Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632225/Gau-13715.inp" -scrdir="/scratch/webmo-13362/632225/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13716. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C14H12O2 benzoin N (PCM=ethanol) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.55085 B2 1.4927 B3 1.40041 B4 1.38995 B5 1.39174 B6 1.39428 B7 1.40158 B8 1.08211 B9 1.08316 B10 1.08341 B11 1.08301 B12 1.08103 B13 1.21779 B14 1.51284 B15 1.39551 B16 1.39171 B17 1.39148 B18 1.39239 B19 1.3951 B20 1.08361 B21 1.08353 B22 1.08343 B23 1.08351 B24 1.08483 B25 1.43271 B26 0.9656 B27 1.08988 A1 118.51931 A2 122.81781 A3 120.32332 A4 120.13839 A5 119.98625 A6 119.01506 A7 118.80201 A8 119.96342 A9 120.01853 A10 119.75069 A11 119.05297 A12 120.23372 A13 113.03971 A14 119.03775 A15 120.79861 A16 119.99682 A17 119.59575 A18 118.79924 A19 120.53925 A20 119.69055 A21 120.17351 A22 120.18657 A23 119.63616 A24 108.1083 A25 109.56975 A26 108.37068 D1 2.31313 D2 -179.61804 D3 0.17703 D4 -0.17527 D5 0.02267 D6 -179.9861 D7 -179.7279 D8 179.96556 D9 -179.74066 D10 179.15851 D11 178.35417 D12 160.55147 D13 -16.30086 D14 179.07755 D15 0.37756 D16 -0.06627 D17 -0.37286 D18 -179.72223 D19 -179.84028 D20 -179.93223 D21 -179.49419 D22 179.38868 D23 -72.02462 D24 -57.63347 D25 41.01606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,15) 1.5128 estimate D2E/DX2 ! ! R3 R(1,26) 1.4327 estimate D2E/DX2 ! ! R4 R(1,28) 1.0899 estimate D2E/DX2 ! ! R5 R(2,3) 1.4927 estimate D2E/DX2 ! ! R6 R(2,14) 1.2178 estimate D2E/DX2 ! ! R7 R(3,4) 1.4004 estimate D2E/DX2 ! ! R8 R(3,8) 1.4016 estimate D2E/DX2 ! ! R9 R(4,5) 1.39 estimate D2E/DX2 ! ! R10 R(4,13) 1.081 estimate D2E/DX2 ! ! R11 R(5,6) 1.3917 estimate D2E/DX2 ! ! R12 R(5,12) 1.083 estimate D2E/DX2 ! ! R13 R(6,7) 1.3943 estimate D2E/DX2 ! ! R14 R(6,11) 1.0834 estimate D2E/DX2 ! ! R15 R(7,8) 1.3865 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0821 estimate D2E/DX2 ! ! R18 R(15,16) 1.3955 estimate D2E/DX2 ! ! R19 R(15,20) 1.3951 estimate D2E/DX2 ! ! R20 R(16,17) 1.3917 estimate D2E/DX2 ! ! R21 R(16,25) 1.0848 estimate D2E/DX2 ! ! R22 R(17,18) 1.3915 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3924 estimate D2E/DX2 ! ! R25 R(18,23) 1.0834 estimate D2E/DX2 ! ! R26 R(19,20) 1.3912 estimate D2E/DX2 ! ! R27 R(19,22) 1.0835 estimate D2E/DX2 ! ! R28 R(20,21) 1.0836 estimate D2E/DX2 ! ! R29 R(26,27) 0.9656 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.0397 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.1083 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.3707 estimate D2E/DX2 ! ! A4 A(15,1,26) 114.198 estimate D2E/DX2 ! ! A5 A(15,1,28) 107.8891 estimate D2E/DX2 ! ! A6 A(26,1,28) 104.7786 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5193 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.2337 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.226 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.8178 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.1662 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.0151 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3233 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.6158 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.053 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1384 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7507 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1109 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9863 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9952 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0185 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9521 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0844 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9634 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5842 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.802 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.6133 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.0377 estimate D2E/DX2 ! ! A29 A(1,15,20) 122.1606 estimate D2E/DX2 ! ! A30 A(16,15,20) 118.7992 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.7986 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.6362 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.5648 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9968 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8141 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1866 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.5957 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.23 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1735 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2421 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0673 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.6906 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.566 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.5393 estimate D2E/DX2 ! ! A45 A(19,20,21) 118.8944 estimate D2E/DX2 ! ! A46 A(1,26,27) 109.5697 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 160.5515 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -21.0944 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -72.0246 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 106.3296 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 41.0161 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -140.6298 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -16.3009 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 163.1302 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -140.4541 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 38.977 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 103.5113 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -77.0576 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -57.6335 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 69.1204 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -173.0503 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 2.3131 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -177.3305 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -176.024 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 4.3324 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.618 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 1.4165 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0227 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -178.9427 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.431 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.3286 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.2265 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.9861 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.177 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.7407 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.1585 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.7592 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.1753 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.8315 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.7421 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.2511 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0277 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.9299 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.9656 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.0768 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.2298 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.985 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.7279 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.0273 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 179.0775 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.1609 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.3729 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.3887 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.3706 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 0.8454 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.0618 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.7222 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.3776 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8076 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.3842 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.0459 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.0663 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6236 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.4942 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1957 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2422 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8432 estimate D2E/DX2 ! ! D62 D(23,18,19,20) -179.9322 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.1532 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.2448 estimate D2E/DX2 ! ! D65 D(18,19,20,21) -179.9676 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.8403 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.0527 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.550849 3 6 0 1.311569 0.000000 2.263545 4 6 0 2.539910 0.047501 1.592673 5 6 0 3.731327 0.037068 2.308490 6 6 0 3.710749 -0.024472 3.698712 7 6 0 2.493056 -0.072115 4.376188 8 6 0 1.303571 -0.057549 3.663924 9 1 0 0.352499 -0.094369 4.178772 10 1 0 2.475201 -0.121181 5.458089 11 1 0 4.640845 -0.035233 4.254221 12 1 0 4.675951 0.078361 1.780390 13 1 0 2.576066 0.109499 0.514032 14 8 0 -1.051714 0.030219 2.164043 15 6 0 -1.312734 -0.463537 -0.592080 16 6 0 -2.218633 -1.146596 0.220458 17 6 0 -3.444884 -1.572757 -0.281096 18 6 0 -3.776784 -1.325961 -1.609687 19 6 0 -2.876315 -0.650727 -2.429430 20 6 0 -1.654136 -0.220617 -1.922768 21 1 0 -0.970085 0.303279 -2.579894 22 1 0 -3.125852 -0.456717 -3.465830 23 1 0 -4.727819 -1.661390 -2.005712 24 1 0 -4.134945 -2.104561 0.363099 25 1 0 -1.962893 -1.351554 1.254603 26 8 0 0.420247 1.295280 -0.445306 27 1 0 -0.169129 1.968841 -0.082898 28 1 0 0.780431 -0.678803 -0.343489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550849 0.000000 3 C 2.616075 1.492698 0.000000 4 C 2.998335 2.540699 1.400410 0.000000 5 C 4.387858 3.807649 2.420459 1.389955 0.000000 6 C 5.239344 4.287607 2.795777 2.410693 1.391736 7 C 5.037018 3.768696 2.421647 2.786478 2.412594 8 C 3.889338 2.483485 1.401584 2.414467 2.782113 9 H 4.194675 2.653138 2.144019 3.390104 3.864157 10 H 5.994334 4.626860 3.402034 3.869635 3.394535 11 H 6.295799 5.370932 3.879190 3.391845 2.149028 12 H 5.004043 4.682237 3.399801 2.144495 1.083010 13 H 2.629132 2.779046 2.161421 1.081026 2.135404 14 O 2.406262 1.217794 2.365569 3.636830 4.785226 15 C 1.512844 2.555442 3.905947 4.458383 5.840074 16 C 2.507113 2.829656 4.236886 5.094367 6.415836 17 C 3.797342 4.206757 5.618950 6.477191 7.797146 18 C 4.314320 5.100123 6.530806 7.214023 8.577976 19 C 3.820833 4.953711 6.323435 6.782355 8.159772 20 C 2.545953 3.853681 5.135104 5.479073 6.853697 21 H 2.772886 4.253949 5.362539 5.458554 6.787521 22 H 4.689512 5.928458 7.261200 7.612066 8.978167 23 H 5.397719 6.145047 7.580301 8.287857 9.646462 24 H 4.653900 4.789331 6.140471 7.120177 8.381488 25 H 2.693265 2.401543 3.683308 4.727249 5.955089 26 O 1.432709 2.416400 3.132104 3.194258 4.486618 27 H 1.977830 2.563995 3.402146 3.719944 4.966290 28 H 1.089877 2.158324 2.745816 2.715144 4.031531 6 7 8 9 10 6 C 0.000000 7 C 1.394281 0.000000 8 C 2.407656 1.386509 0.000000 9 H 3.393109 2.149757 1.082110 0.000000 10 H 2.152054 1.083160 2.143780 2.478555 0.000000 11 H 1.083414 2.151565 3.389152 4.289418 2.479254 12 H 2.149919 3.394973 3.865116 4.947152 4.290523 13 H 3.383436 3.867314 3.401319 4.291402 4.950463 14 O 5.003924 4.179648 2.793692 2.458957 4.828332 15 C 6.621107 6.270641 5.012330 5.066588 7.146342 16 C 6.965269 6.373744 5.044740 4.835922 7.107484 17 C 8.333014 7.694241 6.356639 6.041205 8.372139 18 C 9.270174 8.758637 7.431679 7.216235 9.512742 19 C 9.018632 8.688002 7.412980 7.375846 9.546313 20 C 7.773127 7.543083 6.323429 6.424276 8.458036 21 H 7.838273 7.779547 6.654696 6.898327 8.755532 22 H 9.912447 9.654910 8.403126 8.406555 10.541381 23 H 10.316461 9.767060 8.431770 8.155551 10.486375 24 H 8.775420 8.010375 6.683050 6.223936 8.578272 25 H 6.318625 5.588984 4.260172 3.936028 6.235366 26 O 5.453626 5.423386 4.415448 4.828852 6.409311 27 H 5.772982 5.579980 4.507081 4.763482 6.485615 28 H 5.035305 5.057322 4.088887 4.579906 6.069720 11 12 13 14 15 11 H 0.000000 12 H 2.476687 0.000000 13 H 4.274725 2.452376 0.000000 14 O 6.064517 5.740702 3.986178 0.000000 15 C 7.688640 6.464257 4.083457 2.812142 0.000000 16 C 8.034850 7.174203 4.965189 2.554235 1.395507 17 C 9.397451 8.539547 6.301909 3.778293 2.423457 18 C 10.339627 9.214850 6.850506 4.848326 2.801935 19 C 10.077585 8.677031 6.242626 4.989274 2.419851 20 C 8.821358 7.339807 4.893014 4.138582 1.395097 21 H 8.848857 7.137254 4.710109 4.752490 2.157967 22 H 10.958943 9.416860 6.976516 6.019520 3.397923 23 H 11.384332 10.285533 7.926657 5.810520 3.885358 24 H 9.820257 9.187260 7.068416 4.160168 3.401500 25 H 7.371551 6.811414 4.825481 1.888551 2.149772 26 O 6.455174 4.954355 2.640827 3.252038 2.473499 27 H 6.779585 5.524542 3.368914 3.096119 2.735610 28 H 6.037874 4.501026 2.140343 3.185465 2.118839 16 17 18 19 20 16 C 0.000000 17 C 1.391712 0.000000 18 C 2.410278 1.391482 0.000000 19 C 2.774949 2.405983 1.392395 0.000000 20 C 2.401981 2.780315 2.413594 1.391194 0.000000 21 H 3.391605 3.863757 3.387223 2.136932 1.083608 22 H 3.858459 3.389670 2.150480 1.083528 2.145397 23 H 3.393650 2.151297 1.083428 2.151521 3.395619 24 H 2.147160 1.083506 2.150903 3.390576 3.863786 25 H 1.084834 2.145599 3.390429 3.859741 3.386744 26 O 3.656458 4.815790 5.083478 4.311729 2.963765 27 H 3.741449 4.828330 5.118787 4.438153 3.222436 28 H 3.087273 4.319298 4.773917 4.209956 2.937886 21 22 23 24 25 21 H 0.000000 22 H 2.451491 0.000000 23 H 4.279039 2.479815 0.000000 24 H 4.947246 4.288864 2.481766 0.000000 25 H 4.292727 4.943247 4.286078 2.465686 0.000000 26 O 2.733780 4.976733 6.138350 5.741272 3.946488 27 H 3.106544 5.105857 6.136566 5.702562 4.003938 28 H 3.005046 5.005735 5.836890 5.166524 3.245354 26 27 28 26 O 0.000000 27 H 0.965603 0.000000 28 H 2.009254 2.824817 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494639 0.781497 0.027484 2 6 0 0.482407 -0.384551 0.328888 3 6 0 1.937024 -0.182715 0.061493 4 6 0 2.462032 1.028922 -0.404822 5 6 0 3.825203 1.157244 -0.644136 6 6 0 4.677683 0.079224 -0.424864 7 6 0 4.164984 -1.131439 0.039306 8 6 0 2.806041 -1.259923 0.282561 9 1 0 2.396645 -2.194625 0.642685 10 1 0 4.826846 -1.971816 0.209425 11 1 0 5.739459 0.180983 -0.614767 12 1 0 4.221859 2.099821 -1.000678 13 1 0 1.817851 1.881591 -0.567933 14 8 0 0.066077 -1.426743 0.801675 15 6 0 -1.931352 0.328866 -0.112795 16 6 0 -2.198298 -1.026552 -0.310336 17 6 0 -3.507058 -1.485748 -0.424996 18 6 0 -4.568107 -0.588593 -0.350762 19 6 0 -4.310829 0.766496 -0.160224 20 6 0 -3.001486 1.220919 -0.039636 21 1 0 -2.826362 2.279957 0.108613 22 1 0 -5.131158 1.472126 -0.103829 23 1 0 -5.588174 -0.941128 -0.445630 24 1 0 -3.695912 -2.541163 -0.581258 25 1 0 -1.375985 -1.730763 -0.379280 26 8 0 -0.293160 1.798240 1.016571 27 1 0 -0.433625 1.425953 1.896378 28 1 0 -0.196414 1.245216 -0.912653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6008165 0.2640174 0.2374708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.7516523136 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 7.19D-07 NBFU= 502 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= 14467248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 334. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1761 166. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1698 164. Error on total polarization charges = 0.01858 SCF Done: E(RB3LYP) = -691.354876976 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14840 -19.13146 -10.27903 -10.24669 -10.19798 Alpha occ. eigenvalues -- -10.19358 -10.19170 -10.19009 -10.18713 -10.18695 Alpha occ. eigenvalues -- -10.18692 -10.17814 -10.17640 -10.17575 -10.17402 Alpha occ. eigenvalues -- -10.16977 -1.07252 -1.04394 -0.87711 -0.86527 Alpha occ. eigenvalues -- -0.78842 -0.77475 -0.76508 -0.75175 -0.71174 Alpha occ. eigenvalues -- -0.64786 -0.62411 -0.61416 -0.59916 -0.57495 Alpha occ. eigenvalues -- -0.54916 -0.52827 -0.49855 -0.48617 -0.48294 Alpha occ. eigenvalues -- -0.46930 -0.46069 -0.45264 -0.45012 -0.43925 Alpha occ. eigenvalues -- -0.43161 -0.42649 -0.40736 -0.38937 -0.37722 Alpha occ. eigenvalues -- -0.37394 -0.37233 -0.36124 -0.34851 -0.34828 Alpha occ. eigenvalues -- -0.31991 -0.27456 -0.27344 -0.27093 -0.25766 Alpha occ. eigenvalues -- -0.25377 Alpha virt. eigenvalues -- -0.08384 -0.02795 -0.02533 -0.01614 -0.00042 Alpha virt. eigenvalues -- 0.00808 0.01119 0.02315 0.02407 0.02749 Alpha virt. eigenvalues -- 0.03297 0.04486 0.04596 0.04882 0.05271 Alpha virt. eigenvalues -- 0.05577 0.06547 0.06803 0.07199 0.07651 Alpha virt. eigenvalues -- 0.08474 0.09330 0.09570 0.10207 0.10698 Alpha virt. eigenvalues -- 0.11699 0.12106 0.12170 0.12787 0.13061 Alpha virt. eigenvalues -- 0.13322 0.13901 0.13931 0.14302 0.14700 Alpha virt. eigenvalues -- 0.15293 0.15461 0.16205 0.16386 0.16746 Alpha virt. eigenvalues -- 0.17035 0.17715 0.17926 0.18438 0.18661 Alpha virt. eigenvalues -- 0.19034 0.19613 0.19796 0.20089 0.20241 Alpha virt. eigenvalues -- 0.20543 0.20763 0.21078 0.21406 0.21824 Alpha virt. eigenvalues -- 0.22339 0.22829 0.23157 0.23201 0.23422 Alpha virt. eigenvalues -- 0.23832 0.24206 0.24488 0.24897 0.25217 Alpha virt. eigenvalues -- 0.25686 0.26562 0.26913 0.27130 0.27435 Alpha virt. eigenvalues -- 0.27866 0.28210 0.29026 0.29689 0.29826 Alpha virt. eigenvalues -- 0.30971 0.31529 0.31924 0.32380 0.32599 Alpha virt. eigenvalues -- 0.32871 0.33478 0.33739 0.34683 0.34965 Alpha virt. eigenvalues -- 0.35857 0.36010 0.37434 0.38318 0.38681 Alpha virt. eigenvalues -- 0.39944 0.42091 0.42862 0.45255 0.47148 Alpha virt. eigenvalues -- 0.47539 0.47916 0.49206 0.49661 0.50264 Alpha virt. eigenvalues -- 0.50758 0.50982 0.51457 0.51901 0.52197 Alpha virt. eigenvalues -- 0.52363 0.53500 0.53852 0.54148 0.54432 Alpha virt. eigenvalues -- 0.55314 0.56117 0.56947 0.57056 0.57524 Alpha virt. eigenvalues -- 0.58365 0.58763 0.59493 0.60113 0.60801 Alpha virt. eigenvalues -- 0.61913 0.62281 0.62527 0.62982 0.63830 Alpha virt. eigenvalues -- 0.64249 0.64668 0.65158 0.65459 0.65639 Alpha virt. eigenvalues -- 0.67104 0.67826 0.68656 0.69291 0.69930 Alpha virt. eigenvalues -- 0.70506 0.70849 0.71515 0.72248 0.72873 Alpha virt. eigenvalues -- 0.73080 0.73135 0.74601 0.75538 0.75774 Alpha virt. eigenvalues -- 0.76969 0.77758 0.78079 0.78774 0.79289 Alpha virt. eigenvalues -- 0.80041 0.80564 0.80689 0.81119 0.81169 Alpha virt. eigenvalues -- 0.81620 0.82160 0.82783 0.83145 0.83547 Alpha virt. eigenvalues -- 0.84125 0.85370 0.85670 0.86224 0.86965 Alpha virt. eigenvalues -- 0.88621 0.89630 0.90685 0.92249 0.93449 Alpha virt. eigenvalues -- 0.94559 0.96543 0.99532 1.00650 1.01654 Alpha virt. eigenvalues -- 1.02713 1.03553 1.04169 1.06518 1.07284 Alpha virt. eigenvalues -- 1.08482 1.08937 1.10320 1.11011 1.11786 Alpha virt. eigenvalues -- 1.13981 1.14388 1.16643 1.16872 1.17718 Alpha virt. eigenvalues -- 1.18467 1.19072 1.20255 1.21881 1.22219 Alpha virt. eigenvalues -- 1.23679 1.24146 1.24323 1.26779 1.27163 Alpha virt. eigenvalues -- 1.27992 1.29501 1.30357 1.31354 1.31709 Alpha virt. eigenvalues -- 1.32530 1.33310 1.33622 1.34089 1.34264 Alpha virt. eigenvalues -- 1.35411 1.36400 1.36905 1.37449 1.39412 Alpha virt. eigenvalues -- 1.40074 1.42561 1.42828 1.44721 1.47878 Alpha virt. eigenvalues -- 1.48233 1.49531 1.50708 1.51935 1.53496 Alpha virt. eigenvalues -- 1.54568 1.55578 1.56863 1.57489 1.57877 Alpha virt. eigenvalues -- 1.58628 1.60952 1.61615 1.63689 1.64995 Alpha virt. eigenvalues -- 1.65077 1.66033 1.67496 1.68685 1.71623 Alpha virt. eigenvalues -- 1.73104 1.74892 1.76252 1.77528 1.77980 Alpha virt. eigenvalues -- 1.79151 1.81559 1.83836 1.86270 1.89878 Alpha virt. eigenvalues -- 1.92323 1.93233 1.94903 1.97171 1.98444 Alpha virt. eigenvalues -- 1.98866 2.01643 2.03547 2.06540 2.11524 Alpha virt. eigenvalues -- 2.13405 2.14790 2.17994 2.20240 2.22740 Alpha virt. eigenvalues -- 2.24435 2.26648 2.27390 2.32717 2.33554 Alpha virt. eigenvalues -- 2.33843 2.35311 2.36774 2.42432 2.44435 Alpha virt. eigenvalues -- 2.51949 2.55555 2.56547 2.59586 2.61270 Alpha virt. eigenvalues -- 2.63812 2.64635 2.65607 2.66528 2.66996 Alpha virt. eigenvalues -- 2.67331 2.67944 2.70291 2.73615 2.75065 Alpha virt. eigenvalues -- 2.75396 2.75981 2.76765 2.77718 2.78487 Alpha virt. eigenvalues -- 2.79391 2.82859 2.83055 2.83725 2.84248 Alpha virt. eigenvalues -- 2.85006 2.87063 2.88397 2.89690 2.91047 Alpha virt. eigenvalues -- 2.94561 2.95025 2.96888 2.97726 3.01403 Alpha virt. eigenvalues -- 3.02639 3.05327 3.07390 3.08675 3.10632 Alpha virt. eigenvalues -- 3.11540 3.12305 3.12636 3.13563 3.14840 Alpha virt. eigenvalues -- 3.15520 3.16480 3.18333 3.18749 3.21901 Alpha virt. eigenvalues -- 3.22689 3.26055 3.28151 3.28833 3.29448 Alpha virt. eigenvalues -- 3.30047 3.30507 3.30673 3.31600 3.32250 Alpha virt. eigenvalues -- 3.33627 3.34886 3.37272 3.38135 3.39997 Alpha virt. eigenvalues -- 3.41109 3.41431 3.41840 3.44211 3.44988 Alpha virt. eigenvalues -- 3.45982 3.47180 3.48708 3.50555 3.51016 Alpha virt. eigenvalues -- 3.52137 3.52853 3.54669 3.55907 3.56958 Alpha virt. eigenvalues -- 3.57783 3.58465 3.59750 3.60371 3.60817 Alpha virt. eigenvalues -- 3.61140 3.61950 3.62988 3.63868 3.64618 Alpha virt. eigenvalues -- 3.65693 3.68785 3.69219 3.69997 3.73095 Alpha virt. eigenvalues -- 3.74157 3.75016 3.75668 3.76130 3.76870 Alpha virt. eigenvalues -- 3.77382 3.79177 3.79757 3.81517 3.83320 Alpha virt. eigenvalues -- 3.86350 3.87606 3.89625 3.90488 3.91385 Alpha virt. eigenvalues -- 3.92389 3.93026 3.94140 3.94680 3.95184 Alpha virt. eigenvalues -- 3.97193 3.98872 4.00320 4.04183 4.07199 Alpha virt. eigenvalues -- 4.09644 4.11322 4.13823 4.15001 4.17087 Alpha virt. eigenvalues -- 4.25707 4.36771 4.53192 4.54224 4.55858 Alpha virt. eigenvalues -- 4.59919 4.64850 4.67983 4.82102 4.83706 Alpha virt. eigenvalues -- 4.85747 4.98694 5.11113 5.17394 5.28978 Alpha virt. eigenvalues -- 5.29987 5.39416 5.50704 5.76890 6.06478 Alpha virt. eigenvalues -- 6.88571 6.90522 6.91772 6.98458 7.05603 Alpha virt. eigenvalues -- 7.06673 7.21151 7.26679 7.31153 7.35917 Alpha virt. eigenvalues -- 23.64672 23.71218 23.91677 23.95252 24.00038 Alpha virt. eigenvalues -- 24.00745 24.04371 24.06947 24.10289 24.11234 Alpha virt. eigenvalues -- 24.13682 24.14479 24.17801 24.27229 49.99965 Alpha virt. eigenvalues -- 50.06711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.510374 0.311092 -1.057197 0.235973 -0.169505 0.032007 2 C 0.311092 6.380154 0.031749 0.471784 -0.255089 -0.026535 3 C -1.057197 0.031749 7.273769 -0.497427 0.530577 -0.634131 4 C 0.235973 0.471784 -0.497427 8.127075 -0.918024 0.192528 5 C -0.169505 -0.255089 0.530577 -0.918024 7.439917 0.044073 6 C 0.032007 -0.026535 -0.634131 0.192528 0.044073 5.420180 7 C -0.185827 -0.226564 0.535414 -0.379809 0.635619 0.094110 8 C -0.051193 -0.144408 -0.755617 -1.020656 -1.212306 0.590836 9 H 0.009663 0.001708 -0.107326 0.003787 -0.008157 0.029111 10 H 0.000309 0.002051 0.022127 -0.008174 0.022785 -0.080213 11 H -0.000197 0.001529 -0.004487 0.019221 -0.068623 0.449748 12 H 0.001564 0.000998 0.030882 -0.063516 0.438051 -0.080741 13 H 0.004494 -0.017545 -0.090482 0.460440 -0.053637 0.023359 14 O 0.026096 0.322979 -0.028237 -0.102355 -0.025521 -0.004372 15 C 0.437499 -0.716025 -0.070093 0.184418 0.029092 0.001170 16 C 0.050022 0.469393 -0.088991 -0.143676 0.057268 0.000127 17 C 0.280405 0.159711 -0.052500 -0.000718 0.022196 0.000438 18 C -0.208658 -0.038850 0.014413 -0.008084 -0.003564 0.000207 19 C 0.105196 -0.095250 -0.075785 0.048662 0.010777 -0.000762 20 C -0.873700 -0.612036 0.105371 0.033148 -0.070117 0.003881 21 H -0.016171 -0.006105 0.002926 -0.001896 -0.000190 0.000025 22 H 0.003131 -0.000039 -0.000083 0.000051 0.000002 0.000000 23 H -0.000704 -0.000588 -0.000016 0.000005 0.000000 0.000000 24 H 0.004234 0.000990 -0.000091 0.000074 0.000011 -0.000001 25 H -0.013418 0.005913 -0.003421 0.017600 0.000735 -0.000167 26 O 0.058947 -0.076544 0.129092 -0.133327 -0.033655 0.001424 27 H 0.070420 0.016332 -0.036823 -0.006834 -0.000744 -0.000980 28 H 0.421269 -0.059211 -0.018643 0.014134 0.009806 0.000606 7 8 9 10 11 12 1 C -0.185827 -0.051193 0.009663 0.000309 -0.000197 0.001564 2 C -0.226564 -0.144408 0.001708 0.002051 0.001529 0.000998 3 C 0.535414 -0.755617 -0.107326 0.022127 -0.004487 0.030882 4 C -0.379809 -1.020656 0.003787 -0.008174 0.019221 -0.063516 5 C 0.635619 -1.212306 -0.008157 0.022785 -0.068623 0.438051 6 C 0.094110 0.590836 0.029111 -0.080213 0.449748 -0.080741 7 C 6.551742 -1.016625 -0.078950 0.447384 -0.082633 0.019728 8 C -1.016625 9.134287 0.486346 -0.062331 0.028789 -0.002452 9 H -0.078950 0.486346 0.533094 -0.005311 -0.000317 0.000089 10 H 0.447384 -0.062331 -0.005311 0.554523 -0.005063 -0.000334 11 H -0.082633 0.028789 -0.000317 -0.005063 0.552486 -0.005039 12 H 0.019728 -0.002452 0.000089 -0.000334 -0.005039 0.553262 13 H -0.003413 0.000387 -0.000320 0.000093 -0.000344 -0.004861 14 O 0.012360 -0.014789 0.008764 0.000136 0.000006 0.000017 15 C -0.091312 -0.360881 0.002685 0.000126 -0.000023 0.000405 16 C 0.047818 