.04 0.02 -0.01 0.01 0.03 -0.01 16 6 -0.12 0.09 -0.08 0.02 0.05 -0.04 0.17 -0.05 0.02 17 6 -0.13 0.08 -0.11 0.10 -0.01 -0.02 0.21 -0.10 0.01 18 6 -0.02 -0.02 -0.06 0.20 -0.09 0.03 0.09 -0.06 -0.04 19 6 0.10 -0.12 0.01 0.22 -0.11 0.05 -0.08 0.03 -0.07 20 6 0.11 -0.11 0.04 0.14 -0.06 0.03 -0.12 0.07 -0.06 21 1 0.20 -0.19 0.10 0.16 -0.08 0.05 -0.24 0.14 -0.08 22 1 0.18 -0.20 0.05 0.29 -0.18 0.08 -0.18 0.06 -0.11 23 1 -0.04 -0.02 -0.08 0.26 -0.14 0.04 0.12 -0.10 -0.05 24 1 -0.23 0.16 -0.17 0.08 0.01 -0.03 0.34 -0.16 0.03 25 1 -0.20 0.17 -0.12 -0.05 0.11 -0.07 0.25 -0.08 0.05 26 8 -0.01 -0.01 0.02 -0.07 0.05 0.02 -0.01 0.07 0.09 27 1 -0.01 -0.02 0.02 -0.09 0.03 0.05 -0.00 0.09 0.07 28 1 0.01 0.01 0.01 -0.05 0.10 -0.05 -0.01 0.11 0.01 4 5 6 A A A Frequencies -- 92.4522 141.5585 168.1514 Red. masses -- 7.2682 5.0848 4.6942 Frc consts -- 0.0366 0.0600 0.0782 IR Inten -- 4.3104 1.4015 3.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.12 0.06 -0.05 0.00 -0.07 0.05 -0.04 2 6 -0.10 -0.06 0.06 0.03 0.07 0.01 -0.01 -0.06 -0.11 3 6 -0.05 -0.02 0.01 0.13 0.18 -0.09 0.05 -0.01 -0.18 4 6 -0.07 -0.03 0.02 0.06 0.16 -0.09 0.14 -0.07 -0.12 5 6 -0.06 -0.02 0.01 -0.10 -0.00 -0.00 0.13 -0.09 0.07 6 6 -0.04 -0.00 -0.02 -0.17 -0.13 0.06 0.02 -0.04 0.16 7 6 -0.02 0.01 -0.03 -0.03 -0.05 -0.01 -0.03 0.06 0.06 8 6 -0.03 -0.00 -0.01 0.12 0.11 -0.09 -0.01 0.07 -0.12 9 1 -0.03 -0.00 -0.01 0.19 0.14 -0.10 -0.08 0.13 -0.19 10 1 0.01 0.03 -0.05 -0.06 -0.12 0.02 -0.10 0.13 0.12 11 1 -0.03 0.01 -0.03 -0.32 -0.29 0.16 -0.02 -0.07 0.31 12 1 -0.08 -0.04 0.02 -0.18 -0.05 0.03 0.19 -0.16 0.14 13 1 -0.09 -0.05 0.04 0.09 0.23 -0.12 0.20 -0.12 -0.18 14 8 -0.27 -0.21 0.29 -0.13 -0.01 0.15 -0.03 -0.15 0.03 15 6 -0.03 0.09 -0.10 0.13 -0.10 0.03 -0.05 0.03 -0.06 16 6 -0.05 0.06 -0.06 0.09 -0.08 0.03 -0.05 0.01 -0.03 17 6 0.06 0.01 0.05 -0.03 0.01 0.00 -0.01 0.00 0.02 18 6 0.21 -0.01 0.10 -0.11 0.09 -0.03 0.03 0.01 0.03 19 6 0.21 0.03 0.05 -0.01 0.04 -0.01 0.02 0.04 -0.01 20 6 0.09 0.08 -0.06 0.11 -0.06 0.02 -0.02 0.05 -0.05 21 1 0.12 0.09 -0.10 0.16 -0.08 0.02 -0.03 0.07 -0.08 22 1 0.32 0.01 0.09 -0.05 0.08 -0.03 0.04 0.05 0.00 23 1 0.33 -0.07 0.19 -0.23 0.18 -0.07 0.07 -0.01 0.07 24 1 0.05 -0.01 0.09 -0.08 0.04 -0.01 -0.01 -0.02 0.04 25 1 -0.14 0.07 -0.09 0.13 -0.13 0.05 -0.08 0.01 -0.04 26 8 0.11 0.07 -0.22 -0.07 -0.12 -0.03 -0.07 0.09 0.24 27 1 0.18 0.12 -0.33 -0.08 -0.23 0.01 -0.18 0.16 0.39 28 1 0.08 -0.02 -0.08 0.08 -0.04 0.01 -0.18 0.18 -0.12 7 8 9 A A A Frequencies -- 186.2759 248.3209 257.8831 Red. masses -- 4.7696 4.6879 1.2111 Frc consts -- 0.0975 0.1703 0.0475 IR Inten -- 1.6103 3.4928 167.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.01 0.04 0.02 0.00 -0.01 -0.00 2 6 -0.03 -0.02 0.00 -0.03 -0.01 -0.05 0.00 0.00 0.01 3 6 -0.10 -0.08 0.09 -0.10 -0.08 -0.11 0.01 -0.00 0.01 4 6 -0.10 -0.07 0.08 -0.04 -0.13 -0.07 0.01 -0.00 0.01 5 6 -0.03 0.01 -0.00 0.03 -0.05 0.01 0.01 -0.01 0.00 6 6 0.05 0.09 -0.07 0.02 0.08 0.02 0.01 -0.01 -0.01 7 6 -0.01 0.02 -0.01 -0.09 0.09 -0.01 0.02 -0.02 -0.00 8 6 -0.09 -0.07 0.08 -0.16 -0.01 -0.07 0.01 -0.01 0.01 9 1 -0.11 -0.09 0.10 -0.25 0.02 -0.11 0.02 -0.02 0.02 10 1 0.03 0.04 -0.04 -0.11 0.17 0.01 0.02 -0.02 -0.00 11 1 0.14 0.18 -0.16 0.09 0.15 0.05 0.02 -0.01 -0.02 12 1 -0.01 0.04 -0.03 0.10 -0.09 0.05 -0.00 -0.00 -0.00 13 1 -0.14 -0.10 0.12 -0.01 -0.21 -0.09 0.01 -0.00 0.01 14 8 -0.03 -0.01 0.00 0.02 -0.09 0.05 0.00 0.00 0.01 15 6 0.14 -0.09 -0.11 0.09 0.05 0.18 -0.01 0.03 0.01 16 6 0.10 -0.11 -0.05 0.20 0.07 0.12 -0.01 0.04 -0.01 17 6 0.00 0.02 0.02 0.11 0.07 -0.05 0.02 0.02 -0.01 18 6 -0.02 0.17 -0.01 -0.07 0.07 -0.11 0.03 -0.00 -0.01 19 6 0.11 0.15 -0.05 -0.03 -0.04 0.03 -0.00 0.01 -0.00 20 6 0.20 0.01 -0.11 0.08 -0.05 0.19 -0.02 0.03 0.01 21 1 0.28 0.03 -0.18 0.09 -0.12 0.29 -0.03 0.03 0.01 22 1 0.12 0.24 -0.06 -0.12 -0.11 0.00 -0.01 -0.01 -0.00 23 1 -0.13 0.28 0.02 -0.21 0.12 -0.25 0.06 -0.03 -0.00 24 1 -0.09 0.01 0.08 0.15 0.12 -0.13 0.03 0.02 -0.02 25 1 0.09 -0.20 -0.05 0.29 0.13 0.14 -0.01 0.06 -0.01 26 8 -0.15 -0.06 0.16 -0.02 0.02 -0.11 -0.02 -0.03 -0.08 27 1 -0.20 -0.11 0.25 -0.03 -0.04 -0.07 -0.54 -0.26 0.78 28 1 0.05 0.19 -0.12 -0.07 -0.08 0.05 0.01 -0.05 0.01 10 11 12 A A A Frequencies -- 305.8276 346.7584 382.1250 Red. masses -- 4.1439 6.6540 6.3353 Frc consts -- 0.2284 0.4714 0.5450 IR Inten -- 35.7104 2.2865 6.4797 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.09 -0.02 0.11 -0.11 0.22 -0.05 2 6 0.02 -0.04 -0.01 0.08 0.02 0.12 -0.02 0.13 0.04 3 6 -0.03 0.02 -0.02 -0.05 -0.02 -0.08 -0.00 0.01 0.00 4 6 -0.07 0.04 -0.03 -0.06 -0.00 -0.09 0.06 -0.02 0.02 5 6 -0.07 0.06 -0.02 -0.04 0.03 -0.01 0.06 -0.04 0.04 6 6 -0.09 0.09 0.00 -0.09 0.10 0.04 0.09 -0.07 0.01 7 6 -0.08 0.09 0.01 -0.10 0.12 0.01 0.07 -0.05 -0.01 8 6 -0.07 0.07 -0.01 -0.11 0.07 -0.06 0.04 -0.06 -0.01 9 1 -0.12 0.09 -0.03 -0.19 0.11 -0.12 0.08 -0.08 0.02 10 1 -0.08 0.08 0.00 -0.11 0.15 0.02 0.06 -0.02 -0.00 11 1 -0.09 0.10 0.01 -0.08 0.11 0.08 0.09 -0.08 0.01 12 1 -0.04 0.04 -0.00 0.03 -0.00 0.03 0.03 -0.04 0.03 13 1 -0.08 0.06 -0.03 -0.03 -0.03 -0.12 0.08 -0.04 -0.00 14 8 0.03 -0.03 -0.02 0.40 -0.06 0.21 0.14 0.05 0.13 15 6 0.00 -0.06 -0.04 0.02 -0.06 -0.05 -0.07 0.02 -0.12 16 6 0.00 -0.12 0.02 -0.09 -0.01 -0.07 0.01 -0.16 0.03 17 6 -0.04 -0.08 0.05 -0.07 -0.00 -0.00 -0.03 -0.12 0.10 18 6 -0.09 -0.01 0.02 0.08 -0.04 0.06 -0.20 -0.00 0.03 19 6 0.00 -0.04 0.00 -0.00 0.04 -0.03 0.02 -0.08 0.01 20 6 0.05 -0.09 -0.02 -0.06 0.04 -0.10 0.06 -0.14 -0.05 21 1 0.10 -0.12 -0.02 -0.10 0.10 -0.17 0.16 -0.21 -0.00 22 1 0.03 0.00 0.01 0.01 0.09 -0.03 0.14 -0.04 0.05 23 1 -0.16 0.05 0.02 0.20 -0.10 0.14 -0.34 0.12 0.01 24 1 -0.05 -0.09 0.07 -0.12 -0.00 0.03 0.02 -0.18 0.14 25 1 0.01 -0.20 0.03 -0.15 -0.03 -0.09 0.03 -0.32 0.05 26 8 0.33 0.10 0.03 -0.09 -0.14 -0.07 -0.13 0.26 -0.19 27 1 -0.13 0.19 0.73 0.04 -0.30 -0.24 -0.24 0.16 0.00 28 1 0.04 -0.03 -0.03 0.28 -0.01 0.16 -0.01 0.26 -0.03 13 14 15 A A A Frequencies -- 410.4697 414.5298 433.4841 Red. masses -- 2.8207 2.8480 3.9109 Frc consts -- 0.2800 0.2883 0.4330 IR Inten -- 0.1929 0.0995 0.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.02 0.03 2 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.10 -0.14 0.09 3 6 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.14 -0.16 0.17 4 6 -0.11 -0.11 0.10 -0.03 -0.04 0.03 0.05 0.09 -0.04 5 6 0.11 0.12 -0.11 0.04 0.04 -0.03 0.05 0.09 -0.06 6 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.15 -0.12 0.11 7 6 -0.11 -0.11 0.10 -0.03 -0.04 0.03 0.09 0.10 -0.07 8 6 0.12 0.12 -0.11 0.04 0.04 -0.04 0.05 0.05 -0.01 9 1 0.26 0.28 -0.25 0.09 0.09 -0.09 0.17 0.18 -0.12 10 1 -0.24 -0.24 0.22 -0.07 -0.07 0.07 0.24 0.22 -0.21 11 1 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.30 -0.28 0.23 12 1 0.24 0.26 -0.23 0.08 0.08 -0.07 0.15 0.21 -0.17 13 1 -0.27 -0.27 0.24 -0.08 -0.09 0.07 0.18 0.26 -0.16 14 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.07 -0.05 -0.07 15 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.07 0.03 -0.02 16 6 -0.04 0.03 -0.02 0.16 -0.10 0.07 0.04 -0.00 -0.02 17 6 0.05 -0.03 0.02 -0.14 0.10 -0.06 0.06 -0.00 -0.02 18 6 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.08 -0.04 19 6 -0.04 0.03 -0.02 0.16 -0.11 0.07 0.05 0.02 0.01 20 6 0.05 -0.03 0.02 -0.15 0.10 -0.06 0.04 0.01 0.02 21 1 0.12 -0.08 0.05 -0.33 0.23 -0.14 0.11 -0.02 0.02 22 1 -0.10 0.07 -0.04 0.34 -0.23 0.14 0.08 -0.04 0.03 23 1 -0.01 0.01 -0.00 -0.03 0.02 -0.02 -0.06 0.11 -0.07 24 1 0.11 -0.08 0.05 -0.32 0.23 -0.14 0.09 -0.04 0.02 25 1 -0.10 0.07 -0.05 0.35 -0.24 0.15 0.10 -0.00 0.01 26 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.02 27 1 -0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 -0.01 28 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.03 -0.03 0.04 16 17 18 A A A Frequencies -- 477.4711 522.8829 605.5062 Red. masses -- 6.1783 3.8533 4.3633 Frc consts -- 0.8299 0.6207 0.9426 IR Inten -- 2.1202 19.3551 79.2696 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.18 0.08 0.10 -0.13 -0.20 -0.03 0.12 2 6 -0.12 0.13 0.22 0.04 0.04 -0.10 -0.13 -0.07 0.04 3 6 -0.16 -0.06 -0.05 -0.08 -0.09 0.09 0.03 0.07 -0.03 4 6 0.05 -0.12 -0.09 -0.01 -0.00 0.02 0.02 0.05 0.02 5 6 0.14 -0.07 -0.01 0.03 0.04 -0.04 -0.03 0.00 0.05 6 6 0.07 -0.12 0.07 -0.05 -0.05 