Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556499/Gau-18959.inp" -scrdir="/scratch/webmo-13362/556499/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18960. 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 29-Dec-2020 ****************************************** %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=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ------------------------------- C9H10O2 ethyl benzoate in water ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 10 A16 11 D15 0 O 7 B18 8 A17 9 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51612 B2 1.095 B3 1.09472 B4 1.09472 B5 1.45004 B6 1.34596 B7 1.49086 B8 1.4025 B9 1.39316 B10 1.39826 B11 1.39793 B12 1.40301 B13 1.08417 B14 1.08619 B15 1.08647 B16 1.08617 B17 1.08502 B18 1.22083 B19 1.09422 B20 1.09422 A1 109.49783 A2 111.00255 A3 111.00255 A4 107.52711 A5 116.51218 A6 112.69236 A7 118.03612 A8 120.18883 A9 119.94388 A10 120.07149 A11 119.72245 A12 119.73322 A13 119.76847 A14 119.97401 A15 120.14387 A16 120.90865 A17 124.14953 A18 112.02674 A19 112.02674 D1 119.54095 D2 -119.54095 D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 60.76673 D18 -60.76673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 estimate D2E/DX2 ! ! R2 R(1,6) 1.45 estimate D2E/DX2 ! ! R3 R(1,20) 1.0942 estimate D2E/DX2 ! ! R4 R(1,21) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.095 estimate D2E/DX2 ! ! R6 R(2,4) 1.0947 estimate D2E/DX2 ! ! R7 R(2,5) 1.0947 estimate D2E/DX2 ! ! R8 R(6,7) 1.346 estimate D2E/DX2 ! ! R9 R(7,8) 1.4909 estimate D2E/DX2 ! ! R10 R(7,19) 1.2208 estimate D2E/DX2 ! ! R11 R(8,9) 1.4025 estimate D2E/DX2 ! ! R12 R(8,13) 1.403 estimate D2E/DX2 ! ! R13 R(9,10) 1.3932 estimate D2E/DX2 ! ! R14 R(9,18) 1.085 estimate D2E/DX2 ! ! R15 R(10,11) 1.3983 estimate D2E/DX2 ! ! R16 R(10,17) 1.0862 estimate D2E/DX2 ! ! R17 R(11,12) 1.3979 estimate D2E/DX2 ! ! R18 R(11,16) 1.0865 estimate D2E/DX2 ! ! R19 R(12,13) 1.3943 estimate D2E/DX2 ! ! R20 R(12,15) 1.0862 estimate D2E/DX2 ! ! R21 R(13,14) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.5271 estimate D2E/DX2 ! ! A2 A(2,1,20) 112.0267 estimate D2E/DX2 ! ! A3 A(2,1,21) 112.0267 estimate D2E/DX2 ! ! A4 A(6,1,20) 108.5877 estimate D2E/DX2 ! ! A5 A(6,1,21) 108.5877 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.9857 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4978 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.0025 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.0025 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.3166 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.3166 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.6237 estimate D2E/DX2 ! ! A13 A(1,6,7) 116.5122 estimate D2E/DX2 ! ! A14 A(6,7,8) 112.6924 estimate D2E/DX2 ! ! A15 A(6,7,19) 123.1581 estimate D2E/DX2 ! ! A16 A(8,7,19) 124.1495 estimate D2E/DX2 ! ! A17 A(7,8,9) 118.0361 estimate D2E/DX2 ! ! A18 A(7,8,13) 122.2414 estimate D2E/DX2 ! ! A19 A(9,8,13) 119.7224 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.1888 estimate D2E/DX2 ! ! A21 A(8,9,18) 118.9025 estimate D2E/DX2 ! ! A22 A(10,9,18) 120.9086 estimate D2E/DX2 ! ! A23 A(9,10,11) 119.9439 estimate D2E/DX2 ! ! A24 A(9,10,17) 119.9123 estimate D2E/DX2 ! ! A25 A(11,10,17) 120.1439 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0715 estimate D2E/DX2 ! ! A27 A(10,11,16) 119.974 estimate D2E/DX2 ! ! A28 A(12,11,16) 119.9545 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.1401 estimate D2E/DX2 ! ! A30 A(11,12,15) 120.0914 estimate D2E/DX2 ! ! A31 A(13,12,15) 119.7685 estimate D2E/DX2 ! ! A32 A(8,13,12) 119.9332 estimate D2E/DX2 ! ! A33 A(8,13,14) 119.7332 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.3336 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.459 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.459 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 60.7667 estimate D2E/DX2 ! ! D5 D(20,1,2,4) -179.6923 estimate D2E/DX2 ! ! D6 D(20,1,2,5) -58.7742 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -60.7667 estimate D2E/DX2 ! ! D8 D(21,1,2,4) 58.7742 estimate D2E/DX2 ! ! D9 D(21,1,2,5) 179.6923 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(20,1,6,7) -58.5904 estimate D2E/DX2 ! ! D12 D(21,1,6,7) 58.5904 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,19) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 0.0 estimate D2E/DX2 ! ! D17 D(19,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(19,7,8,13) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,18) 0.0 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(13,8,9,18) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,13,12) 180.0 estimate D2E/DX2 ! ! D24 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D29 D(18,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D33 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D37 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D41 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D42 D(15,12,13,14) 0.0 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= 107 maximum allowed number of steps= 126. 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 1.516117 3 1 0 1.032203 0.000000 1.881595 4 1 0 -0.503890 0.889139 1.908476 5 1 0 -0.503890 -0.889139 1.908476 6 8 0 -1.382720 0.000000 -0.436689 7 6 0 -1.592928 0.000000 -1.766133 8 6 0 -3.041327 0.000000 -2.119410 9 6 0 -3.388426 0.000000 -3.478276 10 6 0 -4.728552 0.000000 -3.859009 11 6 0 -5.731046 0.000000 -2.884258 12 6 0 -5.389906 0.000000 -1.528591 13 6 0 -4.049692 0.000000 -1.143898 14 1 0 -3.781572 0.000000 -0.093404 15 1 0 -6.168396 0.000000 -0.771119 16 1 0 -6.776316 0.000000 -3.180628 17 1 0 -4.992281 0.000000 -4.912674 18 1 0 -2.597889 0.000000 -4.221453 19 8 0 -0.687718 0.000000 -2.585293 20 1 0 0.495375 -0.885161 -0.410375 21 1 0 0.495375 0.885161 -0.410375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516117 0.000000 3 H 2.146123 1.094997 0.000000 4 H 2.164891 1.094723 1.775070 0.000000 5 H 2.164891 1.094723 1.775070 1.778278 0.000000 6 O 1.450039 2.392774 3.347581 2.657576 2.657576 7 C 2.378371 3.648367 4.494134 3.934377 3.934377 8 C 3.706962 4.739908 5.709789 4.842832 4.842832 9 C 4.855907 6.035345 6.947674 6.174804 6.174804 10 C 6.103372 7.158993 8.132702 7.204320 7.204320 11 C 6.415905 7.225523 8.273748 7.147309 7.147309 12 C 5.602471 6.190422 7.271372 6.039632 6.039632 13 C 4.208148 4.845171 5.914327 4.762380 4.762380 14 H 3.782725 4.109847 5.203177 3.942245 3.942245 15 H 6.216408 6.578796 7.673690 6.329093 6.329093 16 H 7.485643 8.244869 9.305863 8.126062 8.126062 17 H 7.004087 8.139546 9.080556 8.213666 8.213666 18 H 4.956783 6.298312 7.101040 6.538458 6.538458 19 O 2.675200 4.158668 4.786567 4.584574 4.584574 20 H 1.094218 2.177217 2.514920 3.086056 2.524998 21 H 1.094218 2.177217 2.514920 2.524998 3.086056 6 7 8 9 10 6 O 0.000000 7 C 1.345960 0.000000 8 C 2.362737 1.490860 0.000000 9 C 3.643364 2.480976 1.402495 0.000000 10 C 4.786111 3.769916 2.423413 1.393161 0.000000 11 C 4.989843 4.286516 2.796351 2.416759 1.398261 12 C 4.153286 3.804401 2.421754 2.794136 2.422445 13 C 2.759145 2.534337 1.403005 2.426230 2.798693 14 H 2.423290 2.754666 2.157003 3.407627 3.882854 15 H 4.797347 4.682409 3.405356 3.880326 3.407084 16 H 6.051452 5.372923 3.882824 3.400940 2.157206 17 H 5.750075 4.632096 3.407131 2.151708 1.086168 18 H 3.975056 2.653025 2.148307 1.085017 2.161270 19 O 2.258213 1.220831 2.399275 2.844510 4.236825 20 H 2.076401 2.642461 4.026484 5.027865 6.321867 21 H 2.076401 2.642461 4.026484 5.027865 6.321867 11 12 13 14 15 11 C 0.000000 12 C 1.397931 0.000000 13 C 2.419877 1.394332 0.000000 14 H 3.404308 2.155574 1.084171 0.000000 15 H 2.157923 1.086191 2.151248 2.481174 0.000000 16 H 1.086473 2.156701 3.403344 4.301098 2.485016 17 H 2.158760 3.407363 3.884861 4.969022 4.305313 18 H 3.406577 3.879029 3.402805 4.294403 4.965212 19 O 5.052181 4.819460 3.657935 3.972587 5.773132 20 H 6.758101 6.055613 4.688198 4.379070 6.731975 21 H 6.758101 6.055613 4.688198 4.379070 6.731975 16 17 18 19 20 16 H 0.000000 17 H 2.486516 0.000000 18 H 4.306108 2.492167 0.000000 19 O 6.117634 4.893461 2.515109 0.000000 20 H 7.831686 7.153221 4.987596 2.629351 0.000000 21 H 7.831686 7.153221 4.987596 2.629351 1.770322 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074130 -2.823437 0.000000 2 6 0 0.134786 -4.013497 0.000000 3 1 0 0.718563 -4.939900 0.000000 4 1 0 -0.503832 -4.009279 0.889139 5 1 0 -0.503832 -4.009279 -0.889139 6 8 0 0.259339 -1.623967 0.000000 7 6 0 0.918025 -0.450195 0.000000 8 6 0 0.000000 0.724494 0.000000 9 6 0 0.569464 2.006174 0.000000 10 6 0 -0.246562 3.135332 0.000000 11 6 0 -1.637388 2.991329 0.000000 12 6 0 -2.209548 1.715851 0.000000 13 6 0 -1.395906 0.583531 0.000000 14 1 0 -1.836305 -0.407163 0.000000 15 1 0 -3.289924 1.603612 0.000000 16 1 0 -2.274239 3.871582 0.000000 17 1 0 0.199248 4.125794 0.000000 18 1 0 1.650440 2.099729 0.000000 19 8 0 2.136089 -0.368047 0.000000 20 1 0 1.717226 -2.808238 -0.885161 21 1 0 1.717226 -2.808238 0.885161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7412161 0.6050131 0.4987276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.9935646508 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 21. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.50D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1063 379. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1749 722. Error on total polarization charges = 0.01569 SCF Done: E(RB3LYP) = -499.606644543 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0044 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17722 -19.12146 -10.31434 -10.23215 -10.20102 Alpha occ. eigenvalues -- -10.19228 -10.19127 -10.19110 -10.18777 -10.18770 Alpha occ. eigenvalues -- -10.16845 -1.11570 -1.02800 -0.87455 -0.79425 Alpha occ. eigenvalues -- -0.76508 -0.76102 -0.67106 -0.62720 -0.61497 Alpha occ. eigenvalues -- -0.57687 -0.54819 -0.50251 -0.50139 -0.48341 Alpha occ. eigenvalues -- -0.46133 -0.45575 -0.43712 -0.43665 -0.41215 Alpha occ. eigenvalues -- -0.39855 -0.38441 -0.37172 -0.36595 -0.36547 Alpha occ. eigenvalues -- -0.35581 -0.31731 -0.29525 -0.27305 -0.27161 Alpha virt. eigenvalues -- -0.06500 -0.02791 0.00151 0.01435 0.02274 Alpha virt. eigenvalues -- 0.03175 0.03321 0.03625 0.03952 0.04841 Alpha virt. eigenvalues -- 0.05750 0.05777 0.06121 0.07086 0.07963 Alpha virt. eigenvalues -- 0.08322 0.08807 0.08919 0.09960 0.11267 Alpha virt. eigenvalues -- 0.12048 0.12745 0.13511 0.13600 0.13641 Alpha virt. eigenvalues -- 0.14250 0.14814 0.15311 0.16037 0.16679 Alpha virt. eigenvalues -- 0.17604 0.17736 0.18004 0.18832 0.19452 Alpha virt. eigenvalues -- 0.19784 0.20157 0.20391 0.20399 0.21036 Alpha virt. eigenvalues -- 0.21493 0.22245 0.22875 0.23143 0.23360 Alpha virt. eigenvalues -- 0.24570 0.24987 0.26442 0.26673 0.27122 Alpha virt. eigenvalues -- 0.27344 0.27852 0.28629 0.28960 0.29284 Alpha virt. eigenvalues -- 0.30317 0.30668 0.30921 0.32642 0.33433 Alpha virt. eigenvalues -- 0.35111 0.36893 0.37319 0.39469 0.40056 Alpha virt. eigenvalues -- 0.43410 0.44066 0.45046 0.45333 0.47399 Alpha virt. eigenvalues -- 0.49193 0.49473 0.49776 0.50572 0.51304 Alpha virt. eigenvalues -- 0.52148 0.52251 0.52791 0.53440 0.54914 Alpha virt. eigenvalues -- 0.56005 0.56789 0.57573 0.58217 0.59348 Alpha virt. eigenvalues -- 0.60184 0.60209 0.61350 0.61985 0.62440 Alpha virt. eigenvalues -- 0.63912 0.64535 0.65351 0.66048 0.66542 Alpha virt. eigenvalues -- 0.67514 0.68348 0.69993 0.70893 0.71192 Alpha virt. eigenvalues -- 0.72011 0.73260 0.75000 0.75014 0.75935 Alpha virt. eigenvalues -- 0.77406 0.79466 0.79488 0.79585 0.80572 Alpha virt. eigenvalues -- 0.81856 0.82464 0.82911 0.83883 0.85620 Alpha virt. eigenvalues -- 0.87228 0.89574 0.89970 0.92361 0.93508 Alpha virt. eigenvalues -- 0.93798 0.96926 0.98735 1.00731 1.00820 Alpha virt. eigenvalues -- 1.04224 1.04386 1.07438 1.10532 1.11410 Alpha virt. eigenvalues -- 1.12625 1.12755 1.15119 1.15621 1.16789 Alpha virt. eigenvalues -- 1.18040 1.19947 1.21010 1.21913 1.22250 Alpha virt. eigenvalues -- 1.24003 1.25218 1.27010 1.27508 1.29980 Alpha virt. eigenvalues -- 1.32421 1.32454 1.32471 1.33116 1.34333 Alpha virt. eigenvalues -- 1.35646 1.38534 1.43737 1.45274 1.46246 Alpha virt. eigenvalues -- 1.47983 1.49665 1.51201 1.52238 1.54299 Alpha virt. eigenvalues -- 1.55899 1.57131 1.57225 1.60165 1.63024 Alpha virt. eigenvalues -- 1.64458 1.67269 1.70650 1.71832 1.73747 Alpha virt. eigenvalues -- 1.75480 1.77117 1.77582 1.79363 1.81149 Alpha virt. eigenvalues -- 1.86376 1.88056 1.91208 1.95117 1.97211 Alpha virt. eigenvalues -- 2.00634 2.03942 2.10389 2.12842 2.13478 Alpha virt. eigenvalues -- 2.17543 2.18493 2.20782 2.21334 2.22652 Alpha virt. eigenvalues -- 2.29056 2.30778 2.32515 2.33087 2.36419 Alpha virt. eigenvalues -- 2.38615 2.38985 2.46443 2.48434 2.52417 Alpha virt. eigenvalues -- 2.55953 2.59208 2.63072 2.64525 2.65748 Alpha virt. eigenvalues -- 2.66197 2.66408 2.69187 2.71715 2.72637 Alpha virt. eigenvalues -- 2.74171 2.75752 2.76197 2.77010 2.79474 Alpha virt. eigenvalues -- 2.81480 2.82600 2.82965 2.85211 2.88249 Alpha virt. eigenvalues -- 2.90287 2.92606 2.96944 3.07806 3.08062 Alpha virt. eigenvalues -- 3.09688 3.10464 3.11772 3.13696 3.17326 Alpha virt. eigenvalues -- 3.19402 3.20454 3.23593 3.25357 3.28588 Alpha virt. eigenvalues -- 3.28832 3.29404 3.29841 3.30123 3.33412 Alpha virt. eigenvalues -- 3.35046 3.37046 3.38793 3.39448 3.41925 Alpha virt. eigenvalues -- 3.42294 3.43025 3.43161 3.44797 3.45742 Alpha virt. eigenvalues -- 3.49066 3.53480 3.53930 3.55207 3.56249 Alpha virt. eigenvalues -- 3.56271 3.58283 3.58810 3.60754 3.62082 Alpha virt. eigenvalues -- 3.63081 3.65244 3.69253 3.72089 3.74366 Alpha virt. eigenvalues -- 3.75144 3.75456 3.78749 3.84216 3.86635 Alpha virt. eigenvalues -- 3.89087 3.89474 3.93213 3.94913 3.96485 Alpha virt. eigenvalues -- 4.02067 4.06591 4.09526 4.14698 4.18652 Alpha virt. eigenvalues -- 4.19434 4.22178 4.22847 4.49358 4.51557 Alpha virt. eigenvalues -- 4.54653 4.63175 4.80436 4.86311 4.99541 Alpha virt. eigenvalues -- 5.05867 5.27101 5.32208 5.44201 5.85501 Alpha virt. eigenvalues -- 6.10518 6.76458 6.89461 6.93202 7.00498 Alpha virt. eigenvalues -- 7.05409 7.10921 7.22511 7.27555 7.46985 Alpha virt. eigenvalues -- 7.53137 23.68554 23.91459 23.94529 23.98473 Alpha virt. eigenvalues -- 24.01927 24.04747 24.12508 24.12749 24.21527 Alpha virt. eigenvalues -- 50.01015 50.05501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154983 0.083634 -0.047170 -0.036510 -0.036510 0.194785 2 C 0.083634 5.283055 0.409307 0.419643 0.419643 -0.076252 3 H -0.047170 0.409307 0.535764 -0.025161 -0.025161 0.010673 4 H -0.036510 0.419643 -0.025161 0.549279 -0.033398 0.000161 5 H -0.036510 0.419643 -0.025161 -0.033398 0.549279 0.000161 6 O 0.194785 -0.076252 0.010673 0.000161 0.000161 8.503196 7 C 0.029472 0.106207 0.004700 -0.007393 -0.007393 0.217500 8 C -0.277072 -0.088255 0.002540 0.005687 0.005687 -0.304740 9 C -0.009006 0.017528 0.000107 0.000360 0.000360 -0.118280 10 C -0.001229 -0.003521 0.000020 -0.000075 -0.000075 -0.018231 11 C -0.005209 0.003575 -0.000019 0.000048 0.000048 0.004718 12 C 0.000454 -0.005637 0.000116 -0.000853 -0.000853 0.113409 13 C 0.006678 0.022139 -0.001047 -0.002620 -0.002620 0.120658 14 H 0.000615 -0.000146 -0.000011 0.000055 0.000055 0.004154 15 H 0.000119 -0.000022 -0.000000 0.000000 0.000000 -0.000029 16 H 0.000016 -0.000005 0.000000 0.000000 0.000000 0.000007 17 H 0.000045 0.000005 -0.000000 -0.000000 -0.000000 0.000035 18 H 0.000664 -0.000054 -0.000000 0.000000 0.000000 0.000257 19 O -0.056738 -0.000107 0.000438 -0.000141 -0.000141 -0.091726 20 H 0.427066 -0.032126 -0.003219 0.006550 -0.007335 -0.039533 21 H 0.427066 -0.032126 -0.003219 -0.007335 0.006550 -0.039533 7 8 9 10 11 12 1 C 0.029472 -0.277072 -0.009006 -0.001229 -0.005209 0.000454 2 C 0.106207 -0.088255 0.017528 -0.003521 0.003575 -0.005637 3 H 0.004700 0.002540 0.000107 0.000020 -0.000019 0.000116 4 H -0.007393 0.005687 0.000360 -0.000075 0.000048 -0.000853 5 H -0.007393 0.005687 0.000360 -0.000075 0.000048 -0.000853 6 O 0.217500 -0.304740 -0.118280 -0.018231 0.004718 0.113409 7 C 7.241034 -2.607338 0.856710 -0.274997 0.048195 -0.176441 8 C -2.607338 8.833304 -0.861917 0.544106 -0.447158 0.242327 9 C 0.856710 -0.861917 7.150106 -0.541348 0.301366 -0.549586 10 C -0.274997 0.544106 -0.541348 5.841515 0.193714 0.452589 11 C 0.048195 -0.447158 0.301366 0.193714 5.240939 0.200376 12 C -0.176441 0.242327 -0.549586 0.452589 0.200376 6.917042 13 C 0.083957 -0.116310 -0.276315 -0.306211 0.181939 -1.275868 14 H -0.013435 -0.086937 0.001173 -0.006342 0.025750 -0.068934 15 H 0.000875 0.028233 -0.003607 0.022544 -0.079202 0.451668 16 H 0.000067 -0.003532 0.021632 -0.073532 0.452165 -0.070811 17 H 0.005947 0.017492 -0.050164 0.434886 -0.077988 0.020386 18 H -0.008544 -0.109624 0.482378 -0.053785 0.032645 -0.013254 19 O 0.368108 0.031743 -0.105511 0.020968 -0.004441 0.018564 20 H -0.018210 0.019227 0.001011 -0.000378 0.000093 -0.001184 21 H -0.018210 0.019227 0.001011 -0.000378 0.000093 -0.001184 13 14 15 16 17 18 1 C 0.006678 0.000615 0.000119 0.000016 0.000045 0.000664 2 C 0.022139 -0.000146 -0.000022 -0.000005 0.000005 -0.000054 3 H -0.001047 -0.000011 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.002620 0.000055 0.000000 0.000000 -0.000000 0.000000 5 H -0.002620 0.000055 0.000000 0.000000 -0.000000 0.000000 6 O 0.120658 0.004154 -0.000029 0.000007 0.000035 0.000257 7 C 0.083957 -0.013435 0.000875 0.000067 0.005947 -0.008544 8 C -0.116310 -0.086937 