0.193568 -0.001233 -0.000073 0.000006 -0.000137 17 C 0.010262 0.113602 -0.000814 -0.000001 -0.000001 -0.000011 18 C 0.000103 0.003471 -0.000007 -0.000000 0.000000 -0.000000 19 C -0.001423 -0.034506 0.000071 0.000000 0.000000 0.000003 20 C -0.019571 -0.089844 0.000446 0.000005 -0.000001 0.000009 21 H -0.000042 0.000435 0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000013 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 -0.000016 0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000007 -0.000034 0.000001 -0.000000 0.000000 0.000000 25 H -0.001536 -0.029871 0.000021 0.000002 -0.000000 0.000000 26 O 0.009950 0.091415 -0.000168 -0.000008 0.000005 -0.000094 27 H 0.003372 0.003021 0.000015 -0.000000 0.000000 -0.000001 28 H 0.001756 0.002694 -0.000013 -0.000000 -0.000000 -0.000010 13 14 15 16 17 18 1 C 0.004494 0.026096 0.437499 0.050022 0.280405 -0.208658 2 C -0.017545 0.322979 -0.716025 0.469393 0.159711 -0.038850 3 C -0.090482 -0.028237 -0.070093 -0.088991 -0.052500 0.014413 4 C 0.460440 -0.102355 0.184418 -0.143676 -0.000718 -0.008084 5 C -0.053637 -0.025521 0.029092 0.057268 0.022196 -0.003564 6 C 0.023359 -0.004372 0.001170 0.000127 0.000438 0.000207 7 C -0.003413 0.012360 -0.091312 0.047818 0.010262 0.000103 8 C 0.000387 -0.014789 -0.360881 0.193568 0.113602 0.003471 9 H -0.000320 0.008764 0.002685 -0.001233 -0.000814 -0.000007 10 H 0.000093 0.000136 0.000126 -0.000073 -0.000001 -0.000000 11 H -0.000344 0.000006 -0.000023 0.000006 -0.000001 0.000000 12 H -0.004861 0.000017 0.000405 -0.000137 -0.000011 -0.000000 13 H 0.542709 0.000339 0.003541 -0.005624 -0.001029 0.000254 14 O 0.000339 8.399627 -0.065792 -0.008150 0.031239 -0.005064 15 C 0.003541 -0.065792 7.576154 -0.506407 -0.217720 -0.635120 16 C -0.005624 -0.008150 -0.506407 8.942653 -1.634231 0.275730 17 C -0.001029 0.031239 -0.217720 -1.634231 9.098611 -0.188389 18 C 0.000254 -0.005064 -0.635120 0.275730 -0.188389 5.624077 19 C -0.000354 -0.020351 0.160804 -0.351214 0.507355 0.062240 20 C 0.010054 -0.024961 -0.337096 -1.308094 -2.006767 0.882876 21 H 0.000006 0.000187 -0.049413 0.024985 -0.005918 0.024145 22 H 0.000000 -0.000035 0.010658 -0.008451 0.020453 -0.078100 23 H -0.000000 0.000055 -0.005043 0.026412 -0.075546 0.451865 24 H 0.000000 0.000071 0.023484 -0.081806 0.463427 -0.084108 25 H 0.000039 -0.049844 -0.033440 0.518585 -0.164097 0.022088 26 O 0.002616 0.010562 -0.031087 0.094133 0.001756 -0.000100 27 H -0.000544 -0.002216 0.024665 0.027751 -0.003888 -0.001465 28 H -0.000389 0.006164 -0.000548 -0.032399 -0.015847 0.002015 19 20 21 22 23 24 1 C 0.105196 -0.873700 -0.016171 0.003131 -0.000704 0.004234 2 C -0.095250 -0.612036 -0.006105 -0.000039 -0.000588 0.000990 3 C -0.075785 0.105371 0.002926 -0.000083 -0.000016 -0.000091 4 C 0.048662 0.033148 -0.001896 0.000051 0.000005 0.000074 5 C 0.010777 -0.070117 -0.000190 0.000002 0.000000 0.000011 6 C -0.000762 0.003881 0.000025 0.000000 0.000000 -0.000001 7 C -0.001423 -0.019571 -0.000042 0.000000 -0.000001 0.000007 8 C -0.034506 -0.089844 0.000435 -0.000013 -0.000016 -0.000034 9 H 0.000071 0.000446 0.000000 -0.000000 0.000000 0.000001 10 H 0.000000 0.000005 -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 12 H 0.000003 0.000009 0.000000 0.000000 -0.000000 0.000000 13 H -0.000354 0.010054 0.000006 0.000000 -0.000000 0.000000 14 O -0.020351 -0.024961 0.000187 -0.000035 0.000055 0.000071 15 C 0.160804 -0.337096 -0.049413 0.010658 -0.005043 0.023484 16 C -0.351214 -1.308094 0.024985 -0.008451 0.026412 -0.081806 17 C 0.507355 -2.006767 -0.005918 0.020453 -0.075546 0.463427 18 C 0.062240 0.882876 0.024145 -0.078100 0.451865 -0.084108 19 C 6.046465 -0.547353 -0.077274 0.434990 -0.077848 0.027792 20 C -0.547353 10.492814 0.440891 -0.040689 0.022086 -0.011644 21 H -0.077274 0.440891 0.553327 -0.005899 -0.000367 0.000090 22 H 0.434990 -0.040689 -0.005899 0.566567 -0.005298 -0.000377 23 H -0.077848 0.022086 -0.000367 -0.005298 0.568121 -0.005109 24 H 0.027792 -0.011644 0.000090 -0.000377 -0.005109 0.566833 25 H 0.000292 0.039649 -0.000383 0.000107 -0.000411 -0.005317 26 O 0.043058 -0.071453 0.004900 0.000073 -0.000003 0.000026 27 H 0.005612 -0.059546 -0.000253 0.000005 -0.000001 0.000002 28 H -0.006317 0.021228 0.001114 0.000005 -0.000002 0.000025 25 26 27 28 1 C -0.013418 0.058947 0.070420 0.421269 2 C 0.005913 -0.076544 0.016332 -0.059211 3 C -0.003421 0.129092 -0.036823 -0.018643 4 C 0.017600 -0.133327 -0.006834 0.014134 5 C 0.000735 -0.033655 -0.000744 0.009806 6 C -0.000167 0.001424 -0.000980 0.000606 7 C -0.001536 0.009950 0.003372 0.001756 8 C -0.029871 0.091415 0.003021 0.002694 9 H 0.000021 -0.000168 0.000015 -0.000013 10 H 0.000002 -0.000008 -0.000000 -0.000000 11 H -0.000000 0.000005 0.000000 -0.000000 12 H 0.000000 -0.000094 -0.000001 -0.000010 13 H 0.000039 0.002616 -0.000544 -0.000389 14 O -0.049844 0.010562 -0.002216 0.006164 15 C -0.033440 -0.031087 0.024665 -0.000548 16 C 0.518585 0.094133 0.027751 -0.032399 17 C -0.164097 0.001756 -0.003888 -0.015847 18 C 0.022088 -0.000100 -0.001465 0.002015 19 C 0.000292 0.043058 0.005612 -0.006317 20 C 0.039649 -0.071453 -0.059546 0.021228 21 H -0.000383 0.004900 -0.000253 0.001114 22 H 0.000107 0.000073 0.000005 0.000005 23 H -0.000411 -0.000003 -0.000001 -0.000002 24 H -0.005317 0.000026 0.000002 0.000025 25 H 0.576208 0.000253 -0.000066 -0.000450 26 O 0.000253 8.124312 0.257587 -0.067037 27 H -0.000066 0.257587 0.418009 0.007038 28 H -0.000450 -0.067037 0.007038 0.572586 Mulliken charges: 1 1 C 0.013874 2 C 0.098406 3 C 0.845030 4 C -0.524406 5 C -0.421776 6 C -0.055925 7 C -0.281919 8 C 0.146690 9 H 0.126816 10 H 0.111967 11 H 0.114937 12 H 0.112186 13 H 0.130212 14 O -0.466915 15 C 0.665299 16 C -0.557965 17 C -0.341976 18 C -0.111973 19 C -0.164881 20 C 0.020412 21 H 0.110880 22 H 0.102942 23 H 0.102410 24 H 0.101422 25 H 0.120928 26 O -0.416632 27 H 0.279533 28 H 0.140425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.154299 2 C 0.098406 3 C 0.845030 4 C -0.394195 5 C -0.309590 6 C 0.059012 7 C -0.169952 8 C 0.273506 14 O -0.466915 15 C 0.665299 16 C -0.437037 17 C -0.240554 18 C -0.009562 19 C -0.061939 20 C 0.131292 26 O -0.137100 Electronic spatial extent (au): = 4457.9664 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5155 Y= 1.0209 Z= -0.9473 Tot= 2.8753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.3558 YY= -92.2297 ZZ= -95.5475 XY= -0.8656 XZ= -2.0986 YZ= 0.1122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3552 YY= -4.5187 ZZ= -7.8365 XY= -0.8656 XZ= -2.0986 YZ= 0.1122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.4712 YYY= -4.9165 ZZZ= 21.8557 XYY= 3.8068 XXY= -1.9311 XXZ= -10.8072 XZZ= 3.3828 YZZ= 9.3050 YYZ= -7.5294 XYZ= -12.7646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4473.7268 YYYY= -793.9041 ZZZZ= -222.9087 XXXY= -21.9458 XXXZ= -45.3653 YYYX= 0.6306 YYYZ= -9.1496 ZZZX= -12.3279 ZZZY= 17.5406 XXYY= -896.0162 XXZZ= -995.2227 YYZZ= -178.9903 XXYZ= -18.6574 YYXZ= -0.5050 ZZXY= 1.2105 N-N= 9.927516523136D+02 E-N=-3.596327135688D+03 KE= 6.886042412872D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567157 -0.001675287 0.000242787 2 6 0.004538043 0.001788180 0.000517368 3 6 -0.000633647 -0.000600418 -0.000468188 4 6 0.000197940 -0.000043660 -0.000154610 5 6 -0.000036512 0.000031085 -0.000018176 6 6 0.000023823 -0.000028643 -0.000047396 7 6 -0.000192841 -0.000033141 0.000019701 8 6 0.000098848 0.000046953 0.000150078 9 1 -0.000003726 0.000051237 0.000026750 10 1 0.000005778 -0.000011718 -0.000007991 11 1 -0.000000777 0.000015818 0.000005365 12 1 -0.000003090 0.000002767 -0.000003182 13 1 -0.000104506 -0.000001989 -0.000005394 14 8 0.011531815 0.013937405 0.012663777 15 6 -0.004988920 0.003095548 0.007201955 16 6 -0.007365767 -0.013575950 -0.001481167 17 6 0.001178465 -0.000787915 -0.004026733 18 6 -0.001358575 0.000235613 0.000103844 19 6 -0.000422182 -0.000597163 0.000343655 20 6 0.001874229 0.001413940 -0.002314382 21 1 0.001038152 0.000821988 0.001559900 22 1 0.000212217 -0.000097516 -0.000145234 23 1 -0.000390559 0.000312648 -0.000247510 24 1 -0.000122211 -0.000053691 0.000134824 25 1 -0.007372822 -0.003760187 -0.011707056 26 8 0.001726620 -0.000741702 -0.001851533 27 1 -0.002453694 -0.000456213 -0.000441705 28 1 0.002456742 0.000712011 -0.000049747 ------------------------------------------------------------------- Cartesian Forces: Max 0.013937405 RMS 0.003626679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056731978 RMS 0.009706910 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00488 0.00596 0.00863 0.01259 Eigenvalues --- 0.01520 0.01705 0.02093 0.02147 0.02157 Eigenvalues --- 0.02166 0.02172 0.02179 0.02180 0.02190 Eigenvalues --- 0.02193 0.02194 0.02197 0.02199 0.02200 Eigenvalues --- 0.02202 0.02210 0.02226 0.05131 0.06110 Eigenvalues --- 0.08473 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18974 0.20607 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23474 0.23476 Eigenvalues --- 0.24991 0.24999 0.25000 0.25000 0.27579 Eigenvalues --- 0.31066 0.33156 0.34827 0.35417 0.35562 Eigenvalues --- 0.35571 0.35574 0.35583 0.35585 0.35615 Eigenvalues --- 0.35633 0.35741 0.35871 0.40603 0.41963 Eigenvalues --- 0.42420 0.42470 0.42543 0.45899 0.46190 Eigenvalues --- 0.46522 0.46708 0.46998 0.47003 0.47074 Eigenvalues --- 0.47688 0.54285 0.96367 RFO step: Lambda=-5.56257280D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.27158032 RMS(Int)= 0.01396920 Iteration 2 RMS(Cart)= 0.05275592 RMS(Int)= 0.00088683 Iteration 3 RMS(Cart)= 0.00130020 RMS(Int)= 0.00076459 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00076459 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93068 0.01268 0.00000 0.02999 0.02999 2.96066 R2 2.85886 0.02350 0.00000 0.05027 0.05027 2.90913 R3 2.70743 -0.00058 0.00000 -0.00099 -0.00099 2.70644 R4 2.05957 0.00133 0.00000 0.00258 0.00258 2.06215 R5 2.82079 -0.00081 0.00000 -0.00164 -0.00164 2.81915 R6 2.30130 -0.00324 0.00000 -0.00249 -0.00249 2.29881 R7 2.64639 0.00007 0.00000 0.00011 0.00011 2.64650 R8 2.64861 0.00010 0.00000 0.00015 0.00015 2.64876 R9 2.62663 -0.00006 0.00000 -0.00009 -0.00009 2.62655 R10 2.04284 0.00000 0.00000 0.00000 0.00000 2.04285 R11 2.63000 0.00005 0.00000 0.00007 0.00007 2.63007 R12 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 R13 2.63481 0.00010 0.00000 0.00015 0.00015 2.63496 R14 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R15 2.62012 -0.00014 0.00000 -0.00021 -0.00021 2.61991 R16 2.04688 -0.00001 0.00000 -0.00001 -0.00001 2.04686 R17 2.04489 0.00001 0.00000 0.00003 0.00003 2.04492 R18 2.63713 0.01248 0.00000 0.01953 0.01959 2.65672 R19 2.63635 0.00337 0.00000 0.00538 0.00544 2.64179 R20 2.62995 0.00278 0.00000 0.00453 0.00452 2.63447 R21 2.05004 -0.01219 0.00000 -0.02331 -0.02331 2.02673 R22 2.62952 -0.00260 0.00000 -0.00417 -0.00425 2.62527 R23 2.04753 0.00018 0.00000 0.00035 0.00035 2.04788 R24 2.63125 -0.00387 0.00000 -0.00647 -0.00652 2.62473 R25 2.04738 0.00034 0.00000 0.00064 0.00064 2.04802 R26 2.62898 -0.00029 0.00000 -0.00082 -0.00080 2.62817 R27 2.04757 0.00007 0.00000 0.00014 0.00014 2.04771 R28 2.04772 0.00011 0.00000 0.00020 0.00020 2.04793 R29 1.82473 0.00101 0.00000 0.00133 0.00133 1.82605 A1 1.97292 0.05673 0.00000 0.18476 0.18474 2.15765 A2 1.88685 -0.02525 0.00000 -0.06660 -0.06609 1.82075 A3 1.89143 -0.00971 0.00000 -0.02036 -0.02216 1.86927 A4 1.99313 -0.01833 0.00000 -0.05217 -0.05188 1.94125 A5 1.88302 -0.01467 0.00000 -0.04552 -0.04850 1.83452 A6 1.82873 0.00786 0.00000 -0.01390 -0.01704 1.81169 A7 2.06855 -0.01320 0.00000 -0.03432 -0.03500 2.03355 A8 2.09847 0.02566 0.00000 0.06536 0.06452 2.16299 A9 2.11579 -0.01259 0.00000 -0.03277 -0.03331 2.08248 A10 2.14358 -0.00021 0.00000 -0.00055 -0.00055 2.14302 A11 2.06239 0.00012 0.00000 0.00031 0.00031 2.06270 A12 2.07720 0.00009 0.00000 0.00025 0.00025 2.07745 A13 2.10004 -0.00006 0.00000 -0.00017 -0.00017 2.09987 A14 2.10514 -0.00007 0.00000 -0.00030 -0.00030 2.10484 A15 2.07787 0.00014 0.00000 0.00047 0.00047 2.07834 A16 2.09681 -0.00002 0.00000 -0.00005 -0.00005 2.09676 A17 2.09004 0.00001 0.00000 0.00001 0.00001 2.09005 A18 2.09633 0.00001 0.00000 0.00004 0.00004 2.09637 A19 2.09416 0.00006 0.00000 0.00017 0.00017 2.09432 A20 2.09431 -0.00003 0.00000 -0.00007 -0.00007 2.09424 A21 2.09472 -0.00003 0.00000 -0.00010 -0.00010 2.09462 A22 2.09356 -0.00002 0.00000 -0.00006 -0.00006 2.09350 A23 2.09587 0.00000 0.00000 0.00001 0.00001 2.09588 A24 2.09376 0.00002 0.00000 0.00005 0.00005 2.09381 A25 2.10459 -0.00005 0.00000 -0.00013 -0.00013 2.10446 A26 2.07349 0.00004 0.00000 0.00014 0.00014 2.07363 A27 2.10510 0.00000 0.00000 -0.00001 -0.00001 2.10509 A28 2.07760 0.05371 0.00000 0.13720 0.13666 2.21426 A29 2.13211 -0.04179 0.00000 -0.10770 -0.10798 2.02412 A30 2.07344 -0.01188 0.00000 -0.02910 -0.02924 2.04420 A31 2.10833 0.00104 0.00000 0.00446 0.00450 2.11284 A32 2.08804 0.00637 0.00000 0.02279 0.02271 2.11076 A33 2.08680 -0.00741 0.00000 -0.02731 -0.02742 2.05938 A34 2.09434 0.00424 0.00000 0.01166 0.01158 2.10592 A35 2.09115 -0.00213 0.00000 -0.00586 -0.00583 2.08532 A36 2.09765 -0.00211 0.00000 -0.00579 -0.00576 2.09189 A37 2.08734 -0.00239 0.00000 -0.00927 -0.00940 2.07794 A38 2.09841 0.00145 0.00000 0.00554 0.00559 2.10400 A39 2.09742 0.00094 0.00000 0.00369 0.00373 2.10115 A40 2.09862 0.00060 0.00000 -0.00091 -0.00094 2.09768 A41 2.09557 -0.00014 0.00000 0.00106 0.00107 2.09664 A42 2.08899 -0.00047 0.00000 -0.00014 -0.00013 2.08887 A43 2.10427 0.00838 0.00000 0.02312 0.02318 2.12745 A44 2.10381 -0.00615 0.00000 -0.01869 -0.01873 2.08508 A45 2.07510 -0.00222 0.00000 -0.00441 -0.00446 2.07064 A46 1.91235 -0.00258 0.00000 -0.00939 -0.00939 1.90296 D1 2.80215 0.00192 0.00000 -0.02358 -0.02177 2.78038 D2 -0.36817 -0.00358 0.00000 -0.09213 -0.09189 -0.46006 D3 -1.25707 -0.00017 0.00000 -0.00822 -0.00810 -1.26516 D4 1.85580 -0.00567 0.00000 -0.07677 -0.07822 1.77758 D5 0.71587 -0.00846 0.00000 -0.06783 -0.06740 0.64847 D6 -2.45445 -0.01396 0.00000 -0.13637 -0.13752 -2.59198 D7 -0.28450 -0.01386 0.00000 -0.12093 -0.12112 -0.40562 D8 2.84716 -0.00958 0.00000 -0.07304 -0.07269 2.77447 D9 -2.45139 -0.01148 0.00000 -0.14071 -0.14004 -2.59143 D10 0.68028 -0.00720 0.00000 -0.09282 -0.09162 0.58866 D11 1.80661 -0.00097 0.00000 -0.06334 -0.06462 1.74199 D12 -1.34491 0.00331 0.00000 -0.01545 -0.01620 -1.36111 D13 -1.00589 -0.02098 0.00000 -0.08286 -0.08219 -1.08808 D14 1.20638 0.02022 0.00000 0.06948 0.06904 1.27542 D15 -3.02030 -0.00241 0.00000 -0.02300 -0.02323 -3.04353 D16 0.04037 -0.00251 0.00000 -0.03452 -0.03325 0.00712 D17 -3.09500 -0.00251 0.00000 -0.03456 -0.03329 -3.12829 D18 -3.07220 0.00239 0.00000 0.03306 0.03178 -3.04042 D19 0.07561 0.00239 0.00000 0.03302 0.03174 0.10736 D20 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D21 0.02472 0.00000 0.00000 0.00004 0.00004 0.02476 D22 0.00040 0.00000 0.00000 0.00004 0.00004 0.00044 D23 -3.12314 0.00001 0.00000 0.00008 0.00008 -3.12306 D24 3.13166 -0.00002 0.00000 -0.00020 -0.00020 3.13147 D25 -0.00574 -0.00002 0.00000 -0.00024 -0.00024 -0.00598 D26 -0.00395 -0.00002 0.00000 -0.00023 -0.00023 -0.00418 D27 -3.14135 -0.00003 0.00000 -0.00028 -0.00028 3.14156 D28 0.00309 0.00001 0.00000 0.00015 0.00015 0.00324 D29 -3.13707 0.00001 0.00000 0.00006 0.00006 -3.13701 D30 3.12691 0.00001 0.00000 0.00011 0.00011 3.12701 D31 -0.01325 0.00000 0.00000 0.00002 0.00002 -0.01324 D32 -0.00306 -0.00002 0.00000 -0.00016 -0.00016 -0.00322 D33 3.13865 -0.00000 0.00000 -0.00001 -0.00001 3.13864 D34 3.13709 -0.00001 0.00000 -0.00007 -0.00007 3.13702 D35 -0.00438 0.00001 0.00000 0.00008 0.00008 -0.00430 D36 -0.00048 -0.00000 0.00000 -0.00003 -0.00003 -0.00051 D37 3.14037 0.00001 0.00000 0.00009 0.00009 3.14046 D38 3.14099 -0.00002 0.00000 -0.00018 -0.00018 3.14082 D39 -0.00134 -0.00001 0.00000 -0.00005 -0.00005 -0.00139 D40 0.00401 0.00002 0.00000 0.00022 0.00022 0.00423 D41 3.14133 0.00003 0.00000 0.00027 0.00027 -3.14158 D42 -3.13684 0.00001 0.00000 0.00010 0.00010 -3.13674 D43 0.00048 0.00001 0.00000 0.00015 0.00015 0.00063 D44 3.12549 0.00227 0.00000 0.02669 0.02960 -3.12809 D45 -0.02026 0.00056 0.00000 0.00940 0.01144 -0.00883 D46 -0.00651 -0.00168 0.00000 -0.01907 -0.01888 -0.02538 D47 3.13092 -0.00339 0.00000 -0.03636 -0.03704 3.09388 D48 -3.13061 -0.00236 0.00000 -0.02412 -0.02061 3.13196 D49 0.01475 -0.00312 0.00000 -0.03237 -0.02941 -0.01465 D50 0.00108 0.00227 0.00000 0.02457 0.02389 0.02497 D51 -3.13674 0.00151 0.00000 0.01632 0.01510 -3.12164 D52 0.00659 -0.00005 0.00000 0.00046 0.00106 0.00765 D53 3.13824 -0.00001 0.00000 0.00032 0.00036 3.13860 D54 -3.13084 0.00163 0.00000 0.01762 0.01859 -3.11225 D55 0.00080 0.00167 0.00000 0.01748 0.01789 0.01869 D56 -0.00116 0.00128 0.00000 0.01307 0.01272 0.01156 D57 3.13502 0.00038 0.00000 0.00352 0.00319 3.13821 D58 -3.13276 0.00123 0.00000 0.01321 0.01342 -3.11934 D59 0.00341 0.00033 0.00000 0.00366 0.00390 0.00731 D60 -0.00423 -0.00070 0.00000 -0.00759 -0.00790 -0.01213 D61 3.13886 -0.00103 0.00000 -0.01083 -0.01054 3.12832 D62 -3.14041 0.00020 0.00000 0.00194 0.00160 -3.13881 D63 0.00267 -0.00013 0.00000 -0.00129 -0.00104 0.00164 D64 0.00427 -0.00109 0.00000 -0.01143 -0.01087 -0.00659 D65 -3.14103 -0.00035 0.00000 -0.00335 -0.00218 3.13998 D66 -3.13880 -0.00077 0.00000 -0.00821 -0.00824 3.13614 D67 -0.00092 -0.00002 0.00000 -0.00013 0.00045 -0.00047 Item Value Threshold Converged? Maximum Force 0.056732 0.000450 NO RMS Force 0.009707 0.000300 NO Maximum Displacement 0.990771 0.001800 NO RMS Displacement 0.312753 0.001200 NO Predicted change in Energy=-3.210409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191786 -0.083711 0.294817 2 6 0 -0.055321 0.054556 1.849442 3 6 0 1.331479 0.049925 2.399278 4 6 0 2.468185 -0.062023 1.588922 5 6 0 3.736738 -0.068724 2.156880 6 6 0 3.884910 0.032087 3.537068 7 6 0 2.759505 0.143959 4.352662 8 6 0 1.493560 0.155266 3.787548 9 1 0 0.612837 0.241628 4.410333 10 1 0 2.873097 0.221449 5.427051 11 1 0 4.874721 0.023870 3.977519 12 1 0 4.609711 -0.151435 1.521283 13 1 0 2.373403 -0.127528 0.514052 14 8 0 -0.992002 0.261297 2.597577 15 6 0 -1.477708 -0.552727 -0.409686 16 6 0 -2.508665 -1.330090 0.146484 17 6 0 -3.618650 -1.700762 -0.611181 18 6 0 -3.728412 -1.316768 -1.941771 19 6 0 -2.708251 -0.567857 -2.514110 20 6 0 -1.602119 -0.198486 -1.756301 21 1 0 -0.820157 0.384530 -2.228601 22 1 0 -2.770159 -0.269480 -3.553981 23 1 0 -4.590612 -1.608562 -2.530005 24 1 0 -4.397159 -2.302776 -0.157428 25 1 0 -2.454637 -1.672865 1.161294 26 8 0 0.245646 1.181896 -0.213164 27 1 0 -0.345310 1.873513 0.112694 28 1 0 0.582656 -0.778276 -0.034777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566716 0.000000 3 C 2.601336 1.491829 0.000000 4 C 2.958145 2.539595 1.400468 0.000000 5 C 4.347505 3.806498 2.420352 1.389909 0.000000 6 C 5.210092 4.286492 2.795514 2.410652 1.391775 7 C 5.022754 3.767937 2.421530 2.786674 2.412815 8 C 3.885443 2.483028 1.401663 2.414759 2.782283 9 H 4.206036 2.653223 2.144188 3.390410 3.864341 10 H 5.985520 4.626312 3.401972 3.869824 3.394716 11 H 6.264452 5.369820 3.878929 3.391783 2.149025 12 H 4.956126 4.681095 3.399740 2.144459 1.083008 13 H 2.574913 2.777611 2.161290 1.081028 2.135655 14 O 2.462129 1.216477 2.341487 3.618675 4.760683 15 C 1.539447 2.737816 4.018084 4.450314 5.831978 16 C 2.635032 3.291839 4.661140 5.334572 6.681152 17 C 3.896035 4.672593 6.052400 6.676487 8.026671 18 C 4.362394 5.453937 6.805517 7.241408 8.607266 19 C 3.802245 5.144514 6.390810 6.624669 7.975285 20 C 2.491846 3.931666 5.092793 5.270343 6.620666 21 H 2.642298 4.162247 5.114564 5.058269 6.340597 22 H 4.636353 6.055768 7.236487 7.343891 8.659905 23 H 5.445591 6.520305 7.881597 8.317689 9.678985 24 H 4.776394 5.332551 6.699943 7.429916 8.746844 25 H 2.897704 3.035498 4.339963 5.197293 6.472834 26 O 1.432184 2.369772 3.047170 3.120020 4.401009 27 H 1.971665 2.531599 3.371285 3.720390 4.961259 28 H 1.091244 2.156596 2.677924 2.589332 3.905772 6 7 8 9 10 6 C 0.000000 7 C 1.394362 0.000000 8 C 2.407586 1.386398 0.000000 9 H 3.393076 2.149663 1.082125 0.000000 10 H 2.152129 1.083153 2.143705 2.478487 0.000000 11 H 1.083416 2.151579 3.389042 4.289336 2.479250 12 H 2.149978 3.395177 3.865284 4.947334 4.290675 13 H 3.383602 3.867519 3.401451 4.291489 4.950660 14 O 4.971866 4.143416 2.757769 2.421152 4.790250 15 C 6.684052 6.412433 5.190997 5.313564 7.320952 16 C 7.364061 6.900606 5.610832 5.513119 7.697728 17 C 8.747237 8.289969 6.994880 6.847917 9.071820 18 C 9.476274 9.156783 7.890562 7.850113 10.012271 19 C 8.969196 8.806566 7.608483 7.722228 9.738403 20 C 7.627608 7.514017 6.359451 6.567123 8.473750 21 H 7.450156 7.495657 6.449798 6.793331 8.501513 22 H 9.729536 9.657283 8.500456 8.668114 10.618205 23 H 10.551568 10.220893 8.946491 8.869463 11.062125 24 H 9.364484 8.805979 7.503690 7.241443 9.508666 25 H 6.981477 6.377535 5.082079 4.861166 7.083067 26 O 5.350752 5.314467 4.314737 4.732405 6.295870 27 H 5.745603 5.532500 4.454028 4.695828 6.428829 28 H 4.931496 4.983855 4.038739 4.560715 6.006424 11 12 13 14 15 11 H 0.000000 12 H 2.476703 0.000000 13 H 4.274941 2.452786 0.000000 14 O 6.031505 5.719086 3.977211 0.000000 15 C 7.741666 6.398933 3.983107 3.153121 0.000000 16 C 8.427599 7.345106 5.041413 3.292512 1.405876 17 C 9.806522 8.640240 6.296500 4.587492 2.437666 18 C 10.528495 9.103573 6.684124 5.530272 2.827846 19 C 9.999643 8.367221 5.931852 5.455488 2.437841 20 C 8.653068 7.023646 4.578680 4.420395 1.397976 21 H 8.430756 6.620601 4.240657 4.830809 2.149251 22 H 10.735630 8.957384 6.559365 6.425359 3.411342 23 H 11.601950 10.157859 7.743206 6.537466 3.911612 24 H 10.415317 9.411166 7.143046 5.075393 3.413136 25 H 8.033027 7.235286 5.110475 2.818366 2.162655 26 O 6.350684 4.881715 2.602073 3.206172 2.453057 27 H 6.753279 5.535049 3.399507 3.031847 2.727975 28 H 5.929906 4.362503 1.982792 3.238757 2.106307 16 17 18 19 20 16 C 0.000000 17 C 1.394102 0.000000 18 C 2.418423 1.389234 0.000000 19 C 2.774814 2.394461 1.388945 0.000000 20 C 2.392267 2.763065 2.409580 1.390769 0.000000 21 H 3.381125 3.846564 3.381514 2.133883 1.083716 22 H 3.858330 3.380618 2.148088 1.083601 2.144997 23 H 3.402299 2.152927 1.083767 2.150954 3.393821 24 H 2.145901 1.083692 2.145534 3.378803 3.846645 25 H 1.072499 2.120701 3.373177 3.846292 3.378304 26 O 3.745083 4.837450 5.002454 4.132977 2.775061 27 H 3.865788 4.900428 5.083710 4.294634 3.060374 28 H 3.145412 4.339838 4.744671 4.125705 2.841310 21 22 23 24 25 21 H 0.000000 22 H 2.446808 0.000000 23 H 4.275464 2.481071 0.000000 24 H 4.930144 4.279953 2.479613 0.000000 25 H 4.289031 4.929794 4.265233 2.430886 0.000000 26 O 2.415309 4.728915 6.045147 5.805315 4.162971 27 H 2.814998 4.890483 6.093545 5.825104 4.257419 28 H 2.851818 4.887232 5.803295 5.209385 3.384674 26 27 28 26 O 0.000000 27 H 0.966306 0.000000 28 H 1.996916 2.813335 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484406 0.451391 0.109145 2 6 0 0.615894 -0.636385 0.355486 3 6 0 2.021990 -0.242469 0.050067 4 6 0 2.367286 1.029113 -0.424442 5 6 0 3.693971 1.338665 -0.700000 6 6 0 4.688409 0.383802 -0.509299 7 6 0 4.355041 -0.885164 -0.037243 8 6 0 3.032785 -1.194298 0.242354 9 1 0 2.762005 -2.175687 0.609160 10 1 0 5.127669 -1.629729 0.110704 11 1 0 5.721458 0.626730 -0.727441 12 1 0 3.951286 2.326219 -1.062538 13 1 0 1.610435 1.787958 -0.565694 14 8 0 0.397926 -1.719616 0.864326 15 6 0 -1.976974 0.126227 -0.081658 16 6 0 -2.525912 -1.093677 -0.514081 17 6 0 -3.903399 -1.250895 -0.660135 18 6 0 -4.769184 -0.198719 -0.389373 19 6 0 -4.242661 1.020666 0.016883 20 6 0 -2.868214 1.175192 0.162680 21 1 0 -2.484473 2.137897 0.479509 22 1 0 -4.901252 1.856662 0.220751 23 1 0 -5.839528 -0.321970 -0.506516 24 1 0 -4.298816 -2.201660 -0.997893 25 1 0 -1.895329 -1.925317 -0.761052 26 8 0 -0.290875 1.397010 1.167211 27 1 0 -0.441348 0.957166 2.014349 28 1 0 -0.196261 1.001877 -0.787934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6081840 0.2493302 0.2289942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.6396326852 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.26D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 6.71D-07 NBFU= 502 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998129 -0.060690 -0.007420 -0.000449 Ang= -7.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1464 246. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-14 for 1617 1584. Error on total polarization charges = 0.01845 SCF Done: E(RB3LYP) = -691.359317847 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111419 -0.004817877 0.000522021 2 6 -0.003013597 -0.001526906 -0.003610737 3 6 0.003580254 -0.002301424 -0.002187725 4 6 0.001246277 -0.000259733 0.001269313 5 6 0.000071552 0.000082190 0.000037060 6 6 0.000085510 0.000000223 0.000094015 7 6 0.000273748 0.000054375 -0.000292755 8 6 -0.000206097 -0.000142436 -0.000261212 9 1 0.000220352 -0.000039754 -0.000093441 10 1 -0.000016385 -0.000008159 0.000011476 11 1 0.000029440 -0.000016296 0.000012915 12 1 0.000055981 0.000027159 0.000001186 13 1 0.001036073 0.000231013 0.000787031 14 8 -0.008355794 -0.002051442 -0.007574991 15 6 -0.007261666 0.002527192 0.006703964 16 6 0.007254074 0.003711974 -0.002660849 17 6 0.001246204 -0.000884373 0.000051413 18 6 -0.000875562 -0.000781030 -0.000196408 19 6 0.000869509 -0.000152819 0.000332577 20 6 0.001513902 0.003088511 -0.004116655 21 1 -0.000550576 0.000030930 0.001379489 22 1 0.000468716 0.000061792 -0.000022784 23 1 -0.000146880 0.000207881 0.000467918 24 1 0.000250716 0.000320679 0.000725516 25 1 0.001822397 0.000366363 0.007950136 26 8 0.001974544 0.002501856 -0.000169167 27 1 -0.001649273 -0.000095420 -0.000767243 28 1 0.000188001 -0.000134470 0.001607935 ------------------------------------------------------------------- Cartesian Forces: Max 0.008355794 RMS 0.002451424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024027871 RMS 0.004232356 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.44D-03 DEPred=-3.21D-02 R= 1.38D-01 Trust test= 1.38D-01 RLast= 4.