0.04 0.06 0.01 -0.03 7 6 -0.02 0.00 -0.09 0.04 0.03 -0.03 -0.00 -0.04 0.02 8 6 -0.09 -0.07 -0.18 0.00 -0.00 0.02 0.03 0.01 -0.01 9 1 -0.05 -0.02 -0.22 0.10 0.09 -0.06 -0.01 -0.08 0.07 10 1 -0.04 0.19 -0.07 0.14 0.12 -0.12 -0.10 -0.13 0.11 11 1 0.08 -0.11 0.17 -0.08 -0.08 0.06 0.03 -0.01 -0.04 12 1 0.22 -0.03 -0.05 0.12 0.14 -0.12 -0.15 -0.08 0.12 13 1 0.19 -0.22 -0.21 0.05 0.08 -0.03 -0.04 -0.01 0.07 14 8 -0.15 0.30 0.03 -0.02 -0.04 0.01 0.05 -0.05 -0.04 15 6 0.05 -0.07 -0.01 0.26 -0.07 0.07 0.02 -0.20 0.09 16 6 -0.01 -0.03 -0.05 0.00 0.01 0.08 0.06 -0.13 -0.09 17 6 -0.03 0.00 -0.00 -0.12 0.06 0.02 -0.07 0.01 -0.12 18 6 0.05 -0.01 0.03 0.06 -0.17 0.10 0.21 0.05 -0.01 19 6 -0.01 0.04 -0.01 -0.12 -0.00 -0.06 -0.05 0.12 0.03 20 6 0.01 -0.01 -0.05 -0.01 -0.04 -0.01 0.06 -0.01 0.07 21 1 0.01 0.02 -0.10 -0.26 0.06 -0.02 -0.03 0.16 -0.14 22 1 -0.04 0.10 -0.03 -0.32 0.20 -0.15 -0.35 0.20 -0.08 23 1 0.09 -0.02 0.06 0.12 -0.22 0.12 0.17 0.08 -0.01 24 1 -0.09 0.01 0.02 -0.30 0.25 -0.15 -0.42 0.12 -0.09 25 1 -0.06 -0.03 -0.07 -0.22 0.08 -0.01 -0.05 0.08 -0.15 26 8 0.11 -0.01 0.02 -0.03 0.08 -0.02 0.02 0.13 -0.07 27 1 0.06 -0.05 0.10 -0.05 0.06 0.02 -0.05 0.24 0.00 28 1 0.33 0.00 0.26 -0.04 0.14 -0.17 -0.20 -0.06 0.14 19 20 21 A A A Frequencies -- 631.7249 633.1616 675.1334 Red. masses -- 6.3969 6.4398 6.1349 Frc consts -- 1.5041 1.5211 1.6476 IR Inten -- 0.4068 1.2015 42.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.03 0.02 0.01 -0.06 -0.08 -0.16 2 6 0.01 0.03 -0.01 0.01 -0.04 0.00 -0.01 0.18 -0.19 3 6 -0.06 -0.03 -0.09 -0.01 -0.05 -0.08 -0.18 0.15 0.01 4 6 -0.20 0.05 -0.13 -0.15 0.04 -0.13 -0.01 0.09 0.21 5 6 -0.07 0.22 0.16 -0.08 0.16 0.11 0.06 0.13 0.13 6 6 0.05 0.03 0.10 0.02 0.06 0.07 0.13 -0.20 0.03 7 6 0.21 -0.06 0.15 0.17 -0.04 0.14 -0.05 -0.04 -0.17 8 6 0.06 -0.21 -0.15 0.07 -0.15 -0.09 -0.11 -0.06 -0.10 9 1 -0.01 -0.15 -0.21 -0.03 -0.10 -0.14 0.13 -0.08 -0.05 10 1 0.16 0.08 0.19 0.12 0.01 0.18 -0.05 0.26 -0.18 11 1 -0.06 -0.10 -0.18 -0.07 -0.05 -0.15 0.17 -0.16 -0.02 12 1 0.04 0.20 0.19 0.02 0.10 0.17 -0.04 0.36 -0.10 13 1 -0.10 -0.07 -0.21 -0.11 -0.04 -0.16 0.15 0.02 0.07 14 8 -0.00 0.01 0.01 -0.03 -0.01 -0.04 0.10 -0.04 0.11 15 6 -0.01 0.04 0.08 0.02 -0.04 -0.11 -0.05 -0.06 0.02 16 6 -0.09 -0.03 0.16 0.12 0.06 -0.20 -0.00 -0.00 -0.08 17 6 -0.09 -0.18 -0.07 0.12 0.24 0.10 0.05 0.01 -0.02 18 6 0.00 -0.04 -0.08 -0.02 0.04 0.11 0.02 0.07 -0.03 19 6 0.10 0.03 -0.18 -0.13 -0.05 0.23 -0.02 -0.00 0.11 20 6 0.08 0.17 0.06 -0.11 -0.21 -0.08 -0.05 -0.00 0.05 21 1 0.03 0.14 0.13 -0.05 -0.18 -0.16 -0.01 0.02 -0.01 22 1 0.04 -0.07 -0.19 -0.05 0.08 0.24 -0.03 -0.08 0.12 23 1 -0.01 0.10 0.13 -0.01 -0.13 -0.18 0.01 0.04 -0.11 24 1 -0.03 -0.15 -0.14 0.06 0.21 0.18 0.02 -0.04 0.06 25 1 -0.04 0.06 0.17 0.04 -0.07 -0.21 0.01 0.05 -0.08 26 8 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.09 -0.11 0.06 27 1 0.01 0.04 0.01 0.00 -0.05 -0.01 0.05 0.20 0.05 28 1 -0.06 -0.04 -0.03 0.05 0.06 -0.00 -0.20 -0.17 -0.19 22 23 24 A A A Frequencies -- 699.0371 705.3206 712.3638 Red. masses -- 2.3798 2.4357 1.6001 Frc consts -- 0.6851 0.7139 0.4784 IR Inten -- 34.0240 64.8701 90.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 2 6 -0.05 -0.04 0.03 0.12 0.10 -0.08 0.02 0.02 -0.02 3 6 -0.09 -0.04 0.06 0.03 -0.08 0.02 0.01 0.00 -0.01 4 6 0.07 0.09 -0.03 -0.03 -0.07 -0.05 -0.01 -0.02 0.01 5 6 -0.09 -0.08 0.12 -0.03 -0.07 -0.04 0.01 0.01 -0.01 6 6 0.09 0.03 -0.06 -0.08 0.03 0.02 -0.01 -0.01 0.01 7 6 -0.11 -0.11 0.06 0.01 -0.01 0.08 0.01 0.01 -0.00 8 6 0.05 0.06 -0.09 0.02 -0.01 0.06 -0.01 -0.01 0.01 9 1 0.30 0.28 -0.27 0.18 0.26 -0.18 -0.01 -0.01 0.01 10 1 -0.02 0.05 -0.03 0.31 0.18 -0.19 0.03 0.03 -0.02 11 1 0.37 0.32 -0.32 0.18 0.31 -0.22 -0.01 -0.00 0.00 12 1 -0.01 0.07 -0.02 0.32 0.16 -0.23 0.04 0.03 -0.03 13 1 0.32 0.31 -0.25 0.17 0.22 -0.24 -0.00 -0.00 -0.00 14 8 0.02 -0.02 -0.02 -0.04 0.04 0.06 -0.00 0.00 0.01 15 6 0.01 0.03 -0.02 -0.04 -0.07 0.03 -0.07 0.04 -0.02 16 6 0.01 0.02 0.03 -0.03 -0.05 -0.08 0.05 -0.04 0.01 17 6 -0.01 0.03 0.02 0.01 -0.07 -0.05 -0.10 0.06 -0.05 18 6 -0.02 -0.04 0.02 0.04 0.08 -0.04 0.05 -0.02 0.01 19 6 -0.01 -0.00 -0.04 0.00 0.01 0.09 -0.10 0.07 -0.03 20 6 0.02 -0.01 -0.02 -0.04 0.02 0.06 0.04 -0.03 0.03 21 1 0.03 -0.05 0.03 -0.01 0.07 -0.03 0.38 -0.26 0.17 22 1 0.04 0.02 -0.03 -0.05 -0.07 0.08 0.16 -0.13 0.08 23 1 0.03 -0.07 0.04 0.01 0.10 -0.06 0.47 -0.31 0.19 24 1 0.05 0.03 -0.01 -0.06 -0.11 0.05 0.17 -0.13 0.08 25 1 0.05 -0.03 0.05 -0.02 0.03 -0.08 0.39 -0.27 0.16 26 8 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 27 1 0.01 -0.01 0.00 -0.01 0.04 -0.00 0.00 -0.00 -0.00 28 1 0.05 0.01 -0.00 -0.13 -0.04 -0.02 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 774.7651 780.7992 833.5245 Red. masses -- 2.1268 2.5963 3.6470 Frc consts -- 0.7522 0.9326 1.4929 IR Inten -- 54.7848 28.1118 42.9737 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.00 0.01 0.01 0.16 0.25 0.12 0.09 2 6 0.01 0.00 -0.02 -0.02 -0.08 -0.00 0.12 -0.08 -0.03 3 6 -0.06 -0.06 0.05 0.08 0.11 -0.09 -0.01 -0.02 0.01 4 6 0.03 0.04 -0.03 -0.05 -0.02 0.09 0.01 0.05 0.05 5 6 -0.00 0.01 0.01 -0.01 0.04 0.04 -0.01 0.07 0.07 6 6 0.04 0.04 -0.03 -0.03 -0.09 0.05 0.05 -0.03 -0.00 7 6 -0.01 -0.01 0.00 -0.02 -0.00 -0.04 -0.07 -0.00 -0.07 8 6 0.02 0.03 -0.03 -0.06 -0.04 0.02 -0.04 -0.01 -0.06 9 1 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.06 10 1 -0.17 -0.16 0.15 0.21 0.29 -0.25 -0.14 0.07 -0.01 11 1 -0.13 -0.15 0.12 0.24 0.20 -0.22 0.01 -0.07 0.03 12 1 -0.20 -0.19 0.18 0.24 0.38 -0.27 -0.13 0.08 0.05 13 1 -0.05 -0.04 0.04 0.08 0.09 -0.02 0.02 0.02 0.04 14 8 -0.01 -0.01 -0.01 -0.02 -0.06 -0.06 -0.06 -0.06 -0.07 15 6 0.13 -0.11 0.07 0.10 -0.05 0.03 -0.09 0.07 -0.04 16 6 -0.08 0.01 -0.06 -0.03 0.04 -0.00 -0.01 -0.07 -0.06 17 6 -0.00 -0.04 -0.03 0.01 0.01 0.03 -0.04 -0.11 -0.06 18 6 -0.06 0.09 -0.05 -0.07 0.01 -0.00 0.09 0.01 -0.00 19 6 -0.00 -0.00 0.05 0.03 -0.01 -0.05 -0.03 0.01 0.11 20 6 -0.08 0.05 0.01 -0.02 0.01 -0.07 -0.01 0.02 0.10 21 1 0.01 0.01 0.02 -0.01 -0.00 -0.05 0.06 -0.01 0.10 22 1 0.33 -0.30 0.20 0.26 -0.07 0.03 -0.31 0.03 0.01 23 1 0.33 -0.18 0.12 0.14 -0.11 0.11 -0.21 0.22 -0.11 24 1 0.34 -0.33 0.18 0.23 -0.11 0.08 -0.30 -0.04 -0.03 25 1 0.04 -0.04 -0.02 -0.00 -0.02 0.01 0.09 -0.12 -0.02 26 8 -0.01 0.05 -0.01 -0.02 0.06 -0.03 -0.06 0.06 -0.01 27 1 -0.01 -0.01 -0.00 -0.00 -0.11 -0.02 0.04 -0.46 -0.05 28 1 0.01 0.06 -0.02 0.05 0.02 0.17 0.32 0.22 0.07 28 29 30 A A A Frequencies -- 856.7390 859.2999 869.1962 Red. masses -- 1.2533 1.2529 3.8553 Frc consts -- 0.5420 0.5451 1.7161 IR Inten -- 1.0034 1.4402 14.7218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.04 0.29 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.17 0.11 -0.21 3 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.07 -0.09 0.07 4 6 0.04 0.04 -0.03 -0.03 -0.03 0.02 -0.00 0.01 0.02 5 6 0.03 0.03 -0.03 -0.02 -0.02 0.02 0.01 0.04 0.00 6 6 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.05 0.03 -0.04 7 6 -0.04 -0.04 0.03 0.02 0.03 -0.02 -0.01 0.00 -0.02 8 6 -0.04 -0.04 0.03 0.03 0.03 -0.02 -0.01 -0.01 0.00 9 1 0.21 0.23 -0.21 -0.15 -0.16 0.15 0.13 0.15 -0.14 10 1 0.25 0.27 -0.24 -0.19 -0.19 0.17 -0.12 -0.09 0.09 11 1 0.04 0.03 -0.03 -0.02 -0.03 0.02 -0.22 -0.25 0.19 12 1 -0.21 -0.21 0.19 0.15 0.16 -0.13 -0.22 -0.16 0.17 13 1 -0.25 -0.26 0.23 0.18 0.18 -0.16 0.07 0.11 -0.04 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.02 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.02 16 6 0.04 -0.03 0.01 0.05 -0.03 0.02 0.01 0.02 -0.00 17 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.02 0.05 0.04 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.04 19 6 -0.03 0.02 -0.01 -0.04 0.03 -0.02 0.06 0.00 -0.12 20 6 -0.03 0.02 -0.02 -0.05 0.03 -0.02 0.02 -0.05 -0.12 21 1 0.22 -0.15 0.10 0.32 -0.22 0.14 0.07 -0.06 -0.13 22 1 0.23 -0.15 0.09 0.32 -0.21 0.13 0.07 0.21 -0.15 23 1 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.13 0.09 0.05 24 1 -0.21 0.14 -0.09 -0.31 0.21 -0.13 0.01 0.09 -0.00 25 1 -0.23 0.16 -0.10 -0.32 0.23 -0.13 0.09 -0.06 0.04 26 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.03 27 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.12 -0.02 28 1 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.31 -0.22 0.28 31 32 33 A A A Frequencies -- 940.5005 956.6800 974.6534 Red. masses -- 1.4693 1.4974 5.2901 Frc consts -- 0.7658 0.8075 2.9608 IR Inten -- 1.5689 5.4180 137.