0.028233 -0.003532 0.017492 -0.109624 9 C -0.276315 0.001173 -0.003607 0.021632 -0.050164 0.482378 10 C -0.306211 -0.006342 0.022544 -0.073532 0.434886 -0.053785 11 C 0.181939 0.025750 -0.079202 0.452165 -0.077988 0.032645 12 C -1.275868 -0.068934 0.451668 -0.070811 0.020386 -0.013254 13 C 7.448439 0.488855 -0.076785 0.017203 -0.006653 0.007541 14 H 0.488855 0.530359 -0.004987 -0.000307 0.000077 -0.000323 15 H -0.076785 -0.004987 0.552114 -0.004977 -0.000321 0.000084 16 H 0.017203 -0.000307 -0.004977 0.551390 -0.004951 -0.000306 17 H -0.006653 0.000077 -0.000321 -0.004951 0.551983 -0.004950 18 H 0.007541 -0.000323 0.000084 -0.000306 -0.004950 0.531008 19 O 0.025419 -0.000037 0.000019 -0.000001 0.000007 0.009425 20 H -0.005056 -0.000027 0.000000 -0.000000 0.000000 0.000012 21 H -0.005056 -0.000027 0.000000 -0.000000 0.000000 0.000012 19 20 21 1 C -0.056738 0.427066 0.427066 2 C -0.000107 -0.032126 -0.032126 3 H 0.000438 -0.003219 -0.003219 4 H -0.000141 0.006550 -0.007335 5 H -0.000141 -0.007335 0.006550 6 O -0.091726 -0.039533 -0.039533 7 C 0.368108 -0.018210 -0.018210 8 C 0.031743 0.019227 0.019227 9 C -0.105511 0.001011 0.001011 10 C 0.020968 -0.000378 -0.000378 11 C -0.004441 0.000093 0.000093 12 C 0.018564 -0.001184 -0.001184 13 C 0.025419 -0.005056 -0.005056 14 H -0.000037 -0.000027 -0.000027 15 H 0.000019 0.000000 0.000000 16 H -0.000001 -0.000000 -0.000000 17 H 0.000007 0.000000 0.000000 18 H 0.009425 0.000012 0.000012 19 O 8.326071 -0.000304 -0.000304 20 H -0.000304 0.557368 -0.042443 21 H -0.000304 -0.042443 0.557368 Mulliken charges: 1 1 C 0.143846 2 C -0.526484 3 H 0.141340 4 H 0.131703 5 H 0.131703 6 O -0.481388 7 C 0.169192 8 C 1.153308 9 C -0.318006 10 C -0.230240 11 C -0.071646 12 C -0.252325 13 C -0.328285 14 H 0.130420 15 H 0.114275 16 H 0.115943 17 H 0.114163 18 H 0.126817 19 O -0.541309 20 H 0.138487 21 H 0.138487 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.420820 2 C -0.121738 6 O -0.481388 7 C 0.169192 8 C 1.153308 9 C -0.191189 10 C -0.116077 11 C 0.044297 12 C -0.138050 13 C -0.197865 19 O -0.541309 Electronic spatial extent (au): = 2205.9301 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8712 Y= -0.5896 Z= -0.0000 Tot= 2.9311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1888 YY= -47.6793 ZZ= -67.5456 XY= -3.6476 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3842 YY= 13.1253 ZZ= -6.7410 XY= -3.6476 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0025 YYY= -14.0025 ZZZ= -0.0000 XYY= 7.8937 XXY= 5.1802 XXZ= 0.0000 XZZ= 7.4520 YZZ= -14.2337 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.9263 YYYY= -1926.9564 ZZZZ= -88.4794 XXXY= 237.9743 XXXZ= 0.0000 YYYX= 189.0513 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.5376 XXZZ= -141.8779 YYZZ= -401.2031 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 92.7203 N-N= 5.709935646508D+02 E-N=-2.307178370508D+03 KE= 4.974089712911D+02 Symmetry A' KE= 4.785433770573D+02 Symmetry A" KE= 1.886559423385D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003391786 -0.000000000 0.001376401 2 6 -0.000193157 -0.000000000 0.000034103 3 1 -0.001975311 -0.000000000 -0.000866739 4 1 0.001124423 -0.001631893 -0.000725974 5 1 0.001124423 0.001631893 -0.000725974 6 8 -0.000276314 -0.000000000 -0.005357856 7 6 0.004360004 -0.000000000 -0.000979626 8 6 -0.002194881 -0.000000000 -0.001798296 9 6 -0.001950987 -0.000000000 0.001908512 10 6 0.000618425 -0.000000000 0.002309580 11 6 0.002366549 0.000000000 0.000764711 12 6 0.001637222 0.000000000 -0.001685599 13 6 -0.000358714 -0.000000000 -0.002449062 14 1 -0.000763567 -0.000000000 -0.002016291 15 1 0.001514678 0.000000000 -0.001562450 16 1 0.002066887 -0.000000000 0.000593052 17 1 0.000462607 0.000000000 0.002124806 18 1 -0.001779101 0.000000000 0.001186043 19 8 -0.006399187 -0.000000000 0.005784636 20 1 -0.001387893 0.001555853 0.001043012 21 1 -0.001387893 -0.001555853 0.001043012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006399187 RMS 0.001883055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008626175 RMS 0.001685723 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00553 0.00887 0.01030 0.01386 0.01698 Eigenvalues --- 0.02063 0.02102 0.02114 0.02114 0.02131 Eigenvalues --- 0.02134 0.02143 0.02151 0.02407 0.05360 Eigenvalues --- 0.05645 0.05646 0.05829 0.11253 0.13581 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21937 0.22000 Eigenvalues --- 0.22000 0.23480 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30744 0.33355 0.34242 0.34272 Eigenvalues --- 0.34272 0.34330 0.34330 0.35223 0.35257 Eigenvalues --- 0.35259 0.35395 0.35495 0.38240 0.41545 Eigenvalues --- 0.41930 0.45417 0.45588 0.46125 0.46681 Eigenvalues --- 0.55890 0.95016 RFO step: Lambda=-5.66162891D-04 EMin= 5.52754020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00629329 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 7.08D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86505 -0.00229 0.00000 -0.00742 -0.00742 2.85762 R2 2.74018 0.00102 0.00000 0.00266 0.00266 2.74284 R3 2.06777 -0.00228 0.00000 -0.00662 -0.00662 2.06115 R4 2.06777 -0.00228 0.00000 -0.00662 -0.00662 2.06115 R5 2.06924 -0.00215 0.00000 -0.00627 -0.00627 2.06297 R6 2.06873 -0.00210 0.00000 -0.00613 -0.00613 2.06260 R7 2.06873 -0.00210 0.00000 -0.00613 -0.00613 2.06260 R8 2.54350 -0.00407 0.00000 -0.00727 -0.00727 2.53623 R9 2.81732 -0.00142 0.00000 -0.00426 -0.00426 2.81306 R10 2.30704 -0.00863 0.00000 -0.00907 -0.00907 2.29796 R11 2.65033 -0.00422 0.00000 -0.00927 -0.00927 2.64106 R12 2.65130 -0.00437 0.00000 -0.00962 -0.00962 2.64167 R13 2.63269 -0.00451 0.00000 -0.00963 -0.00963 2.62307 R14 2.05038 -0.00211 0.00000 -0.00595 -0.00595 2.04444 R15 2.64233 -0.00470 0.00000 -0.01026 -0.01026 2.63207 R16 2.05256 -0.00217 0.00000 -0.00616 -0.00616 2.04641 R17 2.64171 -0.00483 0.00000 -0.01056 -0.01056 2.63115 R18 2.05314 -0.00215 0.00000 -0.00609 -0.00609 2.04704 R19 2.63491 -0.00452 0.00000 -0.00970 -0.00970 2.62520 R20 2.05260 -0.00217 0.00000 -0.00616 -0.00616 2.04644 R21 2.04879 -0.00214 0.00000 -0.00603 -0.00603 2.04276 A1 1.87670 0.00075 0.00000 0.00269 0.00269 1.87939 A2 1.95524 -0.00027 0.00000 -0.00127 -0.00127 1.95397 A3 1.95524 -0.00027 0.00000 -0.00127 -0.00127 1.95397 A4 1.89521 -0.00033 0.00000 -0.00229 -0.00229 1.89292 A5 1.89521 -0.00033 0.00000 -0.00229 -0.00229 1.89292 A6 1.88471 0.00042 0.00000 0.00425 0.00425 1.88895 A7 1.91110 -0.00030 0.00000 -0.00267 -0.00267 1.90843 A8 1.93736 0.00010 0.00000 0.00103 0.00102 1.93838 A9 1.93736 0.00010 0.00000 0.00103 0.00102 1.93838 A10 1.89048 0.00002 0.00000 -0.00060 -0.00060 1.88988 A11 1.89048 0.00002 0.00000 -0.00060 -0.00060 1.88988 A12 1.89584 0.00005 0.00000 0.00177 0.00177 1.89761 A13 2.03352 0.00144 0.00000 0.00577 0.00577 2.03929 A14 1.96685 0.00086 0.00000 0.00342 0.00342 1.97027 A15 2.14951 -0.00042 0.00000 -0.00169 -0.00169 2.14783 A16 2.16682 -0.00043 0.00000 -0.00173 -0.00173 2.16509 A17 2.06012 0.00094 0.00000 0.00369 0.00369 2.06381 A18 2.13352 -0.00055 0.00000 -0.00226 -0.00225 2.13126 A19 2.08955 -0.00040 0.00000 -0.00144 -0.00144 2.08811 A20 2.09769 0.00007 0.00000 0.00041 0.00041 2.09810 A21 2.07524 0.00033 0.00000 0.00206 0.00206 2.07730 A22 2.11025 -0.00040 0.00000 -0.00247 -0.00247 2.10778 A23 2.09342 0.00010 0.00000 0.00037 0.00037 2.09378 A24 2.09286 0.00002 0.00000 0.00025 0.00025 2.09311 A25 2.09691 -0.00012 0.00000 -0.00062 -0.00062 2.09629 A26 2.09564 -0.00001 0.00000 -0.00029 -0.00029 2.09535 A27 2.09394 0.00001 0.00000 0.00019 0.00019 2.09413 A28 2.09360 -0.00000 0.00000 0.00010 0.00010 2.09370 A29 2.09684 0.00003 0.00000 -0.00001 -0.00001 2.09683 A30 2.09599 -0.00008 0.00000 -0.00040 -0.00040 2.09559 A31 2.09035 0.00005 0.00000 0.00041 0.00041 2.09076 A32 2.09323 0.00020 0.00000 0.00096 0.00096 2.09419 A33 2.08974 0.00015 0.00000 0.00106 0.00106 2.09080 A34 2.10022 -0.00035 0.00000 -0.00202 -0.00202 2.09820 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05521 -0.00010 0.00000 -0.00182 -0.00182 -1.05703 D3 1.05521 0.00010 0.00000 0.00182 0.00182 1.05703 D4 1.06058 0.00008 0.00000 0.00184 0.00184 1.06242 D5 -3.13622 -0.00002 0.00000 0.00002 0.00002 -3.13620 D6 -1.02580 0.00018 0.00000 0.00366 0.00366 -1.02214 D7 -1.06058 -0.00008 0.00000 -0.00184 -0.00184 -1.06242 D8 1.02580 -0.00018 0.00000 -0.00366 -0.00366 1.02214 D9 3.13622 0.00002 0.00000 -0.00002 -0.00002 3.13620 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02260 -0.00007 0.00000 -0.00127 -0.00127 -1.02386 D12 1.02260 0.00007 0.00000 0.00127 0.00127 1.02386 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008626 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.021192 0.001800 NO RMS Displacement 0.006296 0.001200 NO Predicted change in Energy=-2.834712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002068 0.000000 0.001166 2 6 0 -0.004127 0.000000 1.513354 3 1 0 1.025422 0.000000 1.876382 4 1 0 -0.505247 0.887069 1.904912 5 1 0 -0.505247 -0.887069 1.904912 6 8 0 -1.384350 0.000000 -0.441550 7 6 0 -1.596231 0.000000 -1.766834 8 6 0 -3.041837 0.000000 -2.122038 9 6 0 -3.390417 0.000000 -3.475460 10 6 0 -4.726242 0.000000 -3.852689 11 6 0 -5.723665 0.000000 -2.880510 12 6 0 -5.381861 0.000000 -1.530772 13 6 0 -4.046005 0.000000 -1.149512 14 1 0 -3.779204 0.000000 -0.101972 15 1 0 -6.157181 0.000000 -0.774717 16 1 0 -6.766247 0.000000 -3.174535 17 1 0 -4.991103 0.000000 -4.902710 18 1 0 -2.605183 0.000000 -4.219670 19 8 0 -0.694605 0.000000 -2.582798 20 1 0 0.490901 -0.883685 -0.405941 21 1 0 0.490901 0.883685 -0.405941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512189 0.000000 3 H 2.138263 1.091678 0.000000 4 H 2.159706 1.091481 1.769365 0.000000 5 H 2.159706 1.091481 1.769365 1.774138 0.000000 6 O 1.451448 2.393045 3.343622 2.658119 2.658119 7 C 2.380584 3.646152 4.488439 3.931775 3.931775 8 C 3.707855 4.737484 5.703504 4.841230 4.841230 9 C 4.854672 6.029530 6.938433 6.169239 6.169239 10 C 6.096722 7.147922 8.118121 7.194002 7.194002 11 C 6.406304 7.212431 8.257009 7.135758 7.135758 12 C 5.593657 6.179540 7.256856 6.030935 6.030935 13 C 4.204460 4.840209 5.905540 4.759555 4.759555 14 H 3.778544 4.106152 5.195990 3.941227 3.941227 15 H 6.203823 6.564704 7.656247 6.317568 6.317568 16 H 7.472563 8.228157 9.285573 8.110968 8.110968 17 H 6.995604 8.126242 9.063921 8.200825 8.200825 18 H 4.958998 6.295478 7.095289 6.535069 6.535069 19 O 2.675160 4.153941 4.779412 4.578460 4.578460 20 H 1.090713 2.170172 2.505117 3.076999 2.516419 21 H 1.090713 2.170172 2.505117 2.516419 3.076999 6 7 8 9 10 6 O 0.000000 7 C 1.342114 0.000000 8 C 2.360360 1.488606 0.000000 9 C 3.637158 2.477602 1.397591 0.000000 10 C 4.775365 3.761351 2.415031 1.388067 0.000000 11 C 4.977769 4.275043 2.787021 2.407906 1.392834 12 C 4.143247 3.792983 2.413568 2.783462 2.412703 13 C 2.754199 2.526357 1.397913 2.416574 2.787452 14 H 2.418809 2.745385 2.150437 3.395818 3.868431 15 H 4.784445 4.667608 3.394208 3.866393 3.394333 16 H 6.036060 5.358236 3.870269 3.389216 2.149770 17 H 5.736778 4.621567 3.395847 2.144584 1.082911 18 H 3.970468 2.652242 2.142598 1.081869 2.152572 19 O 2.249599 1.216030 2.392028 2.839762 4.226905 20 H 2.073339 2.643680 4.025683 5.026676 6.315026 21 H 2.073339 2.643680 4.025683 5.026676 6.315026 11 12 13 14 15 11 C 0.000000 12 C 1.392345 0.000000 13 C 2.410581 1.389198 0.000000 14 H 3.391342 2.147086 1.080982 0.000000 15 H 2.149953 1.082931 2.144187 2.471308 0.000000 16 H 1.083248 2.149066 3.391230 4.285215 2.475901 17 H 2.150800 3.394505 3.870363 4.951342 4.289530 18 H 3.393859 3.865244 3.391436 4.281794 4.948170 19 O 5.037865 4.803866 3.645023 3.958441 5.754034 20 H 6.747238 6.044458 4.681592 4.371166 6.716688 21 H 6.747238 6.044458 4.681592 4.371166 6.716688 16 17 18 19 20 16 H 0.000000 17 H 2.477443 0.000000 18 H 4.290310 2.481766 0.000000 19 O 6.100409 4.882816 2.515881 0.000000 20 H 7.817430 7.145222 4.991108 2.631545 0.000000 21 H 7.817430 7.145222 4.991108 2.631545 1.767370 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076558 -2.821506 -0.000000 2 6 0 0.140039 -4.008791 -0.000000 3 1 0 0.724811 -4.930639 -0.000000 4 1 0 -0.495913 -4.006737 0.887069 5 1 0 -0.495913 -4.006737 -0.887069 6 8 0 0.263810 -1.618949 -0.000000 7 6 0 0.916624 -0.446300 -0.000000 8 6 0 0.000000 0.726622 0.000000 9 6 0 0.562766 2.005901 0.000000 10 6 0 -0.253955 3.128264 0.000000 11 6 0 -1.638960 2.980795 0.000000 12 6 0 -2.204774 1.708601 0.000000 13 6 0 -1.390521 0.583051 0.000000 14 1 0 -1.828454 -0.405249 0.000000 15 1 0 -3.281591 1.593690 0.000000 16 1 0 -2.276635 3.856465 0.000000 17 1 0 0.187037 4.117315 0.000000 18 1 0 1.640052 2.105373 0.000000 19 8 0 2.129754 -0.362388 -0.000000 20 1 0 1.715717 -2.806300 -0.883685 21 1 0 1.715717 -2.806300 0.883685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7588638 0.6069105 0.5005878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.3778318071 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 21. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.46D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/556499/Gau-18960.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000852 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") 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') 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= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1079 318. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1336 92. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -499.606922645 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981113 0.000000000 0.000338505 2 6 -0.000371659 0.000000000 -0.000193770 3 1 0.000073304 0.000000000 -0.000019792 4 1 0.000074129 -0.000011023 0.000072730 5 1 0.000074129 0.000011023 0.000072730 6 8 -0.000823219 0.000000000 -0.001133938 7 6 0.001633331 0.000000000 0.001009140 8 6 -0.000121408 0.000000000 -0.000262686 9 6 0.000253967 0.000000000 0.000138033 10 6 -0.000039093 0.000000000 -0.000285830 11 6 -0.000356139 0.000000000 -0.000049818 12 6 -0.000310066 0.000000000 0.000241614 13 6 0.000166210 0.000000000 0.000116623 14 1 -0.000030708 0.000000000 0.000123428 15 1 -0.000086407 0.000000000 0.000088522 16 1 -0.000115380 -0.000000000 -0.000043854 17 1 -0.000009225 -0.000000000 -0.000119570 18 1 0.000018062 0.000000000 -0.000180556 19 8 -0.000602312 0.000000000 0.000114226 20 1 -0.000204313 -0.000025613 -0.000012868 21 1 -0.000204313 0.000025613 -0.000012868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633331 RMS 0.000357696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943236 RMS 0.000190471 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-04 DEPred=-2.83D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.0454D-01 1.1100D-01 Trust test= 9.81D-01 RLast= 3.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00887 0.01030 0.01386 0.01697 Eigenvalues --- 0.02063 0.02102 0.02114 0.02114 0.02131 Eigenvalues --- 0.02134 0.02143 0.02151 0.02407 0.05356 Eigenvalues --- 0.05598 0.05639 0.05846 0.11275 0.13589 Eigenvalues --- 0.15927 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21875 0.21999 Eigenvalues --- 0.22000 0.23421 0.24779 0.25000 0.25000 Eigenvalues --- 0.25170 0.30642 0.33230 0.34230 0.34272 Eigenvalues --- 0.34294 0.34323 0.34330 0.35233 0.35258 Eigenvalues --- 0.35333 0.35453 0.35735 0.38103 0.41524 Eigenvalues --- 0.41902 0.45409 0.46088 0.46185 0.49659 Eigenvalues --- 0.55078 0.93358 RFO step: Lambda=-9.17828793D-06 EMin= 5.52754020D-03 Quartic linear search produced a step of -0.02088. Iteration 1 RMS(Cart)= 0.00081029 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.57D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85762 -0.00007 0.00015 -0.00050 -0.00034 2.85728 R2 2.74284 0.00048 -0.00006 0.00132 0.00127 2.74411 R3 2.06115 -0.00007 0.00014 -0.00044 -0.00030 2.06085 R4 2.06115 -0.00007 0.00014 -0.00044 -0.00030 2.06085 R5 2.06297 0.00006 0.00013 -0.00006 0.00008 2.06305 R6 2.06260 -0.00002 0.00013 -0.00028 -0.00015 2.06245 R7 2.06260 -0.00002 0.00013 -0.00028 -0.00015 2.06245 R8 2.53623 -0.00094 0.00015 -0.00192 -0.00177 2.53446 R9 2.81306 0.00067 0.00009 0.00180 0.00189 2.81495 R10 2.29796 -0.00052 0.00019 -0.00088 -0.00069 2.29728 R11 2.64106 0.00023 0.00019 0.00012 0.00032 2.64138 R12 2.64167 0.00042 0.00020 0.00055 0.00075 2.64242 R13 2.62307 0.00044 0.00020 0.00055 0.00075 2.62382 R14 2.04444 0.00014 0.00012 0.00016 0.00028 2.04472 R15 2.63207 0.00044 0.00021 0.00056 0.00077 2.63284 R16 2.04641 0.00012 0.00013 0.00010 0.00023 2.04663 R17 2.63115 0.00036 0.00022 0.00039 0.00061 2.63176 R18 2.04704 0.00012 0.00013 0.00011 0.00024 2.04728 R19 2.62520 0.00049 0.00020 0.00067 0.00088 2.62608 R20 2.04644 0.00012 0.00013 0.00011 0.00024 2.04669 R21 2.04276 0.00011 0.00013 0.00008 0.00021 2.04297 A1 1.87939 0.00010 -0.00006 0.00018 0.00012 1.87951 A2 1.95397 0.00004 0.00003 0.00054 0.00057 1.95454 A3 1.95397 0.00004 0.00003 0.00054 0.00057 1.95454 A4 1.89292 -0.00013 0.00005 -0.00144 -0.00139 1.89153 A5 1.89292 -0.00013 0.00005 -0.00144 -0.00139 1.89153 A6 1.88895 0.00007 -0.00009 0.00146 0.00137 1.89032 A7 1.90843 -0.00012 0.00006 -0.00120 -0.00114 1.90729 A8 1.93838 0.00012 -0.00002 0.00097 0.00094 1.93933 A9 1.93838 0.00012 -0.00002 0.00097 0.00094 1.93933 A10 1.88988 -0.00003 0.00001 -0.00056 -0.00054 1.88933 A11 1.88988 -0.00003 0.00001 -0.00056 -0.00054 1.88933 A12 1.89761 -0.00006 -0.00004 0.00031 0.00027 1.89789 A13 2.03929 0.00003 -0.00012 0.00033 0.00021 2.03949 A14 1.97027 -0.00020 -0.00007 -0.00066 -0.00074 1.96953 A15 2.14783 0.00047 0.00004 0.00177 0.00181 2.14964 A16 2.16509 -0.00027 0.00004 -0.00111 -0.00107 2.16402 A17 2.06381 0.00013 -0.00008 0.00070 0.00062 2.06443 A18 2.13126 -0.00001 0.00005 -0.00010 -0.00005 2.13121 A19 2.08811 -0.00012 0.00003 -0.00060 -0.00057 2.08754 A20 2.09810 0.00006 -0.00001 0.00023 0.00022 2.09832 A21 2.07730 0.00009 -0.00004 0.00072 0.00067 2.07797 A22 2.10778 -0.00015 0.00005 -0.00094 -0.00089 2.10689 A23 2.09378 0.00007 -0.00001 0.00030 0.00029 2.09408 A24 2.09311 -0.00005 -0.00001 -0.00026 -0.00026 2.09285 A25 2.09629 -0.00001 0.00001 -0.00004 -0.00003 2.09626 A26 2.09535 -0.00008 0.00001 -0.00034 -0.00033 2.09502 A27 2.09413 0.00003 -0.00000 0.00011 0.00010 2.09423 A28 2.09370 0.00005 -0.00000 0.00023 0.00023 2.09393 A29 2.09683 -0.00005 0.00000 -0.00019 -0.00019 2.09665 A30 2.09559 0.00003 0.00001 0.00010 0.00011 2.09570 A31 2.09076 0.00002 -0.00001 0.00009 0.00008 2.09084 A32 2.09419 0.00013 -0.00002 0.00060 0.00058 2.09477 A33 2.09080 -0.00000 -0.00002 0.00013 0.00011 2.09091 A34 2.09820 -0.00013 0.00004 -0.00073 -0.00069 2.09751 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05703 -0.00005 0.00004 -0.00086 -0.00082 -1.05785 D3 1.05703 0.00005 -0.00004 0.00086 0.00082 1.05785 D4 1.06242 0.00007 -0.00004 0.00134 0.00130 1.06372 D5 -3.13620 0.00003 -0.00000 0.00048 0.00048 -3.13572 D6 -1.02214 0.00012 -0.00008 0.00220 0.00212 -1.02002 D7 -1.06242 -0.00007 0.00004 -0.00134 -0.00130 -1.06372 D8 1.02214 -0.00012 0.00008 -0.00220 -0.00212 1.02002 D9 3.13620 -0.00003 0.00000 -0.00048 -0.00048 3.13572 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02386 0.00003 0.00003 -0.00008 -0.00005 -1.02391 D12 1.02386 -0.00003 -0.00003 0.00008 0.00005 1.02391 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.003291 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-4.713700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001346 -0.000000 0.001787 2 6 0 -0.004743 -0.000000 1.513791 3 1 0 1.024939 -0.000000 1.876564 4 1 0 -0.505265 0.887091 1.905840 5 1 0 -0.505265 -0.887091 1.905840 6 8 0 -1.383819 -0.000000 -0.442530 7 6 0 -1.594489 -0.000000 -1.767057 8 6 0 -3.041044 -0.000000 -2.122596 9 6 0 -3.390416 -0.000000 -3.475988 10 6 0 -4.726750 0.000000 -3.852875 11 6 0 -5.724423 0.000000 -2.880369 12 6 0 -5.382032 0.000000 -1.530445 13 6 0 -4.045515 0.000000 -1.149811 14 1 0 -3.778822 0.000000 -0.102129 15 1 0 -6.157079 0.000000 -0.773926 16 1 0 -6.767170 0.000000 -3.174277 17 1 0 -4.991717 -0.000000 -4.902994 18 1 0 -2.605987 -0.000000 -4.221262 19 8 0 -0.693953 -0.000000 -2.583683 20 1 0 0.490651 -0.883994 -0.405401 21 1 0 0.490651 0.883994 -0.405401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512008 0.000000 3 H 2.137300 1.091718 0.000000 4 H 2.160159 1.091401 1.768986 0.000000 5 H 2.160159 1.091401 1.768986 1.774183 0.000000 6 O 1.452119 2.393541 3.343697 2.659629 2.659629 7 C 2.380528 3.645717 4.487469 3.932368 3.932368 8 C 3.708473 4.737344 5.703113 4.842045 4.842045 9 C 4.855998 6.029981 6.938672 6.170502 6.170502 10 C 6.098186 7.148318 8.118399 7.195184 7.195184 11 C 6.407842 7.212723 8.257257 7.136830 7.136830 12 C 5.594598 6.179208 7.256514 6.031405 6.031405 13 C 4.204936 4.839691 5.904951 4.759969 4.759969 14 H 3.778906 4.105469 5.195320 3.941452 3.941452 15 H 6.204417 6.563908 7.655487 6.317522 6.317522 16 H 7.474207 8.228512 9.285901 8.112088 8.112088 17 H 6.997191 8.126810 9.064356 8.202158 8.202158 18 H 4.961683 6.297404 7.096978 6.537686 6.537686 19 O 2.676632 4.155034 4.779999 4.580214 4.580214 20 H 1.090554 2.170290 2.504850 3.077407 2.516684 21 H 1.090554 2.170290 2.504850 2.516684 3.077407 6 7 8 9 10 6 O 0.000000 7 C 1.341177 0.000000 8 C 2.359877 1.489607 0.000000 9 C 3.637073 2.479072 1.397759 0.000000 10 C 4.775526 3.763203 2.415672 1.388465 0.000000 11 C 4.978343 4.277361 2.788323 2.408807 1.393241 12 C 4.143582 3.794927 2.414719 2.784183 2.413105 13 C 2.754065 2.527552 1.398311 2.416662 2.787587 14 H 2.419073 2.746507 2.150954 3.396143 3.868678 15 H 4.784750 4.669426 3.395377 3.867242 3.394962 16 H 6.036797 5.360681 3.871699 3.390207 2.150304 17 H 5.736956 4.623338 3.396430 2.144881 1.083031 18 H 3.971462 2.654477 2.143286 1.082018 2.152521 19 O 2.249546 1.215666 2.391953 2.840268 4.227801 20 H 2.072791 2.642605 4.025304 5.027189 6.315679 21 H 2.072791 2.642605 4.025304 5.027189 6.315679 11 12 13 14 15 11 C 0.000000 12 C 1.392668 0.000000 13 C 2.411133 1.389662 0.000000 14 H 3.391752 2.147177 1.081093 0.000000 15 H 2.150416 1.083060 2.144759 2.471319 0.000000 16 H 1.083376 2.149602 3.392031 4.285828 2.476670 17 H 2.151248 3.395059 3.870617 4.951708 4.290369 18 H 3.394501 3.866125 3.392058 4.282850 4.949180 19 O 5.039212 4.804935 3.645403 3.959108 5.755082 20 H 6.747893 6.044467 4.681068 4.370563 6.716366 21 H 6.747893 6.044467 4.681068 4.370563 6.716366 16 17 18 19 20 16 H 0.000000 17 H 2.478042 0.000000 18 H 4.290877 2.481223 0.000000 19 O 6.101866 4.883644 2.517447 0.000000 20 H 7.818190 7.146058 4.993136 2.632422 0.000000 21 H 7.818190 7.146058 4.993136 2.632422 1.767989 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079153 -2.821426 0.000000 2 6 0 0.142826 -4.008632 0.000000 3 1 0 0.728736 -4.929804 0.000000 4 1 0 -0.492961 -4.007938 0.887091 5 1 0 -0.492961 -4.007938 -0.887091 6 8 0 0.266098 -1.618267 0.000000 7 6 0 0.918280 -0.446339 0.000000 8 6 0 0.000000 0.726559 0.000000 9 6 0 0.560906 2.006838 0.000000 10 6 0 -0.257494 3.128469 0.000000 11 6 0 -1.642757 2.979578 0.000000 12 6 0 -2.207012 1.706338 0.000000 13 6 0 -1.390781 0.581647 0.000000 14 1 0 -1.827946 -0.407114 0.000000 15 1 0 -3.283791 1.589867 0.000000 16 1 0 -2.281468 3.854650 0.000000 17 1 0 0.182532 4.118081 0.000000 18 1 0 1.638121 2.108671 0.000000 19 8 0 2.130882 -0.360079 0.000000 20 1 0 1.717582 -2.804948 -0.883994 21 1 0 1.717582 -2.804948 0.883994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7569258 0.6067906 0.5004436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.2970292926 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 21. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.46D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/556499/Gau-18960.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000485 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") 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') 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= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1390 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1076 378. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -499.606928714 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459407 0.000000000 0.000192039 2 6 -0.000108454 -0.000000000 -0.000122376 3 1 0.000071716 0.000000000 0.000026289 4 1 0.000010362 0.000023435 0.000015936 5 1 0.000010362 -0.000023435 0.000015936 6 8 -0.000476305 -0.000000000 -0.000571043 7 6 0.000405207 0.000000000 0.000618060 8 6 -0.000237856 -0.000000000 -0.000131122 9 6 0.000078473 -0.000000000 0.000118730 10 6 -0.000032464 0.000000000 -0.000027626 11 6 -0.000045417 0.000000000 -0.000022722 12 6 -0.000029214 -0.000000000 0.000028693 13 6 0.000050644 -0.000000000 -0.000029431 14 1 -0.000009860 -0.000000000 0.000043613 15 1 -0.000008534 0.000000000 0.000030276 16 1 -0.000023459 0.000000000 -0.000018145 17 1 0.000004443 0.000000000 -0.000036230 18 1 -0.000001313 -0.000000000 -0.000060763 19 8 -0.000042121 -0.000000000 -0.000077757 20 1 -0.000037808 -0.000025666 0.000003822 21 1 -0.000037808 0.000025666 0.000003822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618060 RMS 0.000154608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448910 RMS 0.000071783 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.07D-06 DEPred=-4.71D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-03 DXNew= 5.0454D-01 2.0122D-02 Trust test= 1.29D+00 RLast= 6.71D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00553 0.00887 0.01030 0.01387 0.01697 Eigenvalues --- 0.02063 0.02102 0.02114 0.02114 0.02131 Eigenvalues --- 0.02134 0.02144 0.02151 0.02407 0.05329 Eigenvalues --- 0.05358 0.05627 0.05851 0.11315 0.13588 Eigenvalues --- 0.15277 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16107 0.21011 0.21995 Eigenvalues --- 0.22023 0.22709 0.23853 0.25000 0.25015 Eigenvalues --- 0.25335 0.29347 0.31167 0.34228 0.34272 Eigenvalues --- 0.34293 0.34330 0.34389 0.35232 0.35259 Eigenvalues --- 0.35308 0.35406 0.35510 0.36758 0.41525 Eigenvalues --- 0.41904 0.45407 0.46086 0.46227 0.50136 Eigenvalues --- 0.51608 0.95827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.09124418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47248 -0.47248 Iteration 1 RMS(Cart)= 0.00056935 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.49D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85728 -0.00007 -0.00016 -0.00024 -0.00040 2.85688 R2 2.74411 0.00039 0.00060 0.00101 0.00161 2.74572 R3 2.06085 0.00000 -0.00014 0.00007 -0.00007 2.06078 R4 2.06085 0.00000 -0.00014 0.00007 -0.00007 2.06078 R5 2.06305 0.00008 0.00004 0.00024 0.00027 2.06332 R6 2.06245 0.00002 -0.00007 0.00009 0.00002 2.06247 R7 2.06245 0.00002 -0.00007 0.00009 0.00002 2.06247 R8 2.53446 -0.00045 -0.00084 -0.00054 -0.00138 2.53308 R9 2.81495 0.00027 0.00089 0.00042 0.00132 2.81627 R10 2.29728 0.00002 -0.00032 0.00022 -0.00011 2.29717 R11 2.64138 -0.00002 0.00015 -0.00027 -0.00012 2.64126 R12 2.64242 0.00003 0.00036 -0.00029 0.00007 2.64249 R13 2.62382 0.00008 0.00036 -0.00013 0.00023 2.62404 R14 2.04472 0.00004 0.00013 0.00001 0.00014 2.04486 R15 2.63284 0.00005 0.00036 -0.00022 0.00014 2.63298 R16 2.04663 0.00003 0.00011 0.00000 0.00011 2.04674 R17 2.63176 0.00007 0.00029 -0.00009 0.00020 2.63196 R18 2.04728 0.00003 0.00011 -0.00003 0.00008 2.04737 R19 2.62608 0.00007 0.00041 -0.00021 0.00021 2.62629 R20 2.04669 0.00003 0.00011 -0.00003 0.00008 2.04677 R21 2.04297 0.00004 0.00010 0.00003 0.00013 2.04310 A1 1.87951 0.00003 0.00006 0.00003 0.00009 1.87961 A2 1.95454 -0.00000 0.00027 -0.00018 0.00009 1.95463 A3 1.95454 -0.00000 0.00027 -0.00018 0.00009 1.95463 A4 1.89153 -0.00002 -0.00066 0.00013 -0.00053 1.89100 A5 1.89153 -0.00002 -0.00066 0.00013 -0.00053 1.89100 A6 1.89032 0.00003 0.00065 0.00008 0.00072 1.89105 A7 1.90729 -0.00001 -0.00054 0.00021 -0.00033 1.90696 A8 1.93933 0.00001 0.00045 -0.00016 0.00028 1.93961 A9 1.93933 0.00001 0.00045 -0.00016 0.00028 1.93961 A10 1.88933 -0.00001 -0.00026 -0.00000 -0.00026 1.88908 A11 1.88933 -0.00001 -0.00026 -0.00000 -0.00026 1.88908 A12 1.89789 0.00000 0.00013 0.00013 0.00026 1.89814 A13 2.03949 -0.00001 0.00010 -0.00011 -0.00001 2.03948 A14 1.96953 0.00001 -0.00035 0.00038 0.00003 1.96957 A15 2.14964 0.00009 0.00085 -0.00017 0.00069 2.15032 A16 2.16402 -0.00011 -0.00051 -0.00021 -0.00072 2.16329 A17 2.06443 0.00000 0.00029 -0.00018 0.00011 2.06454 A18 2.13121 0.00001 -0.00002 0.00008 0.00006 2.13127 A19 2.08754 -0.00001 -0.00027 0.00011 -0.00016 2.08738 A20 2.09832 0.00002 0.00010 0.00001 0.00011 2.09843 A21 2.07797 0.00004 0.00032 0.00013 0.00045 2.07842 A22 2.10689 -0.00006 -0.00042 -0.00014 -0.00056 2.10633 A23 2.09408 0.00001 0.00014 -0.00006 0.00008 2.09416 A24 2.09285 -0.00002 -0.00012 -0.00004 -0.00017 2.09268 A25 2.09626 0.00001 -0.00001 0.00010 0.00008 2.09634 A26 2.09502 -0.00003 -0.00016 -0.00003 -0.00019 2.09484 A27 2.09423 0.00000 0.00005 -0.00006 -0.00001 2.09422 A28 2.09393 0.00003 0.00011 0.00009 0.00020 2.09412 A29 2.09665 -0.00000 -0.00009 0.00007 -0.00002 2.09663 A30 2.09570 0.00002 0.00005 0.00010 0.00015 2.09585 A31 2.09084 -0.00001 0.00004 -0.00017 -0.00014 2.09070 A32 2.09477 0.00002 0.00027 -0.00011 0.00017 2.09494 A33 2.09091 0.00001 0.00005 0.00010 0.00015 2.09106 A34 2.09751 -0.00003 -0.00033 0.00001 -0.00032 2.09719 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.05785 -0.00001 -0.00039 0.00003 -0.00036 -1.05821 D3 1.05785 0.00001 0.00039 -0.00003 0.00036 1.05821 D4 1.06372 0.00001 0.00061 -0.00008 0.00054 1.06426 D5 -3.13572 0.00000 0.00023 -0.00005 0.00018 -3.13554 D6 -1.02002 0.00003 0.00100 -0.00011 0.00089 -1.01913 D7 -1.06372 -0.00001 -0.00061 0.00008 -0.00054 -1.06426 D8 1.02002 -0.00003 -0.00100 0.00011 -0.00089 1.01913 D9 3.13572 -0.00000 -0.00023 0.00005 -0.00018 3.13554 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.02391 -0.00000 -0.00002 -0.00012 -0.00014 -1.02405 D12 1.02391 0.00000 0.00002 0.00012 0.00014 1.02405 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-1.045624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000642 0.000000 0.002148 2 6 0 -0.004144 0.000000 1.513942 3 1 0 1.025769 0.000000 1.876494 4 1 0 -0.504328 0.887180 1.906249 5 1 0 -0.504328 -0.887180 1.906249 6 8 0 -1.383855 0.000000 -0.442654 7 6 0 -1.594177 0.000000 -1.766498 8 6 0 -3.041335 0.000000 -2.122505 9 6 0 -3.390556 0.000000 -3.475871 10 6 0 -4.726925 0.000000 -3.853077 11 6 0 -5.724940 0.000000 -2.880816 12 6 0 -5.382675 0.000000 -1.530753 13 6 0 -4.046088 0.000000 -1.149961 14 1 0 -3.779814 0.000000 -0.102101 15 1 0 -6.157723 0.000000 -0.774172 16 1 0 -6.767640 0.000000 -3.175058 17 1 0 -4.991507 0.000000 -4.903352 18 1 0 -2.606333 0.000000 -4.221471 19 8 0 -0.694102 0.000000 -2.583546 20 1 0 0.490874 -0.884193 -0.405084 21 1 0 0.490874 0.884193 -0.405084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511797 0.000000 3 H 2.136982 1.091864 0.000000 4 H 2.160182 1.091410 1.768946 0.000000 5 H 2.160182 1.091410 1.768946 1.774360 0.000000 6 O 1.452972 2.394132 3.344359 2.660451 2.660451 7 C 2.380643 3.645475 4.487261 3.932420 3.932420 8 C 3.709443 4.737961 5.703800 4.842969 4.842969 9 C 4.856762 6.030424 6.939146 6.171273 6.171273 10 C 6.099222 7.149094 8.119205 7.196336 7.196336 11 C 6.409295 7.213973 8.258576 7.138478 7.138478 12 C 5.596075 6.180514 7.257926 6.033104 6.033104 13 C 4.206303 4.840835 5.906198 4.761468 4.761468 14 H 3.780610 4.106979 5.196968 3.943269 3.943269 15 H 6.205829 6.565211 7.656931 6.319226 6.319226 16 H 7.475754 8.229920 9.287379 8.113929 8.113929 17 H 6.998047 8.127450 9.064983 8.203202 8.203202 18 H 4.962720 6.298123 7.097700 6.538690 6.538690 19 O 2.677070 4.155171 4.780158 4.580542 4.580542 20 H 1.090516 2.170138 2.504698 3.077410 2.516485 21 H 1.090516 2.170138 2.504698 2.516485 3.077410 6 7 8 9 10 6 O 0.000000 7 C 1.340447 0.000000 8 C 2.359903 1.490304 0.000000 9 C 3.636929 2.479704 1.397696 0.000000 10 C 4.775679 3.764030 2.415801 1.388585 0.000000 11 C 4.978921 4.278423 2.788686 2.409033 1.393314 12 C 4.144215 3.795825 2.414962 2.784245 2.413130 13 C 2.754590 2.528237 1.398346 2.416522 2.787539 14 H 2.420041 2.747221 2.151136 3.396152 3.868700 15 H 4.785365 4.670188 3.395567 3.867349 3.395120 16 H 6.037480 5.361786 3.872107 3.390455 2.150401 17 H 5.736984 4.624035 3.396510 2.144935 1.083088 18 H 3.971639 2.655439 2.143568 1.082093 2.152353 19 O 2.249262 1.215608 2.392083 2.840266 4.227928 20 H 2.073118 2.642477 4.025895 5.027626 6.316318 21 H 2.073118 2.642477 4.025895 5.027626 6.316318 11 12 13 14 15 11 C 0.000000 12 C 1.392773 0.000000 13 C 2.411307 1.389772 0.000000 14 H 3.391869 2.147140 1.081163 0.000000 15 H 2.150640 1.083104 2.144812 2.471058 0.000000 16 H 1.083421 2.149852 3.392324 4.286043 2.477146 17 H 2.151412 3.395207 3.870628 4.951788 4.290709 18 H 3.394564 3.866269 3.392207 4.283254 4.949367 19 O 5.039613 4.805319 3.645679 3.959696 5.755431 20 H 6.748880 6.045453 4.681950 4.371770 6.717280 21 H 6.748880 6.045453 4.681950 4.371770 6.717280 16 17 18 19 20 16 H 0.000000 17 H 2.478235 0.000000 18 H 4.290857 2.480728 0.000000 19 O 6.102274 4.883563 2.517822 0.000000 20 H 7.819243 7.146517 4.993926 2.632805 0.000000 21 H 7.819243 7.146517 4.993926 2.632805 1.768387 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078649 -2.822513 0.000000 2 6 0 0.141995 -4.009194 0.000000 3 1 0 0.727934 -4.930520 0.000000 4 1 0 -0.493684 -4.008711 0.887180 5 1 0 -0.493684 -4.008711 -0.887180 6 8 0 0.265692 -1.618260 0.000000 7 6 0 0.918095 -0.447290 0.000000 8 6 0 -0.000000 0.726639 -0.000000 9 6 0 0.561412 2.006627 -0.000000 10 6 0 -0.256465 3.128788 -0.000000 11 6 0 -1.641891 2.980738 -0.000000 12 6 0 -2.206733 1.707644 -0.000000 13 6 0 -1.390900 0.582529 -0.000000 14 1 0 -1.828816 -0.405976 0.000000 15 1 0 -3.283588 1.591464 -0.000000 16 1 0 -2.280083 3.856245 -0.000000 17 1 0 0.184273 4.118146 -0.000000 18 1 0 1.638699 2.108504 -0.000000 19 8 0 2.130622 -0.360795 0.000000 20 1 0 1.716732 -2.805904 -0.884193 21 1 0 1.716732 -2.805904 0.884193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7572029 0.6065838 0.5003130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.2516001137 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 21. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.47D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/556499/Gau-18960.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000160 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") 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') 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= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1371 169. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1459 252. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -499.606929844 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125269 -0.000000000 0.000042008 2 6 -0.000011627 -0.000000000 -0.000004354 3 1 -0.000002378 0.000000000 -0.000000442 4 1 -0.000005928 0.000006295 0.000002084 5 1 -0.000005928 -0.000006295 0.000002084 6 8 -0.000093001 -0.000000000 -0.000063130 7 6 -0.000123619 0.000000000 0.000182006 8 6 -0.000042697 -0.000000000 -0.000013582 9 6 0.000025872 -0.000000000 0.000003299 10 6 -0.000022720 0.000000000 0.000020998 11 6 0.000025575 0.000000000 -0.000001044 12 6 0.000016698 0.000000000 -0.000022468 13 6 0.000012009 0.000000000 -0.000006726 14 1 0.000004415 -0.000000000 0.000000043 15 1 0.000004357 -0.000000000 -0.000000909 16 1 0.000004811 -0.000000000 0.000003267 17 1 0.000003432 0.000000000 0.000004160 18 1 -0.000001182 0.000000000 0.000012079 19 8 0.000118097 0.000000000 -0.000128409 20 1 -0.000015726 0.000002602 -0.000015482 21 1 -0.000015726 -0.000002602 -0.000015482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182006 RMS 0.000042866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173773 RMS 0.000022623 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-06 DEPred=-1.05D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-03 DXNew= 5.0454D-01 1.0691D-02 Trust test= 1.08D+00 RLast= 3.56D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00553 0.00887 0.01030 0.01388 0.01697 Eigenvalues --- 0.02063 0.02102 0.02114 0.02114 0.02131 Eigenvalues --- 0.02134 0.02144 0.02151 0.02407 0.05027 Eigenvalues --- 0.05360 0.05637 0.05853 0.11164 0.13588 Eigenvalues --- 0.15486 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16106 0.21111 0.22019 Eigenvalues --- 0.22035 0.22226 0.23751 0.25008 0.25016 Eigenvalues --- 0.25311 0.29543 0.31205 0.34224 0.34272 Eigenvalues --- 0.34298 0.34330 0.34557 0.35232 0.35258 Eigenvalues --- 0.35295 0.35412 0.35484 0.36175 0.41504 Eigenvalues --- 0.41923 0.45409 0.46097 0.46173 0.50420 Eigenvalues --- 0.51185 0.99674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.13872756D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99606 0.09317 -0.08924 Iteration 1 RMS(Cart)= 0.00011328 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.80D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 -0.00000 -0.00003 -0.00000 -0.00003 2.85685 R2 2.74572 0.00007 0.00011 0.00016 0.00027 2.74598 R3 2.06078 -0.00000 -0.00003 0.00000 -0.00002 2.06075 R4 2.06078 -0.00000 -0.00003 0.00000 -0.00002 2.06075 R5 2.06332 -0.00000 0.00001 -0.00000 0.00000 2.06333 R6 2.06247 0.00001 -0.00001 0.00003 0.00002 2.06248 R7 2.06247 0.00001 -0.00001 0.00003 0.00002 2.06248 R8 2.53308 -0.00006 -0.00015 -0.00005 -0.00020 2.53288 R9 2.81627 -0.00003 0.00016 -0.00014 0.00002 2.81629 R10 2.29717 0.00017 -0.00006 0.00020 0.00014 2.29731 R11 2.64126 -0.00003 0.00003 -0.00010 -0.00007 2.64119 R12 2.64249 -0.00004 0.00007 -0.00014 -0.00007 2.64242 R13 2.62404 -0.00001 0.00007 -0.00005 0.00001 2.62406 R14 2.04486 -0.00001 0.00002 -0.00004 -0.00002 2.04484 R15 2.63298 -0.00003 0.00007 -0.00010 -0.00003 2.63295 R16 2.04674 -0.00000 0.00002 -0.00003 -0.00001 2.04673 R17 2.63196 -0.00002 0.00005 -0.00008 -0.00002 2.63194 R18 2.04737 -0.00001 0.00002 -0.00003 -0.00001 2.04736 R19 2.62629 -0.00003 0.00008 -0.00011 -0.00003 2.62626 R20 2.04677 -0.00000 0.00002 -0.00002 -0.00000 2.04677 R21 2.04310 0.00000 0.00002 -0.00001 0.00001 2.04311 A1 1.87961 -0.00003 0.00001 -0.00017 -0.00015 1.87945 A2 1.95463 0.00002 0.00005 0.00014 0.00019 1.95482 A3 1.95463 0.00002 0.00005 0.00014 0.00019 1.95482 A4 1.89100 -0.00000 -0.00012 -0.00005 -0.00018 1.89082 A5 1.89100 -0.00000 -0.00012 -0.00005 -0.00018 1.89082 A6 1.89105 -0.00001 0.00012 -0.00002 0.00010 1.89114 A7 1.90696 0.00000 -0.00010 0.00007 -0.00003 1.90693 A8 1.93961 -0.00000 0.00008 -0.00006 0.00002 1.93963 A9 1.93961 -0.00000 0.00008 -0.00006 0.00002 1.93963 A10 1.88908 0.00000 -0.00005 0.00004 -0.00001 1.88907 A11 1.88908 0.00000 -0.00005 0.00004 -0.00001 1.88907 A12 1.89814 0.00000 0.00002 -0.00002 0.00001 1.89815 A13 2.03948 -0.00001 0.00002 -0.00006 -0.00004 2.03944 A14 1.96957 -0.00000 -0.00007 0.00004 -0.00003 1.96954 A15 2.15032 0.00002 0.00016 -0.00001 0.00014 2.15047 A16 2.16329 -0.00002 -0.00009 -0.00002 -0.00012 2.16318 A17 2.06454 -0.00001 0.00005 -0.00007 -0.00002 2.06452 A18 2.13127 -0.00002 -0.00000 -0.00005 -0.00006 2.13121 A19 2.08738 0.00003 -0.00005 0.00013 0.00008 2.08745 A20 2.09843 -0.00002 0.00002 -0.00007 -0.00005 2.09838 A21 2.07842 -0.00000 0.00006 -0.00004 0.00002 2.07844 A22 2.10633 0.00002 -0.00008 0.00011 0.00003 2.10636 A23 2.09416 -0.00001 0.00003 -0.00003 -0.00000 2.09416 A24 2.09268 0.00000 -0.00002 0.00001 -0.00002 2.09267 A25 2.09634 0.00000 -0.00000 0.00002 0.00002 2.09636 A26 2.09484 0.00000 -0.00003 0.00004 0.00001 2.09484 A27 2.09422 0.00000 0.00001 -0.00001 0.00000 2.09423 A28 2.09412 -0.00000 0.00002 -0.00003 -0.00001 2.09411 A29 2.09663 0.00000 -0.00002 0.00002 0.00001 2.09664 A30 2.09585 0.00000 0.00001 0.00001 0.00002 2.09587 A31 2.09070 -0.00000 0.00001 -0.00003 -0.00003 2.09068 A32 2.09494 -0.00001 0.00005 -0.00009 -0.00004 2.09489 A33 2.09106 0.00000 0.00001 0.00001 0.00002 2.09108 A34 2.09719 0.00001 -0.00006 0.00009 0.00003 2.09721 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.05821 0.00000 -0.00007 0.00005 -0.00002 -1.05823 D3 1.05821 -0.00000 0.00007 -0.00005 0.00002 1.05823 D4 1.06426 0.00001 0.00011 0.00009 0.00020 1.06446 D5 -3.13554 0.00001 0.00004 0.00014 0.00018 -3.13536 D6 -1.01913 0.00001 0.00019 0.00004 0.00022 -1.01891 D7 -1.06426 -0.00001 -0.00011 -0.00009 -0.00020 -1.06446 D8 1.01913 -0.00001 -0.00019 -0.00004 -0.00022 1.01891 D9 3.13554 -0.00001 -0.00004 -0.00014 -0.00018 3.13536 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.02405 0.00001 -0.00000 0.00004 0.00004 -1.02402 D12 1.02405 -0.00001 0.00000 -0.00004 -0.00004 1.02402 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-5.597168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,6) 1.453 -DE/DX = 0.0001 ! ! R3 R(1,20) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3404 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.4903 -DE/DX = 0.0 ! ! R10 R(7,19) 1.2156 -DE/DX = 0.0002 ! ! R11 R(8,9) 1.3977 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3983 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3886 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0821 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3928 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0834 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3898 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0831 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.6936 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.9918 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.9918 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.3463 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.3463 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.3489 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2605 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1315 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.1315 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2361 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2361 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.7555 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.8536 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.8478 -DE/DX = 0.0 ! ! A15 A(6,7,19) 123.2045 -DE/DX = 0.0 ! ! A16 A(8,7,19) 123.9477 -DE/DX = 0.0 ! ! A17 A(7,8,9) 118.2895 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.1127 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.5978 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.2313 -DE/DX = 0.0 ! ! A21 A(8,9,18) 119.0849 -DE/DX = 0.0 ! ! A22 A(10,9,18) 120.6838 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.9865 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.9019 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.1116 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.0253 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.9902 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9844 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.128 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.0834 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.7886 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.031 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.809 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.16 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.6307 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.6307 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 60.9775 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -179.6533 -DE/DX = 0.0 ! ! D6 D(20,1,2,5) -58.3918 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.9775 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 58.3918 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) 179.6533 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) -58.6739 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) 58.6739 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,19) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(19,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(19,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000642 0.000000 0.002148 2 6 0 -0.004144 0.000000 1.513942 3 1 0 1.025769 0.000000 1.876494 4 1 0 -0.504328 0.887180 1.906249 5 1 0 -0.504328 -0.887180 1.906249 6 8 0 -1.383855 0.000000 -0.442654 7 6 0 -1.594177 0.000000 -1.766498 8 6 0 -3.041335 0.000000 -2.122505 9 6 0 -3.390556 0.000000 -3.475871 10 6 0 -4.726925 -0.000000 -3.853077 11 6 0 -5.724940 -0.000000 -2.880816 12 6 0 -5.382675 -0.000000 -1.530753 13 6 0 -4.046088 -0.000000 -1.149961 14 1 0 -3.779814 -0.000000 -0.102101 15 1 0 -6.157723 -0.000000 -0.774172 16 1 0 -6.767640 -0.000000 -3.175058 17 1 0 -4.991507 0.000000 -4.903352 18 1 0 -2.606333 0.000000 -4.221471 19 8 0 -0.694102 0.000000 -2.583546 20 1 0 0.490874 -0.884193 -0.405084 21 1 0 0.490874 0.884193 -0.405084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511797 0.000000 3 H 2.136982 1.091864 0.000000 4 H 2.160182 1.091410 1.768946 0.000000 5 H 2.160182 1.091410 1.768946 1.774360 0.000000 6 O 1.452972 2.394132 3.344359 2.660451 2.660451 7 C 2.380643 3.645475 4.487261 3.932420 3.932420 8 C 3.709443 4.737961 5.703800 4.842969 4.842969 9 C 4.856762 6.030424 6.939146 6.171273 6.171273 10 C 6.099222 7.149094 8.119205 7.196336 7.196336 11 C 6.409295 7.213973 8.258576 7.138478 7.138478 12 C 5.596075 6.180514 7.257926 6.033104 6.033104 13 C 4.206303 4.840835 5.906198 4.761468 4.761468 14 H 3.780610 4.106979 5.196968 3.943269 3.943269 15 H 6.205829 6.565211 7.656931 6.319226 6.319226 16 H 7.475754 8.229920 9.287379 8.113929 8.113929 17 H 6.998047 8.127450 9.064983 8.203202 8.203202 18 H 4.962720 6.298123 7.097700 6.538690 6.538690 19 O 2.677070 4.155171 4.780158 4.580542 4.580542 20 H 1.090516 2.170138 2.504698 3.077410 2.516485 21 H 1.090516 2.170138 2.504698 2.516485 3.077410 6 7 8 9 10 6 O 0.000000 7 C 1.340447 0.000000 8 C 2.359903 1.490304 0.000000 9 C 3.636929 2.479704 1.397696 0.000000 10 C 4.775679 3.764030 2.415801 1.388585 0.000000 11 C 4.978921 4.278423 2.788686 2.409033 1.393314 12 C 4.144215 3.795825 2.414962 2.784245 2.413130 13 C 2.754590 2.528237 1.398346 2.416522 2.787539 14 H 2.420041 2.747221 2.151136 3.396152 3.868700 15 H 4.785365 4.670188 3.395567 3.867349 3.395120 16 H 6.037480 5.361786 3.872107 3.390455 2.150401 17 H 5.736984 4.624035 3.396510 2.144935 1.083088 18 H 3.971639 2.655439 2.143568 1.082093 2.152353 19 O 2.249262 1.215608 2.392083 2.840266 4.227928 20 H 2.073118 2.642477 4.025895 5.027626 6.316318 21 H 2.073118 2.642477 4.025895 5.027626 6.316318 11 12 13 14 15 11 C 0.000000 12 C 1.392773 0.000000 13 C 2.411307 1.389772 0.000000 14 H 3.391869 2.147140 1.081163 0.000000 15 H 2.150640 1.083104 2.144812 2.471058 0.000000 16 H 1.083421 2.149852 3.392324 4.286043 2.477146 17 H 2.151412 3.395207 3.870628 4.951788 4.290709 18 H 3.394564 3.866269 3.392207 4.283254 4.949367 19 O 5.039613 4.805319 3.645679 3.959696 5.755431 20 H 6.748880 6.045453 4.681950 4.371770 6.717280 21 H 6.748880 6.045453 4.681950 4.371770 6.717280 16 17 18 19 20 16 H 0.000000 17 H 2.478235 0.000000 18 H 4.290857 2.480728 0.000000 19 O 6.102274 4.883563 2.517822 0.000000 20 H 7.819243 7.146517 4.993926 2.632805 0.000000 21 H 7.819243 7.146517 4.993926 2.632805 1.768387 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078649 -2.822513 -0.000000 2 6 0 0.141995 -4.009194 0.000000 3 1 0 0.727934 -4.930520 0.000000 4 1 0 -0.493684 -4.008711 0.887180 5 1 0 -0.493684 -4.008711 -0.887180 6 8 0 0.265692 -1.618260 0.000000 7 6 0 0.918095 -0.447290 -0.000000 8 6 0 0.000000 0.726639 -0.000000 9 6 0 0.561412 2.006627 -0.000000 10 6 0 -0.256465 3.128788 -0.000000 11 6 0 -1.641891 2.980738 0.000000 12 6 0 -2.206733 1.707644 0.000000 13 6 0 -1.390900 0.582529 0.000000 14 1 0 -1.828816 -0.405976 0.000000 15 1 0 -3.283588 1.591464 0.000000 16 1 0 -2.280083 3.856245 0.000000 17 1 0 0.184273 4.118146 -0.000000 18 1 0 1.638699 2.108504 -0.000000 19 8 0 2.130622 -0.360795 -0.000000 20 1 0 1.716732 -2.805904 -0.884193 21 1 0 1.716732 -2.805904 0.884193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7572029 0.6065838 0.5003130 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17647 -19.12030 -10.31274 -10.23155 -10.19914 Alpha occ. eigenvalues -- -10.19011 -10.18914 -10.18910 -10.18567 -10.18562 Alpha occ. eigenvalues -- -10.16730 -1.11731 -1.02923 -0.87637 -0.79539 Alpha occ. eigenvalues -- -0.76626 -0.76207 -0.67173 -0.62768 -0.61561 Alpha occ. eigenvalues -- -0.57708 -0.54946 -0.50256 -0.50256 -0.48370 Alpha occ. eigenvalues -- -0.46203 -0.45596 -0.43825 -0.43734 -0.41252 Alpha occ. eigenvalues -- -0.39913 -0.38544 -0.37182 -0.36688 -0.36514 Alpha occ. eigenvalues -- -0.35551 -0.31763 -0.29475 -0.27329 -0.27176 Alpha virt. eigenvalues -- -0.06327 -0.02658 0.00165 0.01447 0.02288 Alpha virt. eigenvalues -- 0.03299 0.03336 0.03645 0.04030 0.04858 Alpha virt. eigenvalues -- 0.05773 0.05774 0.06143 0.07084 0.07967 Alpha virt. eigenvalues -- 0.08340 0.08840 0.08928 0.09972 0.11285 Alpha virt. eigenvalues -- 0.12040 0.12785 0.13603 0.13629 0.13700 Alpha virt. eigenvalues -- 0.14349 0.14844 0.15379 0.16103 0.16719 Alpha virt. eigenvalues -- 0.17648 0.17817 0.18060 0.18886 0.19511 Alpha virt. eigenvalues -- 0.19821 0.20187 0.20484 0.20508 0.21098 Alpha virt. eigenvalues -- 0.21586 0.22373 0.22938 0.23186 0.23477 Alpha virt. eigenvalues -- 0.24675 0.25082 0.26489 0.26827 0.27161 Alpha virt. eigenvalues -- 0.27512 0.27946 0.28825 0.29084 0.29299 Alpha virt. eigenvalues -- 0.30378 0.30765 0.31105 0.32737 0.33566 Alpha virt. eigenvalues -- 0.35289 0.36993 0.37429 0.39574 0.40044 Alpha virt. eigenvalues -- 0.43672 0.44174 0.45198 0.45304 0.47621 Alpha virt. eigenvalues -- 0.49461 0.49477 0.49813 0.50721 0.51509 Alpha virt. eigenvalues -- 0.52234 0.52284 0.52798 0.53642 0.54988 Alpha virt. eigenvalues -- 0.56032 0.56904 0.57614 0.58347 0.59613 Alpha virt. eigenvalues -- 0.60242 0.60318 0.61458 0.62060 0.62542 Alpha virt. eigenvalues -- 0.64175 0.64687 0.65483 0.66158 0.66613 Alpha virt. eigenvalues -- 0.67695 0.68526 0.70134 0.71014 0.71423 Alpha virt. eigenvalues -- 0.72204 0.73450 0.75197 0.75211 0.76119 Alpha virt. eigenvalues -- 0.77659 0.79670 0.79672 0.79739 0.80820 Alpha virt. eigenvalues -- 0.81951 0.82716 0.83153 0.83928 0.85700 Alpha virt. eigenvalues -- 0.87381 0.89596 0.90203 0.92495 0.93589 Alpha virt. eigenvalues -- 0.94017 0.96944 0.98860 1.00815 1.01060 Alpha virt. eigenvalues -- 1.04310 1.04379 1.07506 1.10550 1.11523 Alpha virt. eigenvalues -- 1.12764 1.12794 1.15227 1.15715 1.16896 Alpha virt. eigenvalues -- 1.18160 1.20055 1.21071 1.22039 1.22409 Alpha virt. eigenvalues -- 1.24275 1.25214 1.27319 1.27647 1.30224 Alpha virt. eigenvalues -- 1.32712 1.32739 1.32792 1.33707 1.34547 Alpha virt. eigenvalues -- 1.35949 1.38665 1.44017 1.45487 1.46286 Alpha virt. eigenvalues -- 1.48080 1.49866 1.51469 1.52596 1.54540 Alpha virt. eigenvalues -- 1.56287 1.57267 1.57635 1.60637 1.63597 Alpha virt. eigenvalues -- 1.64744 1.67526 1.71267 1.72251 1.74084 Alpha virt. eigenvalues -- 1.75614 1.77578 1.78048 1.79511 1.81607 Alpha virt. eigenvalues -- 1.86700 1.88572 1.91303 1.95322 1.97790 Alpha virt. eigenvalues -- 2.01275 2.04300 2.10624 2.13224 2.13942 Alpha virt. eigenvalues -- 2.18042 2.18548 2.21130 2.21889 2.23127 Alpha virt. eigenvalues -- 2.29466 2.31173 2.33154 2.33747 2.37039 Alpha virt. eigenvalues -- 2.38953 2.39662 2.46794 2.49114 2.52865 Alpha virt. eigenvalues -- 2.56371 2.59241 2.63363 2.65663 2.66493 Alpha virt. eigenvalues -- 2.66585 2.67084 2.69447 2.71891 2.72673 Alpha virt. eigenvalues -- 2.74485 2.76035 2.76461 2.77561 2.79665 Alpha virt. eigenvalues -- 2.81758 2.82872 2.83260 2.85882 2.88555 Alpha virt. eigenvalues -- 2.90370 2.92878 2.97791 3.07716 3.08343 Alpha virt. eigenvalues -- 3.09919 3.11251 3.11976 3.13976 3.17607 Alpha virt. eigenvalues -- 3.19689 3.20348 3.24052 3.25533 3.28342 Alpha virt. eigenvalues -- 3.28521 3.28930 3.29760 3.30073 3.33396 Alpha virt. eigenvalues -- 3.35021 3.36898 3.39039 3.39417 3.41796 Alpha virt. eigenvalues -- 3.42867 3.42967 3.43281 3.44994 3.45714 Alpha virt. eigenvalues -- 3.49074 3.53589 3.54099 3.55168 3.56359 Alpha virt. eigenvalues -- 3.56669 3.58757 3.59046 3.61301 3.62094 Alpha virt. eigenvalues -- 3.63361 3.65452 3.69491 3.72115 3.74691 Alpha virt. eigenvalues -- 3.75786 3.76013 3.79332 3.85783 3.87258 Alpha virt. eigenvalues -- 3.89642 3.90079 3.93484 3.94937 3.96899 Alpha virt. eigenvalues -- 4.02481 4.07012 4.09855 4.15267 4.19091 Alpha virt. eigenvalues -- 4.20548 4.23077 4.23684 4.50692 4.52825 Alpha virt. eigenvalues -- 4.55827 4.64335 4.81866 4.87627 4.99706 Alpha virt. eigenvalues -- 5.06040 5.29150 5.32806 5.44194 5.86610 Alpha virt. eigenvalues -- 6.11692 6.76589 6.89696 6.93368 7.00742 Alpha virt. eigenvalues -- 7.05550 7.11289 7.22640 