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00503 0.00670 0.00863 0.01259 Eigenvalues --- 0.01534 0.01705 0.02093 0.02147 0.02159 Eigenvalues --- 0.02166 0.02178 0.02180 0.02182 0.02190 Eigenvalues --- 0.02193 0.02195 0.02198 0.02199 0.02200 Eigenvalues --- 0.02202 0.02210 0.02226 0.04036 0.06184 Eigenvalues --- 0.09600 0.15981 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.20513 0.21964 0.21998 Eigenvalues --- 0.22000 0.22000 0.22372 0.23462 0.23585 Eigenvalues --- 0.24661 0.24969 0.24999 0.27281 0.30498 Eigenvalues --- 0.33030 0.34824 0.35037 0.35560 0.35571 Eigenvalues --- 0.35574 0.35583 0.35585 0.35615 0.35633 Eigenvalues --- 0.35740 0.35868 0.40410 0.41083 0.41970 Eigenvalues --- 0.42426 0.42471 0.45668 0.45918 0.46190 Eigenvalues --- 0.46698 0.46998 0.47003 0.47041 0.47686 Eigenvalues --- 0.49646 0.54286 0.96386 RFO step: Lambda=-9.73489070D-03 EMin= 2.42461258D-03 Quartic linear search produced a step of -0.50721. Iteration 1 RMS(Cart)= 0.18733970 RMS(Int)= 0.02574036 Iteration 2 RMS(Cart)= 0.06834175 RMS(Int)= 0.00196124 Iteration 3 RMS(Cart)= 0.00284171 RMS(Int)= 0.00136549 Iteration 4 RMS(Cart)= 0.00000514 RMS(Int)= 0.00136548 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96066 -0.01268 -0.01521 0.00077 -0.01444 2.94623 R2 2.90913 -0.01128 -0.02550 0.02270 -0.00280 2.90634 R3 2.70644 0.00256 0.00050 0.00237 0.00288 2.70931 R4 2.06215 -0.00027 -0.00131 0.00176 0.00045 2.06261 R5 2.81915 0.00571 0.00083 0.00738 0.00821 2.82736 R6 2.29881 0.00143 0.00126 -0.00151 -0.00025 2.29856 R7 2.64650 0.00138 -0.00005 0.00169 0.00164 2.64814 R8 2.64876 0.00008 -0.00008 0.00024 0.00017 2.64893 R9 2.62655 0.00020 0.00004 0.00016 0.00021 2.62676 R10 2.04285 -0.00089 -0.00000 -0.00126 -0.00126 2.04159 R11 2.63007 -0.00058 -0.00004 -0.00059 -0.00063 2.62945 R12 2.04659 0.00004 0.00000 0.00006 0.00006 2.04665 R13 2.63496 -0.00061 -0.00008 -0.00059 -0.00067 2.63429 R14 2.04736 0.00003 -0.00000 0.00005 0.00005 2.04741 R15 2.61991 0.00020 0.00011 0.00001 0.00011 2.62003 R16 2.04686 0.00001 0.00001 0.00000 0.00001 2.04687 R17 2.04492 -0.00024 -0.00001 -0.00031 -0.00033 2.04459 R18 2.65672 -0.00917 -0.00994 0.00637 -0.00356 2.65316 R19 2.64179 0.00078 -0.00276 0.00544 0.00267 2.64446 R20 2.63447 -0.00152 -0.00229 0.00195 -0.00032 2.63415 R21 2.02673 0.00750 0.01182 -0.00870 0.00312 2.02985 R22 2.62527 0.00183 0.00216 -0.00156 0.00060 2.62587 R23 2.04788 -0.00005 -0.00018 0.00022 0.00004 2.04792 R24 2.62473 0.00306 0.00331 -0.00186 0.00144 2.62616 R25 2.04802 -0.00019 -0.00033 0.00026 -0.00007 2.04796 R26 2.62817 -0.00034 0.00041 -0.00075 -0.00036 2.62781 R27 2.04771 0.00001 -0.00007 0.00013 0.00006 2.04777 R28 2.04793 -0.00098 -0.00010 -0.00124 -0.00134 2.04659 R29 1.82605 0.00068 -0.00067 0.00181 0.00113 1.82719 A1 2.15765 -0.02403 -0.09370 0.05892 -0.03512 2.12253 A2 1.82075 0.00987 0.03352 -0.04073 -0.00811 1.81265 A3 1.86927 0.00476 0.01124 -0.01104 0.00125 1.87052 A4 1.94125 0.00691 0.02631 -0.03119 -0.00579 1.93546 A5 1.83452 0.00750 0.02460 -0.00957 0.01646 1.85097 A6 1.81169 -0.00242 0.00864 0.03433 0.04449 1.85618 A7 2.03355 0.00836 0.01775 -0.00351 0.00535 2.03890 A8 2.16299 -0.01693 -0.03272 0.02331 -0.01824 2.14476 A9 2.08248 0.00872 0.01690 -0.00122 0.00663 2.08911 A10 2.14302 0.00526 0.00028 0.01011 0.01039 2.15341 A11 2.06270 -0.00332 -0.00016 -0.00647 -0.00663 2.05607 A12 2.07745 -0.00194 -0.00012 -0.00364 -0.00377 2.07368 A13 2.09987 0.00081 0.00009 0.00178 0.00187 2.10174 A14 2.10484 0.00057 0.00015 0.00182 0.00198 2.10681 A15 2.07834 -0.00138 -0.00024 -0.00364 -0.00388 2.07446 A16 2.09676 0.00024 0.00003 0.00042 0.00045 2.09720 A17 2.09005 -0.00008 -0.00001 -0.00011 -0.00011 2.08994 A18 2.09637 -0.00016 -0.00002 -0.00031 -0.00033 2.09604 A19 2.09432 -0.00046 -0.00008 -0.00116 -0.00124 2.09308 A20 2.09424 0.00023 0.00003 0.00059 0.00062 2.09487 A21 2.09462 0.00023 0.00005 0.00057 0.00062 2.09524 A22 2.09350 0.00034 0.00003 0.00048 0.00051 2.09401 A23 2.09588 -0.00015 -0.00001 -0.00020 -0.00020 2.09568 A24 2.09381 -0.00019 -0.00003 -0.00028 -0.00031 2.09350 A25 2.10446 0.00101 0.00007 0.00212 0.00218 2.10665 A26 2.07363 -0.00046 -0.00007 -0.00085 -0.00092 2.07270 A27 2.10509 -0.00056 0.00001 -0.00127 -0.00126 2.10383 A28 2.21426 -0.01782 -0.06932 0.07204 0.00229 2.21656 A29 2.02412 0.01061 0.05477 -0.06238 -0.00794 2.01618 A30 2.04420 0.00720 0.01483 -0.00843 0.00599 2.05019 A31 2.11284 -0.00163 -0.00228 -0.00132 -0.00366 2.10918 A32 2.11076 -0.00185 -0.01152 0.00980 -0.00179 2.10897 A33 2.05938 0.00349 0.01391 -0.00818 0.00566 2.06504 A34 2.10592 -0.00069 -0.00588 0.00724 0.00136 2.10728 A35 2.08532 -0.00042 0.00296 -0.00599 -0.00305 2.08228 A36 2.09189 0.00112 0.00292 -0.00118 0.00173 2.09362 A37 2.07794 0.00058 0.00477 -0.00419 0.00051 2.07845 A38 2.10400 -0.00063 -0.00283 0.00177 -0.00109 2.10290 A39 2.10115 0.00005 -0.00189 0.00259 0.00067 2.10182 A40 2.09768 -0.00072 0.00048 -0.00034 0.00009 2.09777 A41 2.09664 0.00081 -0.00054 0.00197 0.00144 2.09809 A42 2.08887 -0.00009 0.00007 -0.00163 -0.00154 2.08732 A43 2.12745 -0.00472 -0.01176 0.00778 -0.00407 2.12338 A44 2.08508 0.00143 0.00950 -0.01162 -0.00211 2.08297 A45 2.07064 0.00329 0.00226 0.00389 0.00615 2.07679 A46 1.90296 -0.00103 0.00476 -0.00963 -0.00486 1.89810 D1 2.78038 -0.00242 0.01104 0.10709 0.11803 2.89842 D2 -0.46006 -0.00002 0.04661 0.32684 0.37218 -0.08788 D3 -1.26516 -0.00230 0.00411 0.06856 0.07380 -1.19136 D4 1.77758 0.00009 0.03967 0.28831 0.32795 2.10553 D5 0.64847 0.00094 0.03418 0.08556 0.12047 0.76894 D6 -2.59198 0.00334 0.06975 0.30532 0.37461 -2.21736 D7 -0.40562 0.00146 0.06143 0.17905 0.24077 -0.16485 D8 2.77447 0.00165 0.03687 0.14025 0.17719 2.95166 D9 -2.59143 0.00156 0.07103 0.21955 0.29011 -2.30132 D10 0.58866 0.00175 0.04647 0.18075 0.22653 0.81519 D11 1.74199 -0.00265 0.03278 0.19859 0.23188 1.97387 D12 -1.36111 -0.00246 0.00822 0.15979 0.16830 -1.19281 D13 -1.08808 0.00783 0.04169 -0.01913 0.02230 -1.06578 D14 1.27542 -0.01047 -0.03502 0.00153 -0.03343 1.24199 D15 -3.04353 -0.00012 0.01178 -0.00490 0.00708 -3.03644 D16 0.00712 0.00050 0.01686 0.11017 0.12733 0.13446 D17 -3.12829 0.00050 0.01688 0.11003 0.12720 -3.00108 D18 -3.04042 -0.00024 -0.01612 -0.10039 -0.11681 3.12596 D19 0.10736 -0.00024 -0.01610 -0.10054 -0.11694 -0.00958 D20 -3.13492 -0.00004 -0.00000 -0.00087 -0.00087 -3.13579 D21 0.02476 0.00011 -0.00002 0.00155 0.00154 0.02630 D22 0.00044 -0.00004 -0.00002 -0.00073 -0.00075 -0.00031 D23 -3.12306 0.00011 -0.00004 0.00169 0.00166 -3.12140 D24 3.13147 0.00006 0.00010 0.00077 0.00087 3.13234 D25 -0.00598 0.00004 0.00012 0.00057 0.00070 -0.00528 D26 -0.00418 0.00003 0.00012 0.00058 0.00070 -0.00348 D27 3.14156 0.00001 0.00014 0.00038 0.00052 -3.14111 D28 0.00324 0.00004 -0.00007 0.00062 0.00054 0.00378 D29 -3.13701 0.00005 -0.00003 0.00090 0.00087 -3.13614 D30 3.12701 -0.00009 -0.00005 -0.00171 -0.00176 3.12525 D31 -0.01324 -0.00008 -0.00001 -0.00143 -0.00143 -0.01467 D32 -0.00322 -0.00003 0.00008 -0.00035 -0.00026 -0.00348 D33 3.13864 -0.00001 0.00000 -0.00022 -0.00021 3.13843 D34 3.13702 -0.00004 0.00003 -0.00063 -0.00060 3.13643 D35 -0.00430 -0.00002 -0.00004 -0.00050 -0.00054 -0.00485 D36 -0.00051 0.00001 0.00001 0.00020 0.00021 -0.00030 D37 3.14046 0.00001 -0.00005 0.00002 -0.00003 3.14044 D38 3.14082 -0.00000 0.00009 0.00007 0.00016 3.14098 D39 -0.00139 -0.00001 0.00003 -0.00011 -0.00008 -0.00148 D40 0.00423 -0.00001 -0.00011 -0.00032 -0.00043 0.00380 D41 -3.14158 0.00001 -0.00014 -0.00011 -0.00025 3.14135 D42 -3.13674 -0.00000 -0.00005 -0.00013 -0.00019 -3.13693 D43 0.00063 0.00001 -0.00008 0.00007 -0.00001 0.00062 D44 -3.12809 0.00061 -0.01501 -0.01069 -0.02739 3.12770 D45 -0.00883 0.00118 -0.00580 0.00556 -0.00147 -0.01030 D46 -0.02538 0.00048 0.00957 0.02748 0.03701 0.01162 D47 3.09388 0.00105 0.01879 0.04373 0.06292 -3.12638 D48 3.13196 -0.00125 0.01046 0.00600 0.01448 -3.13674 D49 -0.01465 -0.00097 0.01491 0.01524 0.02845 0.01379 D50 0.02497 -0.00049 -0.01212 -0.03089 -0.04269 -0.01772 D51 -3.12164 -0.00022 -0.00766 -0.02165 -0.02873 3.13281 D52 0.00765 -0.00028 -0.00054 -0.00727 -0.00809 -0.00044 D53 3.13860 0.00020 -0.00018 0.00106 0.00089 3.13948 D54 -3.11225 -0.00076 -0.00943 -0.02328 -0.03328 3.13765 D55 0.01869 -0.00028 -0.00907 -0.01494 -0.02430 -0.00561 D56 0.01156 -0.00009 -0.00645 -0.01049 -0.01673 -0.00517 D57 3.13821 0.00031 -0.00162 0.00331 0.00183 3.14005 D58 -3.11934 -0.00056 -0.00681 -0.01883 -0.02574 3.13810 D59 0.00731 -0.00016 -0.00198 -0.00503 -0.00718 0.00014 D60 -0.01213 0.00013 0.00401 0.00725 0.01137 -0.00076 D61 3.12832 0.00015 0.00534 0.01102 0.01613 -3.13873 D62 -3.13881 -0.00026 -0.00081 -0.00652 -0.00717 3.13720 D63 0.00164 -0.00024 0.00053 -0.00275 -0.00241 -0.00077 D64 -0.00659 0.00026 0.00551 0.01404 0.01916 0.01257 D65 3.13998 -0.00000 0.00110 0.00492 0.00527 -3.13793 D66 3.13614 0.00025 0.00418 0.01028 0.01443 -3.13262 D67 -0.00047 -0.00002 -0.00023 0.00115 0.00054 0.00006 Item Value Threshold Converged? Maximum Force 0.024028 0.000450 NO RMS Force 0.004232 0.000300 NO Maximum Displacement 0.974841 0.001800 NO RMS Displacement 0.249318 0.001200 NO Predicted change in Energy=-4.950430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151434 -0.183129 0.257113 2 6 0 -0.028380 -0.081983 1.808030 3 6 0 1.354802 0.010474 2.370879 4 6 0 2.500531 0.166479 1.579230 5 6 0 3.757923 0.238703 2.167366 6 6 0 3.889089 0.151901 3.549892 7 6 0 2.756439 -0.003702 4.347482 8 6 0 1.501231 -0.071397 3.762557 9 1 0 0.616066 -0.192298 4.372872 10 1 0 2.855845 -0.072612 5.423864 11 1 0 4.870470 0.205509 4.005810 12 1 0 4.635623 0.364429 1.545424 13 1 0 2.421632 0.251574 0.505118 14 8 0 -0.974812 -0.233463 2.556904 15 6 0 -1.468117 -0.596253 -0.421869 16 6 0 -2.620262 -1.098313 0.203989 17 6 0 -3.755356 -1.418449 -0.539056 18 6 0 -3.773141 -1.247436 -1.917931 19 6 0 -2.642609 -0.745056 -2.551013 20 6 0 -1.512484 -0.418955 -1.809272 21 1 0 -0.643456 -0.025693 -2.322148 22 1 0 -2.637442 -0.601882 -3.625135 23 1 0 -4.657362 -1.498999 -2.491816 24 1 0 -4.630309 -1.806122 -0.030530 25 1 0 -2.650426 -1.242359 1.268012 26 8 0 0.281293 1.102774 -0.206260 27 1 0 -0.309543 1.778028 0.154089 28 1 0 0.599688 -0.899863 -0.079704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559076 0.000000 3 C 2.602736 1.496175 0.000000 4 C 2.983813 2.551368 1.401336 0.000000 5 C 4.371508 3.816813 2.422499 1.390020 0.000000 6 C 5.223070 4.293641 2.798694 2.410770 1.391444 7 C 5.021856 3.769637 2.423169 2.785259 2.411356 8 C 3.877103 2.481935 1.401753 2.412903 2.780909 9 H 4.186719 2.646866 2.143554 3.388859 3.862808 10 H 5.979236 4.625268 3.403051 3.868413 3.393441 11 H 6.278797 5.376953 3.882134 3.392112 2.149125 12 H 4.987533 4.692673 3.401537 2.144515 1.083040 13 H 2.621287 2.794889 2.162711 1.080362 2.132816 14 O 2.443261 1.216344 2.349726 3.632329 4.772156 15 C 1.537967 2.703658 4.017017 4.509582 5.891756 16 C 2.633533 3.213055 4.661110 5.451010 6.806152 17 C 3.892063 4.602749 6.051714 6.792294 8.155994 18 C 4.356641 5.409648 6.802354 7.320400 8.695699 19 C 3.795693 5.125926 6.385542 6.658957 8.012347 20 C 2.485562 3.924409 5.087180 5.284787 6.635010 21 H 2.630486 4.176105 5.100867 5.014213 6.292676 22 H 4.628978 6.049527 7.229466 7.353541 8.669507 23 H 5.439808 6.474881 7.878479 8.401349 9.774693 24 H 4.772543 5.246971 6.699876 7.571748 8.909237 25 H 2.896350 2.917741 4.339096 5.349209 6.638473 26 O 1.433706 2.357310 2.997864 2.998273 4.297404 27 H 1.970215 2.504838 3.287620 3.539016 4.792399 28 H 1.091484 2.151031 2.721078 2.739042 4.039815 6 7 8 9 10 6 C 0.000000 7 C 1.394008 0.000000 8 C 2.407686 1.386458 0.000000 9 H 3.392410 2.148816 1.081951 0.000000 10 H 2.151690 1.083157 2.143577 2.476998 0.000000 11 H 1.083441 2.151659 3.389339 4.288699 2.479303 12 H 2.149505 3.393874 3.863940 4.945831 4.289628 13 H 3.381421 3.865361 3.400346 4.291458 4.948504 14 O 4.979163 4.145021 2.758742 2.414608 4.787407 15 C 6.710758 6.398804 5.157705 5.243715 7.289955 16 C 7.424941 6.875726 5.541179 5.354836 7.634586 17 C 8.810393 8.263367 6.924603 6.688783 9.004203 18 C 9.516564 9.134423 7.840281 7.742910 9.961206 19 C 8.982687 8.791392 7.581979 7.672334 9.709987 20 C 7.630432 7.503449 6.344175 6.542248 8.456980 21 H 7.419997 7.486236 6.451775 6.814503 8.499883 22 H 9.728556 9.644397 8.484576 8.644143 10.599091 23 H 10.595732 10.196880 8.892890 8.754454 11.006401 24 H 9.446344 8.773811 7.415697 7.036962 9.423268 25 H 7.065139 6.344414 4.982987 4.627392 6.997031 26 O 5.294245 5.299736 4.314908 4.770507 6.301440 27 H 5.639527 5.491753 4.440756 4.747322 6.419897 28 H 5.010023 5.005462 4.032630 4.508475 6.005318 11 12 13 14 15 11 H 0.000000 12 H 2.476672 0.000000 13 H 4.272443 2.448822 0.000000 14 O 6.038158 5.732151 3.997615 0.000000 15 C 7.773342 6.484505 4.087575 3.041062 0.000000 16 C 8.500874 7.522429 5.228152 2.998612 1.403994 17 C 9.884226 8.827924 6.483399 4.326729 2.433351 18 C 10.578930 9.235813 6.818608 5.374284 2.824070 19 C 10.017079 8.425226 5.998313 5.397601 2.436151 20 C 8.657207 7.047475 4.613381 4.403066 1.399389 21 H 8.396421 6.555836 4.179124 4.894703 2.148642 22 H 10.735546 8.975852 6.586472 6.412307 3.410024 23 H 11.657791 10.302002 7.884053 6.375918 3.907802 24 H 10.516820 9.646369 7.365522 4.746655 3.408282 25 H 8.133618 7.466273 5.342248 2.342391 2.161250 26 O 6.293422 4.751183 2.410737 3.316385 2.448186 27 H 6.643877 5.328109 3.148428 3.203467 2.703929 28 H 6.012724 4.530811 2.233228 3.142426 2.117799 16 17 18 19 20 16 C 0.000000 17 C 1.393930 0.000000 18 C 2.419486 1.389553 0.000000 19 C 2.777648 2.395754 1.389705 0.000000 20 C 2.396230 2.764581 2.410136 1.390577 0.000000 21 H 3.382254 3.847480 3.383929 2.136932 1.083008 22 H 3.861209 3.382365 2.149673 1.083634 2.143911 23 H 3.402601 2.152528 1.083732 2.152014 3.394499 24 H 2.143894 1.083713 2.146893 3.380776 3.848245 25 H 1.074152 2.125411 3.377979 3.851276 3.382688 26 O 3.664984 4.770938 4.989162 4.178702 2.846567 27 H 3.689885 4.750951 5.044126 4.373412 3.182545 28 H 3.238509 4.409800 4.756208 4.079685 2.771993 21 22 23 24 25 21 H 0.000000 22 H 2.450663 0.000000 23 H 4.279119 2.483809 0.000000 24 H 4.931170 4.282861 2.480521 0.000000 25 H 4.289225 4.934903 4.269656 2.433922 0.000000 26 O 2.570132 4.807658 6.031858 5.711077 4.033374 27 H 3.081665 5.036430 6.053367 5.616871 3.980363 28 H 2.708899 4.810186 5.814965 5.308163 3.535092 26 27 28 26 O 0.000000 27 H 0.966906 0.000000 28 H 2.031735 2.837686 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482493 0.486570 0.013365 2 6 0 0.589112 -0.617878 0.263514 3 6 0 2.018353 -0.233911 0.043566 4 6 0 2.432905 1.079592 -0.214498 5 6 0 3.777952 1.366291 -0.416509 6 6 0 4.724765 0.347792 -0.368314 7 6 0 4.324045 -0.962684 -0.112707 8 6 0 2.983316 -1.249427 0.093423 9 1 0 2.662186 -2.263306 0.292282 10 1 0 5.058917 -1.757558 -0.075714 11 1 0 5.772236 0.573248 -0.528995 12 1 0 4.086791 2.386145 -0.610135 13 1 0 1.717548 1.888744 -0.241339 14 8 0 0.302384 -1.782377 0.466548 15 6 0 -1.977813 0.146917 -0.104928 16 6 0 -2.549087 -1.132396 -0.195505 17 6 0 -3.930955 -1.293583 -0.282120 18 6 0 -4.776148 -0.190631 -0.280305 19 6 0 -4.225983 1.081927 -0.184416 20 6 0 -2.847914 1.242826 -0.090913 21 1 0 -2.440284 2.243210 -0.013602 22 1 0 -4.868296 1.954660 -0.178668 23 1 0 -5.849848 -0.320589 -0.349265 24 1 0 -4.345066 -2.292542 -0.353010 25 1 0 -1.932446 -2.011916 -0.196508 26 8 0 -0.254557 1.431198 1.067517 27 1 0 -0.391277 0.988760 1.916318 28 1 0 -0.213394 0.992145 -0.915785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6726989 0.2520786 0.2260708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.8149061270 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.05D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 7.71D-07 NBFU= 502 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 0.000951 0.000633 0.004492 Ang= 0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14639043. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1729 173. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1750 153. Error on total polarization charges = 0.01855 SCF Done: E(RB3LYP) = -691.358523856 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007747082 0.006835284 0.008361010 2 6 0.000176593 -0.031262161 -0.003640976 3 6 0.002533947 0.007017224 -0.000638170 4 6 0.000812294 -0.000036065 0.000086958 5 6 -0.000266711 -0.000876264 0.000339551 6 6 0.000145550 0.000157043 0.000374286 7 6 0.000446556 -0.000335325 -0.000095382 8 6 -0.000472755 0.000422194 -0.000316508 9 1 0.000056709 0.000101294 0.000028726 10 1 -0.000046883 -0.000045664 0.000045431 11 1 0.000013117 0.000114702 0.000068302 12 1 0.000001511 -0.000105660 -0.000092164 13 1 -0.000491691 0.000233543 0.000277890 14 8 -0.005780481 0.008742767 -0.002113843 15 6 -0.005409603 0.004727898 0.005525018 16 6 0.005253490 0.000426839 -0.001421498 17 6 0.000402610 -0.000617680 -0.001125609 18 6 -0.001345622 -0.000168301 0.000952508 19 6 0.001835436 0.000909953 -0.000300433 20 6 0.001625557 -0.001859598 -0.002623641 21 1 0.000248863 0.000487232 0.000264510 22 1 0.000182688 -0.000014179 -0.000042711 23 1 0.000076176 0.000002712 0.000131771 24 1 0.000115339 0.000130397 0.000325066 25 1 0.002412444 0.000300743 0.004207604 26 8 0.003204691 0.003003524 -0.007418475 27 1 -0.001066216 -0.001019484 -0.001705062 28 1 0.003083475 0.002727034 0.000545841 ------------------------------------------------------------------- Cartesian Forces: Max 0.031262161 RMS 0.004357955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014290248 RMS 0.002819942 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.94D-04 DEPred=-4.95D-03 R=-1.60D-01 Trust test=-1.60D-01 RLast= 8.98D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00365 0.00859 0.01244 0.01303 Eigenvalues --- 0.01600 0.01726 0.02094 0.02147 0.02162 Eigenvalues --- 0.02165 0.02179 0.02180 0.02188 0.02192 Eigenvalues --- 0.02194 0.02197 0.02199 0.02200 0.02202 Eigenvalues --- 0.02210 0.02225 0.02258 0.04641 0.06334 Eigenvalues --- 0.09302 0.15747 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.17633 0.20990 0.21996 Eigenvalues --- 0.21999 0.22000 0.22025 0.23399 0.23486 Eigenvalues --- 0.24625 0.24904 0.24999 0.26741 0.27811 Eigenvalues --- 0.30911 0.33138 0.34829 0.35433 0.35571 Eigenvalues --- 0.35574 0.35583 0.35585 0.35591 0.35615 Eigenvalues --- 0.35633 0.35741 0.35874 0.40747 0.42000 Eigenvalues --- 0.42387 0.42464 0.42546 0.45910 0.46190 Eigenvalues --- 0.46467 0.46705 0.46999 0.47026 0.47071 Eigenvalues --- 0.47688 0.54307 0.96371 RFO step: Lambda=-1.13750012D-02 EMin= 1.61233081D-03 Quartic linear search produced a step of -0.58768. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.17907194 RMS(Int)= 0.01671762 Iteration 2 RMS(Cart)= 0.04164592 RMS(Int)= 0.00107072 Iteration 3 RMS(Cart)= 0.00120519 RMS(Int)= 0.00094510 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00094510 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94623 -0.00690 0.00849 -0.03027 -0.02179 2.92444 R2 2.90634 -0.00838 0.00164 -0.02715 -0.02551 2.88083 R3 2.70931 0.00537 -0.00169 0.00763 0.00594 2.71525 R4 2.06261 0.00016 -0.00027 -0.00022 -0.00049 2.06212 R5 2.82736 0.00297 -0.00483 0.01094 0.00611 2.83348 R6 2.29856 0.00211 0.00015 0.00145 0.00159 2.30015 R7 2.64814 -0.00017 -0.00096 0.00128 0.00032 2.64846 R8 2.64893 -0.00006 -0.00010 0.00005 -0.00005 2.64888 R9 2.62676 0.00018 -0.00012 0.00036 0.00023 2.62699 R10 2.04159 -0.00022 0.00074 -0.00133 -0.00059 2.04100 R11 2.62945 0.00015 0.00037 -0.00046 -0.00009 2.62936 R12 2.04665 0.00004 -0.00004 0.00010 0.00006 2.04671 R13 2.63429 -0.00031 0.00039 -0.00088 -0.00049 2.63380 R14 2.04741 0.00005 -0.00003 0.00009 0.00006 2.04747 R15 2.62003 0.00030 -0.00007 0.00039 0.00033 2.62035 R16 2.04687 0.00004 -0.00000 0.00006 0.00005 2.04692 R17 2.04459 -0.00004 0.00019 -0.00034 -0.00015 2.04444 R18 2.65316 -0.00686 0.00209 -0.01499 -0.01289 2.64027 R19 2.64446 0.00058 -0.00157 0.00099 -0.00055 2.64391 R20 2.63415 0.00003 0.00019 -0.00179 -0.00162 2.63253 R21 2.02985 0.00406 -0.00184 0.01406 0.01222 2.04208 R22 2.62587 0.00086 -0.00035 0.00265 0.00227 2.62815 R23 2.04792 0.00001 -0.00002 -0.00006 -0.00008 2.04784 R24 2.62616 0.00254 -0.00084 0.00549 0.00463 2.63080 R25 2.04796 -0.00013 0.00004 -0.00039 -0.00035 2.04761 R26 2.62781 -0.00109 0.00021 -0.00083 -0.00061 2.62720 R27 2.04777 0.00004 -0.00004 0.00005 0.00002 2.04779 R28 2.04659 0.00025 0.00079 -0.00099 -0.00020 2.04638 R29 1.82719 -0.00070 -0.00067 0.00010 -0.00056 1.82662 A1 2.12253 -0.01393 0.02064 -0.09470 -0.07389 2.04864 A2 1.81265 0.01429 0.00476 0.04251 0.04806 1.86071 A3 1.87052 0.00000 -0.00074 0.00437 0.00326 1.87378 A4 1.93546 -0.00161 0.00340 0.01262 0.01721 1.95267 A5 1.85097 0.00629 -0.00967 0.03236 0.02223 1.87321 A6 1.85618 -0.00472 -0.02614 0.01336 -0.01309 1.84309 A7 2.03890 0.00328 -0.00315 0.02526 0.01772 2.05663 A8 2.14476 -0.00597 0.01072 -0.03683 -0.03014 2.11462 A9 2.08911 0.00358 -0.00390 0.02669 0.01801 2.10712 A10 2.15341 0.00144 -0.00611 0.01128 0.00517 2.15858 A11 2.05607 -0.00115 0.00389 -0.00751 -0.00362 2.05245 A12 2.07368 -0.00029 0.00221 -0.00381 -0.00160 2.07209 A13 2.10174 -0.00001 -0.00110 0.00166 0.00056 2.10230 A14 2.10681 -0.00049 -0.00116 0.00071 -0.00045 2.10636 A15 2.07446 0.00050 0.00228 -0.00235 -0.00007 2.07438 A16 2.09720 0.00030 -0.00026 0.00089 0.00062 2.09783 A17 2.08994 -0.00022 0.00007 -0.00051 -0.00044 2.08950 A18 2.09604 -0.00007 0.00020 -0.00038 -0.00018 2.09586 A19 2.09308 -0.00032 0.00073 -0.00162 -0.00089 2.09218 A20 2.09487 0.00021 -0.00036 0.00091 0.00054 2.09541 A21 2.09524 0.00011 -0.00037 0.00072 0.00035 2.09559 A22 2.09401 0.00001 -0.00030 0.00048 0.00018 2.09419 A23 2.09568 0.00005 0.00012 -0.00007 0.00005 2.09573 A24 2.09350 -0.00006 0.00018 -0.00041 -0.00023 2.09327 A25 2.10665 0.00031 -0.00128 0.00241 0.00113 2.10778 A26 2.07270 -0.00010 0.00054 -0.00096 -0.00042 2.07229 A27 2.10383 -0.00021 0.00074 -0.00146 -0.00072 2.10311 A28 2.21656 -0.00895 -0.00135 -0.04911 -0.05038 2.16617 A29 2.01618 0.00410 0.00466 0.02930 0.03401 2.05019 A30 2.05019 0.00488 -0.00352 0.01990 0.01652 2.06670 A31 2.10918 -0.00151 0.00215 -0.00727 -0.00504 2.10413 A32 2.10897 -0.00195 0.00105 -0.01129 -0.01019 2.09877 A33 2.06504 0.00347 -0.00333 0.01852 0.01524 2.08028 A34 2.10728 -0.00034 -0.00080 -0.00242 -0.00322 2.10406 A35 2.08228 -0.00018 0.00179 -0.00161 0.00020 2.08248 A36 2.09362 0.00053 -0.00102 0.00403 0.00303 2.09665 A37 2.07845 0.00044 -0.00030 0.00417 0.00388 2.08233 A38 2.10290 -0.00030 0.00064 -0.00323 -0.00256 2.10034 A39 2.10182 -0.00014 -0.00039 -0.00095 -0.00132 2.10051 A40 2.09777 -0.00093 -0.00005 -0.00068 -0.00070 2.09707 A41 2.09809 0.00063 -0.00085 0.00184 0.00098 2.09907 A42 2.08732 0.00030 0.00091 -0.00117 -0.00028 2.08705 A43 2.12338 -0.00252 0.00239 -0.01379 -0.01133 2.11205 A44 2.08297 0.00087 0.00124 0.00416 0.00538 2.08835 A45 2.07679 0.00165 -0.00361 0.00963 0.00599 2.08278 A46 1.89810 -0.00089 0.00286 -0.00391 -0.00105 1.89704 D1 2.89842 0.00162 -0.06937 0.01538 -0.05541 2.84301 D2 -0.08788 -0.00535 -0.21872 -0.09936 -0.31534 -0.40323 D3 -1.19136 0.00235 -0.04337 0.00207 -0.04394 -1.23530 D4 2.10553 -0.00462 -0.19273 -0.11267 -0.30388 1.80165 D5 0.76894 0.00329 -0.07080 0.03724 -0.03574 0.73320 D6 -2.21736 -0.00368 -0.22015 -0.07750 -0.29567 -2.51303 D7 -0.16485 0.00322 -0.14149 0.02529 -0.11610 -0.28095 D8 2.95166 0.00454 -0.10413 0.03014 -0.07435 2.87731 D9 -2.30132 -0.00413 -0.17049 0.03141 -0.13866 -2.43998 D10 0.81519 -0.00281 -0.13313 0.03625 -0.09691 0.71829 D11 1.97387 -0.00126 -0.13627 -0.00860 -0.14471 1.82916 D12 -1.19281 0.00006 -0.09890 -0.00376 -0.10295 -1.29576 D13 -1.06578 0.00292 -0.01311 0.00885 -0.00465 -1.07043 D14 1.24199 -0.00527 0.01965 -0.07121 -0.05109 1.19090 D15 -3.03644 -0.00127 -0.00416 -0.01922 -0.02348 -3.05992 D16 0.13446 -0.00357 -0.07483 -0.06102 -0.13878 -0.00433 D17 -3.00108 -0.00310 -0.07476 -0.05494 -0.13262 -3.13370 D18 3.12596 0.00227 0.06864 0.04391 0.11548 -3.04175 D19 -0.00958 0.00274 0.06872 0.04999 0.12164 0.11206 D20 -3.13579 0.00072 0.00051 0.00805 0.00857 -3.12722 D21 0.02630 0.00050 -0.00090 0.00726 0.00636 0.03266 D22 -0.00031 0.00024 0.00044 0.00190 0.00234 0.00203 D23 -3.12140 0.00002 -0.00097 0.00111 0.00013 -3.12127 D24 3.13234 -0.00056 -0.00051 -0.00634 -0.00683 3.12551 D25 -0.00528 -0.00042 -0.00041 -0.00499 -0.00539 -0.01067 D26 -0.00348 -0.00012 -0.00041 -0.00060 -0.00101 -0.00449 D27 -3.14111 0.00002 -0.00031 0.00075 0.00044 -3.14067 D28 0.00378 -0.00027 -0.00032 -0.00242 -0.00274 0.00104 D29 -3.13614 -0.00016 -0.00051 -0.00115 -0.00166 -3.13780 D30 3.12525 -0.00005 0.00104 -0.00161 -0.00058 3.12467 D31 -0.01467 0.00005 0.00084 -0.00034 0.00051 -0.01416 D32 -0.00348 0.00016 0.00016 0.00162 0.00177 -0.00171 D33 3.13843 0.00013 0.00012 0.00131 0.00143 3.13986 D34 3.13643 0.00006 0.00035 0.00034 0.00069 3.13712 D35 -0.00485 0.00003 0.00032 0.00002 0.00034 -0.00450 D36 -0.00030 -0.00003 -0.00013 -0.00031 -0.00044 -0.00074 D37 3.14044 -0.00007 0.00002 -0.00085 -0.00083 3.13961 D38 3.14098 -0.00001 -0.00009 0.00000 -0.00010 3.14088 D39 -0.00148 -0.00004 0.00005 -0.00053 -0.00048 -0.00196 D40 0.00380 0.00001 0.00025 -0.00018 0.00007 0.00388 D41 3.14135 -0.00012 0.00015 -0.00155 -0.00140 3.13996 D42 -3.13693 0.00005 0.00011 0.00035 0.00046 -3.13647 D43 0.00062 -0.00009 0.00000 -0.00102 -0.00101 -0.00039 D44 3.12770 0.00089 0.01610 0.01110 0.02650 -3.12898 D45 -0.01030 0.00079 0.00087 0.02194 0.02234 0.01204 D46 0.01162 -0.00044 -0.02175 0.00608 -0.01583 -0.00420 D47 -3.12638 -0.00054 -0.03698 0.01693 -0.01999 3.13682 D48 -3.13674 -0.00040 -0.00851 -0.00984 -0.01943 3.12701 D49 0.01379 -0.00077 -0.01672 -0.00868 -0.02628 -0.01248 D50 -0.01772 0.00059 0.02509 -0.00655 0.01884 0.00111 D51 3.13281 0.00022 0.01689 -0.00539 0.01199 -3.13838 D52 -0.00044 0.00003 0.00476 -0.00181 0.00275 0.00231 D53 3.13948 0.00014 -0.00052 0.00423 0.00369 -3.14001 D54 3.13765 0.00011 0.01956 -0.01245 0.00682 -3.13871 D55 -0.00561 0.00023 0.01428 -0.00641 0.00776 0.00215 D56 -0.00517 0.00030 0.00983 -0.00202 0.00791 0.00274 D57 3.14005 0.00007 -0.00108 0.00264 0.00169 -3.14145 D58 3.13810 0.00019 0.01513 -0.00809 0.00696 -3.13812 D59 0.00014 -0.00005 0.00422 -0.00343 0.00074 0.00087 D60 -0.00076 -0.00017 -0.00668 0.00150 -0.00505 -0.00581 D61 -3.13873 -0.00026 -0.00948 0.00200 -0.00751 3.13694 D62 3.13720 0.00006 0.00421 -0.00316 0.00118 3.13838 D63 -0.00077 -0.00002 0.00142 -0.00266 -0.00128 -0.00205 D64 0.01257 -0.00033 -0.01126 0.00271 -0.00866 0.00391 D65 -3.13793 0.00003 -0.00310 0.00153 -0.00184 -3.13977 D66 -3.13262 -0.00025 -0.00848 0.00222 -0.00622 -3.13884 D67 0.00006 0.00012 -0.00032 0.00103 0.00060 0.00067 Item Value Threshold Converged? Maximum Force 0.014290 0.000450 NO RMS Force 0.002820 0.000300 NO Maximum Displacement 0.669598 0.001800 NO RMS Displacement 0.198865 0.001200 NO Predicted change in Energy=-6.085092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092867 -0.079714 0.140674 2 6 0 -0.014254 -0.047312 1.685883 3 6 0 1.345007 0.002478 2.316883 4 6 0 2.540954 0.016077 1.586306 5 6 0 3.766594 0.045766 2.241609 6 6 0 3.816582 0.061029 3.632023 7 6 0 2.633917 0.048559 4.369374 8 6 0 1.410661 0.021877 3.716936 9 1 0 0.487596 0.010508 4.281093 10 1 0 2.669029 0.058516 5.451943 11 1 0 4.773103 0.082543 4.140468 12 1 0 4.683443 0.059580 1.665205 13 1 0 2.527096 0.020699 0.506356 14 8 0 -1.019422 0.047161 2.365778 15 6 0 -1.409168 -0.526662 -0.485101 16 6 0 -2.416504 -1.202803 0.207861 17 6 0 -3.586000 -1.590343 -0.442332 18 6 0 -3.769214 -1.313085 -1.792799 19 6 0 -2.768558 -0.645116 -2.493233 20 6 0 -1.602856 -0.254960 -1.843825 21 1 0 -0.833839 0.265368 -2.401089 22 1 0 -2.893176 -0.424978 -3.546937 23 1 0 -4.680289 -1.615993 -2.295057 24 1 0 -4.354868 -2.112459 0.114960 25 1 0 -2.296090 -1.431870 1.257036 26 8 0 0.303045 1.223079 -0.318154 27 1 0 -0.316798 1.876626 0.032560 28 1 0 0.682379 -0.762667 -0.210525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547547 0.000000 3 C 2.609622 1.499411 0.000000 4 C 3.006000 2.557933 1.401505 0.000000 5 C 4.396033 3.822605 2.423143 1.390143 0.000000 6 C 5.243388 4.298198 2.800304 2.411267 1.391397 7 C 5.033260 3.771356 2.424073 2.784810 2.410467 8 C 3.880795 2.482005 1.401726 2.411884 2.779853 9 H 4.181883 2.643919 2.143207 3.387947 3.861679 10 H 5.988051 4.625410 3.403641 3.867991 3.392795 11 H 6.300980 5.381510 3.883776 3.392736 2.149438 12 H 5.015649 4.698959 3.401926 2.144383 1.083072 13 H 2.647264 2.802564 2.162330 1.080048 2.132624 14 O 2.413647 1.217187 2.365357 3.644834 4.787626 15 C 1.524469 2.624639 3.964415 4.493189 5.878020 16 C 2.581692 3.048034 4.477683 5.287926 6.627650 17 C 3.850179 4.434818 5.870705 6.650979 7.996313 18 C 4.333019 5.272868 6.691447 7.280333 8.655133 19 C 3.796903 5.040692 6.362234 6.728353 8.099646 20 C 2.499803 3.876289 5.105651 5.386132 6.753681 21 H 2.669959 4.180051 5.203436 5.229789 6.539637 22 H 4.643211 5.984415 7.247710 7.488289 8.836367 23 H 5.416400 6.330918 7.758456 8.359126 9.731013 24 H 4.722009 5.057031 6.466066 7.365316 8.668259 25 H 2.815810 2.703273 4.054408 5.059838 6.317351 26 O 1.436850 2.393895 3.085283 3.176800 4.464820 27 H 1.972080 2.554711 3.390009 3.747334 4.990595 28 H 1.091224 2.143220 2.722557 2.699879 4.022301 6 7 8 9 10 6 C 0.000000 7 C 1.393749 0.000000 8 C 2.407737 1.386630 0.000000 9 H 3.392048 2.148473 1.081874 0.000000 10 H 2.151509 1.083184 2.143614 2.476256 0.000000 11 H 1.083473 2.151667 3.389555 4.288419 2.479450 12 H 2.149378 3.393112 3.862917 4.944736 4.289202 13 H 3.381449 3.864595 3.399154 4.290489 4.947767 14 O 4.999050 4.166688 2.780570 2.437391 4.809284 15 C 6.678664 6.343764 5.090132 5.157796 7.226521 16 C 7.223124 6.662646 5.334851 5.147537 7.413094 17 C 8.609623 8.032801 6.698163 6.439538 8.751377 18 C 9.426621 8.990359 7.679220 7.534221 9.788695 19 C 9.021168 8.761467 7.515115 7.544791 9.653408 20 C 7.710712 7.526368 6.330876 6.477274 8.460231 21 H 7.620146 7.609962 6.521296 6.816355 8.601336 22 H 9.838420 9.666487 8.454971 8.537992 10.590171 23 H 10.494737 10.034092 8.713573 8.520463 10.808907 24 H 9.157859 8.462456 7.125373 6.731501 9.084693 25 H 6.725627 6.015255 4.680223 4.355948 6.668650 26 O 5.412874 5.365201 4.353349 4.759985 6.344139 27 H 5.773851 5.554863 4.472006 4.709509 6.449062 28 H 5.026617 5.044013 4.070732 4.561839 6.056787 11 12 13 14 15 11 H 0.000000 12 H 2.476993 0.000000 13 H 4.272604 2.448321 0.000000 14 O 6.058393 5.745749 4.004489 0.000000 15 C 7.745159 6.487480 4.095944 2.934056 0.000000 16 C 8.295057 7.357086 5.101494 2.858471 1.397172 17 C 9.678596 8.691815 6.392606 4.141766 2.423189 18 C 10.493933 9.235227 6.834370 5.167726 2.810402 19 C 10.070360 8.562799 6.122483 5.210443 2.427874 20 C 8.750917 7.206233 4.759816 4.260567 1.399096 21 H 8.617610 6.856931 4.450729 4.775466 2.151587 22 H 10.868561 9.209037 6.782857 6.220455 3.404036 23 H 11.561472 10.303917 7.903991 6.155600 3.893947 24 H 10.214823 9.424016 7.215607 4.566765 3.398820 25 H 7.783388 7.148769 5.092798 2.246492 2.154315 26 O 6.415727 4.947255 2.659311 3.214839 2.453800 27 H 6.782385 5.565034 3.428802 3.047052 2.690174 28 H 6.031546 4.494771 2.128512 3.192066 2.122653 16 17 18 19 20 16 C 0.000000 17 C 1.393075 0.000000 18 C 2.417567 1.390756 0.000000 19 C 2.780444 2.401637 1.392158 0.000000 20 C 2.402050 2.771334 2.411501 1.390257 0.000000 21 H 3.386293 3.854190 3.387914 2.140236 1.082900 22 H 3.864031 3.387721 2.152482 1.083643 2.143460 23 H 3.400007 2.151910 1.083547 2.153274 3.395087 24 H 2.143212 1.083668 2.149775 3.387056 3.854959 25 H 1.080620 2.139353 3.389056 3.860923 3.388367 26 O 3.682057 4.801608 5.018965 4.201889 2.853898 27 H 3.731271 4.788850 5.042358 4.330121 3.117439 28 H 3.157823 4.354060 4.756389 4.139268 2.854424 21 22 23 24 25 21 H 0.000000 22 H 2.455689 0.000000 23 H 4.283216 2.485859 0.000000 24 H 4.937834 4.288779 2.482047 0.000000 25 H 4.289601 4.944542 4.282017 2.450736 0.000000 26 O 2.558972 4.832904 6.066473 5.745394 4.035527 27 H 2.964141 4.974726 6.054440 5.676760 4.045131 28 H 2.855581 4.902067 5.816498 5.225106 3.387159 26 27 28 26 O 0.000000 27 H 0.966607 0.000000 28 H 2.024516 2.832545 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491763 0.617149 0.048511 2 6 0 0.539326 -0.513376 0.280179 3 6 0 1.985407 -0.203531 0.033037 4 6 0 2.449617 1.046362 -0.398811 5 6 0 3.805482 1.255157 -0.623600 6 6 0 4.715460 0.221981 -0.422426 7 6 0 4.265847 -1.025165 0.007704 8 6 0 2.914010 -1.233924 0.235081 9 1 0 2.555775 -2.199090 0.567606 10 1 0 4.971164 -1.832329 0.163591 11 1 0 5.771533 0.386731 -0.599857 12 1 0 4.151610 2.226857 -0.953814 13 1 0 1.764238 1.867909 -0.546526 14 8 0 0.204613 -1.583847 0.753048 15 6 0 -1.955032 0.213385 -0.092279 16 6 0 -2.387005 -1.090602 -0.347443 17 6 0 -3.744706 -1.374332 -0.477079 18 6 0 -4.692717 -0.363813 -0.357389 19 6 0 -4.271652 0.939716 -0.109157 20 6 0 -2.917007 1.222628 0.023922 21 1 0 -2.604336 2.240970 0.218573 22 1 0 -4.996733 1.739787 -0.017359 23 1 0 -5.747878 -0.588406 -0.458713 24 1 0 -4.057485 -2.393126 -0.673463 25 1 0 -1.669190 -1.892185 -0.447167 26 8 0 -0.298958 1.571745 1.104973 27 1 0 -0.468071 1.135886 1.950997 28 1 0 -0.207465 1.134003 -0.869534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6371168 0.2553182 0.2314659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 986.6736677792 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.24D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 5.92D-07 NBFU= 502 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999591 0.028228 0.004055 0.002282 Ang= 3.28 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999695 0.024490 0.002272 -0.002160 Ang= 2.83 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14533203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1794 505. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-14 for 2060 2044. Error on total polarization charges = 0.01851 SCF Done: E(RB3LYP) = -691.363421008 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002075148 -0.003519735 0.001578281 2 6 0.001920001 0.006597856 -0.001509710 3 6 -0.000648781 -0.002953830 0.000849893 4 6 -0.001123183 -0.000372246 -0.000076873 5 6 -0.000172249 0.000336948 -0.000171004 6 6 -0.000048127 -0.000108385 0.000095129 7 6 -0.000065010 0.000177863 0.000208423 8 6 -0.000032580 -0.000237704 0.000006787 9 1 -0.000100756 0.000009370 0.000091666 10 1 -0.000032754 0.000032542 0.000013921 11 1 -0.000023624 -0.000041873 -0.000045097 12 1 -0.000081151 0.000035661 -0.000083095 13 1 -0.000231170 -0.000159523 -0.000755140 14 8 0.000862623 0.000217750 0.001836902 15 6 -0.001586820 0.003389247 0.002483451 16 6 0.001089937 -0.002771759 0.000278715 17 6 -0.000034250 -0.000704943 -0.001138528 18 6 -0.000242305 -0.000074627 0.000668877 19 6 0.000369027 0.000217566 0.000072402 20 6 -0.000127254 -0.000507098 -0.001059918 21 1 0.000200089 0.000369879 0.000601207 22 1 -0.000122348 -0.000145320 -0.000058043 23 1 -0.000045163 0.000091188 -0.000006681 24 1 -0.000167316 -0.000007048 -0.000095649 25 1 -0.000460924 0.000339836 -0.001614456 26 8 0.002752741 -0.002044354 0.000385042 27 1 -0.001349612 -0.000489503 -0.000746684 28 1 0.001576108 0.002322243 -0.001809818 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597856 RMS 0.001324644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604166 RMS 0.000987110 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 DE= -4.10D-03 DEPred=-6.09D-03 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.5227D-01 1.1265D+00 Trust test= 6.74D-01 RLast= 3.75D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00325 0.00858 0.01211 0.01251 Eigenvalues --- 0.01573 0.01710 0.02090 0.02146 0.02161 Eigenvalues --- 0.02168 0.02177 0.02180 0.02185 0.02192 Eigenvalues --- 0.02194 0.02197 0.02199 0.02200 0.02202 Eigenvalues --- 0.02210 0.02225 0.02236 0.05096 0.06625 Eigenvalues --- 0.08883 0.15528 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16044 0.18205 0.20880 0.21945 Eigenvalues --- 0.22000 0.22005 0.22009 0.22751 0.23429 Eigenvalues --- 0.23758 0.24941 0.25003 0.26838 0.29961 Eigenvalues --- 0.31289 0.34149 0.34826 0.35564 0.35571 Eigenvalues --- 0.35574 0.35583 0.35585 0.35615 0.35633 Eigenvalues --- 0.35737 0.35815 0.36776 0.40632 0.42050 Eigenvalues --- 0.42440 0.42488 0.43164 0.45946 0.46189 Eigenvalues --- 0.46436 0.46695 0.46999 0.47035 0.47124 Eigenvalues --- 0.47693 0.54311 0.96371 RFO step: Lambda=-2.40066180D-03 EMin= 1.46078201D-03 Quartic linear search produced a step of -0.17074. Iteration 1 RMS(Cart)= 0.20753004 RMS(Int)= 0.01612370 Iteration 2 RMS(Cart)= 0.07153958 RMS(Int)= 0.00089896 Iteration 3 RMS(Cart)= 0.00194429 RMS(Int)= 0.00054583 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00054583 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92444 0.00056 0.00618 -0.00025 0.00594 2.93037 R2 2.88083 0.00086 0.00483 -0.01463 -0.00980 2.87103 R3 2.71525 -0.00179 -0.00151 -0.00670 -0.00820 2.70705 R4 2.06212 0.00025 0.00001 -0.00084 -0.00083 2.06128 R5 2.83348 -0.00238 -0.00245 -0.01111 -0.01356 2.81992 R6 2.30015 0.00033 -0.00023 0.00125 0.00102 2.30117 R7 2.64846 -0.00117 -0.00033 -0.00319 -0.00352 2.64494 R8 2.64888 -0.00005 -0.00002 -0.00027 -0.00029 2.64859 R9 2.62699 -0.00028 -0.00008 -0.00068 -0.00075 2.62624 R10 2.04100 0.00076 0.00032 0.00258 0.00289 2.04389 R11 2.62936 0.00041 0.00012 0.00106 0.00118 2.63054 R12 2.04671 -0.00003 -0.00002 -0.00011 -0.00013 2.04658 R13 2.63380 0.00027 0.00020 0.00096 0.00116 2.63496 R14 2.04747 -0.00004 -0.00002 -0.00015 -0.00017 2.04730 R15 2.62035 -0.00008 -0.00008 -0.00015 -0.00022 2.62013 R16 2.04692 0.00001 -0.00001 0.00002 0.00001 2.04693 R17 2.04444 0.00013 0.00008 0.00051 0.00059 2.04503 R18 2.64027 0.00048 0.00281 -0.00359 -0.00072 2.63956 R19 2.64391 0.00045 -0.00036 -0.00319 -0.00348 2.64042 R20 2.63253 0.00082 0.00033 -0.00026 0.00008 2.63261 R21 2.04208 -0.00169 -0.00262 0.00293 0.00031 2.04239 R22 2.62815 -0.00067 -0.00049 -0.00002 -0.00057 2.62758 R23 2.04784 0.00007 0.00001 -0.00001 -0.00000 2.04784 R24 2.63080 -0.00002 -0.00104 0.00113 0.00002 2.63082 R25 2.04761 0.00002 0.00007 -0.00016 -0.00009 2.04752 R26 2.62720 -0.00018 0.00017 0.00047 0.00062 2.62782 R27 2.04779 0.00004 -0.00001 -0.00001 -0.00002 2.04776 R28 2.04638 0.00001 0.00026 0.00060 0.00086 2.04724 R29 1.82662 0.00026 -0.00010 -0.00066 -0.00076 1.82586 A1 2.04864 0.00360 0.01861 -0.03195 -0.01341 2.03523 A2 1.86071 -0.00201 -0.00682 0.01652 0.00983 1.87054 A3 1.87378 0.00050 -0.00077 0.02004 0.01941 1.89319 A4 1.95267 -0.00002 -0.00195 0.02516 0.02333 1.97601 A5 1.87321 -0.00107 -0.00661 0.00711 0.00085 1.87406 A6 1.84309 -0.00144 -0.00536 -0.03918 -0.04427 1.79882 A7 2.05663 -0.00183 -0.00394 0.00735 0.00009 2.05671 A8 2.11462 0.00317 0.00826 -0.00168 0.00324 2.11786 A9 2.10712 -0.00121 -0.00421 0.00810 0.00057 2.10769 A10 2.15858 -0.00249 -0.00266 -0.01448 -0.01714 2.14144 A11 2.05245 0.00142 0.00175 0.00893 0.01068 2.06314 A12 2.07209 0.00106 0.00092 0.00557 0.00649 2.07857 A13 2.10230 -0.00042 -0.00042 -0.00272 -0.00314 2.09916 A14 2.10636 -0.00002 -0.00026 -0.00082 -0.00108 2.10528 A15 2.07438 0.00044 0.00068 0.00351 0.00418 2.07857 A16 2.09783 -0.00004 -0.00018 -0.00050 -0.00069 2.09714 A17 2.08950 -0.00009 0.00009 -0.00034 -0.00024 2.08925 A18 2.09586 0.00014 0.00009 0.00084 0.00093 2.09679 A19 2.09218 0.00017 0.00036 0.00173 0.00209 2.09428 A20 2.09541 -0.00011 -0.00020 -0.00105 -0.00124 2.09416 A21 2.09559 -0.00006 -0.00017 -0.00068 -0.00085 2.09474 A22 2.09419 -0.00029 -0.00012 -0.00104 -0.00115 2.09303 A23 2.09573 0.00018 0.00003 0.00065 0.00067 2.09640 A24 2.09327 0.00011 0.00009 0.00039 0.00048 2.09375 A25 2.10778 -0.00048 -0.00057 -0.00304 -0.00361 2.10417 A26 2.07229 0.00027 0.00023 0.00150 0.00173 2.07401 A27 2.10311 0.00022 0.00034 0.00156 0.00189 2.10500 A28 2.16617 0.00360 0.00821 -0.04450 -0.03687 2.12930 A29 2.05019 -0.00289 -0.00445 0.03899 0.03372 2.08391 A30 2.06670 -0.00073 -0.00384 0.00463 0.00034 2.06705 A31 2.10413 -0.00002 0.00149 0.00122 0.00283 2.10697 A32 2.09877 0.00027 0.00205 -0.00601 -0.00402 2.09475 A33 2.08028 -0.00025 -0.00357 0.00478 0.00116 2.08144 A34 2.10406 0.00026 0.00032 -0.00464 -0.00432 2.09974 A35 2.08248 0.00005 0.00049 0.00476 0.00525 2.08772 A36 2.09665 -0.00031 -0.00081 -0.00012 -0.00093 2.09572 A37 2.08233 -0.00005 -0.00075 0.00277 0.00193 2.08426 A38 2.10034 0.00005 0.00062 -0.00114 -0.00048 2.09986 A39 2.10051 -0.00000 0.00011 -0.00165 -0.00151 2.09899 A40 2.09707 -0.00002 0.00010 0.00025 0.00032 2.09739 A41 2.09907 -0.00016 -0.00041 -0.00219 -0.00260 2.09647 A42 2.08705 0.00019 0.00031 0.00195 0.00227 2.08931 A43 2.11205 0.00056 0.00263 -0.00430 -0.00156 2.11049 A44 2.08835 -0.00092 -0.00056 0.00421 0.00358 2.09193 A45 2.08278 0.00036 -0.00207 0.00010 -0.00204 2.08074 A46 1.89704 -0.00127 0.00101 0.00045 0.00146 1.89851 D1 2.84301 -0.00186 -0.01069 -0.29686 -0.30764 2.53537 D2 -0.40323 -0.00058 -0.00970 -0.14739 -0.15715 -0.56038 D3 -1.23530 -0.00092 -0.00510 -0.27254 -0.27765 -1.51295 D4 1.80165 0.00036 -0.00411 -0.12307 -0.12717 1.67448 D5 0.73320 -0.00328 -0.01447 -0.30050 -0.31491 0.41829 D6 -2.51303 -0.00200 -0.01348 -0.15103 -0.16442 -2.67746 D7 -0.28095 -0.00250 -0.02129 -0.12746 -0.14881 -0.42976 D8 2.87731 -0.00129 -0.01756 -0.06430 -0.08206 2.79525 D9 -2.43998 -0.00265 -0.02586 -0.14651 -0.17227 -2.61225 D10 0.71829 -0.00144 -0.02213 -0.08335 -0.10552 0.61277 D11 1.82916 -0.00026 -0.01488 -0.11706 -0.13178 1.69738 D12 -1.29576 0.00095 -0.01116 -0.05390 -0.06502 -1.36079 D13 -1.07043 -0.00219 -0.00301 -0.04690 -0.05024 -1.12067 D14 1.19090 0.00092 0.01443 -0.05752 -0.04276 1.14814 D15 -3.05992 -0.00122 0.00280 -0.05917 -0.05637 -3.11629 D16 -0.00433 0.00064 0.00196 0.06233 0.06419 0.05987 D17 -3.13370 0.00059 0.00092 0.06022 0.06106 -3.07264 D18 -3.04175 -0.00091 0.00023 -0.08585 -0.08554 -3.12729 D19 0.11206 -0.00096 -0.00080 -0.08796 -0.08867 0.02339 D20 -3.12722 -0.00020 -0.00132 -0.00765 -0.00895 -3.13617 D21 0.03266 -0.00014 -0.00135 -0.00550 -0.00685 0.02582 D22 0.00203 -0.00015 -0.00027 -0.00550 -0.00577 -0.00374 D23 -3.12127 -0.00009 -0.00030 -0.00335 -0.00367 -3.12494 D24 3.12551 0.00015 0.00102 0.00627 0.00730 3.13281 D25 -0.01067 0.00004 0.00080 0.00236 0.00318 -0.00749 D26 -0.00449 0.00012 0.00005 0.00441 0.00446 -0.00003 D27 -3.14067 0.00002 -0.00016 0.00051 0.00034 -3.14033 D28 0.00104 0.00012 0.00038 0.00432 0.00469 0.00573 D29 -3.13780 0.00006 0.00013 0.00230 0.00243 -3.13537 D30 3.12467 0.00005 0.00040 0.00217 0.00257 3.12724 D31 -0.01416 0.00000 0.00016 0.00015 0.00030 -0.01386 D32 -0.00171 -0.00005 -0.00026 -0.00194 -0.00220 -0.00391 D33 3.13986 -0.00005 -0.00021 -0.00173 -0.00194 3.13792 D34 3.13712 0.00000 -0.00002 0.00009 0.00007 3.13718 D35 -0.00450 0.00001 0.00003 0.00030 0.00033 -0.00417 D36 -0.00074 0.00002 0.00004 0.00083 0.00088 0.00014 D37 3.13961 0.00002 0.00015 0.00099 0.00115 3.14076 D38 3.14088 0.00002 -0.00001 0.00063 0.00061 3.14150 D39 -0.00196 0.00002 0.00010 0.00079 0.00089 -0.00107 D40 0.00388 -0.00006 0.00006 -0.00213 -0.00205 0.00182 D41 3.13996 0.00004 0.00028 0.00184 0.00214 -3.14109 D42 -3.13647 -0.00006 -0.00005 -0.00229 -0.00233 -3.13879 D43 -0.00039 0.00004 0.00017 0.00168 0.00186 0.00148 D44 -3.12898 0.00096 0.00015 0.04366 0.04249 -3.08649 D45 0.01204 0.00084 -0.00356 0.03982 0.03524 0.04728 D46 -0.00420 -0.00028 -0.00362 -0.01976 -0.02334 -0.02754 D47 3.13682 -0.00040 -0.00733 -0.02360 -0.03060 3.10622 D48 3.12701 -0.00066 0.00085 -0.03445 -0.03500 3.09201 D49 -0.01248 -0.00087 -0.00037 -0.04318 -0.04471 -0.05719 D50 0.00111 0.00044 0.00407 0.02551 0.02976 0.03087 D51 -3.13838 0.00022 0.00286 0.01679 0.02005 -3.11833 D52 0.00231 -0.00007 0.00091 0.00165 0.00230 0.00462 D53 -3.14001 0.00005 -0.00078 0.00415 0.00336 -3.13665 D54 -3.13871 0.00006 0.00452 0.00545 0.00951 -3.12921 D55 0.00215 0.00018 0.00282 0.00795 0.01056 0.01271 D56 0.00274 0.00026 0.00151 0.01120 0.01284 0.01558 D57 -3.14145 0.00013 -0.00060 0.00365 0.00317 -3.13828 D58 -3.13812 0.00014 0.00321 0.00867 0.01177 -3.12635 D59 0.00087 0.00001 0.00110 0.00113 0.00211 0.00298 D60 -0.00581 -0.00010 -0.00108 -0.00554 -0.00651 -0.01232 D61 3.13694 -0.00020 -0.00147 -0.01041 -0.01201 3.12494 D62 3.13838 0.00003 0.00102 0.00200 0.00315 3.14153 D63 -0.00205 -0.00007 0.00063 -0.00286 -0.00235 -0.00440 D64 0.00391 -0.00025 -0.00179 -0.01308 -0.01512 -0.01121 D65 -3.13977 -0.00004 -0.00059 -0.00437 -0.00547 3.13794 D66 -3.13884 -0.00016 -0.00140 -0.00825 -0.00965 3.13470 D67 0.00067 0.00006 -0.00019 0.00045 0.00000 0.00067 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.926346 0.001800 NO RMS Displacement 0.269992 0.001200 NO Predicted change in Energy=-2.949107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097654 0.231095 0.091712 2 6 0 -0.035579 0.340589 1.637283 3 6 0 1.287016 0.137422 2.297765 4 6 0 2.467582 -0.074955 1.576546 5 6 0 3.671709 -0.264961 2.243902 6 6 0 3.709708 -0.251958 3.635342 7 6 0 2.538536 -0.043279 4.362705 8 6 0 1.337131 0.150905 3.698378 9 1 0 0.421623 0.314290 4.251800 10 1 0 2.565708 -0.033548 5.445509 11 1 0 4.649341 -0.403770 4.152802 12 1 0 4.580634 -0.422763 1.676582 13 1 0 2.460044 -0.074949 0.494993 14 8 0 -1.038599 0.537363 2.299164 15 6 0 -1.366338 -0.361134 -0.498145 16 6 0 -2.187374 -1.225782 0.229396 17 6 0 -3.309471 -1.805012 -0.358963 18 6 0 -3.625318 -1.533250 -1.685520 19 6 0 -2.799947 -0.691862 -2.426443 20 6 0 -1.678242 -0.117832 -1.838233 21 1 0 -1.044763 0.531835 -2.430091 22 1 0 -3.026835 -0.484653 -3.465596 23 1 0 -4.499723 -1.981267 -2.142323 24 1 0 -3.936669 -2.469664 0.223443 25 1 0 -1.951239 -1.457827 1.258227 26 8 0 0.221027 1.523745 -0.437042 27 1 0 -0.463585 2.148679 -0.164434 28 1 0 0.736777 -0.385547 -0.244865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550688 0.000000 3 C 2.606292 1.492237 0.000000 4 C 2.979738 2.538146 1.399642 0.000000 5 C 4.368763 3.805084 2.419003 1.389744 0.000000 6 C 5.223663 4.286085 2.794667 2.410985 1.392020 7 C 5.026546 3.768468 2.421349 2.787243 2.412996 8 C 3.882406 2.483631 1.401574 2.414768 2.781852 9 H 4.193197 2.654322 2.144397 3.390346 3.863967 10 H 5.985539 4.627014 3.401849 3.870429 3.395156 11 H 6.279289 5.369393 3.878051 3.391944 2.149170 12 H 4.982542 4.679068 3.398175 2.143820 1.083004 13 H 2.607320 2.775902 2.161268 1.081579 2.136099 14 O 2.419095 1.217725 2.359754 3.631861 4.778471 15 C 1.519285 2.612162 3.886639 4.368660 5.736723 16 C 2.551152 3.010961 4.267067 4.980746 6.269790 17 C 3.829440 4.393970 5.653224 6.333533 7.608124 18 C 4.326185 5.238179 6.541309 7.063365 8.384242 19 C 3.807275 5.022107 6.301518 6.644649 7.992291 20 C 2.518868 3.871395 5.095526 5.371258 6.731081 21 H 2.710526 4.195063 5.286339 5.362640 6.687765 22 H 4.663351 5.972271 7.225831 7.468579 8.804382 23 H 5.409591 6.293252 7.595365 8.124491 9.431701 24 H 4.695688 5.011483 6.195691 6.969932 8.174985 25 H 2.765681 2.654758 3.756562 4.641082 5.831984 26 O 1.432509 2.401776 3.246135 3.414292 4.721667 27 H 1.968920 2.588159 3.629350 4.070295 5.359702 28 H 1.090783 2.160160 2.653532 2.531737 3.849978 6 7 8 9 10 6 C 0.000000 7 C 1.394362 0.000000 8 C 2.407362 1.386511 0.000000 9 H 3.392957 2.149762 1.082185 0.000000 10 H 2.152474 1.083189 2.143803 2.478514 0.000000 11 H 1.083385 2.151630 3.388938 4.289406 2.479856 12 H 2.150449 3.395502 3.864850 4.946955 4.291414 13 H 3.384492 3.868638 3.402001 4.291883 4.951816 14 O 4.995479 4.170281 2.784105 2.448427 4.818345 15 C 6.547051 6.243152 5.018140 5.120057 7.134096 16 C 6.879271 6.388801 5.133345 5.035714 7.156888 17 C 8.224070 7.719912 6.471363 6.298542 8.446757 18 C 9.151824 8.763227 7.513230 7.419091 9.561877 19 C 8.905861 8.660982 7.439026 7.482633 9.549412 20 C 7.681667 7.499227 6.310210 6.456366 8.430368 21 H 7.746535 7.701485 6.586095 6.844361 8.682179 22 H 9.790735 9.615117 8.412530 8.490488 10.530329 23 H 10.186593 9.777949 8.528118 8.388923 10.549366 24 H 8.661775 8.059101 6.837800 6.555361 8.688241 25 H 6.257085 5.638867 4.399515 4.210980 6.321765 26 O 5.648745 5.555536 4.498007 4.846468 6.521280 27 H 6.133329 5.857679 4.706909 4.863301 6.738708 28 H 4.890007 4.959152 4.024596 4.561698 5.987425 11 12 13 14 15 11 H 0.000000 12 H 2.477246 0.000000 13 H 4.275595 2.452352 0.000000 14 O 6.055936 5.734564 3.983774 0.000000 15 C 7.604047 6.332434 3.963512 2.956289 0.000000 16 C 7.925244 6.967433 4.795148 2.951661 1.396794 17 C 9.255387 8.264854 6.083556 4.208232 2.424855 18 C 10.189785 8.937257 6.626681 5.182303 2.808328 19 C 9.942905 8.448681 6.048378 5.190829 2.425479 20 C 8.718518 7.184736 4.750915 4.237508 1.397253 21 H 8.754008 7.030015 4.605212 4.729262 2.152491 22 H 10.815277 9.182560 6.779378 6.183047 3.402686 23 H 11.217061 9.973257 7.682957 6.168443 3.891819 24 H 9.665782 8.879519 6.835666 4.663650 3.401939 25 H 7.284042 6.626594 4.685541 2.428425 2.151671 26 O 6.662728 5.221348 2.904773 3.169610 2.465001 27 H 7.162090 5.953637 3.731886 2.999383 2.688027 28 H 5.886252 4.297509 1.900923 3.236635 2.118453 16 17 18 19 20 16 C 0.000000 17 C 1.393117 0.000000 18 C 2.414358 1.390456 0.000000 19 C 2.777373 2.402747 1.392170 0.000000 20 C 2.400387 2.774117 2.412019 1.390585 0.000000 21 H 3.386392 3.857373 3.387953 2.139654 1.083355 22 H 3.860950 3.387389 2.150909 1.083630 2.145128 23 H 3.397465 2.151311 1.083500 2.152331 3.394940 24 H 2.146465 1.083668 2.148942 3.387420 3.857735 25 H 1.080785 2.140241 3.387310 3.857953 3.384993 26 O 3.715431 4.852951 5.069348 4.241806 2.874949 27 H 3.809664 4.875303 5.085948 4.317865 3.068235 28 H 3.079217 4.289525 4.735037 4.166717 2.905651 21 22 23 24 25 21 H 0.000000 22 H 2.456447 0.000000 23 H 4.281967 2.481996 0.000000 24 H 4.940988 4.286850 2.480405 0.000000 25 H 4.287673 4.941506 4.281646 2.456933 0.000000 26 O 2.560928 4.873850 6.121975 5.802584 4.059858 27 H 2.843441 4.939875 6.104008 5.791533 4.152586 28 H 2.964909 4.954564 5.793755 5.138478 3.261058 26 27 28 26 O 0.000000 27 H 0.966205 0.000000 28 H 1.987040 2.805288 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500793 0.733916 0.237830 2 6 0 0.550010 -0.336745 0.630426 3 6 0 1.950373 -0.147549 0.150885 4 6 0 2.356714 0.981396 -0.569788 5 6 0 3.673330 1.102913 -0.997740 6 6 0 4.595226 0.098209 -0.717746 7 6 0 4.199485 -1.031275 -0.002274 8 6 0 2.887388 -1.151994 0.429282 9 1 0 2.568355 -2.023589 0.985757 10 1 0 4.915030 -1.814626 0.216026 11 1 0 5.620083 0.194217 -1.055640 12 1 0 3.979158 1.983067 -1.549733 13 1 0 1.658051 1.778460 -0.785126 14 8 0 0.238272 -1.326453 1.267726 15 6 0 -1.913229 0.238092 -0.021807 16 6 0 -2.176001 -1.077106 -0.411982 17 6 0 -3.474788 -1.486110 -0.706335 18 6 0 -4.530520 -0.585311 -0.620554 19 6 0 -4.275907 0.733932 -0.255991 20 6 0 -2.978154 1.140961 0.033648 21 1 0 -2.797116 2.172071 0.312388 22 1 0 -5.088054 1.449199 -0.200634 23 1 0 -5.541120 -0.904077 -0.846490 24 1 0 -3.658971 -2.512017 -1.002862 25 1 0 -1.366526 -1.788369 -0.495369 26 8 0 -0.438516 1.769769 1.225357 27 1 0 -0.705523 1.402739 2.078321 28 1 0 -0.160214 1.236423 -0.668426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4471818 0.2611426 0.2436647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 988.0042828855 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.27D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998833 0.047318 0.002327 -0.009346 Ang= 5.