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 -0.04 -0.25 -0.12 2 6 -0.05 0.01 -0.01 -0.02 -0.03 0.05 0.30 -0.10 0.20 3 6 -0.01 0.01 -0.01 0.05 0.04 -0.04 0.12 -0.11 0.06 4 6 0.00 0.00 -0.01 -0.07 -0.07 0.06 0.02 0.03 0.00 5 6 0.00 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.08 0.09 6 6 -0.01 -0.00 0.00 0.06 0.06 -0.05 -0.01 0.01 0.04 7 6 0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.14 0.02 -0.14 8 6 0.01 0.01 0.01 -0.05 -0.05 0.04 -0.03 -0.05 -0.12 9 1 -0.02 -0.03 0.04 0.26 0.31 -0.28 -0.13 -0.13 -0.08 10 1 0.04 -0.01 -0.00 0.04 0.05 -0.04 -0.26 0.15 -0.05 11 1 0.02 0.03 -0.04 -0.32 -0.33 0.30 0.12 0.15 0.06 12 1 0.01 -0.02 -0.01 -0.11 -0.10 0.09 -0.01 0.11 0.07 13 1 -0.03 -0.04 0.02 0.36 0.37 -0.33 -0.10 -0.02 0.12 14 8 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.04 0.09 0.02 15 6 0.06 -0.04 0.03 0.02 -0.01 -0.00 -0.00 -0.05 0.02 16 6 -0.09 0.06 -0.03 -0.01 0.01 0.00 -0.03 0.02 0.04 17 6 0.02 -0.00 0.01 0.01 -0.00 0.00 0.03 0.06 0.03 18 6 0.08 -0.05 0.03 0.00 -0.00 -0.00 0.03 0.00 -0.01 19 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.04 20 6 -0.08 0.05 -0.03 -0.00 0.01 0.01 -0.02 -0.01 -0.03 21 1 0.40 -0.28 0.19 0.02 -0.01 0.02 0.08 -0.06 -0.02 22 1 0.00 -0.00 -0.00 0.01 -0.03 0.02 0.05 -0.03 -0.02 23 1 -0.43 0.29 -0.19 -0.02 0.00 -0.03 -0.06 0.04 -0.11 24 1 -0.07 0.06 -0.03 -0.01 0.02 -0.02 0.06 0.09 -0.01 25 1 0.45 -0.33 0.19 0.04 -0.02 0.02 0.07 -0.06 0.09 26 8 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.15 -0.02 27 1 -0.01 0.05 0.00 -0.01 0.04 -0.00 -0.12 0.28 -0.02 28 1 0.00 0.00 -0.01 0.04 0.02 -0.04 -0.42 -0.18 -0.24 34 35 36 A A A Frequencies -- 990.1324 996.7666 1010.7836 Red. masses -- 1.3812 1.3869 1.3141 Frc consts -- 0.7978 0.8119 0.7911 IR Inten -- 0.0848 1.9482 0.5125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.05 0.05 -0.03 0.00 0.00 0.00 5 6 -0.01 -0.00 0.01 -0.06 -0.06 0.05 -0.00 -0.00 -0.00 6 6 0.01 0.00 -0.00 0.02 0.02 -0.02 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.05 0.05 -0.04 0.00 0.00 0.00 8 6 -0.01 -0.00 0.01 -0.06 -0.06 0.05 -0.00 -0.00 -0.00 9 1 0.03 0.03 -0.03 0.28 0.34 -0.31 0.01 0.01 -0.01 10 1 -0.02 -0.02 0.01 -0.24 -0.25 0.23 -0.01 -0.01 0.01 11 1 -0.02 -0.02 0.02 -0.11 -0.12 0.09 0.00 0.01 -0.00 12 1 0.03 0.03 -0.03 0.31 0.34 -0.30 0.00 0.00 -0.00 13 1 -0.01 -0.01 0.00 -0.24 -0.23 0.23 -0.00 -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 0.07 -0.05 0.03 -0.01 0.00 -0.00 -0.02 0.01 -0.00 17 6 -0.08 0.05 -0.03 0.01 -0.00 0.00 0.06 -0.03 0.03 18 6 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.07 0.06 -0.04 19 6 0.07 -0.04 0.03 -0.01 0.00 -0.00 0.07 -0.05 0.03 20 6 -0.07 0.05 -0.03 0.01 -0.00 0.00 -0.04 0.02 -0.02 21 1 0.37 -0.26 0.17 -0.03 0.02 -0.01 0.23 -0.17 0.11 22 1 -0.34 0.24 -0.15 0.04 -0.03 0.01 -0.43 0.29 -0.19 23 1 -0.09 0.07 -0.04 -0.01 0.01 -0.01 0.46 -0.30 0.19 24 1 0.43 -0.30 0.19 -0.02 0.02 -0.01 -0.34 0.24 -0.14 25 1 -0.35 0.25 -0.15 0.03 -0.03 0.02 0.14 -0.11 0.07 26 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 27 1 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 28 1 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1017.6921 1017.9337 1019.7787 Red. masses -- 1.4862 4.2595 5.9184 Frc consts -- 0.9069 2.6005 3.6264 IR Inten -- 1.5555 5.5212 5.8113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.07 -0.00 2 6 -0.01 -0.00 0.00 -0.02 0.02 -0.02 -0.04 0.01 -0.01 3 6 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 4 6 0.02 -0.01 0.05 0.19 0.02 0.20 0.12 -0.00 0.15 5 6 0.04 0.04 -0.05 -0.03 -0.05 -0.00 0.01 -0.01 -0.04 6 6 -0.09 -0.03 0.05 -0.16 0.22 -0.04 -0.14 0.10 0.00 7 6 0.06 0.06 -0.04 -0.01 -0.04 0.06 0.04 0.01 0.02 8 6 -0.03 -0.07 -0.01 0.03 -0.17 -0.22 0.00 -0.13 -0.12 9 1 0.16 0.18 -0.23 -0.15 -0.33 -0.09 0.02 -0.06 -0.19 10 1 -0.31 -0.33 0.30 0.23 0.22 -0.18 -0.04 -0.08 0.09 11 1 0.30 0.38 -0.31 -0.42 -0.03 0.19 -0.06 0.19 -0.09 12 1 -0.25 -0.25 0.21 0.15 0.14 -0.15 -0.08 -0.09 0.04 13 1 0.14 0.13 -0.05 0.09 0.02 0.30 0.15 0.10 0.12 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 16 6 0.02 -0.00 -0.05 0.05 -0.01 -0.13 -0.11 0.02 0.31 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 18 6 -0.03 -0.04 0.02 -0.09 -0.09 0.06 0.22 0.24 -0.13 19 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.03 20 6 0.01 0.04 0.03 0.04 0.10 0.07 -0.10 -0.26 -0.18 21 1 0.02 0.04 0.03 0.05 0.10 0.07 -0.13 -0.26 -0.18 22 1 0.01 0.01 0.00 0.01 0.03 -0.00 -0.01 -0.05 0.02 23 1 -0.04 -0.03 0.02 -0.09 -0.10 0.07 0.20 0.27 -0.13 24 1 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.06 0.04 25 1 0.01 0.01 -0.05 0.05 0.01 -0.13 -0.14 0.07 0.31 26 8 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 27 1 -0.00 0.01 -0.00 0.00 0.01 0.00 0.02 -0.05 0.01 28 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.02 0.02 40 41 42 A A A Frequencies -- 1045.5876 1047.2269 1078.2599 Red. masses -- 2.3192 2.1864 3.7092 Frc consts -- 1.4938 1.4127 2.5409 IR Inten -- 7.4728 8.1843 113.4846 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 -0.02 -0.01 0.00 -0.18 0.28 -0.01 2 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.08 -0.05 0.07 3 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.12 -0.08 0.02 4 6 -0.01 0.05 0.05 -0.01 0.04 0.03 -0.04 0.02 -0.01 5 6 -0.04 -0.08 -0.13 -0.03 -0.05 -0.09 -0.01 0.01 0.01 6 6 0.08 -0.08 0.00 0.07 -0.06 0.00 0.04 -0.01 0.03 7 6 0.06 0.05 0.13 0.04 0.04 0.09 -0.07 0.02 -0.05 8 6 -0.04 0.00 -0.06 -0.03 0.00 -0.04 0.00 -0.03 -0.03 9 1 -0.32 0.09 -0.17 -0.25 0.07 -0.13 -0.04 -0.02 -0.06 10 1 -0.05 0.31 0.24 -0.06 0.25 0.18 -0.15 0.17 0.02 11 1 0.09 -0.09 -0.00 0.08 -0.07 0.02 0.10 0.05 0.17 12 1 -0.29 0.03 -0.26 -0.21 0.04 -0.20 -0.01 0.02 0.00 13 1 -0.12 0.27 0.14 -0.12 0.21 0.12 -0.18 0.31 0.11 14 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 15 6 -0.02 -0.02 0.00 0.02 0.02 -0.01 0.07 0.04 0.03 16 6 -0.01 -0.05 -0.03 0.02 0.06 0.05 0.02 0.01 -0.08 17 6 0.01 0.08 0.10 -0.01 -0.09 -0.12 -0.04 -0.05 0.00 18 6 0.04 0.05 -0.03 -0.06 -0.06 0.03 0.02 0.04 0.04 19 6 0.01 -0.05 -0.11 -0.01 0.06 0.14 0.01 -0.01 -0.05 20 6 -0.01 0.01 0.06 0.02 -0.01 -0.08 -0.04 -0.03 0.01 21 1 -0.14 -0.04 0.20 0.19 0.06 -0.27 -0.14 -0.18 0.26 22 1 -0.10 -0.26 -0.13 0.13 0.33 0.17 0.01 -0.00 -0.06 23 1 0.04 0.05 -0.05 -0.06 -0.08 0.04 0.01 0.18 0.26 24 1 -0.09 0.01 0.27 0.14 0.00 -0.35 -0.20 -0.14 0.21 25 1 -0.16 -0.20 -0.06 0.17 0.26 0.08 0.15 0.02 -0.05 26 8 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.08 -0.19 -0.02 27 1 0.00 -0.05 -0.01 -0.01 0.03 -0.00 0.02 0.12 0.02 28 1 0.01 0.01 -0.03 -0.09 -0.03 -0.02 -0.35 0.19 -0.05 43 44 45 A A A Frequencies -- 1103.6634 1106.7663 1179.6405 Red. masses -- 1.6596 1.7579 1.1392 Frc consts -- 1.1910 1.2687 0.9340 IR Inten -- 6.3611 32.2862 0.0605 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.03 0.05 -0.06 -0.01 0.01 0.01 -0.01 2 6 -0.01 -0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.00 -0.02 -0.04 0.08 0.03 0.00 0.00 -0.00 4 6 0.04 -0.03 0.02 -0.08 0.05 -0.04 -0.00 0.00 0.00 5 6 -0.01 0.03 0.02 0.03 -0.08 -0.06 0.00 -0.00 0.00 6 6 -0.02 -0.02 -0.04 0.02 0.04 0.06 -0.00 -0.00 -0.00 7 6 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 8 6 -0.03 0.04 0.02 0.05 -0.08 -0.02 -0.00 0.00 -0.00 9 1 -0.20 0.12 -0.07 0.49 -0.24 0.18 -0.00 0.00 -0.00 10 1 0.09 -0.10 -0.02 -0.13 0.15 0.06 -0.00 0.00 0.00 11 1 -0.09 -0.11 -0.23 0.16 0.21 0.41 -0.01 -0.01 -0.01 12 1 -0.09 0.07 -0.02 0.21 -0.17 0.03 0.01 -0.01 0.01 13 1 0.14 -0.20 -0.06 -0.19 0.22 0.04 -0.00 0.00 0.00 14 8 0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 15 6 0.00 0.03 0.03 -0.01 0.01 0.02 -0.01 -0.01 0.01 16 6 0.06 0.05 -0.07 0.03 0.02 -0.03 -0.01 -0.01 -0.01 17 6 -0.03 -0.06 -0.03 -0.01 -0.03 -0.01 0.03 0.02 -0.04 18 6 -0.00 0.04 0.07 -0.00 0.02 0.03 -0.00 0.03 0.06 19 6 0.03 0.01 -0.06 0.01 0.01 -0.03 -0.02 -0.04 -0.01 20 6 -0.05 -0.08 0.01 -0.02 -0.04 0.00 0.01 0.00 -0.01 21 1 -0.27 -0.19 0.26 -0.13 -0.08 0.11 0.11 0.06 -0.15 22 1 0.15 0.18 -0.04 0.08 0.10 -0.02 -0.24 -0.39 -0.05 23 1 -0.01 0.24 0.41 -0.01 0.11 0.19 -0.02 0.34 0.58 24 1 -0.15 -0.14 0.12 -0.06 -0.06 0.04 0.28 0.17 -0.38 