7.27807 7.47200 Alpha virt. eigenvalues -- 7.53458 23.68668 23.92309 23.95850 23.99919 Alpha virt. eigenvalues -- 24.02739 24.06109 24.13828 24.14053 24.22770 Alpha virt. eigenvalues -- 50.01164 50.06049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146376 0.086151 -0.047248 -0.036528 -0.036528 0.197062 2 C 0.086151 5.276827 0.409593 0.420252 0.420252 -0.076192 3 H -0.047248 0.409593 0.535593 -0.025224 -0.025224 0.010729 4 H -0.036528 0.420252 -0.025224 0.549018 -0.033330 0.000149 5 H -0.036528 0.420252 -0.025224 -0.033330 0.549018 0.000149 6 O 0.197062 -0.076192 0.010729 0.000149 0.000149 8.507751 7 C 0.027461 0.105592 0.004755 -0.007407 -0.007407 0.216952 8 C -0.270475 -0.089370 0.002649 0.005692 0.005692 -0.310411 9 C -0.008799 0.017130 0.000130 0.000359 0.000359 -0.126702 10 C -0.000690 -0.003570 0.000021 -0.000078 -0.000078 -0.018701 11 C -0.005397 0.003683 -0.000020 0.000050 0.000050 0.004739 12 C 0.001023 -0.005556 0.000115 -0.000873 -0.000873 0.118266 13 C 0.005048 0.023479 -0.001153 -0.002589 -0.002589 0.129702 14 H 0.000677 -0.000174 -0.000011 0.000055 0.000055 0.004101 15 H 0.000119 -0.000023 -0.000000 0.000000 0.000000 -0.000029 16 H 0.000016 -0.000005 0.000000 0.000000 0.000000 0.000007 17 H 0.000044 0.000005 -0.000000 -0.000000 -0.000000 0.000035 18 H 0.000641 -0.000052 -0.000000 0.000000 0.000000 0.000274 19 O -0.054885 -0.000478 0.000450 -0.000146 -0.000146 -0.093100 20 H 0.427247 -0.032395 -0.003322 0.006621 -0.007382 -0.039483 21 H 0.427247 -0.032395 -0.003322 -0.007382 0.006621 -0.039483 7 8 9 10 11 12 1 C 0.027461 -0.270475 -0.008799 -0.000690 -0.005397 0.001023 2 C 0.105592 -0.089370 0.017130 -0.003570 0.003683 -0.005556 3 H 0.004755 0.002649 0.000130 0.000021 -0.000020 0.000115 4 H -0.007407 0.005692 0.000359 -0.000078 0.000050 -0.000873 5 H -0.007407 0.005692 0.000359 -0.000078 0.000050 -0.000873 6 O 0.216952 -0.310411 -0.126702 -0.018701 0.004739 0.118266 7 C 7.208187 -2.574901 0.842948 -0.263715 0.047647 -0.163900 8 C -2.574901 8.819649 -0.855242 0.536877 -0.459140 0.227603 9 C 0.842948 -0.855242 7.158383 -0.534684 0.312953 -0.575747 10 C -0.263715 0.536877 -0.534684 5.848142 0.180493 0.468894 11 C 0.047647 -0.459140 0.312953 0.180493 5.259263 0.186300 12 C -0.163900 0.227603 -0.575747 0.468894 0.186300 6.997776 13 C 0.077646 -0.116489 -0.261221 -0.332112 0.189643 -1.335502 14 H -0.014552 -0.086669 0.002026 -0.006552 0.026373 -0.071287 15 H 0.000737 0.028632 -0.003882 0.023287 -0.080898 0.454847 16 H -0.000041 -0.003839 0.022183 -0.075057 0.454738 -0.072233 17 H 0.005832 0.018237 -0.052046 0.437888 -0.079867 0.020880 18 H -0.009680 -0.110033 0.484920 -0.055761 0.033443 -0.013658 19 O 0.361351 0.031871 -0.104147 0.022320 -0.004512 0.019115 20 H -0.018141 0.019722 0.000988 -0.000386 0.000098 -0.001244 21 H -0.018141 0.019722 0.000988 -0.000386 0.000098 -0.001244 13 14 15 16 17 18 1 C 0.005048 0.000677 0.000119 0.000016 0.000044 0.000641 2 C 0.023479 -0.000174 -0.000023 -0.000005 0.000005 -0.000052 3 H -0.001153 -0.000011 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.002589 0.000055 0.000000 0.000000 -0.000000 0.000000 5 H -0.002589 0.000055 0.000000 0.000000 -0.000000 0.000000 6 O 0.129702 0.004101 -0.000029 0.000007 0.000035 0.000274 7 C 0.077646 -0.014552 0.000737 -0.000041 0.005832 -0.009680 8 C -0.116489 -0.086669 0.028632 -0.003839 0.018237 -0.110033 9 C -0.261221 0.002026 -0.003882 0.022183 -0.052046 0.484920 10 C -0.332112 -0.006552 0.023287 -0.075057 0.437888 -0.055761 11 C 0.189643 0.026373 -0.080898 0.454738 -0.079867 0.033443 12 C -1.335502 -0.071287 0.454847 -0.072233 0.020880 -0.013658 13 C 7.514216 0.490994 -0.078616 0.017799 -0.006631 0.008414 14 H 0.490994 0.532275 -0.005102 -0.000318 0.000080 -0.000331 15 H -0.078616 -0.005102 0.553977 -0.005096 -0.000331 0.000087 16 H 0.017799 -0.000318 -0.005096 0.553320 -0.005068 -0.000317 17 H -0.006631 0.000080 -0.000331 -0.005068 0.553836 -0.005088 18 H 0.008414 -0.000331 0.000087 -0.000317 -0.005088 0.532936 19 O 0.023963 -0.000022 0.000019 -0.000001 0.000007 0.009398 20 H -0.005102 -0.000027 0.000000 -0.000000 0.000000 0.000013 21 H -0.005102 -0.000027 0.000000 -0.000000 0.000000 0.000013 19 20 21 1 C -0.054885 0.427247 0.427247 2 C -0.000478 -0.032395 -0.032395 3 H 0.000450 -0.003322 -0.003322 4 H -0.000146 0.006621 -0.007382 5 H -0.000146 -0.007382 0.006621 6 O -0.093100 -0.039483 -0.039483 7 C 0.361351 -0.018141 -0.018141 8 C 0.031871 0.019722 0.019722 9 C -0.104147 0.000988 0.000988 10 C 0.022320 -0.000386 -0.000386 11 C -0.004512 0.000098 0.000098 12 C 0.019115 -0.001244 -0.001244 13 C 0.023963 -0.005102 -0.005102 14 H -0.000022 -0.000027 -0.000027 15 H 0.000019 0.000000 0.000000 16 H -0.000001 -0.000000 -0.000000 17 H 0.000007 0.000000 0.000000 18 H 0.009398 0.000013 0.000013 19 O 8.331222 -0.000422 -0.000422 20 H -0.000422 0.556676 -0.041986 21 H -0.000422 -0.041986 0.556676 Mulliken charges: 1 1 C 0.141438 2 C -0.522753 3 H 0.141489 4 H 0.131360 5 H 0.131360 6 O -0.485814 7 C 0.178778 8 C 1.160223 9 C -0.320896 10 C -0.226154 11 C -0.069738 12 C -0.252703 13 C -0.333796 14 H 0.128436 15 H 0.112271 16 H 0.113914 17 H 0.112188 18 H 0.124781 19 O -0.541434 20 H 0.138525 21 H 0.138525 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.418488 2 C -0.118545 6 O -0.485814 7 C 0.178778 8 C 1.160223 9 C -0.196115 10 C -0.113965 11 C 0.044175 12 C -0.140431 13 C -0.205360 19 O -0.541434 Electronic spatial extent (au): = 2199.2642 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8387 Y= -0.6802 Z= 0.0000 Tot= 2.9191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1906 YY= -47.5875 ZZ= -67.4056 XY= -3.7093 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4627 YY= 13.1404 ZZ= -6.6777 XY= -3.7093 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6840 YYY= -15.3452 ZZZ= 0.0000 XYY= 8.1978 XXY= 4.8074 XXZ= -0.0000 XZZ= 7.4601 YZZ= -14.1945 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.8559 YYYY= -1918.4001 ZZZZ= -88.0610 XXXY= 238.7677 XXXZ= -0.0000 YYYX= 189.8400 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -437.9986 XXZZ= -141.3630 YYZZ= -398.8815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 92.7785 N-N= 5.722516001137D+02 E-N=-2.309823765151D+03 KE= 4.975602023077D+02 Symmetry A' KE= 4.786740470484D+02 Symmetry A" KE= 1.888615525935D+01 B after Tr= -0.000057 -0.000000 0.000812 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,11,A15,12,D14,0 H,9,B17,10,A16,11,D15,0 O,7,B18,8,A17,9,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.51179733 B2=1.09186375 B3=1.0914105 B4=1.0914105 B5=1.45297164 B6=1.34044736 B7=1.49030408 B8=1.39769617 B9=1.3885845 B10=1.39331444 B11=1.39277251 B12=1.39834551 B13=1.08116264 B14=1.08310416 B15=1.08342097 B16=1.08308813 B17=1.08209291 B18=1.2156085 B19=1.09051556 B20=1.09051556 A1=109.26047692 A2=111.13154113 A3=111.13154113 A4=107.69359394 A5=116.85357936 A6=112.84784564 A7=118.28949857 A8=120.23128591 A9=119.98651285 A10=120.02532209 A11=119.59784194 A12=119.80900174 A13=119.78856508 A14=119.99023073 A15=120.11155429 A16=120.68382864 A17=123.94766371 A18=111.99181969 A19=111.99181969 D1=119.3692606 D2=-119.3692606 D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=0. D17=60.97745986 D18=-60.97745986 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O2\BESSELMAN\29-De c-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C9H10O2 ethyl benzoate in water\\0,1\C,-0.000642368,0. ,0.0021484116\C,-0.0041442902,0.,1.5139416833\H,1.0257693926,0.,1.8764 940939\H,-0.5043277357,0.8871800601,1.9062488842\H,-0.5043277357,-0.88 71800601,1.9062488842\O,-1.3838552337,0.,-0.4426535001\C,-1.5941774062 ,0.,-1.7664977929\C,-3.0413350007,0.,-2.1225050047\C,-3.3905560585,0., -3.4758708982\C,-4.7269250929,0.,-3.8530773669\C,-5.72493993,0.,-2.880 8163423\C,-5.38267464,0.,-1.5307534746\C,-4.0460880622,0.,-1.149961206 9\H,-3.7798144201,0.,-0.1021010068\H,-6.1577225234,0.,-0.7741720841\H, -6.7676397044,0.,-3.1750580292\H,-4.9915069473,0.,-4.9033517776\H,-2.6 063334099,0.,-4.2214712608\O,-0.6941017564,0.,-2.5835460407\H,0.490873 5043,-0.8841934346,-0.4050840922\H,0.4908735043,0.8841934346,-0.405084 0922\\Version=ES64L-G16RevC.01\State=1-A'\HF=-499.6069298\RMSD=2.912e- 09\RMSF=4.287e-05\Dipole=-0.712939,0.,0.9003556\Quadrupole=3.4361709,- 4.9647082,1.5285373,0.,7.7329802,0.\PG=CS [SG(C9H6O2),X(H4)]\\@ The archive entry for this job was punched. HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 1 hours 5 minutes 13.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 29.9 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 11:17:20 2020. 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-13362/556499/Gau-18960.chk" ------------------------------- C9H10O2 ethyl benzoate in water ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000642368,0.,0.0021484116 C,0,-0.0041442902,0.,1.5139416833 H,0,1.0257693926,0.,1.8764940939 H,0,-0.5043277357,0.8871800601,1.9062488842 H,0,-0.5043277357,-0.8871800601,1.9062488842 O,0,-1.3838552337,0.,-0.4426535001 C,0,-1.5941774062,0.,-1.7664977929 C,0,-3.0413350007,0.,-2.1225050047 C,0,-3.3905560585,0.,-3.4758708982 C,0,-4.7269250929,0.,-3.8530773669 C,0,-5.72493993,0.,-2.8808163423 C,0,-5.38267464,0.,-1.5307534746 C,0,-4.0460880622,0.,-1.1499612069 H,0,-3.7798144201,0.,-0.1021010068 H,0,-6.1577225234,0.,-0.7741720841 H,0,-6.7676397044,0.,-3.1750580292 H,0,-4.9915069473,0.,-4.9033517776 H,0,-2.6063334099,0.,-4.2214712608 O,0,-0.6941017564,0.,-2.5835460407 H,0,0.4908735043,-0.8841934346,-0.4050840922 H,0,0.4908735043,0.8841934346,-0.4050840922 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.453 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0914 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3404 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4903 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.2156 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3977 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.3983 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3928 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3898 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0831 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.6936 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.9918 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.9918 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.3463 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 108.3463 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.3489 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2605 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.1315 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.1315 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2361 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2361 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.7555 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 116.8536 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.8478 calculate D2E/DX2 analytically ! ! A15 A(6,7,19) 123.2045 calculate D2E/DX2 analytically ! ! A16 A(8,7,19) 123.9477 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 118.2895 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.1127 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 119.5978 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.2313 calculate D2E/DX2 analytically ! ! A21 A(8,9,18) 119.0849 calculate D2E/DX2 analytically ! ! A22 A(10,9,18) 120.6838 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 119.9865 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 119.9019 calculate D2E/DX2 analytically ! ! A25 A(11,10,17) 120.1116 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 120.0253 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 119.9902 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 119.9844 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.128 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.0834 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.7886 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 120.031 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.809 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.16 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.6307 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.6307 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 60.9775 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,4) -179.6533 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,5) -58.3918 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -60.9775 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,4) 58.3918 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,5) 179.6533 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(20,1,6,7) -58.6739 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) 58.6739 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,19) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(19,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(19,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D29 D(18,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(18,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D33 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 0.0 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 -0.000642 0.000000 0.002148 2 6 0 -0.004144 0.000000 1.513942 3 1 0 1.025769 0.000000 1.876494 4 1 0 -0.504328 0.887180 1.906249 5 1 0 -0.504328 -0.887180 1.906249 6 8 0 -1.383855 0.000000 -0.442654 7 6 0 -1.594177 0.000000 -1.766498 8 6 0 -3.041335 -0.000000 -2.122505 9 6 0 -3.390556 0.000000 -3.475871 10 6 0 -4.726925 -0.000000 -3.853077 11 6 0 -5.724940 -0.000000 -2.880816 12 6 0 -5.382675 -0.000000 -1.530753 13 6 0 -4.046088 -0.000000 -1.149961 14 1 0 -3.779814 -0.000000 -0.102101 15 1 0 -6.157723 -0.000000 -0.774172 16 1 0 -6.767640 -0.000000 -3.175058 17 1 0 -4.991507 0.000000 -4.903352 18 1 0 -2.606333 0.000000 -4.221471 19 8 0 -0.694102 0.000000 -2.583546 20 1 0 0.490874 -0.884193 -0.405084 21 1 0 0.490874 0.884193 -0.405084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511797 0.000000 3 H 2.136982 1.091864 0.000000 4 H 2.160182 1.091410 1.768946 0.000000 5 H 2.160182 1.091410 1.768946 1.774360 0.000000 6 O 1.452972 2.394132 3.344359 2.660451 2.660451 7 C 2.380643 3.645475 4.487261 3.932420 3.932420 8 C 3.709443 4.737961 5.703800 4.842969 4.842969 9 C 4.856762 6.030424 6.939146 6.171273 6.171273 10 C 6.099222 7.149094 8.119205 7.196336 7.196336 11 C 6.409295 7.213973 8.258576 7.138478 7.138478 12 C 5.596075 6.180514 7.257926 6.033104 6.033104 13 C 4.206303 4.840835 5.906198 4.761468 4.761468 14 H 3.780610 4.106979 5.196968 3.943269 3.943269 15 H 6.205829 6.565211 7.656931 6.319226 6.319226 16 H 7.475754 8.229920 9.287379 8.113929 8.113929 17 H 6.998047 8.127450 9.064983 8.203202 8.203202 18 H 4.962720 6.298123 7.097700 6.538690 6.538690 19 O 2.677070 4.155171 4.780158 4.580542 4.580542 20 H 1.090516 2.170138 2.504698 3.077410 2.516485 21 H 1.090516 2.170138 2.504698 2.516485 3.077410 6 7 8 9 10 6 O 0.000000 7 C 1.340447 0.000000 8 C 2.359903 1.490304 0.000000 9 C 3.636929 2.479704 1.397696 0.000000 10 C 4.775679 3.764030 2.415801 1.388585 0.000000 11 C 4.978921 4.278423 2.788686 2.409033 1.393314 12 C 4.144215 3.795825 2.414962 2.784245 2.413130 13 C 2.754590 2.528237 1.398346 2.416522 2.787539 14 H 2.420041 2.747221 2.151136 3.396152 3.868700 15 H 4.785365 4.670188 3.395567 3.867349 3.395120 16 H 6.037480 5.361786 3.872107 3.390455 2.150401 17 H 5.736984 4.624035 3.396510 2.144935 1.083088 18 H 3.971639 2.655439 2.143568 1.082093 2.152353 19 O 2.249262 1.215608 2.392083 2.840266 4.227928 20 H 2.073118 2.642477 4.025895 5.027626 6.316318 21 H 2.073118 2.642477 4.025895 5.027626 6.316318 11 12 13 14 15 11 C 0.000000 12 C 1.392773 0.000000 13 C 2.411307 1.389772 0.000000 14 H 3.391869 2.147140 1.081163 0.000000 15 H 2.150640 1.083104 2.144812 2.471058 0.000000 16 H 1.083421 2.149852 3.392324 4.286043 2.477146 17 H 2.151412 3.395207 3.870628 4.951788 4.290709 18 H 3.394564 3.866269 3.392207 4.283254 4.949367 19 O 5.039613 4.805319 3.645679 3.959696 5.755431 20 H 6.748880 6.045453 4.681950 4.371770 6.717280 21 H 6.748880 6.045453 4.681950 4.371770 6.717280 16 17 18 19 20 16 H 0.000000 17 H 2.478235 0.000000 18 H 4.290857 2.480728 0.000000 19 O 6.102274 4.883563 2.517822 0.000000 20 H 7.819243 7.146517 4.993926 2.632805 0.000000 21 H 7.819243 7.146517 4.993926 2.632805 1.768387 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078649 -2.822513 0.000000 2 6 0 0.141995 -4.009194 0.000000 3 1 0 0.727934 -4.930520 0.000000 4 1 0 -0.493684 -4.008711 0.887180 5 1 0 -0.493684 -4.008711 -0.887180 6 8 0 0.265692 -1.618260 0.000000 7 6 0 0.918095 -0.447290 0.000000 8 6 0 0.000000 0.726639 0.000000 9 6 0 0.561412 2.006627 0.000000 10 6 0 -0.256465 3.128788 -0.000000 11 6 0 -1.641891 2.980738 -0.000000 12 6 0 -2.206733 1.707644 -0.000000 13 6 0 -1.390900 0.582529 -0.000000 14 1 0 -1.828816 -0.405976 -0.000000 15 1 0 -3.283588 1.591464 -0.000000 16 1 0 -2.280083 3.856245 -0.000000 17 1 0 0.184273 4.118146 0.000000 18 1 0 1.638699 2.108504 0.000000 19 8 0 2.130622 -0.360795 0.000000 20 1 0 1.716732 -2.805904 -0.884193 21 1 0 1.716732 -2.805904 0.884193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7572029 0.6065838 0.5003130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.2516001137 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 21. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.47D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/556499/Gau-18960.