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 713. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2176 327. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 334. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2188 2148. Error on total polarization charges = 0.01843 SCF Done: E(RB3LYP) = -691.364481035 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002736061 0.001432091 -0.001672043 2 6 0.000172497 -0.013621627 -0.000395407 3 6 -0.000206296 0.002727655 -0.000752565 4 6 0.001061778 0.001266656 0.000707486 5 6 0.000577709 -0.000320093 0.000195637 6 6 0.000128441 -0.000030475 -0.000553055 7 6 -0.000540464 -0.000192739 -0.000202415 8 6 0.000546893 0.000437569 0.000541602 9 1 0.000095731 0.000009988 -0.000120391 10 1 0.000040515 -0.000040733 -0.000046178 11 1 0.000023417 0.000024312 -0.000033711 12 1 0.000047762 -0.000033909 0.000100638 13 1 0.001420347 0.000038143 0.001001640 14 8 -0.000830755 0.006768184 -0.002555093 15 6 -0.001657082 -0.001377163 0.003269636 16 6 -0.000086997 -0.001464825 -0.000415525 17 6 0.000593322 -0.000049764 0.000060328 18 6 0.000065676 -0.000356795 -0.000525026 19 6 -0.000396481 -0.000485246 0.000534330 20 6 0.000176219 0.002805937 -0.001107713 21 1 0.000354968 0.000282804 0.001101397 22 1 0.000115308 0.000085473 0.000015951 23 1 -0.000117227 0.000093910 0.000068182 24 1 0.000067341 0.000083377 0.000124651 25 1 -0.001049596 0.000210133 0.000087336 26 8 0.000164493 0.002292582 -0.000028980 27 1 -0.001279318 0.000351603 -0.000257062 28 1 -0.002224264 -0.000937048 0.000856349 ------------------------------------------------------------------- Cartesian Forces: Max 0.013621627 RMS 0.001927079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007555209 RMS 0.001452854 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -1.06D-03 DEPred=-2.95D-03 R= 3.59D-01 Trust test= 3.59D-01 RLast= 6.91D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00298 0.00885 0.00904 0.01470 Eigenvalues --- 0.01709 0.02063 0.02089 0.02147 0.02161 Eigenvalues --- 0.02166 0.02180 0.02180 0.02191 0.02192 Eigenvalues --- 0.02194 0.02199 0.02200 0.02201 0.02202 Eigenvalues --- 0.02210 0.02226 0.03078 0.04893 0.06722 Eigenvalues --- 0.08955 0.15060 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16024 0.16157 0.17830 0.19535 0.21958 Eigenvalues --- 0.21999 0.22005 0.22008 0.23131 0.23300 Eigenvalues --- 0.23790 0.24913 0.25864 0.27271 0.29492 Eigenvalues --- 0.30999 0.34089 0.34975 0.35567 0.35571 Eigenvalues --- 0.35573 0.35583 0.35585 0.35615 0.35633 Eigenvalues --- 0.35715 0.35756 0.36307 0.40743 0.42234 Eigenvalues --- 0.42421 0.42523 0.42758 0.45986 0.46201 Eigenvalues --- 0.46330 0.46696 0.47004 0.47059 0.47123 Eigenvalues --- 0.47693 0.54325 0.96350 RFO step: Lambda=-2.22502285D-03 EMin= 2.58551199D-03 Quartic linear search produced a step of -0.30279. Iteration 1 RMS(Cart)= 0.10510076 RMS(Int)= 0.00337591 Iteration 2 RMS(Cart)= 0.00609796 RMS(Int)= 0.00025082 Iteration 3 RMS(Cart)= 0.00001602 RMS(Int)= 0.00025067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93037 -0.00221 -0.00180 -0.00403 -0.00582 2.92455 R2 2.87103 0.00044 0.00297 -0.00694 -0.00398 2.86705 R3 2.70705 0.00224 0.00248 -0.00291 -0.00042 2.70663 R4 2.06128 -0.00143 0.00025 -0.00276 -0.00251 2.05877 R5 2.81992 0.00267 0.00410 -0.00286 0.00124 2.82116 R6 2.30117 0.00039 -0.00031 0.00076 0.00046 2.30162 R7 2.64494 0.00204 0.00107 0.00069 0.00176 2.64670 R8 2.64859 0.00054 0.00009 0.00054 0.00063 2.64922 R9 2.62624 0.00039 0.00023 0.00001 0.00024 2.62648 R10 2.04389 -0.00101 -0.00088 0.00008 -0.00080 2.04309 R11 2.63054 -0.00094 -0.00036 -0.00056 -0.00092 2.62961 R12 2.04658 -0.00001 0.00004 -0.00009 -0.00005 2.04653 R13 2.63496 -0.00017 -0.00035 0.00032 -0.00003 2.63493 R14 2.04730 0.00000 0.00005 -0.00011 -0.00006 2.04724 R15 2.62013 -0.00033 0.00007 -0.00056 -0.00049 2.61964 R16 2.04693 -0.00004 -0.00000 -0.00007 -0.00007 2.04686 R17 2.04503 -0.00014 -0.00018 0.00008 -0.00009 2.04494 R18 2.63956 0.00089 0.00022 -0.00041 -0.00021 2.63934 R19 2.64042 -0.00008 0.00105 -0.00200 -0.00096 2.63946 R20 2.63261 -0.00033 -0.00002 -0.00074 -0.00077 2.63184 R21 2.04239 -0.00019 -0.00009 0.00132 0.00123 2.04361 R22 2.62758 0.00037 0.00017 0.00031 0.00051 2.62809 R23 2.04784 -0.00002 0.00000 -0.00005 -0.00005 2.04779 R24 2.63082 0.00003 -0.00001 0.00033 0.00035 2.63117 R25 2.04752 0.00003 0.00003 -0.00004 -0.00002 2.04750 R26 2.62782 0.00021 -0.00019 0.00080 0.00061 2.62843 R27 2.04776 -0.00002 0.00001 -0.00005 -0.00005 2.04772 R28 2.04724 -0.00022 -0.00026 -0.00029 -0.00055 2.04669 R29 1.82586 0.00106 0.00023 0.00092 0.00115 1.82701 A1 2.03523 -0.00060 0.00406 -0.02577 -0.02174 2.01349 A2 1.87054 -0.00065 -0.00298 -0.00552 -0.00864 1.86190 A3 1.89319 0.00101 -0.00588 0.02425 0.01844 1.91163 A4 1.97601 -0.00055 -0.00706 0.01083 0.00348 1.97949 A5 1.87406 -0.00029 -0.00026 0.00590 0.00567 1.87973 A6 1.79882 0.00143 0.01340 -0.00624 0.00713 1.80595 A7 2.05671 0.00756 -0.00003 0.01893 0.01744 2.07415 A8 2.11786 -0.00695 -0.00098 -0.01836 -0.02076 2.09710 A9 2.10769 -0.00042 -0.00017 0.00285 0.00116 2.10885 A10 2.14144 0.00502 0.00519 0.00190 0.00706 2.14850 A11 2.06314 -0.00309 -0.00323 -0.00113 -0.00440 2.05874 A12 2.07857 -0.00193 -0.00196 -0.00065 -0.00264 2.07593 A13 2.09916 0.00072 0.00095 0.00046 0.00141 2.10058 A14 2.10528 0.00106 0.00033 0.00388 0.00421 2.10949 A15 2.07857 -0.00178 -0.00127 -0.00437 -0.00564 2.07293 A16 2.09714 0.00007 0.00021 -0.00039 -0.00018 2.09696 A17 2.08925 0.00008 0.00007 0.00028 0.00035 2.08961 A18 2.09679 -0.00015 -0.00028 0.00011 -0.00017 2.09662 A19 2.09428 -0.00014 -0.00063 0.00041 -0.00023 2.09405 A20 2.09416 0.00003 0.00038 -0.00049 -0.00011 2.09406 A21 2.09474 0.00011 0.00026 0.00007 0.00033 2.09507 A22 2.09303 0.00037 0.00035 -0.00009 0.00025 2.09329 A23 2.09640 -0.00023 -0.00020 -0.00006 -0.00027 2.09613 A24 2.09375 -0.00014 -0.00015 0.00016 0.00001 2.09377 A25 2.10417 0.00091 0.00109 0.00025 0.00135 2.10552 A26 2.07401 -0.00051 -0.00052 -0.00036 -0.00088 2.07313 A27 2.10500 -0.00040 -0.00057 0.00010 -0.00047 2.10453 A28 2.12930 0.00416 0.01116 -0.01924 -0.00789 2.12141 A29 2.08391 -0.00460 -0.01021 0.01449 0.00453 2.08844 A30 2.06705 0.00045 -0.00010 0.00289 0.00291 2.06996 A31 2.10697 -0.00053 -0.00086 0.00026 -0.00064 2.10633 A32 2.09475 0.00101 0.00122 0.00024 0.00148 2.09623 A33 2.08144 -0.00047 -0.00035 -0.00049 -0.00082 2.08062 A34 2.09974 0.00030 0.00131 -0.00219 -0.00088 2.09886 A35 2.08772 -0.00030 -0.00159 0.00211 0.00052 2.08824 A36 2.09572 0.00000 0.00028 0.00007 0.00035 2.09607 A37 2.08426 -0.00003 -0.00059 0.00132 0.00075 2.08502 A38 2.09986 -0.00002 0.00015 -0.00070 -0.00057 2.09930 A39 2.09899 0.00006 0.00046 -0.00058 -0.00014 2.09886 A40 2.09739 0.00011 -0.00010 0.00070 0.00061 2.09800 A41 2.09647 0.00009 0.00079 -0.00114 -0.00036 2.09611 A42 2.08931 -0.00020 -0.00069 0.00044 -0.00025 2.08906 A43 2.11049 -0.00028 0.00047 -0.00297 -0.00253 2.10796 A44 2.09193 -0.00101 -0.00108 -0.00108 -0.00214 2.08979 A45 2.08074 0.00129 0.00062 0.00404 0.00468 2.08542 A46 1.89851 -0.00041 -0.00044 -0.00082 -0.00126 1.89724 D1 2.53537 0.00277 0.09315 -0.09035 0.00232 2.53769 D2 -0.56038 -0.00187 0.04758 -0.17504 -0.12724 -0.68761 D3 -1.51295 0.00098 0.08407 -0.10062 -0.01678 -1.52974 D4 1.67448 -0.00366 0.03851 -0.18531 -0.14634 1.52814 D5 0.41829 0.00277 0.09535 -0.09933 -0.00431 0.41398 D6 -2.67746 -0.00187 0.04979 -0.18402 -0.13386 -2.81132 D7 -0.42976 -0.00180 0.04506 -0.17279 -0.12771 -0.55748 D8 2.79525 -0.00194 0.02485 -0.14656 -0.12169 2.67356 D9 -2.61225 0.00015 0.05216 -0.15228 -0.10012 -2.71238 D10 0.61277 0.00001 0.03195 -0.12605 -0.09410 0.51867 D11 1.69738 -0.00111 0.03990 -0.15395 -0.11407 1.58331 D12 -1.36079 -0.00125 0.01969 -0.12772 -0.10804 -1.46883 D13 -1.12067 0.00062 0.01521 -0.02051 -0.00521 -1.12588 D14 1.14814 -0.00113 0.01295 -0.05102 -0.03819 1.10995 D15 -3.11629 -0.00089 0.01707 -0.04268 -0.02557 3.14133 D16 0.05987 -0.00128 -0.01944 0.00154 -0.01835 0.04151 D17 -3.07264 -0.00165 -0.01849 -0.01424 -0.03321 -3.10585 D18 -3.12729 0.00315 0.02590 0.08512 0.11151 -3.01578 D19 0.02339 0.00278 0.02685 0.06934 0.09664 0.12003 D20 -3.13617 0.00004 0.00271 -0.01105 -0.00838 3.13863 D21 0.02582 -0.00001 0.00207 -0.00935 -0.00731 0.01851 D22 -0.00374 0.00041 0.00175 0.00487 0.00661 0.00287 D23 -3.12494 0.00036 0.00111 0.00656 0.00768 -3.11725 D24 3.13281 -0.00004 -0.00221 0.00832 0.00605 3.13886 D25 -0.00749 0.00016 -0.00096 0.00931 0.00829 0.00081 D26 -0.00003 -0.00043 -0.00135 -0.00689 -0.00823 -0.00826 D27 -3.14033 -0.00024 -0.00010 -0.00591 -0.00599 3.13687 D28 0.00573 -0.00016 -0.00142 0.00061 -0.00082 0.00491 D29 -3.13537 -0.00013 -0.00073 -0.00028 -0.00101 -3.13638 D30 3.12724 -0.00008 -0.00078 -0.00097 -0.00176 3.12548 D31 -0.01386 -0.00004 -0.00009 -0.00185 -0.00195 -0.01581 D32 -0.00391 -0.00006 0.00067 -0.00417 -0.00349 -0.00741 D33 3.13792 0.00002 0.00059 -0.00147 -0.00088 3.13704 D34 3.13718 -0.00010 -0.00002 -0.00328 -0.00330 3.13388 D35 -0.00417 -0.00001 -0.00010 -0.00058 -0.00069 -0.00486 D36 0.00014 0.00005 -0.00027 0.00216 0.00190 0.00204 D37 3.14076 0.00008 -0.00035 0.00345 0.00310 -3.13933 D38 3.14150 -0.00004 -0.00019 -0.00053 -0.00071 3.14078 D39 -0.00107 -0.00000 -0.00027 0.00075 0.00048 -0.00059 D40 0.00182 0.00020 0.00062 0.00340 0.00402 0.00584 D41 -3.14109 0.00001 -0.00065 0.00240 0.00174 -3.13935 D42 -3.13879 0.00016 0.00070 0.00212 0.00282 -3.13597 D43 0.00148 -0.00003 -0.00056 0.00112 0.00055 0.00202 D44 -3.08649 0.00051 -0.01287 0.02777 0.01527 -3.07122 D45 0.04728 0.00058 -0.01067 0.02862 0.01824 0.06552 D46 -0.02754 0.00041 0.00707 0.00234 0.00939 -0.01816 D47 3.10622 0.00048 0.00926 0.00319 0.01236 3.11858 D48 3.09201 -0.00008 0.01060 -0.02530 -0.01433 3.07768 D49 -0.05719 -0.00005 0.01354 -0.02635 -0.01251 -0.06970 D50 0.03087 -0.00041 -0.00901 0.00108 -0.00797 0.02290 D51 -3.11833 -0.00037 -0.00607 0.00002 -0.00615 -3.12448 D52 0.00462 -0.00013 -0.00070 -0.00361 -0.00423 0.00038 D53 -3.13665 -0.00003 -0.00102 0.00083 -0.00018 -3.13683 D54 -3.12921 -0.00020 -0.00288 -0.00445 -0.00719 -3.13640 D55 0.01271 -0.00011 -0.00320 -0.00001 -0.00314 0.00958 D56 0.01558 -0.00018 -0.00389 0.00130 -0.00262 0.01296 D57 -3.13828 0.00010 -0.00096 0.00501 0.00401 -3.13426 D58 -3.12635 -0.00027 -0.00356 -0.00316 -0.00669 -3.13304 D59 0.00298 0.00001 -0.00064 0.00055 -0.00006 0.00293 D60 -0.01232 0.00018 0.00197 0.00213 0.00407 -0.00825 D61 3.12494 0.00022 0.00364 -0.00011 0.00356 3.12850 D62 3.14153 -0.00010 -0.00095 -0.00158 -0.00256 3.13897 D63 -0.00440 -0.00006 0.00071 -0.00382 -0.00307 -0.00747 D64 -0.01121 0.00012 0.00458 -0.00332 0.00132 -0.00989 D65 3.13794 0.00010 0.00166 -0.00226 -0.00046 3.13748 D66 3.13470 0.00009 0.00292 -0.00109 0.00183 3.13653 D67 0.00067 0.00006 -0.00000 -0.00002 0.00004 0.00071 Item Value Threshold Converged? Maximum Force 0.007555 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.320154 0.001800 NO RMS Displacement 0.103906 0.001200 NO Predicted change in Energy=-1.676053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066305 0.210208 0.041811 2 6 0 -0.009912 0.337606 1.583133 3 6 0 1.295084 0.124197 2.276080 4 6 0 2.489223 -0.140127 1.593609 5 6 0 3.673609 -0.326307 2.296682 6 6 0 3.679616 -0.256941 3.686470 7 6 0 2.497128 0.008625 4.375957 8 6 0 1.316268 0.200834 3.675730 9 1 0 0.392989 0.409580 4.200133 10 1 0 2.499995 0.065126 5.457629 11 1 0 4.603546 -0.406679 4.231988 12 1 0 4.592016 -0.525338 1.758393 13 1 0 2.512843 -0.183775 0.513593 14 8 0 -0.995663 0.692621 2.204183 15 6 0 -1.353910 -0.366666 -0.515975 16 6 0 -2.096941 -1.314265 0.191609 17 6 0 -3.230937 -1.893663 -0.372304 18 6 0 -3.638514 -1.534349 -1.652494 19 6 0 -2.894925 -0.602373 -2.371622 20 6 0 -1.759468 -0.028813 -1.809137 21 1 0 -1.187566 0.692025 -2.380406 22 1 0 -3.196254 -0.323999 -3.374573 23 1 0 -4.524520 -1.979824 -2.088956 24 1 0 -3.797505 -2.623883 0.193432 25 1 0 -1.792510 -1.609666 1.186375 26 8 0 0.256389 1.500601 -0.489406 27 1 0 -0.432776 2.125463 -0.226107 28 1 0 0.754497 -0.418312 -0.301931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547606 0.000000 3 C 2.617772 1.492894 0.000000 4 C 3.010238 2.544409 1.400572 0.000000 5 C 4.399914 3.810283 2.420901 1.389872 0.000000 6 C 5.247255 4.288371 2.796509 2.410549 1.391531 7 C 5.039509 3.767406 2.422345 2.786333 2.412400 8 C 3.888053 2.481213 1.401907 2.413981 2.781494 9 H 4.188358 2.648811 2.144108 3.389740 3.863563 10 H 5.994833 4.624456 3.402581 3.869482 3.394433 11 H 6.304414 5.371628 3.879862 3.391527 2.148640 12 H 5.018728 4.685417 3.399950 2.144127 1.082977 13 H 2.651378 2.789275 2.164289 1.081156 2.132393 14 O 2.402557 1.217966 2.361312 3.634652 4.780049 15 C 1.517180 2.590093 3.879907 4.389913 5.760956 16 C 2.543607 3.003449 4.233204 4.937317 6.221465 17 C 3.822651 4.379189 5.618768 6.297613 7.566561 18 C 4.321438 5.209631 6.521108 7.073203 8.397767 19 C 3.806053 4.984671 6.299620 6.702670 8.063182 20 C 2.519909 3.834411 5.103204 5.444488 6.816492 21 H 2.712289 4.149955 5.307433 5.477596 6.822256 22 H 4.664079 5.930374 7.232071 7.552568 8.908318 23 H 5.404821 6.263897 7.572861 8.132549 9.443370 24 H 4.687954 5.004752 6.150107 6.903078 8.094446 25 H 2.757127 2.669633 3.704992 4.545175 5.723482 26 O 1.432285 2.391421 3.259032 3.466481 4.772554 27 H 1.968320 2.578487 3.640261 4.120964 5.407220 28 H 1.089455 2.170070 2.689366 2.584518 3.909280 6 7 8 9 10 6 C 0.000000 7 C 1.394344 0.000000 8 C 2.407299 1.386252 0.000000 9 H 3.392641 2.149205 1.082135 0.000000 10 H 2.152264 1.083150 2.143547 2.477785 0.000000 11 H 1.083355 2.151790 3.388908 4.289065 2.479864 12 H 2.149881 3.394895 3.864458 4.946513 4.290635 13 H 3.381399 3.867186 3.402768 4.293767 4.950315 14 O 4.995706 4.169418 2.784300 2.447914 4.816460 15 C 6.558122 6.237174 5.002229 5.088800 7.122006 16 C 6.833783 6.353288 5.107309 5.023908 7.124991 17 C 8.179746 7.679545 6.438211 6.272555 8.406459 18 C 9.148296 8.738941 7.480019 7.367844 9.528560 19 C 8.946753 8.658948 7.412810 7.417708 9.531416 20 C 7.735462 7.508355 6.292587 6.398171 8.423641 21 H 7.835623 7.726090 6.571700 6.773583 8.684809 22 H 9.855983 9.622679 8.387196 8.414093 10.516960 23 H 10.179966 9.749491 8.491270 8.333294 10.510783 24 H 8.585514 8.002876 6.801183 6.543378 8.637189 25 H 6.166401 5.585096 4.374848 4.235150 6.282844 26 O 5.678501 5.560456 4.490111 4.816717 6.516256 27 H 6.155962 5.851866 4.689102 4.818479 6.719449 28 H 4.948707 5.010158 4.064568 4.591805 6.037633 11 12 13 14 15 11 H 0.000000 12 H 2.476466 0.000000 13 H 4.271672 2.447275 0.000000 14 O 6.055708 5.736228 3.991965 0.000000 15 C 7.618138 6.368042 4.005651 2.941035 0.000000 16 C 7.876858 6.915154 4.757288 3.048091 1.396680 17 C 9.208135 8.222577 6.058014 4.280607 2.423962 18 C 10.189716 8.966263 6.659968 5.178611 2.806167 19 C 9.993649 8.550863 6.143586 5.120761 2.423574 20 C 8.782136 7.301723 4.865360 4.148566 1.396743 21 H 8.858210 7.212157 4.778628 4.588604 2.150489 22 H 10.895112 9.329792 6.908783 6.082650 3.401122 23 H 11.213862 10.001442 7.715149 6.166509 3.889642 24 H 9.581418 8.788462 6.773265 4.784625 3.401389 25 H 7.185573 6.501165 4.584961 2.640345 2.153001 26 O 6.695301 5.287220 2.989099 3.078293 2.465858 27 H 7.186855 6.017767 3.815286 2.876836 2.672680 28 H 5.947414 4.356942 1.952401 3.252359 2.119873 16 17 18 19 20 16 C 0.000000 17 C 1.392712 0.000000 18 C 2.413629 1.390724 0.000000 19 C 2.777359 2.403664 1.392353 0.000000 20 C 2.401928 2.776216 2.412880 1.390908 0.000000 21 H 3.386359 3.859225 3.390242 2.142573 1.083064 22 H 3.860929 3.388018 2.150836 1.083606 2.145245 23 H 3.396629 2.151203 1.083491 2.152405 3.395623 24 H 2.146397 1.083641 2.149374 3.388311 3.859827 25 H 1.081434 2.139908 3.387120 3.858665 3.387223 26 O 3.731677 4.867873 5.072866 4.230369 2.853853 27 H 3.843912 4.899434 5.070065 4.255174 2.984460 28 H 3.029358 4.250329 4.729493 4.199498 2.956923 21 22 23 24 25 21 H 0.000000 22 H 2.460791 0.000000 23 H 4.284738 2.481705 0.000000 24 H 4.942840 4.287380 2.480455 0.000000 25 H 4.287851 4.942234 4.281201 2.456537 0.000000 26 O 2.512904 4.855316 6.126093 5.823375 4.084115 27 H 2.695452 4.852784 6.088182 5.835555 4.218432 28 H 3.053607 5.005842 5.787901 5.082386 3.181450 26 27 28 26 O 0.000000 27 H 0.966813 0.000000 28 H 1.991353 2.808230 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512676 0.779501 0.153966 2 6 0 0.534655 -0.258952 0.622792 3 6 0 1.941961 -0.130079 0.141528 4 6 0 2.376395 0.917654 -0.680132 5 6 0 3.702144 0.983709 -1.092162 6 6 0 4.607061 0.004061 -0.694957 7 6 0 4.186105 -1.041842 0.125456 8 6 0 2.865578 -1.105565 0.542402 9 1 0 2.528117 -1.911485 1.180861 10 1 0 4.889335 -1.804276 0.437509 11 1 0 5.638836 0.055897 -1.021165 12 1 0 4.028176 1.801004 -1.723488 13 1 0 1.695835 1.698737 -0.989402 14 8 0 0.229550 -1.110047 1.438874 15 6 0 -1.915353 0.239773 -0.053462 16 6 0 -2.138170 -1.071284 -0.480308 17 6 0 -3.428755 -1.522826 -0.745164 18 6 0 -4.515753 -0.669774 -0.587523 19 6 0 -4.301806 0.643621 -0.177809 20 6 0 -3.011735 1.094630 0.080907 21 1 0 -2.858368 2.119654 0.395282 22 1 0 -5.140160 1.320584 -0.063418 23 1 0 -5.520581 -1.022635 -0.786927 24 1 0 -3.582766 -2.544705 -1.071234 25 1 0 -1.304773 -1.747518 -0.613176 26 8 0 -0.453653 1.870019 1.080641 27 1 0 -0.731228 1.552860 1.950750 28 1 0 -0.187484 1.226334 -0.784918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4514755 0.2600058 0.2448124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 988.1177342754 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.05D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.80D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999412 0.034248 0.001309 -0.000871 Ang= 3.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14625792. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 5.26D-15 for 1022 238. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1967 1917. Error on total polarization charges = 0.01833 SCF Done: E(RB3LYP) = -691.366319461 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001665366 -0.000430886 -0.001191722 2 6 0.003166440 0.001349069 -0.000368127 3 6 -0.000717772 -0.000507592 -0.000400362 4 6 0.000033579 0.000359668 0.000216889 5 6 0.000307563 -0.000041655 0.000264129 6 6 0.000183585 0.000072458 -0.000247327 7 6 -0.000328227 0.000012515 -0.000127289 8 6 0.000234176 -0.000237652 0.000507213 9 1 0.000054398 -0.000074960 -0.000066599 10 1 0.000015587 -0.000040176 -0.000009661 11 1 0.000008540 -0.000032923 0.000019879 12 1 -0.000001605 0.000054439 0.000016097 13 1 0.000343484 -0.000265847 0.000318318 14 8 -0.001932207 0.000429247 -0.001582465 15 6 -0.001150323 -0.001503452 0.000628318 16 6 -0.000186301 -0.000658468 -0.000836333 17 6 0.000655237 0.000209899 0.000662195 18 6 0.000155251 0.000189311 -0.000918463 19 6 -0.000764640 -0.000761964 0.000440395 20 6 -0.000157739 0.002001001 -0.000140264 21 1 0.000293226 -0.000051778 0.000710925 22 1 -0.000003558 0.000124234 0.000026523 23 1 0.000015382 -0.000038177 0.000020702 24 1 0.000083355 0.000060939 0.000087513 25 1 -0.000427903 -0.000036081 0.000711145 26 8 0.000110163 0.000891779 0.000596581 27 1 -0.000819415 -0.000022651 0.000103457 28 1 -0.000835643 -0.001050297 0.000558336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166440 RMS 0.000712236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004600695 RMS 0.000689360 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.84D-03 DEPred=-1.68D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 4.2426D-01 1.1996D+00 Trust test= 1.10D+00 RLast= 4.00D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00288 0.00875 0.00886 0.01475 Eigenvalues --- 0.01708 0.02047 0.02072 0.02147 0.02164 Eigenvalues --- 0.02166 0.02180 0.02180 0.02191 0.02193 Eigenvalues --- 0.02195 0.02198 0.02199 0.02200 0.02202 Eigenvalues --- 0.02210 0.02225 0.03727 0.05091 0.06641 Eigenvalues --- 0.08810 0.14820 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16094 0.17928 0.19280 0.21915 Eigenvalues --- 0.21999 0.22005 0.22009 0.22815 0.23320 Eigenvalues --- 0.23713 0.24412 0.25419 0.26682 0.27460 Eigenvalues --- 0.30850 0.33831 0.34884 0.35565 0.35571 Eigenvalues --- 0.35573 0.35583 0.35585 0.35615 0.35633 Eigenvalues --- 0.35728 0.35773 0.36109 0.40701 0.42086 Eigenvalues --- 0.42431 0.42499 0.42661 0.45979 0.46187 Eigenvalues --- 0.46249 0.46699 0.46996 0.47043 0.47100 Eigenvalues --- 0.47693 0.54282 0.96359 RFO step: Lambda=-1.06747190D-03 EMin= 2.46699035D-03 Quartic linear search produced a step of 0.37661. Iteration 1 RMS(Cart)= 0.17152700 RMS(Int)= 0.00677346 Iteration 2 RMS(Cart)= 0.01292277 RMS(Int)= 0.00016903 Iteration 3 RMS(Cart)= 0.00007626 RMS(Int)= 0.00016609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92455 -0.00132 -0.00219 -0.00217 -0.00437 2.92019 R2 2.86705 0.00093 -0.00150 -0.00319 -0.00469 2.86236 R3 2.70663 0.00036 -0.00016 -0.00231 -0.00247 2.70416 R4 2.05877 -0.00020 -0.00095 -0.00144 -0.00238 2.05639 R5 2.82116 0.00045 0.00047 -0.00576 -0.00529 2.81587 R6 2.30162 0.00088 0.00017 0.00187 0.00205 2.30367 R7 2.64670 0.00042 0.00066 -0.00060 0.00007 2.64677 R8 2.64922 0.00041 0.00024 0.00105 0.00129 2.65051 R9 2.62648 0.00031 0.00009 0.00056 0.00065 2.62713 R10 2.04309 -0.00030 -0.00030 0.00040 0.00010 2.04319 R11 2.62961 -0.00035 -0.00035 -0.00036 -0.00071 2.62890 R12 2.04653 -0.00002 -0.00002 -0.00013 -0.00015 2.04638 R13 2.63493 0.00001 -0.00001 0.00060 0.00059 2.63551 R14 2.04724 0.00002 -0.00002 0.00001 -0.00002 2.04723 R15 2.61964 -0.00020 -0.00018 -0.00068 -0.00086 2.61878 R16 2.04686 -0.00001 -0.00003 -0.00004 -0.00007 2.04679 R17 2.04494 -0.00009 -0.00004 -0.00001 -0.00005 2.04489 R18 2.63934 0.00029 -0.00008 0.00013 0.00005 2.63939 R19 2.63946 -0.00025 -0.00036 -0.00322 -0.00359 2.63587 R20 2.63184 -0.00067 -0.00029 -0.00201 -0.00230 2.62954 R21 2.04361 0.00054 0.00046 0.00286 0.00332 2.04694 R22 2.62809 0.00060 0.00019 0.00157 0.00177 2.62985 R23 2.04779 -0.00004 -0.00002 -0.00018 -0.00019 2.04759 R24 2.63117 -0.00040 0.00013 -0.00097 -0.00084 2.63032 R25 2.04750 -0.00001 -0.00001 -0.00008 -0.00009 2.04741 R26 2.62843 0.00052 0.00023 0.00181 0.00204 2.63048 R27 2.04772 0.00001 -0.00002 -0.00001 -0.00002 2.04770 R28 2.04669 -0.00025 -0.00021 -0.00013 -0.00034 2.04636 R29 1.82701 0.00060 0.00043 0.00069 0.00112 1.82813 A1 2.01349 -0.00125 -0.00819 -0.03172 -0.03993 1.97356 A2 1.86190 -0.00084 -0.00325 -0.00146 -0.00503 1.85687 A3 1.91163 0.00094 0.00694 0.02117 0.02827 1.93990 A4 1.97949 0.00049 0.00131 0.00805 0.00881 1.98831 A5 1.87973 -0.00001 0.00214 0.00628 0.00864 1.88838 A6 1.80595 0.00095 0.00269 0.00217 0.00475 1.81070 A7 2.07415 0.00380 0.00657 0.02119 0.02682 2.10097 A8 2.09710 -0.00460 -0.00782 -0.02319 -0.03193 2.06517 A9 2.10885 0.00083 0.00044 0.00478 0.00425 2.11309 A10 2.14850 0.00145 0.00266 -0.00215 0.00048 2.14898 A11 2.05874 -0.00080 -0.00166 0.00177 0.00010 2.05884 A12 2.07593 -0.00065 -0.00099 0.00038 -0.00063 2.07530 A13 2.10058 0.00024 0.00053 -0.00022 0.00032 2.10089 A14 2.10949 0.00028 0.00158 0.00142 0.00300 2.11249 A15 2.07293 -0.00052 -0.00212 -0.00116 -0.00329 2.06964 A16 2.09696 0.00006 -0.00007 -0.00008 -0.00014 2.09682 A17 2.08961 -0.00002 0.00013 -0.00016 -0.00003 2.08958 A18 2.09662 -0.00004 -0.00007 0.00024 0.00017 2.09679 A19 2.09405 -0.00010 -0.00009 0.00025 0.00016 2.09421 A20 2.09406 0.00006 -0.00004 -0.00014 -0.00018 2.09388 A21 2.09507 0.00004 0.00012 -0.00011 0.00002 2.09509 A22 2.09329 0.00014 0.00010 -0.00004 0.00005 2.09334 A23 2.09613 -0.00010 -0.00010 -0.00015 -0.00025 2.09588 A24 2.09377 -0.00005 0.00000 0.00020 0.00020 2.09397 A25 2.10552 0.00031 0.00051 -0.00028 0.00023 2.10575 A26 2.07313 -0.00018 -0.00033 -0.00018 -0.00051 2.07262 A27 2.10453 -0.00012 -0.00018 0.00046 0.00028 2.10481 A28 2.12141 0.00102 -0.00297 -0.02032 -0.02329 2.09812 A29 2.08844 -0.00136 0.00171 0.01749 0.01921 2.10765 A30 2.06996 0.00036 0.00110 0.00338 0.00445 2.07440 A31 2.10633 -0.00023 -0.00024 0.00006 -0.00021 2.10612 A32 2.09623 0.00052 0.00056 0.00035 0.00092 2.09714 A33 2.08062 -0.00029 -0.00031 -0.00040 -0.00070 2.07993 A34 2.09886 0.00016 -0.00033 -0.00220 -0.00255 2.09631 A35 2.08824 -0.00021 0.00020 0.00198 0.00218 2.09043 A36 2.09607 0.00005 0.00013 0.00022 0.00036 2.09643 A37 2.08502 -0.00003 0.00028 0.00152 0.00177 2.08679 A38 2.09930 -0.00002 -0.00021 -0.00065 -0.00087 2.09842 A39 2.09886 0.00005 -0.00005 -0.00083 -0.00089 2.09797 A40 2.09800 0.00002 0.00023 0.00051 0.00072 2.09873 A41 2.09611 0.00006 -0.00014 -0.00112 -0.00125 2.09487 A42 2.08906 -0.00009 -0.00009 0.00060 0.00051 2.08957 A43 2.10796 -0.00027 -0.00095 -0.00304 -0.00401 2.10395 A44 2.08979 -0.00060 -0.00080 -0.00150 -0.00230 2.08749 A45 2.08542 0.00088 0.00176 0.00454 0.00631 2.09173 A46 1.89724 -0.00084 -0.00048 -0.00395 -0.00443 1.89281 D1 2.53769 -0.00012 0.00087 -0.08485 -0.08448 2.45321 D2 -0.68761 0.00037 -0.04792 -0.04707 -0.09513 -0.78275 D3 -1.52974 -0.00106 -0.00632 -0.09856 -0.10487 -1.63461 D4 1.52814 -0.00058 -0.05511 -0.06079 -0.11553 1.41262 D5 0.41398 0.00005 -0.00162 -0.08703 -0.08870 0.32528 D6 -2.81132 0.00054 -0.05041 -0.04926 -0.09936 -2.91068 D7 -0.55748 -0.00119 -0.04810 -0.14177 -0.18985 -0.74733 D8 2.67356 -0.00150 -0.04583 -0.14918 -0.19498 2.47859 D9 -2.71238 0.00059 -0.03771 -0.12022 -0.15794 -2.87031 D10 0.51867 0.00027 -0.03544 -0.12763 -0.16307 0.35560 D11 1.58331 -0.00083 -0.04296 -0.13108 -0.17406 1.40925 D12 -1.46883 -0.00114 -0.04069 -0.13849 -0.17919 -1.64802 D13 -1.12588 0.00083 -0.00196 -0.00825 -0.01012 -1.13600 D14 1.10995 -0.00110 -0.01438 -0.04503 -0.05956 1.05039 D15 3.14133 -0.00031 -0.00963 -0.03235 -0.04193 3.09940 D16 0.04151 0.00041 -0.00691 0.05088 0.04375 0.08526 D17 -3.10585 0.00040 -0.01251 0.05029 0.03755 -3.06831 D18 -3.01578 0.00019 0.04199 0.01422 0.05644 -2.95934 D19 0.12003 0.00018 0.03640 0.01363 0.05024 0.17028 D20 3.13863 -0.00009 -0.00316 -0.00638 -0.00955 3.12908 D21 0.01851 -0.00011 -0.00275 -0.00868 -0.01145 0.00706 D22 0.00287 -0.00008 0.00249 -0.00579 -0.00330 -0.00043 D23 -3.11725 -0.00010 0.00289 -0.00809 -0.00519 -3.12245 D24 3.13886 0.00004 0.00228 0.00389 0.00614 -3.13818 D25 0.00081 0.00007 0.00312 0.00408 0.00719 0.00799 D26 -0.00826 0.00004 -0.00310 0.00331 0.00022 -0.00804 D27 3.13687 0.00006 -0.00226 0.00351 0.00126 3.13813 D28 0.00491 0.00005 -0.00031 0.00364 0.00333 0.00824 D29 -3.13638 0.00004 -0.00038 0.00241 0.00203 -3.13434 D30 3.12548 0.00008 -0.00066 0.00592 0.00525 3.13073 D31 -0.01581 0.00007 -0.00073 0.00470 0.00396 -0.01185 D32 -0.00741 0.00002 -0.00132 0.00107 -0.00025 -0.00765 D33 3.13704 -0.00003 -0.00033 -0.00222 -0.00255 3.13449 D34 3.13388 0.00003 -0.00124 0.00230 0.00105 3.13494 D35 -0.00486 -0.00002 -0.00026 -0.00099 -0.00125 -0.00611 D36 0.00204 -0.00006 0.00072 -0.00355 -0.00283 -0.00078 D37 -3.13933 -0.00005 0.00117 -0.00275 -0.00159 -3.14092 D38 3.14078 -0.00001 -0.00027 -0.00026 -0.00052 3.14026 D39 -0.00059 0.00000 0.00018 0.00054 0.00072 0.00012 D40 0.00584 0.00003 0.00151 0.00133 0.00284 0.00868 D41 -3.13935 0.00001 0.00065 0.00113 0.00177 -3.13758 D42 -3.13597 0.00002 0.00106 0.00054 0.00160 -3.13437 D43 0.00202 0.00000 0.00021 0.00033 0.00054 0.00256 D44 -3.07122 0.00008 0.00575 0.00317 0.00897 -3.06225 D45 0.06552 0.00017 0.00687 0.00540 0.01232 0.07784 D46 -0.01816 0.00030 0.00354 0.01122 0.01477 -0.00338 D47 3.11858 0.00039 0.00466 0.01345 0.01812 3.13670 D48 3.07768 0.00004 -0.00540 -0.00209 -0.00742 3.07026 D49 -0.06970 0.00011 -0.00471 -0.00169 -0.00635 -0.07605 D50 0.02290 -0.00030 -0.00300 -0.00803 -0.01104 0.01187 D51 -3.12448 -0.00023 -0.00232 -0.00763 -0.00997 -3.13445 D52 0.00038 -0.00007 -0.00159 -0.00422 -0.00579 -0.00540 D53 -3.13683 -0.00004 -0.00007 -0.00355 -0.00360 -3.14043 D54 -3.13640 -0.00016 -0.00271 -0.00643 -0.00911 3.13768 D55 0.00958 -0.00014 -0.00118 -0.00576 -0.00692 0.00266 D56 0.01296 -0.00018 -0.00099 -0.00623 -0.00721 0.00575 D57 -3.13426 -0.00000 0.00151 -0.00036 0.00115 -3.13312 D58 -3.13304 -0.00020 -0.00252 -0.00690 -0.00940 3.14075 D59 0.00293 -0.00003 -0.00002 -0.00103 -0.00104 0.00189 D60 -0.00825 0.00018 0.00153 0.00943 0.01095 0.00270 D61 3.12850 0.00020 0.00134 0.00784 0.00918 3.13767 D62 3.13897 0.00001 -0.00097 0.00356 0.00260 3.14156 D63 -0.00747 0.00002 -0.00116 0.00197 0.00082 -0.00665 D64 -0.00989 0.00006 0.00050 -0.00224 -0.00174 -0.01163 D65 3.13748 0.00000 -0.00017 -0.00262 -0.00278 3.13470 D66 3.13653 0.00005 0.00069 -0.00065 0.00004 3.13656 D67 0.00071 -0.00001 0.00002 -0.00103 -0.00101 -0.00029 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.618165 0.001800 NO RMS Displacement 0.175444 0.001200 NO Predicted change in Energy=-7.468144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001567 0.252292 -0.066184 2 6 0 0.045357 0.444256 1.466517 3 6 0 1.294326 0.156562 2.226573 4 6 0 2.501200 -0.197181 1.610114 5 6 0 3.636690 -0.439054 2.374876 6 6 0 3.579043 -0.340638 3.761349 7 6 0 2.382564 0.010237 4.386158 8 6 0 1.252351 0.261419 3.624607 9 1 0 0.319468 0.538050 4.098067 10 1 0 2.336097 0.087919 5.465484 11 1 0 4.463891 -0.536145 4.355033 12 1 0 4.566016 -0.705291 1.886884 13 1 0 2.576944 -0.270770 0.534076 14 8 0 -0.928564 0.928724 2.016835 15 6 0 -1.304456 -0.340511 -0.553212 16 6 0 -1.897919 -1.398135 0.139620 17 6 0 -3.046692 -2.011821 -0.350241 18 6 0 -3.621452 -1.570514 -1.538353 19 6 0 -3.035737 -0.517378 -2.234952 20 6 0 -1.880853 0.088753 -1.748657 21 1 0 -1.426986 0.903355 -2.299173 22 1 0 -3.474904 -0.170127 -3.162705 23 1 0 -4.520359 -2.041762 -1.917489 24 1 0 -3.495619 -2.830412 0.199694 25 1 0 -1.465391 -1.751492 1.067717 26 8 0 0.311255 1.525356 -0.641602 27 1 0 -0.395322 2.145047 -0.412247 28 1 0 0.812985 -0.388832 -0.404896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545296 0.000000 3 C 2.633843 1.490093 0.000000 4 C 3.043052 2.542288 1.400608 0.000000 5 C 4.432929 3.808284 2.421451 1.390216 0.000000 6 C 5.272562 4.285937 2.796905 2.410423 1.391157 7 C 5.054809 3.764999 2.422701 2.786309 2.412457 8 C 3.896984 2.479439 1.402589 2.414150 2.781648 9 H 4.186133 2.647450 2.144381 3.389754 3.863688 10 H 6.006363 4.622359 3.403019 3.869421 3.394274 11 H 6.330966 5.369186 3.880248 3.391406 2.148187 12 H 5.056247 4.683431 3.400314 2.144351 1.082896 13 H 2.695640 2.790993 2.166165 1.081208 2.130711 14 O 2.379427 1.219049 2.362512 3.632680 4.779179 15 C 1.514697 2.552872 3.837702 4.379902 5.744418 16 C 2.524740 2.988541 4.118602 4.791335 6.045502 17 C 3.807726 4.346687 5.494205 6.157517 7.386979 18 C 4.314646 5.151119 6.428245 7.020382 8.323112 19 C 3.810665 4.911085 6.253707 6.748684 8.110360 20 C 2.530013 3.764838 5.088105 5.528607 6.908357 21 H 2.729631 4.069273 5.333443 5.650163 7.020656 22 H 4.674691 5.848025 7.203930 7.648160 9.017311 23 H 5.397947 6.203027 7.471040 8.071478 9.355775 24 H 4.669483 4.986662 5.997818 6.699629 7.830699 25 H 2.729991 2.694942 3.549600 4.294639 5.427927 26 O 1.430980 2.384039 3.326628 3.582348 4.900671 27 H 1.964638 2.572283 3.711112 4.238610 5.541007 28 H 1.088193 2.187572 2.730160 2.635729 3.962697 6 7 8 9 10 6 C 0.000000 7 C 1.394654 0.000000 8 C 2.407211 1.385797 0.000000 9 H 3.392684 2.148942 1.082109 0.000000 10 H 2.152359 1.083115 2.143230 2.477749 0.000000 11 H 1.083347 2.152075 3.388749 4.289076 2.479933 12 H 2.149583 3.394968 3.864529 4.946554 4.290465 13 H 3.379997 3.867207 3.404285 4.295629 4.950298 14 O 4.997312 4.173832 2.790451 2.457994 4.822669 15 C 6.516441 6.173695 4.934952 5.004337 7.047118 16 C 6.650739 6.191859 4.982314 4.933043 6.964199 17 C 7.974859 7.483248 6.280828 6.133540 8.197925 18 C 9.024775 8.581772 7.332536 7.193478 9.343261 19 C 8.929848 8.571783 7.302647 7.244202 9.408491 20 C 7.768848 7.471201 6.222439 6.263183 8.356225 21 H 7.958503 7.746223 6.533153 6.641402 8.666926 22 H 9.885837 9.556558 8.282559 8.222991 10.405766 23 H 10.037098 9.570633 8.327284 8.140409 10.298292 24 H 8.302722 7.755566 6.620624 6.410829 8.381772 25 H 5.890032 5.377964 4.239766 4.196516 6.097138 26 O 5.791922 5.644846 4.547938 4.841415 6.592625 27 H 6.276393 5.941275 4.749639 4.841104 6.800010 28 H 5.001100 5.057374 4.105211 4.623780 6.083462 11 12 13 14 15 11 H 0.000000 12 H 2.476044 0.000000 13 H 4.269743 2.444444 0.000000 14 O 6.057358 5.733873 3.990733 0.000000 15 C 7.576475 6.367855 4.031417 2.890916 0.000000 16 C 7.680192 6.731672 4.631516 3.142906 1.396704 17 C 8.984769 8.041459 5.953029 4.328547 2.422779 18 C 10.058563 8.917146 6.663664 5.112456 2.802121 19 C 9.983621 8.649364 6.263427 4.960755 2.420097 20 C 8.826171 7.443775 5.021163 3.973831 1.394844 21 H 9.002946 7.485110 5.043542 4.344766 2.147230 22 H 10.939599 9.510055 7.092333 5.875284 3.398431 23 H 11.060206 9.940906 7.714810 6.099482 3.885555 24 H 9.267378 8.506039 6.598455 4.901314 3.401128 25 H 6.887663 6.176038 4.337947 2.893539 2.155036 26 O 6.816197 5.428814 3.121159 2.993394 2.469776 27 H 7.316262 6.166466 3.945385 2.768434 2.650357 28 H 6.000645 4.408814 2.001789 3.260939 2.123179 16 17 18 19 20 16 C 0.000000 17 C 1.391494 0.000000 18 C 2.411613 1.391658 0.000000 19 C 2.776501 2.405331 1.391908 0.000000 20 C 2.403480 2.779776 2.413935 1.391990 0.000000 21 H 3.386199 3.862646 3.393311 2.147252 1.082885 22 H 3.860083 3.388976 2.149670 1.083594 2.146521 23 H 3.394576 2.151478 1.083445 2.151425 3.396261 24 H 2.146549 1.083538 2.150345 3.389560 3.863297 25 H 1.083192 2.139833 3.387175 3.859618 3.389848 26 O 3.746672 4.885930 5.084757 4.232479 2.845125 27 H 3.887993 4.930837 5.047913 4.169240 2.867253 28 H 2.943499 4.187384 4.727084 4.263601 3.048039 21 22 23 24 25 21 H 0.000000 22 H 2.468202 0.000000 23 H 4.288165 2.479225 0.000000 24 H 4.946170 4.287572 2.480831 0.000000 25 H 4.287848 4.943210 4.281184 2.457510 0.000000 26 O 2.481109 4.854443 6.139765 5.845749 4.100729 27 H 2.483268 4.733802 6.067212 5.894193 4.303297 28 H 3.205542 5.102875 5.784866 4.989079 3.035857 26 27 28 26 O 0.000000 27 H 0.967404 0.000000 28 H 1.992957 2.807241 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530684 0.895093 -0.015746 2 6 0 0.513848 -0.007509 0.678662 3 6 0 1.916158 -0.060278 0.177543 4 6 0 2.390090 0.754890 -0.858117 5 6 0 3.714826 0.668198 -1.270746 6 6 0 4.577902 -0.237830 -0.662856 7 6 0 4.116895 -1.055058 0.368973 8 6 0 2.799253 -0.962783 0.788184 9 1 0 2.431301 -1.589075 1.590262 10 1 0 4.787690 -1.760568 0.843765 11 1 0 5.607977 -0.307735 -0.991030 12 1 0 4.071857 1.308236 -2.067956 13 1 0 1.743984 1.474908 -1.340954 14 8 0 0.187625 -0.591058 1.698039 15 6 0 -1.897431 0.250396 -0.119071 16 6 0 -2.015428 -1.091847 -0.486823 17 6 0 -3.267567 -1.668505 -0.676214 18 6 0 -4.420190 -0.910333 -0.493605 19 6 0 -4.310976 0.428140 -0.127586 20 6 0 -3.057364 1.006044 0.051635 21 1 0 -2.979826 2.049618 0.330167 22 1 0 -5.203441 1.026393 0.013042 23 1 0 -5.396288 -1.359429 -0.632886 24 1 0 -3.342192 -2.711450 -0.960383 25 1 0 -1.128432 -1.696979 -0.629513 26 8 0 -0.527232 2.137143 0.694890 27 1 0 -0.843893 1.975947 1.594675 28 1 0 -0.207871 1.169738 -1.018006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4013947 0.2635562 0.2503499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.9025754890 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.10D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.82D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995468 0.094952 0.003741 -0.003728 Ang= 10.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14480427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 156. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1758 156. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 156. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2167 1086. Error on total polarization charges = 0.01829 SCF Done: E(RB3LYP) = -691.367109547 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001572548 0.001685530 -0.000726317 2 6 0.002363506 0.003367789 0.000140290 3 6 -0.000393727 -0.000861374 -0.000178724 4 6 0.000014832 -0.000090080 -0.000210313 5 6 0.000034039 0.000006530 0.000219738 6 6 0.000117650 -0.000026397 -0.000084390 7 6 -0.000087630 0.000082417 -0.000102862 8 6 -0.000086803 -0.000175983 0.000240981 9 1 0.000055825 -0.000039329 -0.000021592 10 1 -0.000011106 -0.000059779 0.000003519 11 1 0.000002618 0.000024956 0.000040637 12 1 -0.000000391 0.000048959 -0.000025417 13 1 -0.000366283 -0.000065185 -0.000054654 14 8 -0.001121166 -0.000369662 0.000448255 15 6 -0.000747430 -0.002390874 -0.001412033 16 6 -0.001065108 -0.000982126 -0.000882124 17 6 0.000780670 0.000592376 0.000761747 18 6 -0.000270359 0.000823402 -0.001035566 19 6 -0.000851711 -0.001096070 0.000199108 20 6 0.000098957 0.001391320 0.000903124 21 1 0.000142517 -0.000475469 -0.000129056 22 1 0.000023266 0.000168414 0.000036971 23 1 0.000068630 -0.000106838 -0.000051348 24 1 0.000100218 0.000027116 0.000093089 25 1 0.000076245 -0.000301932 0.000249007 26 8 -0.000739443 0.000166404 -0.000184732 27 1 0.000029761 0.000068677 0.000641544 28 1 0.000259875 -0.001412793 0.001121117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367789 RMS 0.000769880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748088 RMS 0.000471225 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -7.90D-04 DEPred=-7.47D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 7.1352D-01 1.5540D+00 Trust test= 1.06D+00 RLast= 5.18D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 -1 0 0 Eigenvalues --- 0.00166 0.00289 0.00884 0.01086 0.01452 Eigenvalues --- 0.01708 0.02066 0.02099 0.02147 0.02163 Eigenvalues --- 0.02175 0.02180 0.02183 0.02191 0.02193 Eigenvalues --- 0.02196 0.02199 0.02200 0.02202 0.02208 Eigenvalues --- 0.02210 0.02225 0.03864 0.05383 0.06183 Eigenvalues --- 0.08677 0.15000 0.15934 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.16141 0.17987 0.19657 0.21563 Eigenvalues --- 0.22000 0.22004 0.22008 0.22355 0.23319 Eigenvalues --- 0.23569 0.24463 0.25656 0.26902 0.28383 Eigenvalues --- 0.31294 0.34225 0.35131 0.35567 0.35572 Eigenvalues --- 0.35574 0.35583 0.35585 0.35615 0.35633 Eigenvalues --- 0.35726 0.35765 0.36276 0.40756 0.42140 Eigenvalues --- 0.42432 0.42500 0.42794 0.46000 0.46154 Eigenvalues --- 0.46225 0.46700 0.46958 0.47040 0.47096 Eigenvalues --- 0.47693 0.54267 0.96311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.35891259D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93577 -0.93577 Iteration 1 RMS(Cart)= 0.14844128 RMS(Int)= 0.00617425 Iteration 2 RMS(Cart)= 0.01539065 RMS(Int)= 0.00012914 Iteration 3 RMS(Cart)= 0.00013132 RMS(Int)= 0.00011701 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92019 0.00065 -0.00408 0.01399 0.00990 2.93009 R2 2.86236 0.00275 -0.00439 0.01417 0.00978 2.87215 R3 2.70416 -0.00013 -0.00231 -0.00023 -0.00254 2.70162 R4 2.05639 0.00068 -0.00223 0.00234 0.00011 2.05650 R5 2.81587 -0.00047 -0.00495 -0.00152 -0.00647 2.80940 R6 2.30367 0.00095 0.00192 0.00010 0.00201 2.30568 R7 2.64677 -0.00021 0.00006 0.00003 0.00010 2.64686 R8 2.65051 0.00008 0.00121 -0.00034 0.00086 2.65137 R9 2.62713 0.00011 0.00061 0.00017 0.00078 2.62791 R10 2.04319 0.00003 0.00009 -0.00028 -0.00019 2.04300 R11 2.62890 -0.00001 -0.00066 0.00004 -0.00062 2.62829 R12 2.04638 -0.00000 -0.00014 0.00005 -0.00010 2.04628 R13 2.63551 0.00012 0.00055 0.00020 0.00075 2.63627 R14 2.04723 0.00002 -0.00002 0.00008 0.00007 2.04730 R15 2.61878 -0.00005 -0.00080 0.00012 -0.00069 2.61809 R16 2.04679 -0.00000 -0.00006 -0.00002 -0.00008 2.04671 R17 2.04489 -0.00007 -0.00005 -0.00020 -0.00024 2.04464 R18 2.63939 0.00057 0.00004 0.00427 0.00435 2.64374 R19 2.63587 -0.00008 -0.00336 -0.00121 -0.00453 2.63134 R20 2.62954 -0.00072 -0.00216 -0.00176 -0.00391 2.62563 R21 2.04694 0.00034 0.00311 -0.00028 0.00283 2.04977 R22 2.62985 0.00069 0.00165 0.00137 0.00298 2.63283 R23 2.04759 -0.00001 -0.00018 -0.00011 -0.00029 2.04730 R24 2.63032 -0.00090 -0.00079 -0.00317 -0.00399 2.62633 R25 2.04741 0.00001 -0.00008 0.00011 0.00003 2.04744 R26 2.63048 0.00066 0.00191 0.00160 0.00352 2.63400 R27 2.04770 0.00001 -0.00002 -0.00007 -0.00009 2.04760 R28 2.04636 -0.00023 -0.00032 0.00002 -0.00029 2.04606 R29 1.82813 0.00017 0.00105 -0.00082 0.00023 1.82836 A1 1.97356 0.00158 -0.03737 0.02718 -0.01022 1.96334 A2 1.85687 -0.00120 -0.00470 -0.00481 -0.00975 1.84712 A3 1.93990 -0.00068 0.02645 -0.02271 0.00384 1.94375 A4 1.98831 -0.00038 0.00825 -0.00179 0.00595 1.99425 A5 1.88838 -0.00060 0.00809 -0.01480 -0.00659 1.88179 A6 1.81070 0.00123 0.00445 0.01502 0.01937 1.83007 A7 2.10097 -0.00093 0.02510 -0.01517 0.00991 2.11088 A8 2.06517 0.00034 -0.02988 0.01800 -0.01190 2.05328 A9 2.11309 0.00066 0.00397 -0.00136 0.00258 2.11568 A10 2.14898 -0.00070 0.00045 -0.00473 -0.00428 2.14470 A11 2.05884 0.00053 0.00009 0.00363 0.00372 2.06256 A12 2.07530 0.00017 -0.00059 0.00115 0.00055 2.07585 A13 2.10089 -0.00004 0.00030 -0.00023 0.00006 2.10096 A14 2.11249 -0.00033 0.00281 -0.00410 -0.00129 2.11120 A15 2.06964 0.00037 -0.00308 0.00434 0.00126 2.07091 A16 2.09682 -0.00003 -0.00013 -0.00049 -0.00063 2.09619 A17 2.08958 -0.00001 -0.00003 0.00048 0.00045 2.09003 A18 2.09679 0.00004 0.00016 0.00001 0.00017 2.09696 A19 2.09421 -0.00001 0.00015 0.00023 0.00038 2.09459 A20 2.09388 0.00005 -0.00017 0.00025 0.00008 2.09396 A21 2.09509 -0.00003 0.00002 -0.00047 -0.00046 2.09464 A22 2.09334 0.00006 0.00005 0.00056 0.00060 2.09394 A23 2.09588 -0.00003 -0.00024 -0.00041 -0.00065 2.09523 A24 2.09397 -0.00003 0.00019 -0.00015 0.00004 2.09401 A25 2.10575 -0.00015 0.00021 -0.00120 -0.00099 2.10475 A26 2.07262 0.00008 -0.00048 0.00058 0.00010 2.07272 A27 2.10481 0.00007 0.00026 0.00062 0.00088 2.10570 A28 2.09812 0.00151 -0.02180 0.00789 -0.01429 2.08383 A29 2.10765 -0.00108 0.01797 0.00132 0.01895 2.12659 A30 2.07440 -0.00041 0.00416 -0.00621 -0.00225 2.07216 A31 2.10612 0.00003 -0.00020 0.00272 0.00259 2.10871 A32 2.09714 0.00016 0.00086 0.00160 0.00242 2.09956 A33 2.07993 -0.00019 -0.00065 -0.00432 -0.00502 2.07491 A34 2.09631 0.00035 -0.00239 0.00105 -0.00136 2.09496 A35 2.09043 -0.00032 0.00204 -0.00080 0.00124 2.09166 A36 2.09643 -0.00003 0.00033 -0.00019 0.00014 2.09656 A37 2.08679 -0.00025 0.00166 -0.00204 -0.00044 2.08635 A38 2.09842 0.00010 -0.00082 0.00125 0.00045 2.09888 A39 2.09797 0.00015 -0.00084 0.00081 -0.00001 2.09796 A40 2.09873 0.00004 0.00068 0.00048 0.00115 2.09988 A41 2.09487 0.00011 -0.00117 0.00065 -0.00051 2.09436 A42 2.08957 -0.00015 0.00048 -0.00111 -0.00063 2.08895 A43 2.10395 0.00024 -0.00375 0.00405 0.00036 2.10431 A44 2.08749 -0.00009 -0.00215 0.00519 0.00298 2.09048 A45 2.09173 -0.00014 0.00591 -0.00920 -0.00335 2.08839 A46 1.89281 -0.00047 -0.00414 0.00674 0.00260 1.89541 D1 2.45321 -0.00061 -0.07905 -0.01344 -0.09282 2.36039 D2 -0.78275 0.00029 -0.08902 0.00402 -0.08529 -0.86804 D3 -1.63461 -0.00093 -0.09814 -0.00107 -0.09905 -1.73365 D4 1.41262 -0.00002 -0.10811 0.01639 -0.09151 1.32111 D5 0.32528 -0.00046 -0.08300 0.00313 -0.07977 0.24551 D6 -2.91068 0.00045 -0.09298 0.02060 -0.07223 -2.98291 D7 -0.74733 -0.00037 -0.17766 0.00387 -0.17378 -0.92111 D8 2.47859 -0.00066 -0.18245 -0.03759 -0.22009 2.25849 D9 -2.87031 0.00030 -0.14779 -0.00959 -0.15736 -3.02768 D10 0.35560 0.00001 -0.15259 -0.05105 -0.20367 0.15193 D11 1.40925 -0.00061 -0.16288 -0.01760 -0.18043 1.22882 D12 -1.64802 -0.00090 -0.16768 -0.05906 -0.22674 -1.87475 D13 -1.13600 -0.00020 -0.00947 0.07168 0.06228 -1.07372 D14 1.05039 0.00067 -0.05573 0.10178 0.04586 1.09625 D15 3.09940 0.00051 -0.03924 0.09244 0.05332 -3.13046 D16 0.08526 0.00043 0.04094 0.00281 0.04372 0.12898 D17 -3.06831 0.00051 0.03514 0.00698 0.04209 -3.02622 D18 -2.95934 -0.00048 0.05282 -0.01617 0.03668 -2.92266 D19 0.17028 -0.00040 0.04702 -0.01199 0.03505 0.20533 D20 3.12908 -0.00003 -0.00894 0.00324 -0.00570 3.12338 D21 0.00706 -0.00004 -0.01071 0.00226 -0.00845 -0.00138 D22 -0.00043 -0.00011 -0.00309 -0.00099 -0.00408 -0.00451 D23 -3.12245 -0.00012 -0.00486 -0.00197 -0.00683 -3.12928 D24 -3.13818 0.00002 0.00575 -0.00278 0.00297 -3.13521 D25 0.00799 0.00000 0.00673 -0.00220 0.00453 0.01252 D26 -0.00804 0.00009 0.00020 0.00117 0.00137 -0.00667 D27 3.13813 0.00007 0.00118 0.00176 0.00293 3.14106 D28 0.00824 0.00006 0.00312 -0.00036 0.00275 0.01099 D29 -3.13434 0.00006 0.00190 0.00065 0.00255 -3.13179 D30 3.13073 0.00006 0.00491 0.00049 0.00541 3.13614 D31 -0.01185 0.00005 0.00370 0.00151 0.00521 -0.00664 D32 -0.00765 0.00002 -0.00023 0.00156 0.00133 -0.00632 D33 3.13449 -0.00000 -0.00238 0.00149 -0.00089 3.13360 D34 3.13494 0.00002 0.00099 0.00054 0.00153 3.13647 D35 -0.00611 -0.00000 -0.00117 0.00048 -0.00069 -0.00680 D36 -0.00078 -0.00005 -0.00265 -0.00139 -0.00403 -0.00482 D37 -3.14092 -0.00006 -0.00149 -0.00222 -0.00371 3.13856 D38 3.14026 -0.00002 -0.00049 -0.00132 -0.00181 3.13845 D39 0.00012 -0.00003 0.00067 -0.00215 -0.00148 -0.00136 D40 0.00868 -0.00001 0.00266 0.00001 0.00267 0.01134 D41 -3.13758 0.00001 0.00166 -0.00059 0.00107 -3.13651 D42 -3.13437 -0.00000 0.00150 0.00084 0.00234 -3.13203 D43 0.00256 0.00002 0.00050 0.00024 0.00074 0.00330 D44 -3.06225 -0.00032 0.00840 -0.05121 -0.04231 -3.10456 D45 0.07784 -0.00024 0.01153 -0.05622 -0.04428 0.03356 D46 -0.00338 -0.00007 0.01383 -0.01019 0.00359 0.00021 D47 3.13670 0.00001 0.01696 -0.01520 0.00162 3.13833 D48 3.07026 0.00036 -0.00694 0.04348 0.03699 3.10726 D49 -0.07605 0.00050 -0.00594 0.05291 0.04735 -0.02871 D50 0.01187 -0.00002 -0.01033 0.00191 -0.00843 0.00343 D51 -3.13445 0.00012 -0.00933 0.01134 0.00192 -3.13253 D52 -0.00540 0.00011 -0.00542 0.00976 0.00445 -0.00096 D53 -3.14043 0.00004 -0.00337 -0.00117 -0.00453 3.13823 D54 3.13768 0.00002 -0.00852 0.01472 0.00638 -3.13912 D55 0.00266 -0.00005 -0.00648 0.00379 -0.00259 0.00006 D56 0.00575 -0.00004 -0.00675 -0.00089 -0.00767 -0.00192 D57 -3.13312 -0.00011 0.00107 -0.01019 -0.00916 3.14091 D58 3.14075 0.00002 -0.00879 0.01007 0.00134 -3.14110 D59 0.00189 -0.00004 -0.00097 0.00077 -0.00015 0.00174 D60 0.00270 -0.00005 0.01025 -0.00736 0.00285 0.00556 D61 3.13767 0.00001 0.00859 -0.00195 0.00668 -3.13883 D62 3.14156 0.00001 0.00243 0.00194 0.00434 -3.13728 D63 -0.00665 0.00008 0.00077 0.00735 0.00817 0.00152 D64 -0.01163 0.00008 -0.00163 0.00681 0.00526 -0.00637 D65 3.13470 -0.00006 -0.00260 -0.00268 -0.00510 3.12960 D66 3.13656 0.00002 0.00003 0.00142 0.00144 3.13801 D67 -0.00029 -0.00013 -0.00094 -0.00808 -0.00892 -0.00921 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.557272 0.001800 NO RMS Displacement 0.158662 0.001200 NO Predicted change in Energy=-3.940837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061462 0.276133 -0.147607 2 6 0 0.094402 0.549200 1.378340 3 6 0 1.288761 0.200002 2.191823 4 6 0 2.490411 -0.244990 1.626258 5 6 0 3.582915 -0.536882 2.435629 6 6 0 3.484383 -0.400768 3.816270 7 6 0 2.290702 0.036388 4.390892 8 6 0 1.205295 0.340355 3.585334 9 1 0 0.275830 0.684784 4.019088 10 1 0 2.212421 0.139903 5.466159 11 1 0 4.334481 -0.635848 4.445388 12 1 0 4.509882 -0.871478 1.986929 13 1 0 2.594500 -0.354028 0.555712 14 8 0 -0.852670 1.142618 1.867821 15 6 0 -1.249806 -0.346016 -0.598747 16 6 0 -1.720380 -1.496816 0.042686 17 6 0 -2.892720 -2.115167 -0.374152 18 6 0 -3.616414 -1.589743 -1.442467 19 6 0 -3.158193 -0.444839 -2.083369 20 6 0 -1.979520 0.171080 -1.666003 21 1 0 -1.626457 1.056159 -2.180092 22 1 0 -3.716529 -0.028392 -2.913371 23 1 0 -4.530731 -2.069340 -1.770938 24 1 0 -3.240983 -3.007498 0.131993 25 1 0 -1.170495 -1.923042 0.874859 26 8 0 0.365417 1.524805 -0.773940 27 1 0 -0.317744 2.165781 -0.531973 28 1 0 0.867281 -0.390453 -0.448626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550537 0.000000 3 C 2.642914 1.486670 0.000000 4 C 3.052534 2.536348 1.400659 0.000000 5 C 4.442379 3.803572 2.421897 1.390628 0.000000 6 C 5.280805 4.282279 2.796517 2.410062 1.390829 7 C 5.062111 3.763268 2.422098 2.786083 2.412780 8 C 3.904782 2.479621 1.403045 2.414980 2.782884 9 H 4.192171 2.650444 2.144747 3.390352 3.864793 10 H 6.013281 4.622098 3.402651 3.869141 3.394172 11 H 6.339243 5.365575 3.879898 3.391291 2.147970 12 H 5.065738 4.678159 3.400834 2.144955 1.082845 13 H 2.703339 2.782630 2.165356 1.081108 2.131781 14 O 2.376633 1.220115 2.362039 3.627671 4.776771 15 C 1.519875 2.552877 3.811790 4.353169 5.709559 16 C 2.520817 3.043614 4.068526 4.669639 5.896828 17 C 3.807470 4.369551 5.424852 6.039644 7.233236 18 C 4.322607 5.128566 6.361761 6.965540 8.244907 19 C 3.825331 4.852929 6.202297 6.760770 8.116179 20 C 2.546011 3.702992 5.056216 5.567080 6.947322 21 H 2.754725 3.985072 5.324016 5.755858 7.140044 22 H 4.692057 5.768500 7.153188 7.692935 9.063788 23 H 5.405986 6.177909 7.397289 8.010346 9.266871 24 H 4.665464 5.032721 5.920266 6.535531 7.614215 25 H 2.720207 2.822311 3.505661 4.096669 5.191566 26 O 1.429638 2.378563 3.376895 3.661793 4.990409 27 H 1.965274 2.536235 3.723467 4.284333 5.596980 28 H 1.088252 2.195016 2.738294 2.638344 3.964220 6 7 8 9 10 6 C 0.000000 7 C 1.395052 0.000000 8 C 2.407662 1.385435 0.000000 9 H 3.393283 2.149038 1.081980 0.000000 10 H 2.152288 1.083070 2.142892 2.478163 0.000000 11 H 1.083383 2.152186 3.388875 4.289341 2.479294 12 H 2.149350 3.395294 3.865712 4.947607 4.290251 13 H 3.380135 3.866953 3.404507 4.295386 4.949994 14 O 4.998852 4.179763 2.797981 2.472059 4.832003 15 C 6.473633 6.130084 4.899506 4.971370 7.000444 16 C 6.521565 6.111169 4.948244 4.955401 6.896363 17 C 7.820885 7.362249 6.204904 6.097540 8.078183 18 C 8.915677 8.459693 7.228619 7.081781 9.203049 19 C 8.884341 8.475736 7.196579 7.092852 9.283361 20 C 7.761222 7.412080 6.143960 6.137651 8.272912 21 H 8.012471 7.717636 6.463074 6.495110 8.604747 22 H 9.863056 9.457446 8.160483 8.031597 10.266319 23 H 9.911765 9.430493 8.209645 8.013279 10.135405 24 H 8.099351 7.615971 6.550044 6.411742 8.252217 25 H 5.712890 5.308649 4.256057 4.333451 6.064644 26 O 5.874164 5.709431 4.594734 4.866907 6.653436 27 H 6.320645 5.964302 4.754370 4.822638 6.817880 28 H 5.003865 5.062535 4.113534 4.633187 6.088954 11 12 13 14 15 11 H 0.000000 12 H 2.475946 0.000000 13 H 4.270426 2.446390 0.000000 14 O 6.059152 5.729549 3.980523 0.000000 15 C 7.530708 6.335285 4.013917 2.908214 0.000000 16 C 7.535674 6.556469 4.493033 3.324251 1.399006 17 C 8.811855 7.868925 5.837452 4.449878 2.424769 18 C 9.939491 8.849483 6.640419 5.105104 2.803490 19 C 9.939886 8.691877 6.329809 4.842248 2.419878 20 C 8.824219 7.519520 5.112086 3.834265 1.392446 21 H 9.071530 7.663844 5.223958 4.122114 2.146768 22 H 10.924244 9.612366 7.208999 5.694976 3.397513 23 H 10.921978 9.863525 7.689247 6.089777 3.886946 24 H 9.034255 8.251017 6.424431 5.093192 3.403271 25 H 6.686577 5.882956 4.091314 3.238095 2.159819 26 O 6.903859 5.526406 3.204185 2.934059 2.477824 27 H 7.366576 6.235044 4.001707 2.663084 2.679986 28 H 6.002755 4.408158 1.998326 3.267180 2.122868 16 17 18 19 20 16 C 0.000000 17 C 1.389422 0.000000 18 C 2.410241 1.393234 0.000000 19 C 2.773820 2.404557 1.389794 0.000000 20 C 2.401802 2.780241 2.414517 1.393851 0.000000 21 H 3.386332 3.862920 3.391876 2.146757 1.082730 22 H 3.857351 3.388352 2.147418 1.083545 2.147770 23 H 3.393390 2.153182 1.083458 2.149530 3.396936 24 H 2.145314 1.083386 2.151720 3.388496 3.863605 25 H 1.084690 2.136118 3.385795 3.858386 3.390553 26 O 3.761332 4.901498 5.099247 4.243811 2.850803 27 H 3.963866 4.998192 5.080767 4.158163 2.833082 28 H 2.856819 4.137366 4.746529 4.345087 3.146681 21 22 23 24 25 21 H 0.000000 22 H 2.466242 0.000000 23 H 4.286136 2.476601 0.000000 24 H 4.946286 4.286661 2.482889 0.000000 25 H 4.291418 4.941930 4.279349 2.452512 0.000000 26 O 2.482832 4.863319 6.155010 5.862475 4.118885 27 H 2.379136 4.694379 6.100865 5.979046 4.407361 28 H 3.362944 5.217027 5.805662 4.905495 2.872799 26 27 28 26 O 0.000000 27 H 0.967526 0.000000 28 H 2.006467 2.818787 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538019 0.942584 -0.229176 2 6 0 0.506559 0.242602 0.678042 3 6 0 1.897083 0.011787 0.205436 4 6 0 2.387543 0.533458 -0.998372 5 6 0 3.704781 0.302791 -1.379849 6 6 0 4.541450 -0.460318 -0.572350 7 6 0 4.062039 -0.989491 0.626112 8 6 0 2.753904 -0.749787 1.014385 9 1 0 2.372157 -1.150942 1.943913 10 1 0 4.712224 -1.586175 1.254020 11 1 0 5.565137 -0.644920 -0.875177 12 1 0 4.075988 0.718571 -2.308227 13 1 0 1.759272 1.134164 -1.641195 14 8 0 0.174197 -0.026268 1.820813 15 6 0 -1.884565 0.237838 -0.216208 16 6 0 -1.944798 -1.132970 -0.489104 17 6 0 -3.164044 -1.798104 -0.528263 18 6 0 -4.346836 -1.100394 -0.293094 19 6 0 -4.296186 0.260924 -0.017816 20 6 0 -3.072088 0.926671 0.016614 21 1 0 -3.045911 1.989591 0.221114 22 1 0 -5.211300 0.810313 0.168753 23 1 0 -5.299643 -1.615296 -0.323352 24 1 0 -3.192534 -2.859370 -0.744193 25 1 0 -1.035679 -1.693903 -0.677277 26 8 0 -0.583059 2.303580 0.206170 27 1 0 -0.872319 2.322892 1.129241 28 1 0 -0.197448 0.991032 -1.261628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3457554 0.2669076 0.2546607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.2192525980 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.19D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.62D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994777 0.102013 0.001815 -0.002813 Ang= 11.