25 1 0.25 0.33 -0.04 0.11 0.16 -0.02 -0.08 -0.12 -0.02 26 8 -0.02 0.04 0.01 -0.02 0.04 0.01 0.00 0.00 0.00 27 1 -0.02 0.03 -0.00 0.01 -0.09 -0.01 0.01 -0.02 -0.00 28 1 -0.01 -0.13 -0.02 -0.01 -0.06 -0.02 -0.02 0.00 -0.01 46 47 48 A A A Frequencies -- 1181.5611 1195.5108 1199.8476 Red. masses -- 1.1291 1.7841 1.2519 Frc consts -- 0.9287 1.5024 1.0619 IR Inten -- 4.7295 30.0652 3.7358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.04 0.04 0.01 0.03 -0.02 2 6 -0.01 0.01 -0.01 0.04 -0.02 0.01 0.00 -0.00 -0.00 3 6 0.01 -0.01 0.00 -0.04 0.04 -0.00 0.01 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.03 -0.04 -0.01 0.01 -0.02 -0.01 5 6 -0.03 0.02 -0.02 -0.04 0.01 -0.03 -0.02 0.01 -0.01 6 6 0.03 0.03 0.06 -0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.05 -0.03 0.01 0.02 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 9 1 -0.23 0.09 -0.12 0.30 -0.12 0.15 0.14 -0.06 0.07 10 1 0.25 -0.44 -0.22 -0.08 0.16 0.10 -0.08 0.13 0.06 11 1 0.24 0.28 0.57 0.03 0.05 0.08 0.01 0.01 0.03 12 1 -0.31 0.15 -0.17 -0.36 0.16 -0.21 -0.18 0.09 -0.10 13 1 0.02 -0.04 -0.03 0.22 -0.38 -0.17 0.09 -0.15 -0.06 14 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.01 -0.01 0.00 0.13 0.14 -0.07 -0.06 -0.07 0.04 16 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.02 0.04 0.01 17 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.01 0.01 0.04 18 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 -0.00 -0.04 -0.03 0.06 -0.01 -0.03 -0.03 20 6 -0.00 -0.00 0.00 0.03 0.02 -0.02 0.02 0.01 -0.03 21 1 -0.00 0.00 -0.00 -0.02 0.00 0.05 0.28 0.16 -0.39 22 1 0.00 0.01 -0.00 -0.19 -0.25 0.04 -0.16 -0.27 -0.06 23 1 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 24 1 0.01 0.01 -0.01 -0.13 -0.12 0.13 -0.19 -0.10 0.29 25 1 0.01 0.01 0.00 -0.12 -0.20 -0.05 0.31 0.48 0.07 26 8 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 27 1 -0.00 0.01 0.00 -0.04 0.17 0.00 -0.00 0.00 0.00 28 1 0.05 0.00 0.01 -0.15 -0.25 0.08 0.11 0.10 -0.01 49 50 51 A A A Frequencies -- 1202.2640 1212.7566 1256.6618 Red. masses -- 1.3550 1.4196 2.6988 Frc consts -- 1.1540 1.2301 2.5111 IR Inten -- 6.5228 118.5866 159.3736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.02 -0.03 -0.07 0.03 -0.06 0.03 0.02 2 6 -0.01 0.00 0.01 -0.03 0.06 -0.06 0.22 -0.08 0.06 3 6 -0.01 0.02 0.00 0.07 -0.08 0.01 -0.17 0.16 0.01 4 6 -0.03 0.04 0.01 -0.01 0.01 0.00 -0.02 0.03 0.01 5 6 0.04 -0.03 0.01 -0.01 0.02 0.01 0.03 -0.06 -0.03 6 6 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 6 0.02 -0.03 -0.01 -0.03 0.01 -0.02 0.06 -0.02 0.04 8 6 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.05 0.02 -0.02 9 1 -0.27 0.12 -0.14 -0.05 -0.00 -0.02 0.02 0.00 0.01 10 1 0.15 -0.25 -0.12 -0.09 0.11 0.02 0.18 -0.24 -0.06 11 1 -0.02 -0.02 -0.05 0.01 -0.00 0.02 -0.02 -0.02 -0.04 12 1 0.37 -0.18 0.19 0.00 0.01 0.02 0.23 -0.15 0.07 13 1 -0.17 0.27 0.13 -0.10 0.17 0.08 0.10 -0.20 -0.09 14 8 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 -0.03 -0.03 15 6 0.06 0.08 -0.03 0.03 0.01 -0.06 -0.01 -0.06 -0.04 16 6 0.02 0.03 -0.01 0.01 0.03 0.01 0.00 0.02 0.02 17 6 -0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.02 18 6 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 19 6 -0.04 -0.04 0.03 -0.00 0.00 0.02 0.02 0.02 -0.01 20 6 0.03 0.02 -0.04 -0.00 0.00 0.02 -0.02 -0.00 0.04 21 1 0.14 0.09 -0.18 -0.07 -0.03 0.10 -0.04 -0.02 0.08 22 1 -0.22 -0.33 -0.00 -0.07 -0.10 0.01 -0.00 -0.01 -0.01 23 1 0.00 -0.00 -0.01 0.00 0.05 0.07 0.00 0.03 0.05 24 1 -0.22 -0.15 0.27 -0.00 -0.01 -0.01 0.07 0.05 -0.08 25 1 0.08 0.11 -0.00 0.03 0.06 0.02 0.07 0.10 0.03 26 8 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.05 -0.03 27 1 0.00 -0.03 -0.01 -0.13 0.54 0.04 -0.13 0.54 0.03 28 1 -0.17 -0.14 0.00 0.70 0.09 0.21 0.32 0.40 0.01 52 53 54 A A A Frequencies -- 1283.9653 1327.6734 1340.3988 Red. masses -- 1.6903 4.7169 2.8999 Frc consts -- 1.6418 4.8988 3.0697 IR Inten -- 48.5799 9.7322 7.4505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.03 -0.02 0.01 0.00 -0.07 -0.07 0.00 2 6 -0.00 0.02 -0.02 -0.03 0.03 -0.03 0.02 0.01 -0.01 3 6 0.00 -0.02 -0.00 0.13 0.16 0.30 -0.01 0.00 0.00 4 6 0.01 -0.01 -0.00 0.06 -0.15 -0.09 0.00 0.00 -0.00 5 6 -0.00 0.01 0.01 -0.18 0.07 -0.12 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.06 0.07 0.15 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.09 -0.18 -0.10 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.14 0.05 -0.10 -0.00 -0.00 -0.00 9 1 0.02 -0.01 0.02 -0.21 0.08 -0.13 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.24 0.39 0.17 0.01 -0.01 -0.00 11 1 -0.01 -0.00 -0.01 -0.06 -0.07 -0.15 -0.00 -0.00 -0.01 12 1 -0.07 0.04 -0.03 0.38 -0.20 0.19 -0.01 0.01 -0.01 13 1 -0.00 0.00 0.01 0.11 -0.23 -0.14 0.01 -0.02 -0.01 14 8 0.00 0.01 0.02 0.01 -0.04 -0.01 -0.00 -0.00 0.00 15 6 0.04 -0.04 -0.14 0.00 0.00 0.00 0.02 0.08 0.10 16 6 0.03 0.06 0.03 0.00 0.00 -0.00 -0.10 -0.14 0.00 17 6 -0.04 -0.03 0.05 -0.00 -0.00 -0.00 0.08 0.05 -0.12 18 6 0.00 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.09 0.15 19 6 0.02 0.05 0.03 -0.00 -0.00 0.00 -0.09 -0.13 -0.00 20 6 -0.02 0.00 0.05 0.00 0.00 -0.00 0.11 0.08 -0.13 21 1 -0.11 -0.06 0.18 0.00 0.00 -0.00 -0.21 -0.11 0.30 22 1 -0.12 -0.19 0.01 -0.00 -0.00 0.00 0.04 0.06 0.02 23 1 0.00 0.05 0.08 0.00 -0.00 -0.00 0.00 -0.14 -0.23 24 1 0.06 0.04 -0.09 -0.00 -0.00 0.00 -0.06 -0.04 0.09 25 1 0.08 0.13 0.04 -0.00 -0.01 0.00 0.19 0.30 0.06 26 8 0.04 0.03 -0.00 0.00 0.01 0.01 0.02 0.01 -0.00 27 1 0.15 -0.59 -0.04 0.03 -0.10 -0.00 0.05 -0.21 -0.01 28 1 -0.06 0.61 -0.20 0.09 -0.04 0.05 0.25 0.58 -0.12 55 56 57 A A A Frequencies -- 1354.1273 1372.7653 1411.9052 Red. masses -- 1.5210 1.2937 1.4160 Frc consts -- 1.6432 1.4364 1.6631 IR Inten -- 4.8634 4.9559 36.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.04 0.05 0.01 -0.13 0.04 -0.08 2 6 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.07 -0.01 0.01 3 6 -0.02 -0.03 -0.05 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 4 6 0.07 -0.08 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 6 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 6 6 0.04 0.04 0.09 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 8 6 -0.10 0.07 -0.03 -0.00 0.00 0.00 -0.02 0.01 -0.01 9 1 0.45 -0.18 0.27 0.01 -0.00 0.00 0.09 -0.05 0.05 10 1 0.15 -0.24 -0.10 -0.00 0.00 0.00 0.06 -0.10 -0.04 11 1 -0.10 -0.13 -0.26 0.00 -0.00 0.00 -0.02 -0.04 -0.06 12 1 -0.19 0.10 -0.09 0.01 -0.00 0.00 -0.00 -0.01 -0.01 13 1 -0.27 0.48 0.25 -0.01 0.01 0.01 -0.03 0.06 0.03 14 8 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.06 -0.08 0.02 -0.01 0.00 16 6 -0.00 -0.00 0.00 -0.03 -0.04 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.02 -0.00 0.04 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.02 0.04 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.03 0.03 -0.03 -0.00 -0.00 0.00 21 1 0.01 0.01 -0.01 -0.26 -0.14 0.36 0.02 -0.00 -0.00 22 1 0.01 0.01 0.00 -0.19 -0.29 -0.02 0.01 0.01 0.00 23 1 -0.00 0.00 0.00 0.00 -0.14 -0.24 0.00 0.01 0.02 24 1 -0.01 -0.00 0.01 0.20 0.13 -0.26 -0.00 -0.00 0.01 25 1 -0.01 -0.00 -0.00 0.26 0.41 0.06 0.02 -0.01 0.01 26 8 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.04 0.04 27 1 -0.03 0.13 0.01 -0.02 0.08 0.00 0.13 -0.50 -0.03 28 1 -0.07 0.07 -0.05 -0.19 -0.38 0.08 0.55 -0.52 0.30 58 59 60 A A A Frequencies -- 1480.0915 1487.0738 1524.8441 Red. masses -- 2.1531 2.1314 2.1064 Frc consts -- 2.7791 2.7770 2.8856 IR Inten -- 23.9705 11.8338 1.5969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.03 0.03 0.01 -0.00 0.01 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.00 -0.03 0.03 -0.00 3 6 -0.06 -0.06 -0.13 0.01 0.01 0.02 0.10 -0.09 0.01 4 6 0.08 -0.03 0.06 -0.01 0.00 -0.01 -0.02 0.09 0.07 5 6 -0.11 0.10 -0.01 0.01 -0.01 0.00 -0.10 0.03 -0.08 6 6 -0.04 -0.05 -0.10 0.01 0.01 0.02 0.06 -0.07 -0.01 7 6 0.10 -0.10 0.00 -0.01 0.01 -0.00 -0.03 0.11 0.09 8 6 -0.03 0.08 0.05 0.01 -0.01 -0.01 -0.09 0.01 -0.09 9 1 0.09 0.03 0.13 -0.02 -0.00 -0.02 0.36 -0.21 0.16 10 1 -0.14 0.34 0.23 0.02 -0.04 -0.03 0.25 -0.37 -0.14 11 1 0.22 0.26 0.54 -0.03 -0.04 -0.07 0.10 -0.06 0.04 12 1 0.37 -0.12 0.26 -0.05 0.02 -0.04 0.38 -0.21 0.18 13 1 0.00 0.12 0.14 -0.00 -0.02 -0.02 0.26 -0.37 -0.14 14 8 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.01 -0.02 0.00 -0.08 -0.14 -0.01 -0.01 0.00 16 6 -0.01 -0.01 0.01 -0.06 -0.03 0.08 0.00 0.01 0.01 17 6 0.01 0.01 -0.01 0.09 0.10 -0.05 0.01 0.00 -0.01 18 6 0.00 -0.01 -0.01 0.00 -0.07 -0.11 -0.01 -0.01 0.00 19 6 -0.01 -0.01 0.01 -0.08 -0.08 0.06 0.01 0.01 0.01 20 6 0.01 0.01 0.00 0.05 0.08 0.01 0.01 0.00 -0.01 21 1 -0.01 0.01 0.02 -0.08 0.02 0.21 -0.03 -0.02 0.03 22 1 0.03 0.05 0.02 0.17 0.33 0.12 -0.02 -0.04 0.00 23 1 -0.00 0.05 0.08 -0.01 0.32 0.54 -0.01 -0.00 0.01 24 1 -0.03 -0.01 0.05 -0.19 -0.06 0.35 -0.03 -0.02 0.03 25 1 0.01 0.03 0.02 0.07 0.18 0.12 -0.03 -0.03 0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.01 -0.02 -0.00 -0.01 0.04 0.00 -0.00 0.02 0.00 28 1 0.01 -0.05 0.01 -0.16 -0.20 0.04 -0.06 0.05 -0.03 61 62 63 A A A Frequencies -- 1527.5767 1613.1323 1619.8591 Red. masses -- 2.1189 5.1239 5.2919 Frc consts -- 2.9132 7.8558 8.1813 IR Inten -- 10.9061 20.6944 1.4759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.03 0.02 2 6 0.01 -0.01 -0.00 0.01 -0.06 -0.03 -0.00 -0.00 -0.01 3 6 -0.01 0.01 -0.00 -0.09 -0.11 -0.21 0.01 0.01 0.02 4 6 0.00 -0.01 -0.01 -0.00 0.14 0.15 0.00 -0.02 -0.01 5 6 0.01 -0.00 0.01 -0.14 -0.03 -0.18 0.01 0.01 0.01 6 6 -0.01 0.01 0.00 0.14 0.13 0.30 -0.01 -0.01 -0.03 7 6 0.00 -0.01 -0.01 -0.05 -0.08 -0.15 -0.00 0.01 0.02 8 6 0.01 0.00 0.01 0.15 -0.02 0.14 -0.01 -0.00 -0.01 9 1 -0.03 0.02 -0.01 -0.23 0.17 -0.07 0.01 -0.01 -0.00 10 1 -0.02 0.04 0.01 -0.15 0.06 -0.09 0.02 -0.02 0.00 11 1 -0.01 0.01 0.00 -0.17 -0.24 -0.45 0.02 0.02 0.04 12 1 -0.03 0.02 -0.01 0.20 -0.21 -0.01 -0.01 0.02 0.01 13 1 -0.02 0.04 0.01 0.24 -0.26 -0.04 -0.02 0.02 0.01 14 8 -0.00 0.00 0.00 -0.00 0.05 0.03 0.00 0.00 0.00 15 6 -0.08 -0.08 0.05 0.00 -0.01 -0.02 0.00 -0.15 -0.25 16 6 0.04 0.10 0.05 0.01 0.02 0.01 0.06 0.17 0.12 17 6 0.07 0.02 -0.13 0.00 -0.01 -0.02 0.05 -0.06 -0.20 18 6 -0.06 -0.07 0.04 -0.00 0.02 0.03 -0.01 0.18 0.30 19 6 0.07 0.13 0.05 -0.00 -0.01 -0.01 -0.04 -0.14 -0.14 20 6 0.05 -0.00 -0.11 -0.00 0.00 0.01 -0.06 0.03 0.19 21 1 -0.28 -0.20 0.31 0.01 0.01 -0.01 0.18 0.18 -0.14 22 1 -0.27 -0.40 -0.00 0.01 0.01 -0.01 0.15 0.14 -0.13 23 1 -0.08 -0.08 0.05 0.00 -0.02 -0.04 0.01 -0.25 -0.42 24 1 -0.27 -0.19 0.33 -0.01 -0.02 0.00 -0.16 -0.19 0.06 25 1 -0.26 -0.36 0.01 -0.02 -0.03 0.01 -0.20 -0.24 0.08 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 0.00 -0.00 0.01 0.00 28 1 0.05 0.02 0.00 -0.01 0.01 -0.01 -0.12 -0.17 0.04 64 65 66 A A A Frequencies -- 1631.3782 1635.1595 1718.7314 Red. masses -- 5.3490 5.3376 11.7953 Frc consts -- 8.3875 8.4085 20.5294 IR Inten -- 62.4431 2.5916 426.9756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.03 2 6 0.01 -0.06 -0.04 0.01 -0.02 -0.01 0.08 0.61 0.46 3 6 -0.12 0.15 0.03 0.01 -0.01 0.00 -0.07 -0.04 -0.10 4 6 0.18 -0.23 -0.07 -0.02 0.02 0.01 0.06 -0.04 0.02 5 6 -0.21 0.15 -0.05 0.02 -0.01 0.01 -0.07 0.03 -0.04 6 6 0.09 -0.11 -0.02 -0.01 0.01 -0.00 0.03 0.00 0.03 7 6 -0.18 0.23 0.07 0.02 -0.02 -0.00 -0.03 0.01 -0.02 8 6 0.22 -0.17 0.05 -0.02 0.02 -0.01 0.08 -0.01 0.06 9 1 -0.27 0.06 -0.24 0.03 -0.01 0.02 -0.11 0.07 -0.01 10 1 0.13 -0.31 -0.21 -0.01 0.03 0.02 -0.04 0.02 -0.02 11 1 0.13 -0.09 0.03 -0.01 0.01 0.00 0.00 -0.03 -0.03 12 1 0.25 -0.06 0.21 -0.02 0.01 -0.02 0.07 -0.03 0.04 13 1 -0.16 0.33 0.20 0.01 -0.03 -0.02 -0.00 0.06 0.07 14 8 0.00 0.03 0.02 -0.00 0.01 0.01 -0.05 -0.41 -0.29 15 6 -0.01 -0.01 0.01 -0.12 -0.14 0.07 -0.02 -0.03 0.00 16 6 0.01 0.01 -0.01 0.17 0.23 -0.04 0.02 0.02 0.00 17 6 -0.02 -0.01 0.02 -0.17 -0.14 0.16 -0.01 -0.01 0.01 18 6 0.01 0.00 -0.01 0.09 0.09 -0.06 0.00 0.01 0.00 19 6 -0.01 -0.01 0.01 -0.17 -0.22 0.05 -0.01 -0.02 -0.00 20 6 0.02 0.01 -0.02 0.18 0.16 -0.18 0.01 0.01 -0.01 21 1 -0.03 -0.01 0.04 -0.21 -0.08 0.37 0.01 0.00 0.01 22 1 0.01 0.02 0.01 0.15 0.29 0.11 0.01 0.02 0.00 23 1 0.01 0.02 0.01 0.10 0.11 -0.05 0.01 -0.00 -0.01 24 1 0.02 0.01 -0.03 0.16 0.05 -0.29 0.01 -0.00 -0.02 25 1 -0.01 -0.02 -0.01 -0.19 -0.33 -0.10 -0.02 -0.03 -0.01 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 27 1 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.04 -0.12 -0.01 28 1 0.05 -0.00 0.02 0.04 -0.00 0.01 -0.22 -0.04 -0.08 67 68 69 A A A Frequencies -- 3032.0346 3159.7432 3166.5524 Red. masses -- 1.0829 1.0877 1.0870 Frc consts -- 5.8654 6.3982 6.4215 IR Inten -- 41.5359 8.0067 0.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 13 1 -0.03 -0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 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 -0.00 -0.00 0.00 0.02 -0.01 -0.07 -0.01 0.00 0.03 17 6 0.00 0.00 -0.00 0.01 0.03 0.02 0.00 0.01 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.02 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.05 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 21 1 0.00 0.00 0.00 -0.02 -0.06 -0.04 -0.13 -0.36 -0.26 22 1 -0.00 0.00 0.00 -0.05 0.02 0.15 -0.21 0.07 0.61 23 1 -0.00 0.00 0.00 0.14 0.15 -0.09 0.30 0.33 -0.19 24 1 0.00 0.00 0.00 -0.13 -0.34 -0.25 -0.03 -0.08 -0.06 25 1 0.01 0.00 -0.02 -0.27 0.09 0.80 0.11 -0.03 -0.33 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 -0.28 0.30 0.91 -0.01 0.00 0.01 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3170.2208 3174.4946 3179.6911 Red. masses -- 1.0866 1.0901 1.0894 Frc consts -- 6.4340 6.4726 6.4897 IR Inten -- 0.3086 12.4227 11.3975 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 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 5 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 6 6 -0.04 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 7 6 0.03 0.00 0.03 0.00 -0.00 0.00 -0.04 -0.00 -0.04 8 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 9 1 -0.01 0.11 0.11 -0.00 0.00 0.00 0.02 -0.17 -0.18 10 1 -0.37 -0.01 -0.41 -0.00 -0.00 -0.00 0.44 0.01 0.49 11 1 0.50 -0.46 0.02 0.00 -0.00 0.00 0.09 -0.09 0.00 12 1 -0.03 0.31 0.31 0.00 -0.00 -0.00 -0.04 0.47 0.48 13 1 -0.07 -0.00 -0.08 0.00 0.00 0.00 -0.12 -0.01 -0.14 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 0.00 0.03 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.17 0.45 0.33 0.00 0.01 0.01 22 1 -0.00 0.00 0.00 0.07 -0.03 -0.21 -0.00 0.00 0.01 23 1 -0.00 -0.00 0.00 0.34 0.37 -0.21 0.00 0.00 -0.00 24 1 0.00 0.00 0.00 -0.14 -0.37 -0.26 0.00 0.01 0.01 25 1 0.00 -0.00 -0.00 0.09 -0.03 -0.28 0.00 -0.00 -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 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 73 74 75 A A A Frequencies -- 3181.8747 3188.7851 3190.2628 Red. masses -- 1.0938 1.0934 1.0975 Frc consts -- 6.5244 6.5506 6.5815 IR Inten -- 30.1241 20.5286 17.7292 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 -0.02 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.03 0.03 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.04 0.04 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 0.02 -0.25 -0.25 0.00 -0.00 -0.00 10 1 -0.01 -0.00 -0.01 0.20 0.01 0.23 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.50 -0.46 0.02 -0.00 0.00 -0.00 12 1 0.00 -0.01 -0.01 0.03 -0.33 -0.35 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.18 0.01 0.20 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 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 17 6 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 0.01 0.03 0.03 18 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.03 0.04 -0.02 19 6 0.02 -0.00 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.04 20 6 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 21 1 0.17 0.46 0.32 0.00 0.00 0.00 0.09 0.24 0.17 22 1 -0.16 0.05 0.45 -0.00 0.00 0.00 -0.17 0.05 0.48 23 1 0.12 0.13 -0.08 0.00 0.00 -0.00 -0.39 -0.42 0.24 24 1 0.17 0.45 0.32 0.00 0.00 0.00 -0.14 -0.37 -0.27 25 1 -0.07 0.02 0.19 -0.00 0.00 0.01 0.05 -0.01 -0.15 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 0.01 0.01 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3198.4139 3204.8232 3808.4924 Red. masses -- 1.0935 1.0929 1.0666 Frc consts -- 6.5910 6.6135 9.1148 IR Inten -- 14.3278 9.0463 78.7929 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 -0.01 -0.00 -0.01 -0.05 -0.00 -0.06 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.03 0.00 -0.03 0.01 0.00 0.01 0.00 -0.00 -0.00 8 6 0.01 -0.05 -0.05 -0.00 0.01 0.01 -0.00 -0.00 -0.00 9 1 -0.06 0.62 0.63 0.00 -0.06 -0.06 0.00 0.00 0.00 10 1 0.26 0.01 0.29 -0.06 -0.00 -0.07 0.00 -0.00 0.00 11 1 0.13 -0.12 0.00 -0.10 0.09 -0.01 0.00 -0.00 0.00 12 1 0.00 -0.04 -0.04 -0.02 0.23 0.24 0.00 -0.00 -0.00 13 1 0.11 0.00 0.12 0.61 0.03 0.69 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.03 27 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.84 0.12 0.53 28 1 -0.00 0.00 0.01 -0.01 0.01 0.04 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 -- 2203.839107 4838.412519 5725.043449 X 0.999996 -0.002859 0.000848 Y 0.002846 0.999896 0.014144 Z -0.000889 -0.014142 0.999900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03930 0.01790 0.01513 Rotational constants (GHZ): 0.81891 0.37300 0.31524 Zero-point vibrational energy 585227.0 (Joules/Mol) 139.87262 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.51 42.47 69.20 133.02 203.67 (Kelvin) 241.93 268.01 357.28 371.04 440.02 498.91 549.79 590.57 596.42 623.69 686.97 752.31 871.19 908.91 910.98 971.37 1005.76 1014.80 1024.93 1114.71 1123.40 1199.26 1232.66 1236.34 1250.58 1353.17 1376.45 1402.31 1424.58 1434.12 1454.29 1464.23 1464.58 1467.23 1504.37 1506.73 1551.38 1587.93 1592.39 1697.24 1700.00 1720.07 1726.31 1729.79 1744.89 1808.06 1847.34 1910.23 1928.53 1948.29 1975.10 2031.42 2129.52 2139.57 2193.91 2197.84 2320.94 2330.62 2347.19 2352.63 2472.87 4362.42 4546.17 4555.96 4561.24 4567.39 4574.87 4578.01 4587.95 4590.08 4601.80 4611.03 5479.57 Zero-point correction= 0.222901 (Hartree/Particle) Thermal correction to Energy= 0.236352 Thermal correction to Enthalpy= 0.237296 Thermal correction to Gibbs Free Energy= 0.180682 Sum of electronic and zero-point Energies= -691.147267 Sum of electronic and thermal Energies= -691.133816 Sum of electronic and thermal Enthalpies= -691.132872 Sum of electronic and thermal Free Energies= -691.189486 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.313 52.183 119.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.479 Vibrational 146.535 46.222 44.716 Vibration 1 0.593 1.985 6.518 Vibration 2 0.593 1.984 5.861 Vibration 3 0.595 1.978 4.894 Vibration 4 0.602 1.955 3.607 Vibration 5 0.615 1.912 2.783 Vibration 6 0.625 1.882 2.456 Vibration 7 0.632 1.859 2.265 Vibration 8 0.662 1.766 1.742 Vibration 9 0.667 1.749 1.676 Vibration 10 0.696 1.663 1.385 Vibration 11 0.725 1.582 1.181 Vibration 12 0.752 1.508 1.031 Vibration 13 0.775 1.447 0.925 Vibration 14 0.778 1.439 0.911 Vibration 15 0.794 1.397 0.847 Vibration 16 0.834 1.300 0.717 Vibration 17 0.878 1.199 0.603 Vibration 18 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.780109D-83 -83.107845 -191.362885 Total V=0 0.262726D+20 19.419504 44.715060 Vib (Bot) 0.229754D-97 -97.638736 -224.821499 Vib (Bot) 1 0.976907D+01 0.989853 2.279221 Vib (Bot) 2 0.701353D+01 0.845936 1.947841 Vib (Bot) 3 0.429876D+01 0.633343 1.458327 Vib (Bot) 4 0.222294D+01 0.346928 0.798832 Vib (Bot) 5 0.143580D+01 0.157094 0.361721 Vib (Bot) 6 0.119920D+01 0.078891 0.181653 Vib (Bot) 7 0.107587D+01 0.031760 0.073130 Vib (Bot) 8 0.786588D+00 -0.104253 -0.240050 Vib (Bot) 9 0.753958D+00 -0.122653 -0.282419 Vib (Bot) 10 0.619788D+00 -0.207757 -0.478378 Vib (Bot) 11 0.533184D+00 -0.273122 -0.628888 Vib (Bot) 12 0.472453D+00 -0.325641 -0.749816 Vib (Bot) 13 0.430872D+00 -0.365652 -0.841945 Vib (Bot) 14 0.425351D+00 -0.371253 -0.854842 Vib (Bot) 15 0.400854D+00 -0.397014 -0.914158 Vib (Bot) 16 0.351034D+00 -0.454651 -1.046872 Vib (Bot) 17 0.307882D+00 -0.511615 -1.178037 Vib (Bot) 18 0.245205D+00 -0.610470 -1.405660 Vib (V=0) 0.773771D+05 4.888612 11.256446 Vib (V=0) 1 0.102819D+02 1.012072 2.330381 Vib (V=0) 2 0.753133D+01 0.876871 2.019071 Vib (V=0) 3 0.482774D+01 0.683744 1.574379 Vib (V=0) 4 0.277848D+01 0.443807 1.021904 Vib (V=0) 5 0.202037D+01 0.305430 0.703280 Vib (V=0) 6 0.179926D+01 0.255094 0.587375 Vib (V=0) 7 0.168638D+01 0.226955 0.522584 Vib (V=0) 8 0.143205D+01 0.155959 0.359108 Vib (V=0) 9 0.140468D+01 0.147579 0.339812 Vib (V=0) 10 0.129633D+01 0.112715 0.259535 Vib (V=0) 11 0.123095D+01 0.090240 0.207785 Vib (V=0) 12 0.118790D+01 0.074781 0.172191 Vib (V=0) 13 0.116004D+01 0.064472 0.148453 Vib (V=0) 14 0.115645D+01 0.063126 0.145353 Vib (V=0) 15 0.114085D+01 0.057227 0.131770 Vib (V=0) 16 0.111092D+01 0.045683 0.105190 Vib (V=0) 17 0.108719D+01 0.036305 0.083596 Vib (V=0) 18 0.105689D+01 0.024029 0.055330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.279690D+07 6.446676 14.844021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008894 0.000006978 0.000005764 2 6 -0.000005183 -0.000005621 -0.000005661 3 6 0.000005474 0.000001450 0.000002048 4 6 -0.000004652 -0.000001211 0.000000235 5 6 0.000000309 0.000001180 0.000000712 6 6 0.000000738 0.000000570 -0.000000061 7 6 -0.000000676 -0.000000625 0.000000432 8 6 0.000001342 -0.000001055 0.000000336 9 1 0.000000694 -0.000002406 0.000000373 10 1 0.000000621 -0.000001890 -0.000000135 11 1 0.000000525 0.000000406 -0.000000707 12 1 -0.000000707 0.000002154 -0.000000083 13 1 0.000001881 0.000001215 0.000002753 14 8 -0.000000221 -0.000000029 -0.000000201 15 6 0.000001961 -0.000003977 -0.000000704 16 6 -0.000002146 0.000002093 -0.000001045 17 6 0.000000839 0.000002812 -0.000001102 18 6 0.000000785 0.000000399 -0.000000149 19 6 0.000002018 -0.000001164 -0.000002025 20 6 0.000000485 0.000000270 -0.000000749 21 1 0.000000819 -0.000001326 -0.000000197 22 1 0.000002527 -0.000001022 -0.000001096 23 1 0.000002237 0.000001470 -0.000002332 24 1 0.000000568 0.000002504 -0.000001557 25 1 -0.000000510 0.000002142 -0.000000023 26 8 0.000002040 -0.000007030 0.000003130 27 1 -0.000001166 0.000001132 0.000001932 28 1 -0.000001709 0.000000578 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008894 RMS 0.000002461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008458 RMS 0.000001670 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 --- 0.00121 0.00232 0.00248 0.00657 0.01457 Eigenvalues --- 0.01564 0.01697 0.01704 0.01741 0.01764 Eigenvalues --- 0.02064 0.02174 0.02326 0.02344 0.02480 Eigenvalues --- 0.02503 0.02669 0.02706 0.02833 0.02849 Eigenvalues --- 0.02860 0.02890 0.03693 0.05837 0.06809 Eigenvalues --- 0.07194 0.10813 0.10825 0.11313 0.11408 Eigenvalues --- 0.11735 0.11926 0.12366 0.12413 0.12679 Eigenvalues --- 0.12778 0.15470 0.16229 0.16660 0.18453 Eigenvalues --- 0.18569 0.19156 0.19340 0.19487 0.19579 Eigenvalues --- 0.19604 0.20345 0.21143 0.26259 0.27598 Eigenvalues --- 0.28116 0.28442 0.30770 0.33411 0.33796 Eigenvalues --- 0.35233 0.35485 0.35561 0.35601 0.35641 Eigenvalues --- 0.35722 0.35830 0.35860 0.36460 0.36592 Eigenvalues --- 0.37578 0.40603 0.40817 0.40998 0.41646 Eigenvalues --- 0.45263 0.45620 0.45707 0.45773 0.50080 Eigenvalues --- 0.50150 0.52191 0.79359 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043272 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 -0.00000 0.00000 -0.00003 -0.00003 2.90432 R2 2.87624 0.00000 0.00000 0.00002 0.00002 2.87626 R3 2.69239 -0.00001 0.00000 -0.00002 -0.00002 2.69237 R4 2.06684 0.00000 0.00000 0.00001 0.00001 2.06685 R5 2.82415 0.00001 0.00000 0.00003 0.00003 2.82418 R6 2.29840 -0.00000 0.00000 -0.00000 -0.00000 2.29840 R7 2.64529 -0.00000 0.00000 -0.00001 -0.00001 2.64528 R8 2.64818 0.00000 0.00000 0.00000 0.00000 2.64818 R9 2.62745 0.00000 0.00000 0.00000 0.00000 2.62746 R10 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R11 2.62906 -0.00000 0.00000 -0.00000 -0.00000 2.62906 R12 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R13 2.63447 -0.00000 0.00000 0.00000 0.00000 2.63448 R14 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R15 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R16 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R17 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 R18 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R19 2.64158 -0.00000 0.00000 -0.00000 -0.00000 2.64158 R20 2.63165 -0.00000 0.00000 -0.00000 -0.00000 2.63165 R21 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R22 2.62852 0.00000 0.00000 0.00000 0.00000 2.62852 R23 2.04734 0.00000 0.00000 0.00000 0.00000 2.04735 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.62627 0.00000 0.00000 0.00000 0.00000 2.62628 R27 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R28 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R29 