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") 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') 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= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1651 510. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1460 253. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -499.606929844 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 357 NBasis= 357 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 357 NOA= 40 NOB= 40 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.21999748D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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= 78.3553, EpsInf= 1.7778) 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=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.11D-14 1.67D-09 XBig12= 1.46D+02 6.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.11D-14 1.67D-09 XBig12= 3.56D+01 1.34D+00. 60 vectors produced by pass 2 Test12= 2.11D-14 1.67D-09 XBig12= 3.95D-01 6.68D-02. 60 vectors produced by pass 3 Test12= 2.11D-14 1.67D-09 XBig12= 1.71D-03 5.13D-03. 60 vectors produced by pass 4 Test12= 2.11D-14 1.67D-09 XBig12= 5.04D-06 3.49D-04. 54 vectors produced by pass 5 Test12= 2.11D-14 1.67D-09 XBig12= 7.79D-09 9.25D-06. 18 vectors produced by pass 6 Test12= 2.11D-14 1.67D-09 XBig12= 8.33D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.11D-14 1.67D-09 XBig12= 8.29D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 60 vectors. Isotropic polarizability for W= 0.000000 151.63 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17647 -19.12030 -10.31274 -10.23155 -10.19914 Alpha occ. eigenvalues -- -10.19011 -10.18914 -10.18910 -10.18567 -10.18562 Alpha occ. eigenvalues -- -10.16730 -1.11731 -1.02923 -0.87637 -0.79539 Alpha occ. eigenvalues -- -0.76626 -0.76207 -0.67173 -0.62768 -0.61561 Alpha occ. eigenvalues -- -0.57708 -0.54946 -0.50256 -0.50256 -0.48370 Alpha occ. eigenvalues -- -0.46203 -0.45596 -0.43825 -0.43734 -0.41252 Alpha occ. eigenvalues -- -0.39913 -0.38544 -0.37182 -0.36688 -0.36514 Alpha occ. eigenvalues -- -0.35551 -0.31763 -0.29475 -0.27329 -0.27176 Alpha virt. eigenvalues -- -0.06327 -0.02658 0.00165 0.01447 0.02288 Alpha virt. eigenvalues -- 0.03299 0.03336 0.03645 0.04030 0.04858 Alpha virt. eigenvalues -- 0.05773 0.05774 0.06143 0.07084 0.07967 Alpha virt. eigenvalues -- 0.08340 0.08840 0.08928 0.09972 0.11285 Alpha virt. eigenvalues -- 0.12040 0.12785 0.13603 0.13629 0.13700 Alpha virt. eigenvalues -- 0.14349 0.14844 0.15379 0.16103 0.16719 Alpha virt. eigenvalues -- 0.17648 0.17817 0.18060 0.18886 0.19511 Alpha virt. eigenvalues -- 0.19821 0.20187 0.20484 0.20508 0.21098 Alpha virt. eigenvalues -- 0.21586 0.22373 0.22938 0.23186 0.23477 Alpha virt. eigenvalues -- 0.24675 0.25082 0.26489 0.26827 0.27161 Alpha virt. eigenvalues -- 0.27512 0.27946 0.28825 0.29084 0.29299 Alpha virt. eigenvalues -- 0.30378 0.30765 0.31105 0.32737 0.33566 Alpha virt. eigenvalues -- 0.35289 0.36993 0.37429 0.39574 0.40044 Alpha virt. eigenvalues -- 0.43672 0.44174 0.45198 0.45304 0.47621 Alpha virt. eigenvalues -- 0.49461 0.49477 0.49813 0.50721 0.51509 Alpha virt. eigenvalues -- 0.52234 0.52284 0.52798 0.53642 0.54988 Alpha virt. eigenvalues -- 0.56032 0.56904 0.57614 0.58347 0.59613 Alpha virt. eigenvalues -- 0.60242 0.60318 0.61458 0.62060 0.62542 Alpha virt. eigenvalues -- 0.64175 0.64687 0.65483 0.66158 0.66613 Alpha virt. eigenvalues -- 0.67695 0.68526 0.70134 0.71014 0.71423 Alpha virt. eigenvalues -- 0.72204 0.73450 0.75197 0.75211 0.76119 Alpha virt. eigenvalues -- 0.77659 0.79670 0.79672 0.79739 0.80820 Alpha virt. eigenvalues -- 0.81951 0.82716 0.83153 0.83928 0.85700 Alpha virt. eigenvalues -- 0.87381 0.89596 0.90203 0.92495 0.93589 Alpha virt. eigenvalues -- 0.94017 0.96944 0.98860 1.00815 1.01060 Alpha virt. eigenvalues -- 1.04310 1.04379 1.07506 1.10550 1.11523 Alpha virt. eigenvalues -- 1.12764 1.12794 1.15227 1.15715 1.16896 Alpha virt. eigenvalues -- 1.18160 1.20055 1.21071 1.22039 1.22409 Alpha virt. eigenvalues -- 1.24275 1.25214 1.27319 1.27647 1.30224 Alpha virt. eigenvalues -- 1.32712 1.32739 1.32792 1.33707 1.34547 Alpha virt. eigenvalues -- 1.35949 1.38665 1.44017 1.45487 1.46286 Alpha virt. eigenvalues -- 1.48080 1.49866 1.51469 1.52596 1.54540 Alpha virt. eigenvalues -- 1.56287 1.57267 1.57635 1.60637 1.63597 Alpha virt. eigenvalues -- 1.64744 1.67526 1.71267 1.72251 1.74084 Alpha virt. eigenvalues -- 1.75614 1.77578 1.78048 1.79511 1.81607 Alpha virt. eigenvalues -- 1.86700 1.88572 1.91303 1.95322 1.97790 Alpha virt. eigenvalues -- 2.01275 2.04300 2.10624 2.13224 2.13942 Alpha virt. eigenvalues -- 2.18042 2.18548 2.21130 2.21889 2.23127 Alpha virt. eigenvalues -- 2.29466 2.31173 2.33154 2.33747 2.37039 Alpha virt. eigenvalues -- 2.38953 2.39662 2.46794 2.49114 2.52865 Alpha virt. eigenvalues -- 2.56371 2.59241 2.63363 2.65663 2.66493 Alpha virt. eigenvalues -- 2.66585 2.67084 2.69447 2.71891 2.72673 Alpha virt. eigenvalues -- 2.74485 2.76035 2.76461 2.77561 2.79665 Alpha virt. eigenvalues -- 2.81758 2.82872 2.83260 2.85882 2.88555 Alpha virt. eigenvalues -- 2.90370 2.92877 2.97791 3.07716 3.08343 Alpha virt. eigenvalues -- 3.09919 3.11251 3.11976 3.13976 3.17607 Alpha virt. eigenvalues -- 3.19689 3.20348 3.24052 3.25533 3.28342 Alpha virt. eigenvalues -- 3.28521 3.28930 3.29760 3.30072 3.33396 Alpha virt. eigenvalues -- 3.35021 3.36898 3.39039 3.39417 3.41796 Alpha virt. eigenvalues -- 3.42867 3.42967 3.43281 3.44994 3.45714 Alpha virt. eigenvalues -- 3.49074 3.53589 3.54099 3.55168 3.56359 Alpha virt. eigenvalues -- 3.56669 3.58757 3.59046 3.61301 3.62094 Alpha virt. eigenvalues -- 3.63361 3.65452 3.69491 3.72115 3.74691 Alpha virt. eigenvalues -- 3.75786 3.76013 3.79332 3.85783 3.87258 Alpha virt. eigenvalues -- 3.89642 3.90079 3.93484 3.94937 3.96899 Alpha virt. eigenvalues -- 4.02481 4.07012 4.09855 4.15267 4.19091 Alpha virt. eigenvalues -- 4.20548 4.23077 4.23684 4.50692 4.52825 Alpha virt. eigenvalues -- 4.55827 4.64335 4.81866 4.87627 4.99706 Alpha virt. eigenvalues -- 5.06040 5.29150 5.32806 5.44194 5.86610 Alpha virt. eigenvalues -- 6.11692 6.76589 6.89696 6.93368 7.00742 Alpha virt. eigenvalues -- 7.05550 7.11289 7.22640 7.27807 7.47200 Alpha virt. eigenvalues -- 7.53458 23.68668 23.92309 23.95850 23.99919 Alpha virt. eigenvalues -- 24.02739 24.06109 24.13828 24.14053 24.22770 Alpha virt. eigenvalues -- 50.01164 50.06049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146376 0.086151 -0.047248 -0.036528 -0.036528 0.197062 2 C 0.086151 5.276827 0.409593 0.420252 0.420252 -0.076192 3 H -0.047248 0.409593 0.535593 -0.025224 -0.025224 0.010729 4 H -0.036528 0.420252 -0.025224 0.549018 -0.033330 0.000149 5 H -0.036528 0.420252 -0.025224 -0.033330 0.549018 0.000149 6 O 0.197062 -0.076192 0.010729 0.000149 0.000149 8.507751 7 C 0.027461 0.105592 0.004755 -0.007407 -0.007407 0.216952 8 C -0.270475 -0.089370 0.002649 0.005692 0.005692 -0.310411 9 C -0.008799 0.017130 0.000130 0.000359 0.000359 -0.126702 10 C -0.000690 -0.003570 0.000021 -0.000078 -0.000078 -0.018701 11 C -0.005397 0.003683 -0.000020 0.000050 0.000050 0.004739 12 C 0.001023 -0.005556 0.000115 -0.000873 -0.000873 0.118266 13 C 0.005048 0.023479 -0.001153 -0.002589 -0.002589 0.129702 14 H 0.000677 -0.000174 -0.000011 0.000055 0.000055 0.004101 15 H 0.000119 -0.000023 -0.000000 0.000000 0.000000 -0.000029 16 H 0.000016 -0.000005 0.000000 0.000000 0.000000 0.000007 17 H 0.000044 0.000005 -0.000000 -0.000000 -0.000000 0.000035 18 H 0.000641 -0.000052 -0.000000 0.000000 0.000000 0.000274 19 O -0.054885 -0.000478 0.000450 -0.000146 -0.000146 -0.093100 20 H 0.427247 -0.032395 -0.003322 0.006621 -0.007382 -0.039483 21 H 0.427247 -0.032395 -0.003322 -0.007382 0.006621 -0.039483 7 8 9 10 11 12 1 C 0.027461 -0.270475 -0.008799 -0.000690 -0.005397 0.001023 2 C 0.105592 -0.089370 0.017130 -0.003570 0.003683 -0.005556 3 H 0.004755 0.002649 0.000130 0.000021 -0.000020 0.000115 4 H -0.007407 0.005692 0.000359 -0.000078 0.000050 -0.000873 5 H -0.007407 0.005692 0.000359 -0.000078 0.000050 -0.000873 6 O 0.216952 -0.310411 -0.126702 -0.018701 0.004739 0.118266 7 C 7.208188 -2.574901 0.842948 -0.263715 0.047647 -0.163900 8 C -2.574901 8.819650 -0.855242 0.536877 -0.459140 0.227603 9 C 0.842948 -0.855242 7.158383 -0.534684 0.312953 -0.575746 10 C -0.263715 0.536877 -0.534684 5.848142 0.180493 0.468894 11 C 0.047647 -0.459140 0.312953 0.180493 5.259263 0.186300 12 C -0.163900 0.227603 -0.575746 0.468894 0.186300 6.997776 13 C 0.077646 -0.116490 -0.261221 -0.332112 0.189643 -1.335502 14 H -0.014552 -0.086669 0.002026 -0.006552 0.026373 -0.071287 15 H 0.000737 0.028632 -0.003882 0.023287 -0.080898 0.454847 16 H -0.000041 -0.003839 0.022183 -0.075057 0.454738 -0.072233 17 H 0.005832 0.018237 -0.052046 0.437888 -0.079867 0.020880 18 H -0.009680 -0.110033 0.484920 -0.055761 0.033443 -0.013658 19 O 0.361351 0.031871 -0.104147 0.022320 -0.004512 0.019115 20 H -0.018141 0.019722 0.000988 -0.000386 0.000098 -0.001244 21 H -0.018141 0.019722 0.000988 -0.000386 0.000098 -0.001244 13 14 15 16 17 18 1 C 0.005048 0.000677 0.000119 0.000016 0.000044 0.000641 2 C 0.023479 -0.000174 -0.000023 -0.000005 0.000005 -0.000052 3 H -0.001153 -0.000011 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.002589 0.000055 0.000000 0.000000 -0.000000 0.000000 5 H -0.002589 0.000055 0.000000 0.000000 -0.000000 0.000000 6 O 0.129702 0.004101 -0.000029 0.000007 0.000035 0.000274 7 C 0.077646 -0.014552 0.000737 -0.000041 0.005832 -0.009680 8 C -0.116490 -0.086669 0.028632 -0.003839 0.018237 -0.110033 9 C -0.261221 0.002026 -0.003882 0.022183 -0.052046 0.484920 10 C -0.332112 -0.006552 0.023287 -0.075057 0.437888 -0.055761 11 C 0.189643 0.026373 -0.080898 0.454738 -0.079867 0.033443 12 C -1.335502 -0.071287 0.454847 -0.072233 0.020880 -0.013658 13 C 7.514217 0.490994 -0.078616 0.017799 -0.006631 0.008414 14 H 0.490994 0.532275 -0.005102 -0.000318 0.000080 -0.000331 15 H -0.078616 -0.005102 0.553977 -0.005096 -0.000331 0.000087 16 H 0.017799 -0.000318 -0.005096 0.553320 -0.005068 -0.000317 17 H -0.006631 0.000080 -0.000331 -0.005068 0.553836 -0.005088 18 H 0.008414 -0.000331 0.000087 -0.000317 -0.005088 0.532936 19 O 0.023963 -0.000022 0.000019 -0.000001 0.000007 0.009398 20 H -0.005102 -0.000027 0.000000 -0.000000 0.000000 0.000013 21 H -0.005102 -0.000027 0.000000 -0.000000 0.000000 0.000013 19 20 21 1 C -0.054885 0.427247 0.427247 2 C -0.000478 -0.032395 -0.032395 3 H 0.000450 -0.003322 -0.003322 4 H -0.000146 0.006621 -0.007382 5 H -0.000146 -0.007382 0.006621 6 O -0.093100 -0.039483 -0.039483 7 C 0.361351 -0.018141 -0.018141 8 C 0.031871 0.019722 0.019722 9 C -0.104147 0.000988 0.000988 10 C 0.022320 -0.000386 -0.000386 11 C -0.004512 0.000098 0.000098 12 C 0.019115 -0.001244 -0.001244 13 C 0.023963 -0.005102 -0.005102 14 H -0.000022 -0.000027 -0.000027 15 H 0.000019 0.000000 0.000000 16 H -0.000001 -0.000000 -0.000000 17 H 0.000007 0.000000 0.000000 18 H 0.009398 0.000013 0.000013 19 O 8.331222 -0.000422 -0.000422 20 H -0.000422 0.556676 -0.041986 21 H -0.000422 -0.041986 0.556676 Mulliken charges: 1 1 C 0.141437 2 C -0.522753 3 H 0.141489 4 H 0.131360 5 H 0.131360 6 O -0.485814 7 C 0.178778 8 C 1.160223 9 C -0.320896 10 C -0.226153 11 C -0.069738 12 C -0.252702 13 C -0.333796 14 H 0.128436 15 H 0.112271 16 H 0.113914 17 H 0.112188 18 H 0.124781 19 O -0.541434 20 H 0.138525 21 H 0.138525 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.418488 2 C -0.118545 6 O -0.485814 7 C 0.178778 8 C 1.160223 9 C -0.196115 10 C -0.113965 11 C 0.044175 12 C -0.140431 13 C -0.205360 19 O -0.541434 APT charges: 1 1 C 0.713060 2 C 0.038586 3 H -0.004704 4 H -0.008711 5 H -0.008711 6 O -1.221311 7 C 1.844996 8 C -0.319476 9 C 0.009493 10 C -0.105192 11 C 0.027843 12 C -0.102442 13 C 0.005744 14 H 0.086954 15 H 0.046109 16 H 0.048840 17 H 0.046251 18 H 0.088640 19 O -1.080596 20 H -0.052687 21 H -0.052687 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.607687 2 C 0.016460 6 O -1.221311 7 C 1.844996 8 C -0.319476 9 C 0.098133 10 C -0.058941 11 C 0.076683 12 C -0.056333 13 C 0.092699 19 O -1.080596 Electronic spatial extent (au): = 2199.2642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8387 Y= -0.6802 Z= 0.0000 Tot= 2.9191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1906 YY= -47.5875 ZZ= -67.4056 XY= -3.7093 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4627 YY= 13.1404 ZZ= -6.6777 XY= -3.7093 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6840 YYY= -15.3452 ZZZ= 0.0000 XYY= 8.1978 XXY= 4.8074 XXZ= 0.0000 XZZ= 7.4601 YZZ= -14.1945 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.8559 YYYY= -1918.3998 ZZZZ= -88.0610 XXXY= 238.7677 XXXZ= 0.0000 YYYX= 189.8400 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -437.9986 XXZZ= -141.3630 YYZZ= -398.8815 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 92.7785 N-N= 5.722516001137D+02 E-N=-2.309823767106D+03 KE= 4.975602020735D+02 Symmetry A' KE= 4.786740468919D+02 Symmetry A" KE= 1.888615518170D+01 Exact polarizability: 170.746 -12.688 189.117 0.000 -0.000 95.026 Approx polarizability: 203.176 -8.030 202.428 0.000 -0.000 108.998 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3414 0.0003 0.0008 0.0009 5.1806 5.7297 Low frequencies --- 38.0175 74.9544 96.8239 Diagonal vibrational polarizability: 13.4636140 32.8397817 44.5602201 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 -- 37.9940 74.8858 96.8159 Red. masses -- 3.4763 3.8470 2.3479 Frc consts -- 0.0030 0.0127 0.0130 IR Inten -- 0.9369 1.5699 2.8997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 -0.00 0.00 0.21 0.00 -0.00 -0.17 2 6 -0.00 0.00 0.22 -0.00 0.00 -0.19 -0.00 0.00 -0.03 3 1 -0.00 -0.00 0.21 -0.00 0.00 -0.20 -0.00 -0.00 -0.36 4 1 0.14 0.08 0.32 -0.21 -0.14 -0.34 0.29 -0.13 0.18 5 1 -0.14 -0.08 0.32 0.21 0.14 -0.34 -0.29 0.13 0.18 6 8 0.00 -0.00 -0.01 0.00 0.00 0.25 0.00 -0.00 0.16 7 6 -0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.09 8 6 -0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.12 9 6 -0.00 -0.00 0.15 0.00 0.00 0.04 -0.00 0.00 0.07 10 6 0.00 -0.00 0.21 -0.00 0.00 0.04 -0.00 -0.00 -0.05 11 6 0.00 0.00 0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.13 12 6 -0.00 0.00 -0.14 0.00 -0.00 -0.05 0.00 -0.00 -0.06 13 6 -0.00 -0.00 -0.18 0.00 -0.00 -0.04 0.00 -0.00 0.07 14 1 -0.00 0.00 -0.34 0.00 -0.00 -0.06 0.00 -0.00 0.10 15 1 -0.00 0.00 -0.26 0.00 -0.00 -0.09 -0.00 -0.00 -0.11 16 1 0.00 0.00 0.10 -0.00 -0.00 -0.01 -0.00 -0.00 -0.24 17 1 0.00 -0.00 0.37 -0.00 0.00 0.08 -0.00 -0.00 -0.09 18 1 -0.00 -0.00 0.26 -0.00 0.00 0.07 -0.00 0.00 0.11 19 8 -0.00 0.00 -0.17 0.00 -0.00 -0.25 0.00 0.00 -0.04 20 1 -0.14 -0.08 -0.13 0.19 0.15 0.36 -0.25 0.09 -0.35 21 1 0.14 0.08 -0.13 -0.19 -0.15 0.36 0.25 -0.09 -0.35 4 5 6 A' A" A" Frequencies -- 112.9840 186.9197 263.5582 Red. masses -- 3.7742 2.9621 1.3154 Frc consts -- 0.0284 0.0610 0.0538 IR Inten -- 2.8048 1.6610 1.1294 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.10 2 6 0.28 -0.14 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 3 1 0.45 -0.03 -0.00 0.00 0.00 -0.45 0.00 0.00 0.57 4 1 0.28 -0.26 0.00 0.27 -0.24 0.17 -0.30 0.35 -0.22 5 1 0.28 -0.26 -0.00 -0.27 0.24 0.17 0.30 -0.35 -0.22 6 8 -0.08 -0.07 0.00 -0.00 0.00 0.16 -0.00 0.00 0.10 7 6 -0.13 -0.04 0.00 0.00 0.00 0.02 -0.00 -0.00 0.03 8 6 -0.10 -0.02 -0.00 0.00 0.00 -0.18 0.00 0.00 -0.02 9 6 -0.00 -0.06 -0.00 0.00 0.00 -0.17 0.00 0.00 -0.03 10 6 0.10 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 11 6 0.08 0.12 0.00 -0.00 -0.00 0.17 -0.00 -0.00 0.03 12 6 -0.02 0.16 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 13 6 -0.11 0.09 -0.00 0.00 -0.00 -0.17 0.00 0.00 -0.03 14 1 -0.19 0.12 -0.00 0.00 -0.00 -0.24 0.00 -0.00 -0.05 15 1 -0.03 0.25 -0.00 0.00 -0.00 0.09 0.00 -0.00 0.00 16 1 0.15 0.17 0.00 -0.00 -0.00 0.39 -0.00 -0.00 0.08 17 1 0.18 -0.03 0.00 -0.00 0.00 0.07 -0.00 0.00 -0.00 18 1 0.01 -0.15 0.00 0.00 0.00 -0.23 0.00 0.00 -0.05 19 8 -0.13 -0.02 -0.00 0.00 -0.00 0.12 0.00 -0.00 0.01 20 1 0.07 0.11 0.00 -0.10 0.08 -0.09 -0.13 0.05 -0.19 21 1 0.07 0.11 -0.00 0.10 -0.08 -0.09 0.13 -0.05 -0.19 7 8 9 A' A' A' Frequencies -- 265.9338 326.9039 391.1008 Red. masses -- 4.5502 4.7902 4.8838 Frc consts -- 0.1896 0.3016 0.4401 IR Inten -- 8.8540 6.3251 11.6390 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.00 0.01 0.27 0.00 -0.22 -0.01 0.00 2 6 -0.12 0.09 -0.00 0.06 0.29 -0.00 -0.01 -0.22 0.00 3 1 -0.38 -0.08 0.00 0.01 0.26 -0.00 0.32 -0.01 -0.00 4 1 -0.13 0.28 -0.00 0.05 0.33 -0.00 0.00 -0.46 0.01 5 1 -0.13 0.28 0.00 0.05 0.33 0.00 0.00 -0.46 -0.01 6 8 0.19 -0.07 0.00 -0.13 0.10 -0.00 -0.07 0.10 -0.00 7 6 0.01 0.00 0.00 -0.09 0.03 0.00 -0.02 0.11 -0.00 8 6 -0.14 -0.11 -0.00 -0.04 -0.07 0.00 0.01 0.02 0.00 9 6 -0.05 -0.16 -0.00 0.06 -0.15 0.00 0.08 -0.02 -0.00 10 6 0.08 -0.08 -0.00 0.12 -0.14 0.00 0.09 -0.05 0.00 11 6 0.08 0.04 0.00 0.12 -0.14 -0.00 0.09 -0.12 -0.00 12 6 -0.04 0.09 0.00 0.03 -0.11 0.00 0.06 -0.11 -0.00 13 6 -0.16 -0.01 -0.00 -0.03 -0.13 0.00 0.05 -0.08 0.00 14 1 -0.26 0.03 -0.00 -0.01 -0.13 0.00 0.12 -0.11 0.00 15 1 -0.06 0.20 0.00 0.02 -0.03 -0.00 0.05 -0.07 -0.00 16 1 0.15 0.10 0.00 0.15 -0.12 -0.00 0.08 -0.13 -0.00 17 1 0.19 -0.13 -0.00 0.12 -0.14 -0.00 0.04 -0.02 0.00 18 1 -0.04 -0.29 -0.00 0.07 -0.26 -0.00 0.09 -0.08 -0.00 19 8 -0.01 0.26 0.00 -0.08 -0.04 -0.00 -0.04 0.34 -0.00 20 1 0.13 -0.18 -0.01 0.01 0.33 0.00 -0.21 -0.02 0.01 21 1 0.13 -0.18 0.01 0.01 0.33 -0.00 -0.21 -0.02 -0.01 10 11 12 A" A" A' Frequencies -- 414.3070 453.4883 498.1423 Red. masses -- 2.8433 