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1859 502. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 519. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1710 194. Error on total polarization charges = 0.01828 SCF Done: E(RB3LYP) = -691.367601004 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075477 0.001966600 0.000248251 2 6 -0.000657368 0.002359582 -0.001292661 3 6 0.000629216 -0.001365949 -0.000105082 4 6 0.000176294 -0.000410962 0.000158930 5 6 -0.000218630 0.000181219 -0.000094555 6 6 -0.000088216 -0.000087369 0.000126478 7 6 0.000166331 0.000114408 -0.000018860 8 6 -0.000260234 -0.000048959 -0.000210729 9 1 -0.000028808 0.000018247 0.000071125 10 1 -0.000038566 -0.000011736 0.000016513 11 1 -0.000021416 0.000029136 0.000031916 12 1 0.000007759 0.000014977 -0.000053737 13 1 -0.000200126 0.000126997 -0.000099909 14 8 -0.000280567 -0.000810170 0.000338018 15 6 -0.001047365 -0.001463274 0.001779871 16 6 0.000129787 -0.000652782 -0.000135865 17 6 0.000412668 0.000325613 -0.000682625 18 6 -0.000615529 0.000217307 -0.000151589 19 6 -0.000151369 -0.000426848 -0.000041716 20 6 0.000668956 0.001296973 0.000056749 21 1 0.000061243 -0.000212471 -0.000087247 22 1 0.000203716 0.000138921 -0.000116283 23 1 -0.000021092 -0.000009823 0.000122105 24 1 0.000055446 0.000026736 0.000204958 25 1 0.000492221 0.000480944 0.000037809 26 8 -0.000136117 -0.001805814 -0.001649806 27 1 0.000025799 -0.000471137 0.001000788 28 1 0.000811443 0.000479635 0.000547155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359582 RMS 0.000643544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727897 RMS 0.000430785 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.91D-04 DEPred=-3.94D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.2000D+00 1.6427D+00 Trust test= 1.25D+00 RLast= 5.48D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00087 0.00305 0.00884 0.01063 0.01546 Eigenvalues --- 0.01707 0.02067 0.02107 0.02150 0.02165 Eigenvalues --- 0.02172 0.02179 0.02181 0.02193 0.02193 Eigenvalues --- 0.02199 0.02200 0.02200 0.02202 0.02210 Eigenvalues --- 0.02225 0.02226 0.03645 0.05507 0.06161 Eigenvalues --- 0.08550 0.15377 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16087 0.16229 0.17682 0.21030 0.21993 Eigenvalues --- 0.22001 0.22007 0.22120 0.22599 0.23416 Eigenvalues --- 0.23867 0.25332 0.25602 0.27211 0.28311 Eigenvalues --- 0.32010 0.34403 0.35282 0.35567 0.35572 Eigenvalues --- 0.35576 0.35584 0.35585 0.35615 0.35633 Eigenvalues --- 0.35731 0.35763 0.36368 0.41254 0.42169 Eigenvalues --- 0.42443 0.42561 0.43129 0.45995 0.46195 Eigenvalues --- 0.46466 0.46699 0.46953 0.47035 0.47106 Eigenvalues --- 0.47695 0.54283 0.96398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.76324236D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75413 -0.40293 -0.35120 Iteration 1 RMS(Cart)= 0.18801004 RMS(Int)= 0.00738719 Iteration 2 RMS(Cart)= 0.01672086 RMS(Int)= 0.00015036 Iteration 3 RMS(Cart)= 0.00012245 RMS(Int)= 0.00014297 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93009 -0.00112 0.00594 -0.00516 0.00078 2.93087 R2 2.87215 -0.00034 0.00573 -0.00370 0.00203 2.87418 R3 2.70162 -0.00173 -0.00278 -0.00459 -0.00737 2.69426 R4 2.05650 0.00015 -0.00075 0.00013 -0.00062 2.05588 R5 2.80940 0.00034 -0.00674 0.00268 -0.00405 2.80535 R6 2.30568 -0.00004 0.00224 -0.00052 0.00172 2.30741 R7 2.64686 -0.00021 0.00010 -0.00024 -0.00014 2.64672 R8 2.65137 -0.00014 0.00110 -0.00066 0.00044 2.65181 R9 2.62791 -0.00020 0.00082 -0.00074 0.00008 2.62799 R10 2.04300 0.00007 -0.00011 0.00009 -0.00002 2.04298 R11 2.62829 0.00017 -0.00072 0.00049 -0.00022 2.62806 R12 2.04628 0.00003 -0.00013 0.00012 -0.00001 2.04628 R13 2.63627 -0.00006 0.00077 -0.00029 0.00048 2.63675 R14 2.04730 -0.00000 0.00005 -0.00004 0.00001 2.04730 R15 2.61809 0.00001 -0.00082 0.00015 -0.00066 2.61743 R16 2.04671 0.00002 -0.00009 0.00006 -0.00002 2.04668 R17 2.04464 0.00006 -0.00020 0.00026 0.00006 2.04471 R18 2.64374 -0.00083 0.00330 -0.00279 0.00055 2.64429 R19 2.63134 -0.00002 -0.00468 0.00028 -0.00435 2.62699 R20 2.62563 0.00001 -0.00376 0.00067 -0.00310 2.62253 R21 2.04977 0.00009 0.00330 -0.00021 0.00310 2.05286 R22 2.63283 0.00048 0.00287 0.00082 0.00364 2.63647 R23 2.04730 0.00006 -0.00029 0.00024 -0.00004 2.04726 R24 2.62633 0.00008 -0.00331 0.00095 -0.00240 2.62393 R25 2.04744 -0.00001 -0.00001 -0.00004 -0.00006 2.04738 R26 2.63400 0.00016 0.00337 -0.00015 0.00323 2.63722 R27 2.04760 0.00004 -0.00008 0.00011 0.00004 2.04764 R28 2.04606 -0.00011 -0.00034 -0.00014 -0.00048 2.04559 R29 1.82836 -0.00008 0.00057 -0.00045 0.00011 1.82847 A1 1.96334 -0.00096 -0.02173 -0.00369 -0.02550 1.93784 A2 1.84712 0.00157 -0.00912 0.01618 0.00690 1.85402 A3 1.94375 -0.00038 0.01283 -0.00839 0.00438 1.94812 A4 1.99425 -0.00062 0.00758 -0.00303 0.00415 1.99840 A5 1.88179 0.00086 -0.00194 0.00594 0.00396 1.88575 A6 1.83007 -0.00048 0.01627 -0.00781 0.00835 1.83842 A7 2.11088 -0.00128 0.01689 -0.00812 0.00865 2.11953 A8 2.05328 0.00089 -0.02018 0.00870 -0.01162 2.04166 A9 2.11568 0.00046 0.00344 0.00151 0.00483 2.12051 A10 2.14470 0.00005 -0.00306 0.00146 -0.00160 2.14309 A11 2.06256 -0.00027 0.00284 -0.00232 0.00052 2.06307 A12 2.07585 0.00022 0.00019 0.00085 0.00104 2.07689 A13 2.10096 -0.00010 0.00016 -0.00052 -0.00036 2.10059 A14 2.11120 -0.00020 0.00008 -0.00142 -0.00134 2.10987 A15 2.07091 0.00029 -0.00020 0.00187 0.00167 2.07258 A16 2.09619 0.00002 -0.00052 0.00010 -0.00042 2.09577 A17 2.09003 -0.00006 0.00033 -0.00034 -0.00001 2.09002 A18 2.09696 0.00004 0.00019 0.00023 0.00043 2.09739 A19 2.09459 -0.00001 0.00034 0.00010 0.00043 2.09502 A20 2.09396 0.00005 -0.00000 0.00024 0.00024 2.09419 A21 2.09464 -0.00004 -0.00034 -0.00033 -0.00067 2.09397 A22 2.09394 -0.00004 0.00047 -0.00018 0.00029 2.09423 A23 2.09523 0.00005 -0.00058 0.00036 -0.00021 2.09502 A24 2.09401 -0.00001 0.00010 -0.00018 -0.00008 2.09393 A25 2.10475 -0.00009 -0.00067 -0.00035 -0.00102 2.10373 A26 2.07272 0.00010 -0.00010 0.00065 0.00055 2.07327 A27 2.10570 -0.00001 0.00077 -0.00030 0.00047 2.10616 A28 2.08383 0.00089 -0.01896 0.00421 -0.01516 2.06867 A29 2.12659 -0.00165 0.02103 -0.00848 0.01217 2.13876 A30 2.07216 0.00075 -0.00013 0.00384 0.00351 2.07567 A31 2.10871 -0.00054 0.00188 -0.00337 -0.00140 2.10731 A32 2.09956 -0.00043 0.00215 -0.00496 -0.00286 2.09670 A33 2.07491 0.00097 -0.00403 0.00834 0.00427 2.07918 A34 2.09496 0.00035 -0.00192 0.00197 0.00003 2.09499 A35 2.09166 -0.00035 0.00170 -0.00225 -0.00055 2.09111 A36 2.09656 0.00000 0.00023 0.00030 0.00052 2.09709 A37 2.08635 -0.00020 0.00029 -0.00065 -0.00041 2.08594 A38 2.09888 0.00001 0.00003 -0.00039 -0.00033 2.09854 A39 2.09796 0.00020 -0.00032 0.00104 0.00074 2.09870 A40 2.09988 -0.00011 0.00113 -0.00039 0.00073 2.10061 A41 2.09436 0.00031 -0.00082 0.00222 0.00139 2.09575 A42 2.08895 -0.00020 -0.00029 -0.00182 -0.00212 2.08683 A43 2.10431 -0.00024 -0.00114 -0.00137 -0.00245 2.10186 A44 2.09048 0.00014 0.00144 0.00187 0.00323 2.09371 A45 2.08839 0.00011 -0.00031 -0.00053 -0.00091 2.08748 A46 1.89541 -0.00158 0.00040 -0.01040 -0.01000 1.88542 D1 2.36039 -0.00052 -0.09967 -0.05224 -0.15207 2.20832 D2 -0.86804 0.00039 -0.09773 -0.02508 -0.12309 -0.99112 D3 -1.73365 -0.00080 -0.11152 -0.04694 -0.15827 -1.89192 D4 1.32111 0.00011 -0.10958 -0.01979 -0.12929 1.19182 D5 0.24551 -0.00068 -0.09131 -0.05126 -0.14243 0.10308 D6 -2.98291 0.00023 -0.08937 -0.02410 -0.11345 -3.09636 D7 -0.92111 0.00023 -0.19773 0.01717 -0.18063 -1.10174 D8 2.25849 0.00034 -0.23445 0.03064 -0.20385 2.05464 D9 -3.02768 -0.00065 -0.17414 0.00080 -0.17336 3.08215 D10 0.15193 -0.00054 -0.21086 0.01426 -0.19658 -0.04465 D11 1.22882 -0.00027 -0.19720 0.00832 -0.18885 1.03998 D12 -1.87475 -0.00016 -0.23392 0.02179 -0.21207 -2.08682 D13 -1.07372 0.00057 0.04342 0.03502 0.07852 -0.99520 D14 1.09625 0.00010 0.01367 0.04030 0.05379 1.15005 D15 -3.13046 0.00052 0.02549 0.04085 0.06644 -3.06402 D16 0.12898 0.00043 0.04833 0.00829 0.05670 0.18568 D17 -3.02622 0.00046 0.04493 0.00780 0.05282 -2.97340 D18 -2.92266 -0.00053 0.04748 -0.02018 0.02722 -2.89544 D19 0.20533 -0.00050 0.04408 -0.02066 0.02333 0.22867 D20 3.12338 -0.00004 -0.00765 0.00095 -0.00669 3.11669 D21 -0.00138 0.00004 -0.01039 0.00576 -0.00463 -0.00601 D22 -0.00451 -0.00007 -0.00424 0.00146 -0.00278 -0.00729 D23 -3.12928 0.00001 -0.00697 0.00627 -0.00071 -3.12998 D24 -3.13521 0.00003 0.00440 -0.00066 0.00375 -3.13146 D25 0.01252 -0.00000 0.00594 -0.00114 0.00481 0.01733 D26 -0.00667 0.00005 0.00111 -0.00111 -0.00001 -0.00668 D27 3.14106 0.00003 0.00266 -0.00159 0.00106 -3.14107 D28 0.01099 0.00006 0.00324 0.00043 0.00368 0.01466 D29 -3.13179 0.00005 0.00264 0.00077 0.00341 -3.12838 D30 3.13614 -0.00003 0.00592 -0.00430 0.00162 3.13776 D31 -0.00664 -0.00003 0.00532 -0.00396 0.00136 -0.00529 D32 -0.00632 -0.00003 0.00092 -0.00269 -0.00178 -0.00810 D33 3.13360 -0.00001 -0.00157 0.00076 -0.00081 3.13279 D34 3.13647 -0.00003 0.00152 -0.00303 -0.00151 3.13495 D35 -0.00680 0.00000 -0.00096 0.00042 -0.00055 -0.00735 D36 -0.00482 0.00002 -0.00404 0.00303 -0.00100 -0.00582 D37 3.13856 -0.00000 -0.00335 0.00157 -0.00178 3.13678 D38 3.13845 -0.00001 -0.00155 -0.00042 -0.00197 3.13648 D39 -0.00136 -0.00003 -0.00087 -0.00188 -0.00274 -0.00410 D40 0.01134 -0.00003 0.00301 -0.00112 0.00188 0.01323 D41 -3.13651 -0.00000 0.00143 -0.00063 0.00080 -3.13571 D42 -3.13203 -0.00001 0.00232 0.00033 0.00266 -3.12938 D43 0.00330 0.00002 0.00075 0.00083 0.00157 0.00487 D44 -3.10456 0.00003 -0.02876 0.00323 -0.02482 -3.12938 D45 0.03356 0.00011 -0.02907 0.00788 -0.02061 0.01294 D46 0.00021 -0.00013 0.00790 -0.01009 -0.00224 -0.00203 D47 3.13833 -0.00006 0.00759 -0.00543 0.00196 3.14029 D48 3.10726 -0.00001 0.02529 -0.00492 0.02108 3.12833 D49 -0.02871 0.00008 0.03348 -0.00046 0.03360 0.00490 D50 0.00343 0.00010 -0.01024 0.00845 -0.00184 0.00159 D51 -3.13253 0.00019 -0.00205 0.01290 0.01068 -3.12185 D52 -0.00096 -0.00000 0.00132 0.00039 0.00184 0.00088 D53 3.13823 0.00012 -0.00468 0.00817 0.00349 -3.14146 D54 -3.13912 -0.00007 0.00162 -0.00418 -0.00231 -3.14143 D55 0.00006 0.00005 -0.00439 0.00360 -0.00065 -0.00059 D56 -0.00192 0.00016 -0.00832 0.01102 0.00265 0.00072 D57 3.14091 0.00006 -0.00650 0.00449 -0.00206 3.13885 D58 -3.14110 0.00004 -0.00229 0.00322 0.00099 -3.14011 D59 0.00174 -0.00006 -0.00048 -0.00331 -0.00372 -0.00198 D60 0.00556 -0.00019 0.00600 -0.01266 -0.00672 -0.00116 D61 -3.13883 -0.00016 0.00826 -0.01129 -0.00295 3.14141 D62 -3.13728 -0.00009 0.00419 -0.00613 -0.00201 -3.13929 D63 0.00152 -0.00006 0.00645 -0.00476 0.00176 0.00328 D64 -0.00637 0.00006 0.00336 0.00287 0.00636 -0.00001 D65 3.12960 -0.00003 -0.00482 -0.00157 -0.00611 3.12349 D66 3.13801 0.00003 0.00110 0.00150 0.00260 3.14061 D67 -0.00921 -0.00006 -0.00708 -0.00294 -0.00986 -0.01907 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.677665 0.001800 NO RMS Displacement 0.196450 0.001200 NO Predicted change in Energy=-3.103438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128858 0.354781 -0.254903 2 6 0 0.160884 0.701639 1.256423 3 6 0 1.274279 0.253776 2.130258 4 6 0 2.454181 -0.308710 1.627195 5 6 0 3.477706 -0.683896 2.490674 6 6 0 3.327529 -0.518136 3.863280 7 6 0 2.153061 0.034052 4.375722 8 6 0 1.138905 0.423757 3.516610 9 1 0 0.225784 0.858173 3.901635 10 1 0 2.034296 0.159022 5.444969 11 1 0 4.122555 -0.818487 4.535179 12 1 0 4.390704 -1.106505 2.090196 13 1 0 2.595213 -0.443749 0.563875 14 8 0 -0.737526 1.411180 1.681062 15 6 0 -1.183630 -0.313906 -0.633741 16 6 0 -1.494473 -1.550406 -0.057130 17 6 0 -2.672832 -2.208009 -0.381125 18 6 0 -3.562977 -1.637980 -1.291716 19 6 0 -3.259626 -0.412101 -1.868948 20 6 0 -2.074348 0.247717 -1.541322 21 1 0 -1.842044 1.194781 -2.011284 22 1 0 -3.944345 0.038842 -2.577413 23 1 0 -4.482650 -2.149686 -1.548964 24 1 0 -2.898503 -3.164697 0.074395 25 1 0 -0.811891 -2.007725 0.653538 26 8 0 0.394261 1.571722 -0.948696 27 1 0 -0.268184 2.222268 -0.676339 28 1 0 0.940315 -0.315808 -0.529534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550949 0.000000 3 C 2.647864 1.484526 0.000000 4 C 3.064252 2.533276 1.400583 0.000000 5 C 4.453294 3.800577 2.421615 1.390670 0.000000 6 C 5.287051 4.279158 2.795540 2.409704 1.390711 7 C 5.063887 3.760913 2.421289 2.786137 2.413201 8 C 3.905030 2.478343 1.403279 2.415854 2.783780 9 H 4.188032 2.650634 2.145324 3.391232 3.865719 10 H 6.013116 4.620392 3.402045 3.869171 3.394379 11 H 6.345948 5.362449 3.878926 3.391123 2.148010 12 H 5.079191 4.675034 3.400600 2.144987 1.082842 13 H 2.718631 2.778038 2.164478 1.081099 2.132843 14 O 2.369505 1.221027 2.364047 3.626006 4.776295 15 C 1.520949 2.532148 3.742094 4.283168 5.623781 16 C 2.510788 3.088258 3.963045 4.468851 5.653734 17 C 3.799117 4.379220 5.286503 5.824685 6.956958 18 C 4.321542 5.082713 6.219943 6.818592 8.049097 19 C 3.830806 4.765318 6.082215 6.699351 8.029434 20 C 2.553518 3.609666 4.969290 5.554880 6.924608 21 H 2.770366 3.864301 5.267763 5.827226 7.217810 22 H 4.699453 5.656016 7.031529 7.664246 9.016357 23 H 5.404901 6.128839 7.242619 7.848363 9.046241 24 H 4.654039 5.070069 5.772750 6.262514 7.255951 25 H 2.700317 2.941159 3.412798 3.808134 4.850590 26 O 1.425740 2.382029 3.462857 3.796644 5.140497 27 H 1.955187 2.496394 3.759141 4.373030 5.701530 28 H 1.087923 2.198262 2.740520 2.635018 3.961754 6 7 8 9 10 6 C 0.000000 7 C 1.395307 0.000000 8 C 2.407783 1.385083 0.000000 9 H 3.393600 2.149030 1.082013 0.000000 10 H 2.152379 1.083057 2.142517 2.478186 0.000000 11 H 1.083386 2.152012 3.388631 4.289218 2.478723 12 H 2.149499 3.395813 3.866595 4.948519 4.290539 13 H 3.380517 3.867037 3.404710 4.295328 4.950055 14 O 5.000900 4.184874 2.804502 2.482888 4.839204 15 C 6.373026 6.029038 4.812871 4.891815 6.894159 16 C 6.299754 5.955265 4.858355 4.942910 6.756290 17 C 7.541549 7.137483 6.053748 6.012111 7.855142 18 C 8.677966 8.221231 7.034092 6.896114 8.941007 19 C 8.732714 8.275998 7.003568 6.860125 9.046833 20 C 7.679618 7.275167 5.994886 5.940459 8.105374 21 H 8.010559 7.622466 6.327570 6.273103 8.467261 22 H 9.730000 9.247944 7.945106 7.748506 10.005859 23 H 9.641225 9.159873 7.992780 7.805485 9.834420 24 H 7.753929 7.365576 6.405194 6.371218 8.013906 25 H 5.445742 5.178266 4.232598 4.454243 5.979413 26 O 6.010547 5.814399 4.670255 4.905431 6.750141 27 H 6.406801 6.014486 4.774449 4.802355 6.857756 28 H 5.003652 5.065046 4.117970 4.639402 6.092368 11 12 13 14 15 11 H 0.000000 12 H 2.476449 0.000000 13 H 4.271354 2.447998 0.000000 14 O 6.061170 5.727554 3.974420 0.000000 15 C 7.424819 6.254698 3.966207 2.921171 0.000000 16 C 7.292188 6.280396 4.282040 3.516428 1.399298 17 C 8.501652 7.564012 5.635418 4.593098 2.422635 18 C 9.679446 8.659148 6.541613 5.110573 2.801320 19 C 9.781339 8.642024 6.340250 4.721007 2.417672 20 C 8.744270 7.537821 5.168634 3.677566 1.390145 21 H 9.082173 7.808022 5.385673 3.860078 2.146455 22 H 10.788830 9.621406 7.270929 5.504690 3.394678 23 H 10.622544 9.647182 7.580927 6.094160 3.884746 24 H 8.642832 7.837867 6.150127 5.309411 3.401360 25 H 6.389849 5.472036 3.749989 3.570749 2.159699 26 O 7.048841 5.690284 3.345771 2.867463 2.478817 27 H 7.462218 6.359221 4.104244 2.536826 2.696671 28 H 6.002554 4.403791 1.987611 3.268695 2.126501 16 17 18 19 20 16 C 0.000000 17 C 1.387784 0.000000 18 C 2.410514 1.395159 0.000000 19 C 2.773840 2.404835 1.388523 0.000000 20 C 2.402567 2.781157 2.415403 1.395559 0.000000 21 H 3.387562 3.863497 3.391743 2.147526 1.082478 22 H 3.857384 3.389509 2.147135 1.083565 2.148023 23 H 3.393215 2.154691 1.083429 2.148809 3.398164 24 H 2.143487 1.083364 2.153753 3.388772 3.864498 25 H 1.086328 2.138631 3.389573 3.860099 3.390905 26 O 3.756314 4.900568 5.106817 4.258323 2.863254 27 H 4.015006 5.049439 5.112324 4.160642 2.812343 28 H 2.770486 4.081334 4.754861 4.409400 3.229469 21 22 23 24 25 21 H 0.000000 22 H 2.465029 0.000000 23 H 4.286257 2.477324 0.000000 24 H 4.946838 4.288185 2.484967 0.000000 25 H 4.291683 4.943658 4.283181 2.455187 0.000000 26 O 2.504443 4.881183 6.163884 5.858556 4.102975 27 H 2.305394 4.679272 6.134914 6.041653 4.467329 28 H 3.495566 5.308436 5.814714 4.818447 2.707854 26 27 28 26 O 0.000000 27 H 0.967585 0.000000 28 H 2.009140 2.814933 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556284 0.963422 -0.500220 2 6 0 0.491059 0.576806 0.576369 3 6 0 1.854740 0.124432 0.202807 4 6 0 2.355343 0.221561 -1.101646 5 6 0 3.651886 -0.190936 -1.389370 6 6 0 4.454371 -0.719660 -0.384111 7 6 0 3.962993 -0.828153 0.917295 8 6 0 2.677730 -0.402706 1.209784 9 1 0 2.287418 -0.476668 2.216232 10 1 0 4.586388 -1.244038 1.699236 11 1 0 5.461385 -1.048123 -0.611623 12 1 0 4.033122 -0.100036 -2.398798 13 1 0 1.751548 0.632718 -1.898613 14 8 0 0.164215 0.720721 1.744003 15 6 0 -1.852478 0.192709 -0.302309 16 6 0 -1.826837 -1.200886 -0.425884 17 6 0 -2.985516 -1.948381 -0.268864 18 6 0 -4.194192 -1.311756 0.014473 19 6 0 -4.226879 0.071009 0.136496 20 6 0 -3.060421 0.820721 -0.021278 21 1 0 -3.102942 1.899325 0.059729 22 1 0 -5.160670 0.574859 0.356225 23 1 0 -5.101228 -1.891869 0.135195 24 1 0 -2.948411 -3.026594 -0.367639 25 1 0 -0.893817 -1.711726 -0.646398 26 8 0 -0.694620 2.380728 -0.430652 27 1 0 -0.950046 2.612631 0.473339 28 1 0 -0.192600 0.758836 -1.504936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2455476 0.2773599 0.2625436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.6511394563 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.991478 0.130134 0.001583 -0.005909 Ang= 14.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2235 303. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1934 1140. Error on total polarization charges = 0.01827 SCF Done: E(RB3LYP) = -691.368208441 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213485 0.002158765 0.000795502 2 6 -0.001695275 0.001321608 -0.001207856 3 6 0.000355744 -0.001178201 0.000338160 4 6 0.000140843 -0.000296104 0.000191823 5 6 -0.000230690 0.000122125 -0.000221967 6 6 -0.000140780 0.000083480 0.000180380 7 6 0.000250152 -0.000019509 0.000173568 8 6 -0.000220352 -0.000028328 -0.000325484 9 1 0.000004031 0.000048063 0.000056883 10 1 -0.000005472 0.000036999 0.000015910 11 1 -0.000024073 -0.000016629 -0.000012105 12 1 -0.000029441 -0.000038235 -0.000011345 13 1 -0.000002940 0.000061891 -0.000020663 14 8 0.000969943 -0.000382527 0.000443430 15 6 0.001210381 -0.002500547 0.002041164 16 6 0.000533564 -0.000485304 0.000547415 17 6 -0.001219237 0.000281259 -0.000842658 18 6 0.000220490 -0.000877607 0.000619769 19 6 0.000421569 0.001054784 0.000039382 20 6 -0.000140763 0.000547762 -0.000840236 21 1 -0.000132170 0.000079854 -0.000076901 22 1 0.000116743 -0.000001635 -0.000161343 23 1 0.000012260 -0.000008486 0.000126143 24 1 -0.000023834 -0.000100063 -0.000010333 25 1 -0.000090867 0.000551835 -0.000822538 26 8 -0.001033230 -0.001503188 -0.001987664 27 1 0.000459077 0.000184372 0.000764262 28 1 0.000507812 0.000903565 0.000207303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500547 RMS 0.000721484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346945 RMS 0.000452874 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.07D-04 DEPred=-3.10D-04 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 2.0182D+00 1.8061D+00 Trust test= 1.96D+00 RLast= 6.02D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 -1 0 0 Eigenvalues --- -0.00790 0.00040 0.00771 0.00952 0.01535 Eigenvalues --- 0.01707 0.01774 0.02059 0.02132 0.02159 Eigenvalues --- 0.02165 0.02169 0.02180 0.02188 0.02192 Eigenvalues --- 0.02197 0.02199 0.02200 0.02202 0.02209 Eigenvalues --- 0.02215 0.02225 0.03054 0.05372 0.06123 Eigenvalues --- 0.08027 0.13183 0.15662 0.15912 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16082 0.16433 0.20518 0.21459 Eigenvalues --- 0.21948 0.22000 0.22007 0.22152 0.22880 Eigenvalues --- 0.23608 0.24529 0.24852 0.26817 0.27999 Eigenvalues --- 0.31909 0.34382 0.34692 0.35517 0.35572 Eigenvalues --- 0.35573 0.35581 0.35585 0.35598 0.35615 Eigenvalues --- 0.35634 0.35745 0.36289 0.39717 0.41876 Eigenvalues --- 0.42309 0.42524 0.42637 0.45855 0.46034 Eigenvalues --- 0.46191 0.46416 0.46782 0.47005 0.47090 Eigenvalues --- 0.47693 0.54272 0.96100 Use linear search instead of GDIIS. RFO step: Lambda=-8.21584256D-03 EMin=-7.90338607D-03 I= 1 Eig= -7.90D-03 Dot1= 9.48D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.48D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.96D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15773242 RMS(Int)= 0.00826140 Iteration 2 RMS(Cart)= 0.02426854 RMS(Int)= 0.00025485 Iteration 3 RMS(Cart)= 0.00028919 RMS(Int)= 0.00020092 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93087 -0.00047 0.00000 0.01448 0.01448 2.94535 R2 2.87418 -0.00029 0.00000 -0.00119 -0.00119 2.87299 R3 2.69426 -0.00064 0.00000 0.01824 0.01824 2.71250 R4 2.05588 -0.00023 0.00000 -0.00812 -0.00812 2.04776 R5 2.80535 0.00066 0.00000 0.01049 0.01049 2.81583 R6 2.30741 -0.00078 0.00000 -0.00649 -0.00649 2.30091 R7 2.64672 -0.00007 0.00000 0.00327 0.00327 2.64999 R8 2.65181 -0.00007 0.00000 0.00114 0.00115 2.65296 R9 2.62799 -0.00024 0.00000 -0.00035 -0.00035 2.62763 R10 2.04298 0.00001 0.00000 -0.00200 -0.00200 2.04098 R11 2.62806 0.00018 0.00000 -0.00019 -0.00019 2.62787 R12 2.04628 -0.00000 0.00000 -0.00058 -0.00058 2.04569 R13 2.63675 -0.00017 0.00000 -0.00214 -0.00215 2.63460 R14 2.04730 -0.00002 0.00000 -0.00026 -0.00026 2.04704 R15 2.61743 0.00013 0.00000 0.00212 0.00213 2.61956 R16 2.04668 0.00002 0.00000 0.00004 0.00004 2.04673 R17 2.04471 0.00004 0.00000 -0.00064 -0.00064 2.04407 R18 2.64429 -0.00020 0.00000 0.00978 0.00987 2.65416 R19 2.62699 0.00077 0.00000 0.01236 0.01243 2.63943 R20 2.62253 0.00090 0.00000 0.01321 0.01323 2.63576 R21 2.05286 -0.00083 0.00000 -0.01587 -0.01587 2.03699 R22 2.63647 -0.00058 0.00000 -0.01615 -0.01623 2.62024 R23 2.04726 0.00009 0.00000 0.00056 0.00056 2.04782 R24 2.62393 0.00073 0.00000 0.00963 0.00954 2.63347 R25 2.04738 -0.00004 0.00000 -0.00048 -0.00048 2.04690 R26 2.63722 -0.00061 0.00000 -0.01211 -0.01214 2.62508 R27 2.04764 0.00003 0.00000 -0.00018 -0.00018 2.04746 R28 2.04559 0.00007 0.00000 0.00340 0.00340 2.04899 R29 1.82847 0.00002 0.00000 0.00122 0.00122 1.82970 A1 1.93784 -0.00038 0.00000 0.01364 0.01367 1.95151 A2 1.85402 0.00166 0.00000 0.00924 0.00918 1.86320 A3 1.94812 -0.00034 0.00000 0.00989 0.00993 1.95805 A4 1.99840 -0.00093 0.00000 -0.00486 -0.00503 1.99337 A5 1.88575 0.00041 0.00000 -0.03286 -0.03289 1.85286 A6 1.83842 -0.00046 0.00000 0.00576 