1.82432 -0.00000 0.00000 -0.00000 -0.00000 1.82432 A1 1.93358 0.00000 0.00000 0.00006 0.00006 1.93364 A2 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A3 1.89278 -0.00000 0.00000 -0.00003 -0.00003 1.89276 A4 1.95656 -0.00000 0.00000 -0.00004 -0.00004 1.95652 A5 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A6 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A7 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 A8 2.09570 -0.00001 0.00000 -0.00001 -0.00001 2.09569 A9 2.11050 -0.00000 0.00000 -0.00001 -0.00001 2.11050 A10 2.15268 0.00001 0.00000 0.00002 0.00002 2.15270 A11 2.05528 -0.00000 0.00000 -0.00001 -0.00001 2.05527 A12 2.07513 -0.00000 0.00000 -0.00001 -0.00001 2.07512 A13 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A14 2.11078 0.00000 0.00000 0.00002 0.00002 2.11080 A15 2.07098 -0.00000 0.00000 -0.00002 -0.00002 2.07095 A16 2.09711 0.00000 0.00000 0.00000 0.00000 2.09712 A17 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A18 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A19 2.09294 -0.00000 0.00000 -0.00001 -0.00001 2.09293 A20 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A21 2.09545 0.00000 0.00000 0.00001 0.00001 2.09546 A22 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A23 2.09608 0.00000 0.00000 0.00000 0.00000 2.09609 A24 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A25 2.10590 0.00000 0.00000 0.00001 0.00001 2.10591 A26 2.07285 -0.00000 0.00000 -0.00001 -0.00001 2.07285 A27 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A28 2.10319 -0.00000 0.00000 -0.00001 -0.00001 2.10318 A29 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A30 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A31 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A32 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A33 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A34 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A35 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A36 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A37 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A38 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A39 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A40 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A41 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A42 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A43 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A44 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A45 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09130 A46 1.87584 0.00000 0.00000 -0.00000 -0.00000 1.87584 D1 1.28207 0.00000 0.00000 -0.00019 -0.00019 1.28188 D2 -1.82873 -0.00000 0.00000 -0.00027 -0.00027 -1.82901 D3 -2.86055 -0.00000 0.00000 -0.00020 -0.00020 -2.86075 D4 0.31183 -0.00000 0.00000 -0.00028 -0.00028 0.31155 D5 -0.79869 -0.00000 0.00000 -0.00020 -0.00020 -0.79889 D6 2.37370 -0.00000 0.00000 -0.00029 -0.00029 2.37341 D7 -2.20018 -0.00000 0.00000 -0.00032 -0.00032 -2.20050 D8 0.97566 -0.00000 0.00000 -0.00025 -0.00025 0.97540 D9 1.99228 -0.00000 0.00000 -0.00034 -0.00034 1.99194 D10 -1.11508 0.00000 0.00000 -0.00027 -0.00027 -1.11534 D11 -0.12207 0.00000 0.00000 -0.00032 -0.00032 -0.12239 D12 3.05376 0.00000 0.00000 -0.00025 -0.00025 3.05351 D13 -3.09962 -0.00000 0.00000 -0.00043 -0.00043 -3.10004 D14 -0.97336 -0.00000 0.00000 -0.00038 -0.00038 -0.97374 D15 1.13327 -0.00000 0.00000 -0.00040 -0.00040 1.13287 D16 0.29667 -0.00000 0.00000 -0.00030 -0.00030 0.29638 D17 -2.85997 -0.00000 0.00000 -0.00028 -0.00028 -2.86026 D18 -2.87598 0.00000 0.00000 -0.00022 -0.00022 -2.87619 D19 0.25056 0.00000 0.00000 -0.00020 -0.00020 0.25036 D20 3.12343 -0.00000 0.00000 0.00001 0.00001 3.12344 D21 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D22 -0.00295 -0.00000 0.00000 -0.00001 -0.00001 -0.00295 D23 -3.12923 0.00000 0.00000 -0.00001 -0.00001 -3.12924 D24 -3.13217 -0.00000 0.00000 -0.00000 -0.00000 -3.13218 D25 0.01428 -0.00000 0.00000 -0.00001 -0.00001 0.01427 D26 -0.00495 0.00000 0.00000 0.00001 0.00001 -0.00494 D27 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D28 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D29 -3.13224 0.00000 0.00000 -0.00000 -0.00000 -3.13224 D30 3.13452 0.00000 0.00000 0.00001 0.00001 3.13452 D31 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D32 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D33 3.13743 -0.00000 0.00000 -0.00001 -0.00001 3.13742 D34 3.13516 -0.00000 0.00000 0.00000 0.00000 3.13517 D35 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D36 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D37 3.13855 -0.00000 0.00000 -0.00001 -0.00001 3.13854 D38 3.13790 0.00000 0.00000 0.00001 0.00001 3.13791 D39 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D40 0.00788 -0.00000 0.00000 -0.00001 -0.00001 0.00787 D41 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13866 D42 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D43 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D44 -3.11000 0.00000 0.00000 0.00005 0.00005 -3.10995 D45 0.02535 0.00000 0.00000 0.00006 0.00006 0.02542 D46 -0.00222 -0.00000 0.00000 -0.00002 -0.00002 -0.00224 D47 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D48 3.10892 -0.00000 0.00000 -0.00004 -0.00004 3.10888 D49 -0.02777 -0.00000 0.00000 -0.00004 -0.00004 -0.02781 D50 0.00109 0.00000 0.00000 0.00003 0.00003 0.00112 D51 -3.13560 0.00000 0.00000 0.00003 0.00003 -3.13557 D52 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D53 3.13848 0.00000 0.00000 0.00001 0.00001 3.13848 D54 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13476 D55 0.00311 -0.00000 0.00000 -0.00001 -0.00001 0.00310 D56 0.00213 0.00000 0.00000 0.00001 0.00001 0.00214 D57 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D58 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13571 D59 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D60 -0.00326 -0.00000 0.00000 -0.00000 -0.00000 -0.00326 D61 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D62 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D63 0.00104 0.00000 0.00000 0.00001 0.00001 0.00104 D64 0.00164 -0.00000 0.00000 -0.00001 -0.00001 0.00163 D65 3.13833 -0.00000 0.00000 -0.00002 -0.00002 3.13831 D66 3.14055 -0.00000 0.00000 -0.00002 -0.00002 3.14053 D67 -0.00594 -0.00000 0.00000 -0.00002 -0.00002 -0.00596 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-2.549155D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 -DE/DX = 0.0 ! ! R2 R(1,15) 1.522 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4247 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2163 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3947 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0844 -DE/DX = 0.0 ! ! R22 R(17,18) 1.391 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3898 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0836 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.7892 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.267 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4469 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.1004 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.6999 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.4661 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9798 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.0739 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.9225 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3407 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.7583 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.8955 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3974 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9401 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6568 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1559 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7057 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1383 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9161 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.023 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0609 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9728 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0969 