3.5545 5.4006 Frc consts -- 0.2875 0.4307 0.7896 IR Inten -- 0.0047 0.7666 2.5528 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 -0.19 0.11 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 0.00 3 1 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.35 0.16 -0.00 4 1 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.03 -0.30 0.01 5 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.03 -0.30 -0.01 6 8 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.05 0.19 0.00 7 6 -0.00 0.00 -0.01 0.00 -0.00 0.13 0.24 0.05 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.32 -0.08 -0.12 -0.00 9 6 0.00 0.00 0.21 -0.00 0.00 -0.06 -0.13 -0.16 0.00 10 6 0.00 -0.00 -0.20 0.00 0.00 -0.15 -0.02 -0.08 0.00 11 6 0.00 -0.00 -0.01 -0.00 0.00 0.22 -0.01 0.08 -0.00 12 6 0.00 -0.00 0.21 0.00 0.00 -0.14 -0.08 0.09 0.00 13 6 0.00 -0.00 -0.20 0.00 -0.00 -0.07 -0.16 -0.01 -0.00 14 1 0.00 -0.00 -0.47 0.00 -0.00 -0.34 -0.31 0.06 -0.00 15 1 0.00 -0.00 0.44 0.00 0.00 -0.39 -0.09 0.16 0.00 16 1 0.00 -0.00 -0.02 0.00 -0.00 0.45 0.06 0.14 -0.00 17 1 -0.00 -0.00 -0.43 0.00 0.00 -0.42 0.12 -0.15 0.00 18 1 0.00 -0.00 0.48 0.00 -0.00 -0.32 -0.12 -0.21 0.00 19 8 -0.00 0.00 -0.01 0.00 -0.00 -0.07 0.28 -0.11 0.00 20 1 0.00 0.00 0.00 0.06 -0.04 0.05 -0.16 0.07 0.01 21 1 -0.00 -0.00 0.00 -0.06 0.04 0.05 -0.16 0.07 -0.01 13 14 15 A' A' A" Frequencies -- 632.8261 687.3019 700.2316 Red. masses -- 6.4443 6.8612 2.3161 Frc consts -- 1.5205 1.9096 0.6691 IR Inten -- 0.6454 9.7662 29.2993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.07 0.07 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.03 0.08 0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.05 0.09 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 0.03 0.07 -0.00 -0.01 -0.00 -0.00 5 1 0.00 0.00 0.00 0.03 0.07 0.00 0.01 0.00 -0.00 6 8 -0.01 -0.01 0.00 -0.12 -0.09 0.00 0.00 -0.00 0.01 7 6 -0.00 0.00 -0.00 0.02 -0.16 -0.00 0.00 0.00 -0.07 8 6 -0.12 -0.08 0.00 0.18 -0.23 -0.00 -0.00 0.00 -0.12 9 6 -0.31 0.06 0.00 -0.13 -0.17 0.00 0.00 0.00 0.12 10 6 0.04 0.35 -0.00 -0.17 -0.17 -0.00 0.00 0.00 -0.17 11 6 0.12 0.09 0.00 -0.18 0.24 0.00 0.00 -0.00 0.11 12 6 0.34 -0.07 -0.00 0.24 0.10 -0.00 -0.00 -0.00 -0.17 13 6 -0.03 -0.32 0.00 0.26 0.09 0.00 -0.00 -0.00 0.12 14 1 -0.19 -0.25 -0.00 0.03 0.19 0.00 -0.00 -0.00 0.51 15 1 0.33 0.10 0.00 0.28 -0.27 -0.00 -0.00 0.00 0.03 16 1 -0.22 -0.16 0.00 -0.20 0.23 0.00 0.00 -0.00 0.60 17 1 0.20 0.28 -0.00 0.13 -0.30 -0.00 -0.00 0.00 0.03 18 1 -0.30 -0.10 -0.00 -0.16 0.11 0.00 0.00 -0.00 0.51 19 8 -0.01 -0.02 0.00 -0.01 0.17 0.00 0.00 -0.00 0.02 20 1 -0.00 0.01 0.00 -0.07 0.13 0.00 -0.02 0.01 -0.01 21 1 -0.00 0.01 -0.00 -0.07 0.13 -0.00 0.02 -0.01 -0.01 16 17 18 A" A" A" Frequencies -- 721.5896 813.6401 826.4354 Red. masses -- 1.8720 1.2638 2.2481 Frc consts -- 0.5743 0.4929 0.9047 IR Inten -- 139.4638 0.0245 1.8221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 -0.00 -0.07 -0.00 0.00 0.04 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.03 3 1 0.00 0.00 0.01 -0.00 -0.00 0.17 0.00 0.00 -0.13 4 1 0.02 0.02 0.02 0.29 0.29 0.17 -0.22 -0.21 -0.13 5 1 -0.02 -0.02 0.02 -0.29 -0.29 0.17 0.22 0.21 -0.13 6 8 -0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.07 7 6 -0.00 -0.00 0.22 -0.00 0.00 0.09 -0.00 -0.00 0.24 8 6 0.00 -0.00 0.02 -0.00 -0.00 -0.08 0.00 -0.00 -0.18 9 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.02 -0.00 0.00 0.03 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 11 6 -0.00 0.00 -0.09 -0.00 0.00 0.04 0.00 0.00 0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 13 6 0.00 -0.00 -0.08 0.00 -0.00 0.02 0.00 -0.00 0.03 14 1 0.00 0.00 0.29 0.00 0.00 0.00 -0.00 -0.00 0.05 15 1 0.00 -0.00 0.55 0.00 -0.00 -0.18 0.00 -0.00 -0.37 16 1 -0.00 0.00 0.40 -0.00 0.00 -0.18 -0.00 -0.00 -0.41 17 1 0.00 -0.00 0.54 0.00 -0.00 -0.16 -0.00 -0.00 -0.34 18 1 -0.00 0.00 0.28 -0.00 -0.00 0.03 -0.00 0.00 0.10 19 8 -0.00 0.00 -0.07 -0.00 -0.00 -0.02 -0.00 -0.00 -0.06 20 1 0.06 -0.01 0.03 0.39 0.19 0.22 -0.25 -0.17 -0.15 21 1 -0.06 0.01 0.03 -0.39 -0.19 0.22 0.25 0.17 -0.15 19 20 21 A' A" A' Frequencies -- 862.0519 862.2914 882.8976 Red. masses -- 6.0578 1.2491 2.9656 Frc consts -- 2.6524 0.5472 1.3620 IR Inten -- 11.1687 0.0082 9.6865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.00 -0.00 0.00 0.18 -0.08 0.00 2 6 -0.09 -0.03 0.00 0.00 0.00 0.00 0.01 -0.17 0.00 3 1 0.30 0.21 -0.00 -0.00 -0.00 -0.00 -0.57 -0.53 -0.00 4 1 -0.05 -0.35 0.03 -0.00 -0.00 -0.00 -0.06 0.23 -0.04 5 1 -0.05 -0.35 -0.03 0.00 0.00 -0.00 -0.06 0.23 0.04 6 8 0.33 0.18 0.00 -0.00 -0.00 -0.00 -0.14 0.17 -0.00 7 6 -0.19 0.17 -0.00 0.00 -0.00 -0.00 0.00 0.14 -0.00 8 6 -0.03 0.04 0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 9 6 -0.05 -0.08 -0.00 0.00 0.00 -0.07 -0.05 -0.05 0.00 10 6 -0.05 -0.14 -0.00 0.00 0.00 -0.07 -0.02 -0.08 0.00 11 6 -0.05 0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 12 6 0.16 0.01 0.00 -0.00 -0.00 0.07 0.06 0.00 -0.00 13 6 0.11 0.03 0.00 -0.00 -0.00 0.08 0.02 -0.00 -0.00 14 1 0.13 0.03 -0.00 -0.00 -0.00 -0.50 0.01 0.01 0.00 15 1 0.18 -0.17 -0.00 -0.00 0.00 -0.49 0.07 -0.04 0.00 16 1 -0.05 0.06 0.00 0.00 -0.00 0.03 0.02 0.04 0.00 17 1 0.09 -0.21 0.00 -0.00 0.00 0.52 0.06 -0.13 -0.00 18 1 -0.05 -0.09 0.00 0.00 0.00 0.47 -0.05 -0.07 -0.00 19 8 -0.24 -0.16 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 20 1 0.04 -0.20 0.01 -0.00 -0.00 -0.00 0.14 0.15 -0.01 21 1 0.04 -0.20 -0.01 0.00 0.00 -0.00 0.14 0.15 0.01 22 23 24 A" A" A' Frequencies -- 961.5081 998.6181 1017.2801 Red. masses -- 1.4539 1.3817 5.1673 Frc consts -- 0.7919 0.8118 3.1506 IR Inten -- 2.2959 0.0158 15.0330 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 0.01 0.16 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.11 -0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.24 -0.23 0.00 4 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.00 -0.03 5 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 -0.00 0.03 6 8 -0.00 0.00 0.01 0.00 -0.00 0.00 0.06 -0.03 0.00 7 6 0.00 -0.00 -0.06 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 8 6 -0.00 -0.00 0.08 0.00 -0.00 0.01 0.01 -0.03 0.00 9 6 0.00 0.00 -0.10 0.00 0.00 -0.10 0.33 0.03 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.09 0.02 0.02 0.00 11 6 -0.00 0.00 0.10 0.00 -0.00 0.01 -0.21 0.27 -0.00 12 6 0.00 0.00 0.01 -0.00 0.00 -0.10 -0.01 -0.01 0.00 13 6 -0.00 -0.00 -0.11 0.00 -0.00 0.09 -0.12 -0.29 -0.00 14 1 -0.00 -0.00 0.58 0.00 -0.00 -0.47 -0.14 -0.30 0.00 15 1 0.00 0.00 -0.07 -0.00 0.00 0.51 -0.02 -0.07 -0.00 16 1 -0.00 -0.00 -0.57 0.00 -0.00 -0.06 -0.23 0.28 0.00 17 1 0.00 0.00 0.02 -0.00 0.00 -0.46 0.06 0.02 -0.00 18 1 0.00 0.00 0.54 0.00 0.00 0.52 0.35 0.03 0.00 19 8 0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 20 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.05 0.24 0.02 21 1 0.00 -0.01 0.00 -0.00 0.00 0.00 0.05 0.24 -0.02 25 26 27 A" A' A' Frequencies -- 1017.2910 1026.0850 1044.2167 Red. masses -- 1.3179 3.3375 2.2770 Frc consts -- 0.8036 2.0703 1.4628 IR Inten -- 0.0416 43.5357 53.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.29 0.00 -0.01 0.05 -0.00 2 6 0.00 0.00 -0.00 -0.08 -0.19 -0.00 -0.01 -0.02 0.00 3 1 0.00 0.00 0.00 -0.38 -0.37 0.00 -0.04 -0.04 -0.00 4 1 0.00 0.00 0.00 -0.17 -0.02 -0.06 -0.02 0.00 -0.01 5 1 -0.00 -0.00 0.00 -0.17 -0.02 0.06 -0.02 0.00 0.01 6 8 -0.00 0.00 0.00 0.11 -0.08 -0.00 0.01 -0.04 0.00 7 6 0.00 0.00 -0.01 -0.00 -0.07 0.00 0.01 0.01 0.00 8 6 -0.00 0.00 0.01 0.02 -0.05 0.00 -0.01 0.02 0.00 9 6 -0.00 -0.00 -0.04 -0.10 -0.01 0.00 0.05 0.09 -0.00 10 6 -0.00 -0.00 0.09 0.03 0.07 -0.00 -0.14 -0.14 0.00 11 6 0.00 -0.00 -0.10 0.06 -0.10 -0.00 0.07 -0.09 -0.00 12 6 0.00 0.00 0.08 -0.06 -0.01 0.00 0.17 0.09 0.00 13 6 0.00 0.00 -0.04 0.06 0.12 -0.00 -0.10 -0.03 -0.00 14 1 0.00 0.00 0.25 0.07 0.12 0.00 -0.40 0.11 0.00 15 1 0.00 0.00 -0.47 -0.05 -0.03 -0.00 0.14 0.47 -0.00 16 1 0.00 -0.00 0.58 0.04 -0.12 0.00 0.09 -0.09 0.00 17 1 -0.00 -0.00 -0.51 0.01 0.07 0.00 -0.47 -0.01 0.00 18 1 -0.00 -0.00 0.30 -0.11 -0.02 -0.00 0.01 0.48 -0.00 19 8 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 20 1 -0.00 0.00 -0.00 0.07 0.43 0.04 0.00 0.04 0.01 21 1 0.00 -0.00 -0.00 0.07 0.43 -0.04 0.00 0.04 -0.01 28 29 30 A' A' A' Frequencies -- 1098.3227 1124.1244 1139.8722 Red. masses -- 1.6139 2.7471 3.0747 Frc consts -- 1.1471 2.0453 2.3538 IR Inten -- 59.0220 128.8162 139.6074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 0.21 -0.01 0.00 -0.15 -0.09 0.00 2 6 -0.00 -0.00 0.00 -0.16 0.01 -0.00 0.16 -0.02 -0.00 3 1 -0.00 -0.00 -0.00 0.28 0.28 0.00 -0.27 -0.27 0.00 4 1 -0.01 0.00 -0.00 -0.06 -0.44 0.07 0.08 0.42 -0.05 5 1 -0.01 0.00 0.00 -0.06 -0.44 -0.07 0.08 0.42 0.05 6 8 -0.00 -0.05 0.00 -0.06 0.13 -0.00 0.10 0.18 -0.00 7 6 0.00 0.04 0.00 -0.02 -0.12 -0.00 -0.04 -0.12 -0.00 8 6 0.03 0.05 0.00 0.11 -0.14 -0.00 0.11 -0.16 -0.00 9 6 -0.10 0.05 -0.00 0.00 0.02 0.00 0.01 0.02 0.00 10 6 -0.00 -0.09 -0.00 0.00 0.05 -0.00 0.01 0.06 -0.00 11 6 0.06 0.06 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 12 6 -0.08 0.01 0.00 -0.07 0.02 -0.00 -0.07 0.02 -0.00 13 6 0.03 -0.10 -0.00 -0.01 -0.03 0.00 0.01 -0.03 0.00 14 1 0.43 -0.29 0.00 -0.16 0.02 -0.00 -0.13 0.02 -0.00 15 1 -0.11 0.19 -0.00 -0.10 0.19 0.00 -0.10 0.20 0.00 16 1 0.43 0.32 -0.00 0.09 0.03 0.00 0.07 0.01 0.00 17 1 0.26 -0.21 0.00 -0.07 0.09 0.00 -0.07 0.10 -0.00 18 1 -0.15 0.45 -0.00 -0.03 0.36 -0.00 -0.03 0.40 0.00 19 8 -0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.09 -0.00 0.00 20 1 0.00 -0.00 0.00 0.17 0.06 -0.02 -0.17 -0.02 -0.00 21 1 0.00 -0.00 -0.00 0.17 0.06 0.02 -0.17 -0.02 0.00 31 32 33 A" A' A' Frequencies -- 1174.1317 1182.3103 1192.9883 Red. masses -- 1.5329 1.1311 1.1586 Frc consts -- 1.2451 0.9316 0.9715 IR Inten -- 6.7215 1.2936 68.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 2 6 -0.00 0.00 -0.12 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 0.00 0.00 0.25 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.30 0.24 0.11 0.00 0.01 -0.00 0.00 -0.00 0.00 5 1 -0.30 -0.24 0.11 0.00 0.01 0.00 0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.04 -0.00 8 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.00 10 6 -0.00 -0.00 -0.00 -0.06 0.02 -0.00 -0.05 0.01 -0.00 11 6 0.00 0.00 -0.00 0.06 0.04 0.00 -0.01 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.06 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.03 0.00 14 1 0.00 -0.00 -0.01 -0.11 0.04 0.00 0.49 -0.23 0.00 15 1 0.00 -0.00 0.00 0.04 -0.41 0.00 -0.06 0.55 -0.00 16 1 0.00 0.00 -0.00 0.56 0.40 -0.00 -0.04 -0.03 0.00 17 1 -0.00 0.00 0.00 -0.49 0.21 -0.00 -0.37 0.16 0.00 18 1 0.00 -0.00 0.00 0.02 -0.22 0.00 0.05 -0.46 -0.00 19 8 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.45 0.26 -0.14 -0.00 0.00 0.00 -0.00 0.04 -0.00 21 1 0.45 -0.26 -0.14 -0.00 0.00 -0.00 -0.00 0.04 0.00 34 35 36 A' A" A' Frequencies -- 1273.3659 1295.6813 1332.2532 Red. masses -- 4.0891 1.1040 5.1762 Frc consts -- 3.9064 1.0920 5.4130 IR Inten -- 767.7541 1.5802 20.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 2 6 0.02 -0.00 -0.00 0.00 -0.00 0.08 -0.00 -0.00 0.00 3 1 -0.03 -0.03 0.00 0.00 -0.00 -0.11 0.02 0.01 -0.00 4 1 -0.03 0.02 -0.03 -0.18 -0.15 -0.05 0.01 0.02 0.01 5 1 -0.03 0.02 0.03 0.18 0.15 -0.05 0.01 0.02 -0.01 6 8 -0.04 -0.13 0.00 -0.00 -0.00 -0.03 0.03 0.00 -0.00 7 6 0.01 0.37 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 8 6 0.22 -0.18 0.00 -0.00 -0.00 0.00 0.27 0.23 0.00 9 6 0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.00 10 6 -0.01 0.09 0.00 0.00 0.00 -0.00 -0.23 0.07 0.00 11 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.17 0.12 0.00 12 6 -0.09 0.01 0.00 -0.00 0.00 0.00 0.02 -0.25 0.00 13 6 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.20 0.07 -0.00 14 1 -0.31 0.12 0.00 -0.00 0.00 -0.00 -0.15 0.04 0.00 15 1 -0.14 0.40 -0.00 -0.00 -0.00 0.00 -0.06 0.44 0.00 16 1 -0.07 -0.05 -0.00 -0.00 0.00 -0.00 -0.16 -0.12 -0.00 17 1 -0.23 0.19 0.00 -0.00 0.00 0.00 0.48 -0.25 -0.00 18 1 0.00 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.20 -0.00 19 8 -0.04 -0.04 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.00 20 1 0.05 -0.40 0.01 -0.00 0.66 0.00 -0.01 0.11 0.00 21 1 0.05 -0.40 -0.01 0.00 -0.66 0.00 -0.01 0.11 -0.00 37 38 39 A' A' A' Frequencies -- 1351.0979 1399.1481 1419.1418 Red. masses -- 1.4781 1.3198 1.3767 Frc consts -- 1.5898 1.5222 1.6336 IR Inten -- 14.8637 17.9346 7.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.03 -0.11 0.00 0.04 0.09 0.00 2 6 0.00 0.00 0.00 -0.07 -0.04 -0.00 -0.06 -0.13 0.00 3 1 -0.00 -0.00 -0.00 0.35 0.23 0.00 0.47 0.22 -0.00 4 1 -0.00 -0.01 -0.00 0.17 0.25 0.16 0.05 0.46 0.07 5 1 -0.00 -0.01 0.00 0.17 0.25 -0.16 0.05 0.46 -0.07 6 8 -0.01 -0.00 0.00 0.02 -0.03 -0.00 -0.02 0.02 0.00 7 6 0.00 0.03 0.00 -0.01 0.07 0.00 0.01 -0.05 -0.00 8 6 -0.06 -0.05 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 9 6 0.04 -0.11 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 10 6 -0.01 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.07 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 13 6 -0.08 0.07 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 14 1 0.55 -0.21 -0.00 -0.04 0.02 0.00 0.03 -0.01 -0.00 15 1 0.05 -0.27 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 16 1 -0.25 -0.18 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 17 1 -0.29 0.16 0.00 -0.05 0.03 0.00 0.02 -0.02 -0.00 18 1 -0.02 0.57 0.00 -0.01 0.03 0.00 0.00 -0.02 -0.00 19 8 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 20 1 0.00 -0.02 0.00 0.05 0.52 0.06 -0.02 -0.36 -0.05 21 1 0.00 -0.02 -0.00 0.05 0.52 -0.06 -0.02 -0.36 0.05 40 41 42 A" A' A' Frequencies -- 1477.0286 1483.0056 1485.2161 Red. masses -- 1.0381 2.1530 1.0516 Frc consts -- 1.3344 2.7899 1.3667 IR Inten -- 10.4498 20.5775 2.7378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.03 0.03 0.00 2 6 -0.00 -0.00 -0.05 -0.00 0.00 0.00 -0.04 0.01 0.00 3 1 -0.00 -0.00 0.70 0.01 0.00 -0.00 -0.25 -0.14 -0.00 4 1 0.10 -0.49 0.05 -0.00 0.00 -0.00 0.45 -0.08 0.34 5 1 -0.10 0.49 0.05 -0.00 0.00 0.00 0.45 -0.08 -0.34 6 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 7 6 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.13 -0.10 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.10 -0.03 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.08 0.12 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.11 -0.07 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.08 -0.12 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.01 0.10 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.16 0.05 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.03 0.47 0.00 0.00 0.01 -0.00 16 1 0.00 0.00 0.00 0.53 0.39 -0.00 0.01 0.00 -0.00 17 1 0.00 -0.00 0.00 0.41 -0.08 -0.00 0.01 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.09 0.17 0.00 0.00 0.00 0.00 19 8 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.04 0.01 0.00 0.02 -0.00 0.02 -0.28 -0.04 -0.21 21 1 -0.04 -0.01 0.00 0.02 -0.00 -0.02 -0.28 -0.04 0.21 43 44 45 A' A' A' Frequencies -- 1509.7018 1525.6354 1616.3814 Red. masses -- 1.0912 2.1516 5.4667 Frc consts -- 1.4654 2.9506 8.4151 IR Inten -- 17.7409 1.3111 17.5941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 2 6 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 1 -0.15 -0.08 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 4 1 0.26 -0.03 0.20 0.03 -0.00 0.03 0.00 0.00 0.00 5 1 0.26 -0.03 -0.20 0.03 -0.00 -0.03 0.00 0.00 -0.00 6 8 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.01 -0.02 0.00 0.00 -0.04 0.00 -0.07 0.02 -0.00 8 6 0.00 -0.00 -0.00 -0.08 0.12 0.00 -0.23 -0.17 0.00 9 6 0.00 0.01 0.00 -0.04 -0.11 -0.00 0.09 0.18 -0.00 10 6 -0.01 -0.00 -0.00 0.15 -0.03 0.00 -0.21 -0.06 -0.00 11 6 0.01 -0.00 0.00 -0.05 0.08 -0.00 0.29 0.21 -0.00 12 6 0.00 0.01 -0.00 -0.02 -0.15 0.00 -0.14 -0.15 -0.00 13 6 -0.01 0.00 0.00 0.12 -0.00 -0.00 0.22 0.01 0.00 14 1 0.04 -0.02 0.00 -0.39 0.24 0.00 -0.23 0.23 -0.00 15 1 0.01 -0.04 -0.00 -0.10 0.46 -0.00 -0.19 0.14 0.00 16 1 0.00 -0.01 -0.00 -0.09 0.08 0.00 -0.43 -0.32 0.00 17 1 0.03 -0.02 0.00 -0.43 0.24 0.00 0.11 -0.23 0.00 18 1 0.01 -0.04 0.00 -0.10 0.41 -0.00 0.14 -0.25 -0.00 19 8 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.07 -0.00 0.00 20 1 0.47 -0.13 0.37 0.07 -0.04 0.05 0.00 -0.02 0.00 21 1 0.47 -0.13 -0.37 0.07 -0.04 -0.05 0.00 -0.02 -0.00 46 47 48 A' A' A' Frequencies -- 1635.6937 1708.2837 3036.8377 Red. masses -- 5.4173 12.1350 1.0349 Frc consts -- 8.5396 20.8646 5.6233 IR Inten -- 31.9774 614.9639 22.3213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.03 -0.03 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.01 0.01 -0.00 0.03 0.04 -0.00 3 1 -0.00 -0.00 -0.00 0.07 0.05 0.00 0.31 -0.47 -0.00 4 1 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.33 0.01 0.48 5 1 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.33 0.01 -0.48 6 8 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.03 0.02 0.00 0.79 0.02 0.00 -0.00 -0.00 0.00 8 6 0.11 -0.17 0.00 -0.15 -0.03 -0.00 0.00 0.00 0.00 9 6 -0.10 0.29 -0.00 0.04 0.06 0.00 -0.00 -0.00 0.00 10 6 0.21 -0.19 -0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 11 6 -0.07 0.12 0.00 0.04 0.04 0.00 -0.00 0.00 -0.00 12 6 0.10 -0.26 -0.00 -0.01 -0.06 0.00 -0.00 0.00 -0.00 13 6 -0.23 0.18 0.00 0.03 0.04 -0.00 0.00 0.00 0.00 14 1 0.39 -0.08 -0.00 0.01 0.06 0.00 0.00 -0.00 0.00 15 1 0.04 0.35 0.00 -0.02 0.07 -0.00 0.00 0.00 -0.00 16 1 -0.11 0.11 -0.00 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 17 1 -0.34 0.05 -0.00 0.04 -0.05 0.00 -0.00 -0.00 -0.00 18 1 -0.04 -0.41 0.00 0.06 -0.04 0.00 -0.00 -0.00 0.00 19 8 0.00 -0.00 -0.00 -0.50 -0.03 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.02 0.14 -0.06 0.01 0.00 -0.01 21 1 -0.00 0.01 0.00 -0.02 0.14 0.06 0.01 0.00 0.01 49 50 51 A' A" A' Frequencies -- 3057.2210 3090.9242 3102.8613 Red. masses -- 1.0572 1.1060 1.1010 Frc consts -- 5.8218 6.2255 6.2452 IR Inten -- 26.3397 0.0279 34.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.00 -0.00 0.00 -0.07 0.01 -0.00 0.00 2 6 -0.01 0.01 0.00 -0.00 0.00 0.06 0.07 -0.06 0.00 3 1 0.06 -0.09 0.00 0.00 -0.00 0.01 -0.43 0.69 0.00 4 1 0.02 0.00 -0.04 0.29 -0.01 -0.39 -0.22 -0.01 0.33 5 1 0.02 0.00 0.04 -0.29 0.01 -0.39 -0.22 -0.01 -0.33 6 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.39 -0.01 0.58 -0.30 -0.01 0.41 -0.05 -0.00 0.08 21 1 -0.39 -0.01 -0.58 0.30 0.01 0.41 -0.05 -0.00 -0.08 52 53 54 A" A' A' Frequencies -- 3113.9629 3169.4059 3179.1843 Red. masses -- 1.1074 1.0866 1.0897 Frc consts -- 6.3269 6.4311 6.4892 IR Inten -- 62.6444 0.2665 14.3960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 -0.30 0.00 0.41 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.30 -0.00 0.41 0.00 0.00 0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.05 -0.00 11 6 0.00 -0.00 -0.00 0.04 -0.05 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.06 -0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 14 1 0.00 0.00 -0.00 -0.04 -0.09 -0.00 -0.06 -0.14 0.00 15 1 0.00 -0.00 -0.00 0.48 0.05 0.00 0.67 0.07 0.00 16 1 -0.00 0.00 0.00 -0.41 0.57 0.00 -0.02 0.02 0.00 17 1 -0.00 -0.00 0.00 -0.20 -0.45 -0.00 0.28 0.62 -0.00 18 1 -0.00 -0.00 0.00 0.13 0.01 -0.00 -0.23 -0.03 0.00 19 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.28 -0.02 0.39 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.28 0.02 0.39 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 56 57 A' A' A' Frequencies -- 3188.3121 3199.4764 3208.1088 Red. masses -- 1.0939 1.0936 1.0929 Frc consts -- 6.5519 6.5959 6.6275 IR Inten -- 21.6928 11.1246 4.7313 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 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.03 0.00 -0.00 -0.08 -0.01 0.00 0.01 0.00 -0.00 10 6 -0.02 -0.03 0.00 -0.01 -0.03 -0.00 0.00 0.01 0.00 11 6 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 12 6 0.04 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 13 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.08 -0.00 14 1 0.08 0.18 -0.00 0.05 0.11 0.00 0.39 0.87 0.00 15 1 -0.48 -0.05 0.00 -0.05 -0.01 -0.00 0.26 0.03 0.00 16 1 -0.40 0.55 0.00 -0.09 0.13 -0.00 0.05 -0.07 -0.00 17 1 0.16 0.34 -0.00 0.15 0.35 0.00 -0.03 -0.06 -0.00 18 1 -0.34 -0.04 -0.00 0.89 0.09 0.00 -0.07 -0.01 -0.00 19 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 150.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 654.555106 2975.254637 3607.223999 X -0.317823 0.948150 0.000000 Y 0.948150 0.317823 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13232 0.02911 0.02401 Rotational constants (GHZ): 2.75720 0.60658 0.50031 Zero-point vibrational energy 448282.5 (Joules/Mol) 107.14208 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.66 107.74 139.30 162.56 268.94 (Kelvin) 379.20 382.62 470.34 562.71 596.10 652.47 716.72 910.50 988.87 1007.48 1038.21 1170.65 1189.06 1240.30 1240.65 1270.29 1383.40 1436.79 1463.64 1463.65 1476.31 1502.39 1580.24 1617.36 1640.02 1689.31 1701.08 1716.44 1832.09 1864.20 1916.82 1943.93 2013.06 2041.83 2125.11 2133.71 2136.89 2172.12 2195.05 2325.61 2353.40 2457.84 4369.33 4398.66 4447.15 4464.33 4480.30 4560.07 4574.14 4587.27 4603.33 4615.75 Zero-point correction= 0.170742 (Hartree/Particle) Thermal correction to Energy= 0.180902 Thermal correction to Enthalpy= 0.181846 Thermal correction to Gibbs Free Energy= 0.133977 Sum of electronic and zero-point Energies= -499.436188 Sum of electronic and thermal Energies= -499.426028 Sum of electronic and thermal Enthalpies= -499.425084 Sum of electronic and thermal Free Energies= -499.472953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.518 37.515 100.750 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 30.331 Vibrational 111.740 31.553 29.491 Vibration 1 0.594 1.982 5.361 Vibration 2 0.599 1.966 4.021 Vibration 3 0.603 1.951 3.517 Vibration 4 0.607 1.939 3.217 Vibration 5 0.632 1.858 2.258 Vibration 6 0.670 1.740 1.638 Vibration 7 0.672 1.736 1.622 Vibration 8 0.711 1.622 1.275 Vibration 9 0.759 1.489 0.996 Vibration 10 0.778 1.439 0.912 Vibration 11 0.812 1.353 0.785 Vibration 12 0.854 1.254 0.663 Q Log10(Q) Ln(Q) Total Bot 0.237205D-61 -61.624875 -141.896519 Total V=0 0.814367D+17 16.910820 38.938603 Vib (Bot) 0.345996D-75 -75.460929 -173.755210 Vib (Bot) 1 0.544651D+01 0.736119 1.694976 Vib (Bot) 2 0.275221D+01 0.439681 1.012403 Vib (Bot) 3 0.212106D+01 0.326552 0.751914 Vib (Bot) 4 0.181158D+01 0.258059 0.594202 Vib (Bot) 5 0.107192D+01 0.030162 0.069450 Vib (Bot) 6 0.735662D+00 -0.133322 -0.306985 Vib (Bot) 7 0.728224D+00 -0.137735 -0.317147 Vib (Bot) 8 0.572647D+00 -0.242113 -0.557486 Vib (Bot) 9 0.458678D+00 -0.338492 -0.779407 Vib (Bot) 10 0.425651D+00 -0.370946 -0.854136 Vib (Bot) 11 0.377078D+00 -0.423568 -0.975302 Vib (Bot) 12 0.330475D+00 -0.480861 -1.107224 Vib (V=0) 0.118786D+04 3.074767 7.079912 Vib (V=0) 1 0.596942D+01 0.775932 1.786649 Vib (V=0) 2 0.329726D+01 0.518153 1.193091 Vib (V=0) 3 0.267919D+01 0.428004 0.985515 Vib (V=0) 4 0.237932D+01 0.376453 0.866814 Vib (V=0) 5 0.168280D+01 0.226032 0.520457 Vib (V=0) 6 0.138949D+01 0.142856 0.328939 Vib (V=0) 7 0.138335D+01 0.140933 0.324509 Vib (V=0) 8 0.126021D+01 0.100444 0.231281 Vib (V=0) 9 0.117852D+01 0.071336 0.164257 Vib (V=0) 10 0.115664D+01 0.063199 0.145521 Vib (V=0) 11 0.112625D+01 0.051635 0.118893 Vib (V=0) 12 0.109934D+01 0.041134 0.094714 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722581D+08 7.858886 18.095755 Rotational 0.948784D+06 5.977167 13.762936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125238 -0.000000000 0.000041994 2 6 -0.000011625 0.000000000 -0.000004326 3 1 -0.000002374 -0.000000000 -0.000000442 4 1 -0.000005930 0.000006300 0.000002084 5 1 -0.000005930 -0.000006300 0.000002084 6 8 -0.000093035 0.000000000 -0.000063123 7 6 -0.000123534 0.000000000 0.000181964 8 6 -0.000042639 0.000000000 -0.000013523 9 6 0.000025853 0.000000000 0.000003234 10 6 -0.000022750 0.000000000 0.000020991 11 6 0.000025561 -0.000000000 -0.000001041 12 6 0.000016693 -0.000000000 -0.000022472 13 6 0.000011972 -0.000000000 -0.000006686 14 1 0.000004418 -0.000000000 0.000000044 15 1 0.000004365 -0.000000000 -0.000000914 16 1 0.000004817 0.000000000 0.000003267 17 1 0.000003435 -0.000000000 0.000004162 18 1 -0.000001171 0.000000000 0.000012073 19 8 0.000118060 -0.000000000 -0.000128389 20 1 -0.000015712 0.000002587 -0.000015490 21 1 -0.000015712 -0.000002587 -0.000015490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181964 RMS 0.000042855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173732 RMS 0.000022617 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 --- 0.00239 0.00257 0.00328 0.01594 0.01706 Eigenvalues --- 0.01763 0.01895 0.02131 0.02346 0.02504 Eigenvalues --- 0.02729 0.02865 0.02871 0.04286 0.04444 Eigenvalues --- 0.04575 0.06092 0.07038 0.09375 0.10797 Eigenvalues --- 0.11233 0.11625 0.11901 0.12372 0.12423 Eigenvalues --- 0.12618 0.13309 0.16466 0.18602 0.19440 Eigenvalues --- 0.19638 0.20408 0.22362 0.22652 0.23934 Eigenvalues --- 0.26302 0.28607 0.29831 0.32161 0.33209 Eigenvalues --- 0.33470 0.33580 0.34324 0.34908 0.35419 Eigenvalues --- 0.35570 0.35828 0.35905 0.36290 0.37763 Eigenvalues --- 0.41024 0.42542 0.44403 0.45601 0.45790 Eigenvalues --- 0.50289 0.80338 Angle between quadratic step and forces= 49.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014101 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.98D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 -0.00000 0.00000 -0.00006 -0.00006 2.85683 R2 2.74572 0.00007 0.00000 0.00044 0.00044 2.74616 R3 2.06078 -0.00000 0.00000 -0.00004 -0.00004 2.06074 R4 2.06078 -0.00000 0.00000 -0.00004 -0.00004 2.06074 R5 2.06332 -0.00000 0.00000 -0.00001 -0.00001 2.06332 R6 2.06247 0.00001 0.00000 0.00002 0.00002 2.06249 R7 2.06247 0.00001 0.00000 0.00002 0.00002 2.06249 R8 2.53308 -0.00006 0.00000 -0.00026 -0.00026 2.53281 R9 2.81627 -0.00003 0.00000 -0.00006 -0.00006 2.81621 R10 2.29717 0.00017 0.00000 0.00028 0.00028 2.29745 R11 2.64126 -0.00003 0.00000 -0.00007 -0.00007 2.64119 R12 2.64249 -0.00004 0.00000 -0.00008 -0.00008 2.64241 R13 2.62404 -0.00001 0.00000 0.00001 0.00001 2.62405 R14 2.04486 -0.00001 0.00000 -0.00003 -0.00003 2.04483 R15 2.63298 -0.00003 0.00000 -0.00006 -0.00006 2.63292 R16 2.04674 -0.00001 0.00000 -0.00001 -0.00001 2.04673 R17 2.63196 -0.00002 0.00000 -0.00004 -0.00004 2.63192 R18 2.04737 -0.00001 0.00000 -0.00001 -0.00001 2.04736 R19 2.62629 -0.00003 0.00000 -0.00005 -0.00005 2.62624 R20 2.04677 -0.00000 0.00000 -0.00001 -0.00001 2.04676 R21 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A1 1.87961 -0.00003 0.00000 -0.00024 -0.00024 1.87936 A2 1.95463 0.00002 0.00000 0.00028 0.00028 1.95491 A3 1.95463 0.00002 0.00000 0.00028 0.00028 1.95491 A4 1.89100 -0.00000 0.00000 -0.00022 -0.00022 1.89078 A5 1.89100 -0.00000 0.00000 -0.00022 -0.00022 1.89078 A6 1.89105 -0.00001 0.00000 0.00010 0.00010 1.89114 A7 1.90696 0.00000 0.00000 0.00006 0.00006 1.90702 A8 1.93961 -0.00000 0.00000 -0.00004 -0.00004 1.93957 A9 1.93961 -0.00000 0.00000 -0.00004 -0.00004 1.93957 A10 1.88908 0.00000 0.00000 0.00001 0.00001 1.88909 A11 1.88908 0.00000 0.00000 0.00001 0.00001 1.88909 A12 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A13 2.03948 -0.00001 0.00000 -0.00004 -0.00004 2.03944 A14 1.96957 -0.00000 0.00000 0.00008 0.00008 1.96965 A15 2.15032 0.00002 0.00000 0.00006 0.00006 2.15039 A16 2.16329 -0.00002 0.00000 -0.00014 -0.00014 2.16315 A17 2.06454 -0.00001 0.00000 -0.00002 -0.00002 2.06452 A18 2.13127 -0.00002 0.00000 -0.00009 -0.00009 2.13118 A19 2.08738 0.00003 0.00000 0.00012 0.00012 2.08749 A20 2.09843 -0.00002 0.00000 -0.00007 -0.00007 2.09836 A21 2.07842 -0.00000 0.00000 -0.00004 -0.00004 2.07838 A22 2.10633 0.00002 0.00000 0.00011 0.00011 2.10644 A23 2.09416 -0.00001 0.00000 -0.00001 -0.00001 2.09414 A24 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A25 2.09634 0.00000 0.00000 0.00002 0.00002 2.09636 A26 2.09484 0.00000 0.00000 0.00003 0.00003 2.09487 A27 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A28 2.09412 -0.00000 0.00000 -0.00004 -0.00004 2.09408 A29 2.09663 0.00000 0.00000 0.00001 0.00001 2.09664 A30 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A31 2.09070 -0.00000 0.00000 -0.00001 -0.00001 2.09070 A32 2.09494 -0.00001 0.00000 -0.00007 -0.00007 2.09486 A33 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A34 2.09719 0.00001 0.00000 0.00007 0.00007 2.09726 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05821 0.00000 0.00000 0.00003 0.00003 -1.05818 D3 1.05821 -0.00000 0.00000 -0.00003 -0.00003 1.05818 D4 1.06426 0.00001 0.00000 0.00027 0.00027 1.06452 D5 -3.13554 0.00001 0.00000 0.00030 0.00030 -3.13524 D6 -1.01913 0.00001 0.00000 0.00024 0.00024 -1.01889 D7 -1.06426 -0.00001 0.00000 -0.00027 -0.00027 -1.06452 D8 1.01913 -0.00001 0.00000 -0.00024 -0.00024 1.01889 D9 3.13554 -0.00001 0.00000 -0.00030 -0.00030 3.13524 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02405 0.00001 0.00000 0.00006 0.00006 -1.02399 D12 1.02405 -0.00001 0.00000 -0.00006 -0.00006 1.02399 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-7.974130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,6) 1.453 -DE/DX = 0.0001 ! ! R3 R(1,20) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3404 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.4903 -DE/DX = 0.0 ! ! R10 R(7,19) 1.2156 -DE/DX = 0.0002 ! ! R11 R(8,9) 1.3977 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3983 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3886 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0821 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3928 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0834 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3898 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0831 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.6936 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.9918 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.9918 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.3463 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.3463 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.3489 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2605 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1315 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.1315 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2361 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2361 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.7555 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.8536 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.8478 -DE/DX = 0.0 ! ! A15 A(6,7,19) 123.2045 -DE/DX = 0.0 ! ! A16 A(8,7,19) 123.9477 -DE/DX = 0.0 ! ! A17 A(7,8,9) 118.2895 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.1127 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.5978 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.2313 -DE/DX = 0.0 ! ! A21 A(8,9,18) 119.0849 -DE/DX = 0.0 ! ! A22 A(10,9,18) 120.6838 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.9865 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.9019 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.1116 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.0253 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.9902 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9844 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.128 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.0834 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.7886 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.031 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.809 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.16 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.6307 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.6307 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 60.9775 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -179.6533 -DE/DX = 0.0 ! ! D6 D(20,1,2,5) -58.3918 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.9775 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 58.3918 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) 179.6533 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) -58.6739 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) 58.6739 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,19) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(19,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(19,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 0.0 -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 0.114844D+01 0.291905D+01 0.973691D+01 x -0.712939D+00 -0.181211D+01 -0.604455D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.900356D+00 0.228848D+01 0.763353D+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 0.151629D+03 0.224692D+02 0.250003D+02 aniso 0.891353D+02 0.132085D+02 0.146964D+02 xx 0.190084D+03 0.281675D+02 0.313406D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.950257D+02 0.140814D+02 0.156676D+02 zx 0.119289D+02 0.176768D+01 0.196681D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.169779D+03 0.251586D+02 0.279928D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00156867 0.00000000 0.00393646 6 1.76989240 0.00000000 2.24777494 1 3.72103211 0.00000000 1.57668815 1 1.48909041 1.67652734 3.41575447 1 1.48909041 -1.67652734 3.41575447 8 -2.56947416 0.00000000 0.96763176 6 -4.43409317 0.00000000 -0.74691835 6 -6.99570382 -0.00000000 0.42334151 6 -9.10073464 0.00000000 -1.17200024 6 -11.52308063 -0.00000000 -0.16311524 6 -11.86106840 -0.00000000 2.44808412 6 -9.77021743 -0.00000000 4.04669236 6 -7.34334258 -0.00000000 3.04286454 1 -5.71959304 -0.00000000 4.28290498 1 -10.03089605 -0.00000000 6.07679458 1 -13.75101425 -0.00000000 3.23537322 1 -13.14715593 -0.00000000 -1.40871702 1 -8.81358151 0.00000000 -3.19659709 8 -4.05911996 0.00000000 -3.01327488 1 0.25202046 -1.67088343 -1.17598691 1 0.25202046 1.67088343 -1.17598691 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.114844D+01 0.291905D+01 0.973691D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.114844D+01 0.291905D+01 0.973691D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.151629D+03 0.224692D+02 0.250003D+02 aniso 0.891353D+02 0.132085D+02 0.146964D+02 xx 0.193870D+03 0.287286D+02 0.319649D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.950257D+02 0.140814D+02 0.156676D+02 zx -0.714744D+01 -0.105914D+01 -0.117845D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.165993D+03 0.245976D+02 0.273685D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H10O2\BESSELMAN\29-De c-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C9H10O2 ethyl benzoate in water\\0,1\C,-0.000642368,0., 0.0021484116\C,-0.0041442902,0.,1.5139416833\H,1.0257693926,0.,1.87649 40939\H,-0.5043277357,0.8871800601,1.9062488842\H,-0.5043277357,-0.887 1800601,1.9062488842\O,-1.3838552337,0.,-0.4426535001\C,-1.5941774062, 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I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 2 hours 16 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 11 minutes 22.0 seconds. File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 11:28:43 2020.