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9304 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.6599 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7655 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.574 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.5035 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.3611 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1067 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5423 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.824 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6327 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0242 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7945 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1809 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7651 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1363 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0985 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1609 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.054 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7849 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4004 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7762 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8229 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.4778 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 73.4462 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -104.7943 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -163.9088 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 17.8507 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -45.7729 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 135.9865 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -126.0794 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 55.8866 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 114.1298 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -63.9043 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -7.0126 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 174.9533 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -177.6194 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -55.7912 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 64.9086 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 16.9811 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -163.8808 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -164.7938 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 14.3444 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.9597 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.1632 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1692 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.2921 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.4604 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.8177 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2828 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9953 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.4522 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.464 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.5949 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.3213 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2841 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.761 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.6318 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3231 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1659 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8253 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.789 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.2198 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4511 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.832 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5401 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1767 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.187 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.4562 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.1285 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5147 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.1254 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.5936 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.0641 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.655 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0356 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8218 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6083 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1779 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1226 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9698 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6628 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2448 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1868 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9675 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9056 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0598 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.0932 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8122 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.9394 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.3417 -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 0.245628D+01 0.624324D+01 0.208252D+02 x 0.221467D+01 0.562914D+01 0.187768D+02 y -0.623118D+00 -0.158381D+01 -0.528301D+01 z -0.860380D+00 -0.218687D+01 -0.729461D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.228637D+03 0.338805D+02 0.376971D+02 aniso 0.503534D+02 0.746160D+01 0.830215D+01 xx 0.251852D+03 0.373206D+02 0.415248D+02 yx 0.383834D+01 0.568783D+00 0.632857D+00 yy 0.201530D+03 0.298637D+02 0.332278D+02 zx -0.669078D+01 -0.991471D+00 -0.110316D+01 zy 0.118837D+02 0.176098D+01 0.195935D+01 zz 0.232529D+03 0.344572D+02 0.383389D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09251009 -0.15487490 0.21293034 6 2.52837098 0.40247125 -0.90760348 6 4.77299821 0.42280658 0.80618553 6 4.76675611 -0.65278307 3.22291927 6 6.93531976 -0.60356470 4.70562911 6 9.12707846 0.53346151 3.80267366 6 9.15208578 1.61610309 1.40106582 6 6.99577775 1.55247921 -0.08597358 1 6.99620360 2.38255524 -1.95473590 1 10.85390837 2.50750324 0.69466207 1 10.81236442 0.57593496 4.96432792 1 6.91161840 -1.45660323 6.56578112 1 3.09311283 -1.55926099 3.96474047 8 2.74673126 0.87821440 -3.14560437 6 -1.05193867 2.09134196 1.73173484 6 -1.82857833 1.78255431 4.23129303 6 -2.77312180 3.82223972 5.59991330 6 -2.94977990 6.19166919 4.47575880 6 -2.18324777 6.51363163 1.97683439 6 -1.23856975 4.47732973 0.61361348 1 -0.65089277 4.73808034 -1.33062998 1 -2.31792262 8.35514412 1.09213594 1 -3.68320796 7.78102751 5.53758443 1 -3.37499392 3.55528901 7.53849734 1 -1.70739044 -0.06198134 5.11567036 8 -1.72624843 -0.76239208 -1.83908628 1 -3.39156516 -1.04297177 -1.14905396 1 0.06786248 -1.78616639 1.47190051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.245628D+01 0.624324D+01 0.208252D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.245628D+01 0.624324D+01 0.208252D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.228637D+03 0.338805D+02 0.376971D+02 aniso 0.503534D+02 0.746160D+01 0.830215D+01 xx 0.234046D+03 0.346820D+02 0.385889D+02 yx -0.721342D+01 -0.106892D+01 -0.118933D+01 yy 0.201040D+03 0.297911D+02 0.331471D+02 zx 0.533909D+00 0.791171D-01 0.880297D-01 zy -0.122993D+02 -0.182256D+01 -0.202787D+01 zz 0.250825D+03 0.371684D+02 0.413554D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H12O2 benzoin K (PCM=ethanol)\\0,1\C,0.0959968057,0 .0411730239,-0.1043984996\C,0.0633059141,0.1456554283,1.4286131905\C,1 .3518501598,0.1065507306,2.184646639\C,2.6000380678,0.3236102933,1.589 3137996\C,3.759721889,0.2941523492,2.3557653236\C,3.6885160779,0.03882 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THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 10 hours 7 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 50 minutes 40.3 seconds. File lengths (MBytes): RWF= 664 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 07:02:20 2021.