0.00551 1.84393 A7 2.11953 -0.00067 0.00000 0.01907 0.01836 2.13789 A8 2.04166 0.00125 0.00000 0.00261 0.00184 2.04350 A9 2.12051 -0.00056 0.00000 -0.02531 -0.02597 2.09453 A10 2.14309 0.00039 0.00000 0.01449 0.01448 2.15757 A11 2.06307 -0.00046 0.00000 -0.00802 -0.00802 2.05505 A12 2.07689 0.00006 0.00000 -0.00640 -0.00640 2.07049 A13 2.10059 -0.00009 0.00000 0.00138 0.00134 2.10193 A14 2.10987 0.00001 0.00000 0.01007 0.01003 2.11990 A15 2.07258 0.00007 0.00000 -0.01119 -0.01122 2.06135 A16 2.09577 0.00009 0.00000 0.00225 0.00223 2.09801 A17 2.09002 -0.00007 0.00000 0.00055 0.00056 2.09058 A18 2.09739 -0.00003 0.00000 -0.00280 -0.00279 2.09459 A19 2.09502 0.00001 0.00000 -0.00039 -0.00042 2.09460 A20 2.09419 -0.00001 0.00000 -0.00174 -0.00175 2.09244 A21 2.09397 -0.00000 0.00000 0.00213 0.00212 2.09609 A22 2.09423 -0.00013 0.00000 -0.00262 -0.00263 2.09161 A23 2.09502 0.00008 0.00000 0.00061 0.00061 2.09563 A24 2.09393 0.00005 0.00000 0.00201 0.00201 2.09594 A25 2.10373 0.00005 0.00000 0.00600 0.00599 2.10972 A26 2.07327 0.00003 0.00000 -0.00314 -0.00315 2.07012 A27 2.10616 -0.00008 0.00000 -0.00280 -0.00281 2.10335 A28 2.06867 0.00221 0.00000 0.02707 0.02661 2.09528 A29 2.13876 -0.00235 0.00000 -0.01190 -0.01232 2.12643 A30 2.07567 0.00014 0.00000 -0.01459 -0.01461 2.06106 A31 2.10731 -0.00034 0.00000 0.00895 0.00896 2.11626 A32 2.09670 -0.00029 0.00000 0.00612 0.00577 2.10247 A33 2.07918 0.00063 0.00000 -0.01505 -0.01536 2.06382 A34 2.09499 0.00016 0.00000 -0.00725 -0.00744 2.08755 A35 2.09111 -0.00005 0.00000 0.01204 0.01177 2.10288 A36 2.09709 -0.00011 0.00000 -0.00482 -0.00508 2.09201 A37 2.08594 0.00007 0.00000 0.00634 0.00621 2.09215 A38 2.09854 -0.00012 0.00000 -0.00323 -0.00324 2.09530 A39 2.09870 0.00006 0.00000 -0.00305 -0.00307 2.09563 A40 2.10061 -0.00005 0.00000 -0.00027 -0.00039 2.10023 A41 2.09575 0.00011 0.00000 -0.00663 -0.00670 2.08905 A42 2.08683 -0.00007 0.00000 0.00693 0.00685 2.09368 A43 2.10186 0.00003 0.00000 0.00686 0.00671 2.10857 A44 2.09371 0.00014 0.00000 0.00487 0.00449 2.09820 A45 2.08748 -0.00016 0.00000 -0.01102 -0.01138 2.07610 A46 1.88542 -0.00026 0.00000 0.06104 0.06104 1.94645 D1 2.20832 -0.00068 0.00000 -0.18893 -0.18875 2.01957 D2 -0.99112 -0.00026 0.00000 -0.26006 -0.26032 -1.25144 D3 -1.89192 -0.00095 0.00000 -0.18020 -0.17995 -2.07187 D4 1.19182 -0.00053 0.00000 -0.25133 -0.25152 0.94030 D5 0.10308 -0.00071 0.00000 -0.16321 -0.16298 -0.05990 D6 -3.09636 -0.00030 0.00000 -0.23434 -0.23454 2.95228 D7 -1.10174 0.00035 0.00000 0.06338 0.06354 -1.03820 D8 2.05464 0.00040 0.00000 0.01715 0.01705 2.07169 D9 3.08215 -0.00089 0.00000 0.04448 0.04471 3.12686 D10 -0.04465 -0.00083 0.00000 -0.00175 -0.00178 -0.04643 D11 1.03998 -0.00004 0.00000 0.06244 0.06245 1.10243 D12 -2.08682 0.00002 0.00000 0.01622 0.01596 -2.07087 D13 -0.99520 0.00053 0.00000 0.07047 0.07052 -0.92468 D14 1.15005 0.00067 0.00000 0.09146 0.09147 1.24152 D15 -3.06402 0.00036 0.00000 0.05205 0.05198 -3.01204 D16 0.18568 0.00007 0.00000 -0.09319 -0.09285 0.09283 D17 -2.97340 0.00011 0.00000 -0.08895 -0.08857 -3.06197 D18 -2.89544 -0.00043 0.00000 -0.01986 -0.02023 -2.91567 D19 0.22867 -0.00039 0.00000 -0.01561 -0.01595 0.21271 D20 3.11669 0.00003 0.00000 0.01372 0.01376 3.13045 D21 -0.00601 0.00004 0.00000 -0.00282 -0.00289 -0.00890 D22 -0.00729 -0.00001 0.00000 0.00945 0.00946 0.00217 D23 -3.12998 0.00000 0.00000 -0.00709 -0.00719 -3.13717 D24 -3.13146 0.00000 0.00000 -0.00227 -0.00228 -3.13374 D25 0.01733 -0.00005 0.00000 -0.01012 -0.01011 0.00722 D26 -0.00668 0.00005 0.00000 0.00202 0.00200 -0.00468 D27 -3.14107 -0.00001 0.00000 -0.00582 -0.00583 3.13629 D28 0.01466 -0.00002 0.00000 -0.01588 -0.01588 -0.00121 D29 -3.12838 -0.00002 0.00000 -0.01635 -0.01634 3.13846 D30 3.13776 -0.00003 0.00000 0.00054 0.00044 3.13820 D31 -0.00529 -0.00003 0.00000 0.00006 -0.00002 -0.00530 D32 -0.00810 0.00001 0.00000 0.01080 0.01077 0.00267 D33 3.13279 0.00000 0.00000 0.00073 0.00073 3.13352 D34 3.13495 0.00001 0.00000 0.01128 0.01123 -3.13700 D35 -0.00735 0.00001 0.00000 0.00120 0.00119 -0.00616 D36 -0.00582 0.00003 0.00000 0.00069 0.00069 -0.00513 D37 3.13678 0.00001 0.00000 0.00284 0.00285 3.13963 D38 3.13648 0.00004 0.00000 0.01076 0.01075 -3.13596 D39 -0.00410 0.00002 0.00000 0.01291 0.01291 0.00881 D40 0.01323 -0.00006 0.00000 -0.00706 -0.00704 0.00618 D41 -3.13571 -0.00000 0.00000 0.00093 0.00094 -3.13477 D42 -3.12938 -0.00004 0.00000 -0.00921 -0.00920 -3.13858 D43 0.00487 0.00002 0.00000 -0.00122 -0.00122 0.00366 D44 -3.12938 -0.00006 0.00000 -0.03694 -0.03730 3.11651 D45 0.01294 -0.00015 0.00000 -0.07635 -0.07684 -0.06389 D46 -0.00203 -0.00014 0.00000 0.00759 0.00747 0.00545 D47 3.14029 -0.00022 0.00000 -0.03182 -0.03206 3.10823 D48 3.12833 0.00012 0.00000 0.04816 0.04756 -3.10729 D49 0.00490 0.00001 0.00000 0.00259 0.00195 0.00685 D50 0.00159 0.00016 0.00000 0.00142 0.00161 0.00320 D51 -3.12185 0.00006 0.00000 -0.04415 -0.04400 3.11734 D52 0.00088 0.00003 0.00000 0.00710 0.00706 0.00794 D53 -3.14146 -0.00000 0.00000 -0.03380 -0.03387 3.10786 D54 -3.14143 0.00011 0.00000 0.04612 0.04576 -3.09567 D55 -0.00059 0.00008 0.00000 0.00523 0.00483 0.00424 D56 0.00072 0.00006 0.00000 -0.03070 -0.03061 -0.02989 D57 3.13885 0.00002 0.00000 -0.01111 -0.01094 3.12791 D58 -3.14011 0.00009 0.00000 0.01033 0.01005 -3.13006 D59 -0.00198 0.00006 0.00000 0.02992 0.02972 0.02774 D60 -0.00116 -0.00004 0.00000 0.03978 0.03983 0.03867 D61 3.14141 -0.00012 0.00000 0.01540 0.01547 -3.12630 D62 -3.13929 -0.00000 0.00000 0.02018 0.02016 -3.11913 D63 0.00328 -0.00008 0.00000 -0.00420 -0.00421 -0.00092 D64 -0.00001 -0.00007 0.00000 -0.02529 -0.02526 -0.02526 D65 3.12349 0.00004 0.00000 0.02028 0.01994 -3.13975 D66 3.14061 0.00000 0.00000 -0.00105 -0.00084 3.13978 D67 -0.01907 0.00011 0.00000 0.04452 0.04436 0.02529 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.726299 0.001800 NO RMS Displacement 0.176483 0.001200 NO Predicted change in Energy=-2.369133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113515 0.529339 -0.292452 2 6 0 0.185097 0.833198 1.234575 3 6 0 1.259857 0.286497 2.109976 4 6 0 2.351520 -0.451576 1.630384 5 6 0 3.324639 -0.919630 2.506402 6 6 0 3.224076 -0.657954 3.868462 7 6 0 2.143525 0.073013 4.360206 8 6 0 1.174231 0.542738 3.487621 9 1 0 0.334652 1.116343 3.856550 10 1 0 2.063300 0.275814 5.421102 11 1 0 3.981169 -1.031477 4.547222 12 1 0 4.161429 -1.490846 2.125121 13 1 0 2.464959 -0.671692 0.579115 14 8 0 -0.598655 1.655102 1.673590 15 6 0 -1.132832 -0.263151 -0.652940 16 6 0 -1.357443 -1.522732 -0.073556 17 6 0 -2.506604 -2.258102 -0.363529 18 6 0 -3.443744 -1.744579 -1.247068 19 6 0 -3.249271 -0.484869 -1.810410 20 6 0 -2.098766 0.240278 -1.527224 21 1 0 -1.971267 1.218870 -1.976405 22 1 0 -3.990375 -0.080371 -2.489421 23 1 0 -4.332596 -2.315151 -1.487179 24 1 0 -2.652597 -3.242155 0.066173 25 1 0 -0.623128 -1.961278 0.582487 26 8 0 0.226659 1.789271 -0.970779 27 1 0 -0.421524 2.429085 -0.642188 28 1 0 0.955671 -0.062076 -0.631939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558610 0.000000 3 C 2.672964 1.490074 0.000000 4 C 3.109366 2.549647 1.402315 0.000000 5 C 4.499379 3.814011 2.423885 1.390484 0.000000 6 C 5.329021 4.289090 2.800431 2.411004 1.390609 7 C 5.096705 3.766018 2.426928 2.787541 2.411837 8 C 3.926099 2.477695 1.403886 2.413296 2.779490 9 H 4.196152 2.641456 2.143635 3.388501 3.861102 10 H 6.042403 4.622265 3.407226 3.870622 3.393455 11 H 6.388845 5.372226 3.883653 3.391164 2.146739 12 H 5.129466 4.691000 3.402689 2.144906 1.082534 13 H 2.780539 2.809288 2.171159 1.080039 2.124843 14 O 2.374837 1.217590 2.348953 3.625395 4.766031 15 C 1.520320 2.549829 3.696049 4.170105 5.502859 16 C 2.534291 3.105003 3.858936 4.219856 5.379759 17 C 3.826213 4.399469 5.174885 5.553430 6.635616 18 C 4.328521 5.096270 6.125265 6.598232 7.783321 19 C 3.826375 4.775365 6.024672 6.573357 7.876559 20 C 2.549982 3.632508 4.950931 5.500381 6.857758 21 H 2.767213 3.887035 5.292258 5.872461 7.260535 22 H 4.694713 5.668978 6.989562 7.571671 8.897867 23 H 5.411691 6.142442 7.140282 7.607201 8.748109 24 H 4.690859 5.101585 5.651178 5.939299 6.861209 25 H 2.740681 2.981198 3.306259 3.496543 4.513462 26 O 1.435394 2.404035 3.580067 4.037632 5.387616 27 H 2.004399 2.537140 3.871968 4.599191 5.929692 28 H 1.083628 2.208885 2.780671 2.686672 4.024499 6 7 8 9 10 6 C 0.000000 7 C 1.394172 0.000000 8 C 2.405943 1.386209 0.000000 9 H 3.390729 2.148075 1.081677 0.000000 10 H 2.151747 1.083081 2.144770 2.478413 0.000000 11 H 1.083247 2.152163 3.388186 4.288035 2.480100 12 H 2.147458 3.393110 3.862023 4.943633 4.287974 13 H 3.375833 3.867112 3.405910 4.298472 4.950145 14 O 4.978048 4.152164 2.769691 2.434469 4.799196 15 C 6.291391 5.998262 4.807935 4.938827 6.884746 16 C 6.105544 5.870385 4.832962 5.027289 6.717702 17 C 7.301432 7.026483 6.018688 6.104808 7.795300 18 C 8.474032 8.121744 6.998199 6.964773 8.881104 19 C 8.613000 8.214011 6.978000 6.893680 9.005377 20 C 7.632359 7.258570 5.996054 5.972775 8.099586 21 H 8.042172 7.641802 6.340891 6.273049 8.478809 22 H 9.633513 9.195958 7.923790 7.772344 9.967458 23 H 9.409170 9.046291 7.952440 7.881230 9.764472 24 H 7.461286 7.240984 6.377800 6.502855 7.955568 25 H 5.224678 5.105278 4.235611 4.594407 5.969394 26 O 6.196101 5.919401 4.725364 4.875202 6.820552 27 H 6.570097 6.095448 4.812490 4.746971 6.897420 28 H 5.074873 5.133299 4.169453 4.681973 6.162817 11 12 13 14 15 11 H 0.000000 12 H 2.471859 0.000000 13 H 4.263122 2.437039 0.000000 14 O 6.037405 5.723572 3.999697 0.000000 15 C 7.333827 6.103610 3.824783 3.062316 0.000000 16 C 7.077690 5.940803 3.970013 3.704984 1.404522 17 C 8.228686 7.158542 5.302991 4.806588 2.439434 18 C 9.445191 8.323142 6.276846 5.308729 2.808546 19 C 9.643522 8.450969 6.196544 4.872730 2.422439 20 C 8.688030 7.451608 5.108419 3.807528 1.396725 21 H 9.113357 7.859710 5.457565 3.923879 2.156599 22 H 10.675413 9.472874 7.171953 5.643251 3.401709 23 H 10.352801 9.266965 7.292275 6.300451 3.891677 24 H 8.305044 7.330573 5.749763 5.548477 3.420713 25 H 6.146804 5.049060 3.346539 3.777473 2.160952 26 O 7.245778 5.985497 3.669945 2.773415 2.482271 27 H 7.634734 6.635309 4.408876 2.448112 2.784638 28 H 6.075943 4.463143 2.028850 3.268041 2.098265 16 17 18 19 20 16 C 0.000000 17 C 1.394784 0.000000 18 C 2.403954 1.386571 0.000000 19 C 2.769988 2.406112 1.393572 0.000000 20 C 2.402274 2.786113 2.413942 1.389135 0.000000 21 H 3.393229 3.870051 3.388533 2.136253 1.084279 22 H 3.853458 3.385780 2.147518 1.083471 2.146351 23 H 3.387889 2.144782 1.083173 2.151280 3.394381 24 H 2.157166 1.083659 2.143186 3.388246 3.869494 25 H 1.077930 2.128505 3.368991 3.847384 3.387512 26 O 3.779385 4.921454 5.102577 4.237780 2.848967 27 H 4.100750 5.137600 5.188369 4.225166 2.896085 28 H 2.792097 4.108762 4.750163 4.387378 3.197270 21 22 23 24 25 21 H 0.000000 22 H 2.455201 0.000000 23 H 4.278379 2.473024 0.000000 24 H 4.953492 4.279905 2.468731 0.000000 25 H 4.298692 4.930799 4.262499 2.454786 0.000000 26 O 2.483449 4.856461 6.156278 5.889026 4.147455 27 H 2.376228 4.737757 6.206309 6.135343 4.562429 28 H 3.466321 5.283365 5.811502 4.860027 2.752163 26 27 28 26 O 0.000000 27 H 0.968233 0.000000 28 H 2.018355 2.846516 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601559 0.950781 -0.686529 2 6 0 0.499564 0.824362 0.409287 3 6 0 1.830046 0.209869 0.139959 4 6 0 2.249729 -0.206936 -1.131507 5 6 0 3.512557 -0.760927 -1.309844 6 6 0 4.372549 -0.905347 -0.226630 7 6 0 3.968566 -0.497140 1.043756 8 6 0 2.711006 0.058012 1.222431 9 1 0 2.388817 0.384217 2.202130 10 1 0 4.636915 -0.610856 1.888411 11 1 0 5.352343 -1.344489 -0.370093 12 1 0 3.824636 -1.081808 -2.295502 13 1 0 1.610804 -0.107758 -1.996621 14 8 0 0.287411 1.374776 1.474445 15 6 0 -1.832648 0.125353 -0.348209 16 6 0 -1.722230 -1.264196 -0.176033 17 6 0 -2.829372 -2.041509 0.163740 18 6 0 -4.066655 -1.437227 0.326689 19 6 0 -4.188576 -0.056196 0.185509 20 6 0 -3.085886 0.713477 -0.162876 21 1 0 -3.205727 1.786269 -0.264946 22 1 0 -5.153999 0.414669 0.327476 23 1 0 -4.933747 -2.035749 0.578060 24 1 0 -2.736693 -3.116628 0.262968 25 1 0 -0.780191 -1.761965 -0.339497 26 8 0 -0.860399 2.352773 -0.853189 27 1 0 -1.062452 2.779638 -0.007945 28 1 0 -0.259348 0.599809 -1.652945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1526977 0.2865860 0.2650106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.6235461864 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.22D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.991783 0.127607 -0.006181 -0.006705 Ang= 14.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14599308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1434 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1854 459. Error on total polarization charges = 0.01838 SCF Done: E(RB3LYP) = -691.367145318 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004658211 0.007590597 0.000566995 2 6 0.008692697 0.006486106 -0.003230595 3 6 0.000049656 -0.005437560 -0.000529723 4 6 -0.001503653 -0.000896219 0.000322736 5 6 0.000096557 0.000727618 0.000394192 6 6 -0.000002909 -0.001111486 0.000071444 7 6 -0.000242551 0.000790910 -0.001118300 8 6 -0.000260482 0.000247701 0.000414426 9 1 -0.000243117 -0.000188078 0.000174689 10 1 -0.000285321 0.000011843 -0.000079486 11 1 0.000135426 0.000243006 0.000154673 12 1 0.000227323 0.000163857 -0.000383725 13 1 -0.001175585 0.000483113 -0.001376651 14 8 -0.006307322 -0.000466942 -0.001078336 15 6 -0.010285044 -0.002880342 0.004390990 16 6 -0.000841006 0.000822239 -0.004592413 17 6 0.006393889 0.001778486 -0.002261215 18 6 -0.005555728 0.003525068 -0.001402058 19 6 -0.000747457 -0.006002117 -0.001514770 20 6 0.001526340 0.005311000 0.002846962 21 1 0.001574091 -0.001445413 0.000344897 22 1 0.000362306 0.000592976 -0.000095392 23 1 -0.000498457 0.000122258 -0.000072145 24 1 0.000938489 0.000815102 0.001387437 25 1 0.003639698 0.000075566 0.004123220 26 8 0.003712949 -0.008100121 -0.003025141 27 1 -0.000840457 -0.005900996 0.004816618 28 1 0.006097880 0.002641828 0.000750670 ------------------------------------------------------------------- Cartesian Forces: Max 0.010285044 RMS 0.003179274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013565327 RMS 0.002433934 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 1 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00333 0.00837 0.01016 0.01555 Eigenvalues --- 0.01705 0.02060 0.02119 0.02140 0.02163 Eigenvalues --- 0.02164 0.02179 0.02181 0.02191 0.02197 Eigenvalues --- 0.02199 0.02201 0.02202 0.02204 0.02210 Eigenvalues --- 0.02225 0.02303 0.03403 0.05658 0.06165 Eigenvalues --- 0.08508 0.15621 0.15904 0.15975 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16082 0.16509 0.18003 0.20567 0.21950 Eigenvalues --- 0.21991 0.22005 0.22023 0.22705 0.23537 Eigenvalues --- 0.23999 0.24592 0.26229 0.27791 0.28447 Eigenvalues --- 0.31910 0.34400 0.35467 0.35568 0.35572 Eigenvalues --- 0.35579 0.35585 0.35594 0.35615 0.35633 Eigenvalues --- 0.35740 0.36062 0.36312 0.41789 0.42299 Eigenvalues --- 0.42520 0.42647 0.45013 0.45863 0.46122 Eigenvalues --- 0.46197 0.46781 0.47003 0.47086 0.47668 Eigenvalues --- 0.48691 0.54504 0.96454 RFO step: Lambda=-1.29947465D-03 EMin= 3.43804859D-04 Quartic linear search produced a step of -0.76650. Iteration 1 RMS(Cart)= 0.15746873 RMS(Int)= 0.00813633 Iteration 2 RMS(Cart)= 0.02321417 RMS(Int)= 0.00021835 Iteration 3 RMS(Cart)= 0.00030829 RMS(Int)= 0.00015121 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94535 -0.00597 -0.01110 0.00105 -0.01004 2.93530 R2 2.87299 0.00070 0.00091 0.00396 0.00487 2.87786 R3 2.71250 -0.01291 -0.01398 -0.00563 -0.01961 2.69289 R4 2.04776 0.00306 0.00622 -0.00291 0.00331 2.05107 R5 2.81583 -0.00164 -0.00804 0.00215 -0.00589 2.80995 R6 2.30091 0.00336 0.00498 -0.00068 0.00430 2.30521 R7 2.64999 -0.00207 -0.00251 0.00062 -0.00189 2.64810 R8 2.65296 -0.00064 -0.00088 0.00066 -0.00023 2.65273 R9 2.62763 -0.00008 0.00027 -0.00042 -0.00015 2.62748 R10 2.04098 0.00112 0.00154 -0.00063 0.00090 2.04188 R11 2.62787 0.00032 0.00015 0.00000 0.00015 2.62802 R12 2.04569 0.00022 0.00045 -0.00014 0.00031 2.04600 R13 2.63460 0.00082 0.00164 -0.00041 0.00124 2.63584 R14 2.04704 0.00011 0.00020 -0.00008 0.00012 2.04716 R15 2.61956 -0.00085 -0.00163 0.00008 -0.00155 2.61800 R16 2.04673 -0.00005 -0.00003 0.00002 -0.00002 2.04671 R17 2.04407 0.00015 0.00049 -0.00011 0.00038 2.04445 R18 2.65416 -0.00612 -0.00757 0.00241 -0.00520 2.64896 R19 2.63943 -0.00212 -0.00953 0.00144 -0.00812 2.63131 R20 2.63576 -0.00306 -0.01014 0.00251 -0.00765 2.62811 R21 2.03699 0.00496 0.01217 -0.00318 0.00898 2.04597 R22 2.62024 0.00506 0.01244 -0.00163 0.01084 2.63108 R23 2.04782 -0.00032 -0.00043 0.00029 -0.00014 2.04768 R24 2.63347 -0.00213 -0.00731 0.00162 -0.00565 2.62782 R25 2.04690 0.00036 0.00037 -0.00017 0.00020 2.04710 R26 2.62508 0.00270 0.00930 -0.00148 0.00784 2.63292 R27 2.04746 0.00003 0.00014 0.00009 0.00022 2.04768 R28 2.04899 -0.00126 -0.00261 0.00036 -0.00225 2.04674 R29 1.82970 -0.00170 -0.00094 0.00035 -0.00059 1.82910 A1 1.95151 -0.00412 -0.01047 -0.02211 -0.03261 1.91890 A2 1.86320 0.00318 -0.00703 0.02368 0.01660 1.87980 A3 1.95805 -0.00123 -0.00761 0.00003 -0.00753 1.95052 A4 1.99337 -0.00034 0.00386 -0.00613 -0.00213 1.99124 A5 1.85286 0.00478 0.02521 -0.00221 0.02290 1.87575 A6 1.84393 -0.00232 -0.00422 0.00792 0.00384 1.84777 A7 2.13789 -0.00594 -0.01407 0.01252 -0.00233 2.13555 A8 2.04350 -0.00099 -0.00141 -0.00648 -0.00868 2.03481 A9 2.09453 0.00731 0.01991 -0.00133 0.01780 2.11233 A10 2.15757 -0.00376 -0.01110 0.00500 -0.00610 2.15148 A11 2.05505 0.00201 0.00615 -0.00421 0.00194 2.05699 A12 2.07049 0.00175 0.00491 -0.00078 0.00413 2.07461 A13 2.10193 -0.00029 -0.00102 -0.00023 -0.00125 2.10068 A14 2.11990 -0.00139 -0.00769 0.00089 -0.00679 2.11311 A15 2.06135 0.00168 0.00860 -0.00065 0.00796 2.06931 A16 2.09801 -0.00045 -0.00171 0.00062 -0.00109 2.09692 A17 2.09058 -0.00007 -0.00043 -0.00029 -0.00072 2.08986 A18 2.09459 0.00052 0.00214 -0.00033 0.00181 2.09640 A19 2.09460 -0.00019 0.00032 0.00014 0.00047 2.09508 A20 2.09244 0.00025 0.00134 -0.00013 0.00122 2.09366 A21 2.09609 -0.00006 -0.00163 -0.00002 -0.00164 2.09445 A22 2.09161 0.00037 0.00201 -0.00069 0.00133 2.09293 A23 2.09563 0.00008 -0.00047 0.00036 -0.00011 2.09552 A24 2.09594 -0.00045 -0.00154 0.00033 -0.00121 2.09473 A25 2.10972 -0.00119 -0.00459 0.00094 -0.00364 2.10608 A26 2.07012 0.00069 0.00242 -0.00008 0.00234 2.07246 A27 2.10335 0.00050 0.00216 -0.00087 0.00130 2.10465 A28 2.09528 -0.00296 -0.02039 0.00740 -0.01268 2.08260 A29 2.12643 -0.00072 0.00945 -0.00860 0.00113 2.12757 A30 2.06106 0.00370 0.01120 0.00040 0.01168 2.07273 A31 2.11626 -0.00200 -0.00687 -0.00159 -0.00852 2.10775 A32 2.10247 -0.00073 -0.00442 -0.00338 -0.00769 2.09478 A33 2.06382 0.00276 0.01177 0.00490 0.01679 2.08061 A34 2.08755 0.00212 0.00570 0.00047 0.00619 2.09374 A35 2.10288 -0.00264 -0.00902 0.00047 -0.00844 2.09444 A36 2.09201 0.00056 0.00389 -0.00110 0.00290 2.09491 A37 2.09215 -0.00203 -0.00476 0.00070 -0.00409 2.08806 A38 2.09530 0.00132 0.00249 -0.00124 0.00124 2.09654 A39 2.09563 0.00072 0.00235 0.00061 0.00296 2.09858 A40 2.10023 -0.00079 0.00030 0.00009 0.00039 2.10061 A41 2.08905 0.00111 0.00514 0.00090 0.00607 2.09512 A42 2.09368 -0.00031 -0.00525 -0.00103 -0.00624 2.08743 A43 2.10857 -0.00096 -0.00514 0.00010 -0.00513 2.10344 A44 2.09820 -0.00094 -0.00345 0.00398 0.00059 2.09879 A45 2.07610 0.00192 0.00872 -0.00398 0.00480 2.08090 A46 1.94645 -0.01357 -0.04678 -0.00357 -0.05035 1.89610 D1 2.01957 -0.00146 0.14468 -0.22462 -0.07966 1.93991 D2 -1.25144 0.00245 0.19954 -0.18307 0.01652 -1.23492 D3 -2.07187 -0.00234 0.13793 -0.23011 -0.09211 -2.16398 D4 0.94030 0.00158 0.19279 -0.18856 0.00407 0.94437 D5 -0.05990 -0.00388 0.12492 -0.20654 -0.08163 -0.14153 D6 2.95228 0.00003 0.17978 -0.16500 0.01455 2.96683 D7 -1.03820 -0.00024 -0.04870 -0.17595 -0.22463 -1.26283 D8 2.07169 0.00070 -0.01307 -0.20618 -0.21900 1.85269 D9 3.12686 -0.00103 -0.03427 -0.18571 -0.22020 2.90666 D10 -0.04643 -0.00009 0.00136 -0.21595 -0.21458 -0.26101 D11 1.10243 -0.00107 -0.04787 -0.19066 -0.23866 0.86376 D12 -2.07087 -0.00014 -0.01223 -0.22089 -0.23304 -2.30391 D13 -0.92468 0.00123 -0.05405 0.13308 0.07907 -0.84561 D14 1.24152 -0.00191 -0.07011 0.11827 0.04813 1.28965 D15 -3.01204 0.00225 -0.03984 0.11736 0.07750 -2.93454 D16 0.09283 0.00139 0.07117 0.03807 0.10941 0.20224 D17 -3.06197 0.00148 0.06789 0.03848 0.10653 -2.95544 D18 -2.91567 -0.00201 0.01551 -0.00433 0.01101 -2.90466 D19 0.21271 -0.00192 0.01223 -0.00392 0.00813 0.22084 D20 3.13045 -0.00033 -0.01054 -0.00082 -0.01138 3.11906 D21 -0.00890 0.00004 0.00221 -0.00172 0.00051 -0.00839 D22 0.00217 -0.00042 -0.00725 -0.00121 -0.00846 -0.00629 D23 -3.13717 -0.00005 0.00551 -0.00210 0.00343 -3.13374 D24 -3.13374 0.00022 0.00175 0.00199 0.00373 -3.13001 D25 0.00722 0.00021 0.00775 -0.00010 0.00765 0.01487 D26 -0.00468 0.00026 -0.00153 0.00242 0.00090 -0.00378 D27 3.13629 0.00025 0.00447 0.00034 0.00482 3.14110 D28 -0.00121 0.00040 0.01217 -0.00033 0.01184 0.01062 D29 3.13846 0.00037 0.01252 -0.00050 0.01201 -3.13271 D30 3.13820 0.00004 -0.00034 0.00054 0.00022 3.13842 D31 -0.00530 0.00001 0.00001 0.00036 0.00040 -0.00491 D32 0.00267 -0.00022 -0.00826 0.00070 -0.00754 -0.00487 D33 3.13352 0.00001 -0.00056 0.00031 -0.00025 3.13327 D34 -3.13700 -0.00019 -0.00861 0.00088 -0.00772 3.13846 D35 -0.00616 0.00004 -0.00091 0.00048 -0.00043 -0.00658 D36 -0.00513 0.00005 -0.00053 0.00050 -0.00002 -0.00516 D37 3.13963 -0.00001 -0.00218 -0.00094 -0.00312 3.13651 D38 -3.13596 -0.00017 -0.00824 0.00090 -0.00734 3.13989 D39 0.00881 -0.00024 -0.00989 -0.00054 -0.01043 -0.00163 D40 0.00618 -0.00008 0.00540 -0.00208 0.00331 0.00949 D41 -3.13477 -0.00007 -0.00072 0.00004 -0.00068 -3.13545 D42 -3.13858 -0.00001 0.00705 -0.00065 0.00640 -3.13217 D43 0.00366 -0.00001 0.00093 0.00148 0.00241 0.00607 D44 3.11651 0.00070 0.02859 -0.03747 -0.00858 3.10794 D45 -0.06389 0.00146 0.05890 -0.03960 0.01950 -0.04439 D46 0.00545 -0.00013 -0.00573 -0.00819 -0.01385 -0.00840 D47 3.10823 0.00063 0.02458 -0.01032 0.01423 3.12245 D48 -3.10729 -0.00098 -0.03646 0.03420 -0.00185 -3.10915 D49 0.00685 0.00006 -0.00150 0.03818 0.03714 0.04399 D50 0.00320 -0.00017 -0.00124 0.00466 0.00331 0.00651 D51 3.11734 0.00087 0.03372 0.00864 0.04231 -3.12354 D52 0.00794 -0.00026 -0.00541 0.00469 -0.00071 0.00723 D53 3.10786 0.00084 0.02596 0.00054 0.02652 3.13437 D54 -3.09567 -0.00094 -0.03507 0.00695 -0.02804 -3.12371 D55 0.00424 0.00017 -0.00370 0.00280 -0.00081 0.00343 D56 -0.02989 0.00096 0.02346 0.00247 0.02585 -0.00404 D57 3.12791 0.00036 0.00838 -0.00269 0.00565 3.13357 D58 -3.13006 -0.00006 -0.00770 0.00655 -0.00112 -3.13118 D59 0.02774 -0.00066 -0.02278 0.00140 -0.02131 0.00643 D60 0.03867 -0.00131 -0.03053 -0.00595 -0.03648 0.00219 D61 -3.12630 -0.00064 -0.01186 -0.00758 -0.01936 3.13752 D62 -3.11913 -0.00071 -0.01545 -0.00081 -0.01628 -3.13541 D63 -0.00092 -0.00004 0.00322 -0.00244 0.00084 -0.00009 D64 -0.02526 0.00084 0.01936 0.00232 0.02176 -0.00350 D65 -3.13975 -0.00014 -0.01529 -0.00173 -0.01677 3.12667 D66 3.13978 0.00015 0.00064 0.00393 0.00456 -3.13885 D67 0.02529 -0.00083 -0.03401 -0.00012 -0.03398 -0.00869 Item Value Threshold Converged? Maximum Force 0.013565 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.757094 0.001800 NO RMS Displacement 0.172851 0.001200 NO Predicted change in Energy=-1.109237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194441 0.527203 -0.390302 2 6 0 0.257763 0.915251 1.112406 3 6 0 1.252018 0.322996 2.046076 4 6 0 2.347958 -0.439194 1.619851 5 6 0 3.256261 -0.942315 2.544554 6 6 0 3.075713 -0.702531 3.902465 7 6 0 1.985059 0.048945 4.339846 8 6 0 1.085310 0.561298 3.419386 9 1 0 0.238765 1.150374 3.746199 10 1 0 1.841447 0.231964 5.397638 11 1 0 3.781014 -1.102503 4.620890 12 1 0 4.104012 -1.523017 2.203470 13 1 0 2.514590 -0.638371 0.571005 14 8 0 -0.531576 1.764962 1.490565 15 6 0 -1.079202 -0.259264 -0.670513 16 6 0 -1.187669 -1.577914 -0.207525 17 6 0 -2.352320 -2.310053 -0.411763 18 6 0 -3.424164 -1.736545 -1.090553 19 6 0 -3.323413 -0.430187 -1.556381 20 6 0 -2.157019 0.303222 -1.349317 21 1 0 -2.093164 1.314393 -1.732120 22 1 0 -4.152172 0.021331 -2.088784 23 1 0 -4.329795 -2.307003 -1.257602 24 1 0 -2.420322 -3.330788 -0.054503 25 1 0 -0.355565 -2.041502 0.307150 26 8 0 0.318172 1.724745 -1.152705 27 1 0 -0.294143 2.383670 -0.795277 28 1 0 1.033502 -0.097259 -0.680261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553295 0.000000 3 C 2.663853 1.486959 0.000000 4 C 3.100367 2.541837 1.401316 0.000000 5 C 4.488609 3.806913 2.422082 1.390403 0.000000 6 C 5.314304 4.282813 2.797096 2.410249 1.390689 7 C 5.080290 3.761702 2.423599 2.787175 2.412804 8 C 3.912613 2.476343 1.403766 2.415282 2.781944 9 H 4.183414 2.644335 2.145146 3.390689 3.863752 10 H 6.024952 4.619323 3.404215 3.870230 3.394219 11 H 6.374284 5.366012 3.880404 3.391145 2.147603 12 H 5.120137 4.682863 3.400942 2.144530 1.082698 13 H 2.768712 2.792871 2.166599 1.080517 2.130106 14 O 2.365757 1.219864 2.359886 3.628599 4.773672 15 C 1.522897 2.519080 3.626772 4.125963 5.440538 16 C 2.524907 3.169757 3.826780 4.139643 5.265590 17 C 3.812673 4.420204 5.095603 5.451622 6.485884 18 C 4.325414 5.043970 5.995568 6.507443 7.646757 19 C 3.827745 4.664488 5.871929 6.500230 7.769946 20 C 2.549361 3.502261 4.811509 5.446280 6.783598 21 H 2.766456 3.711806 5.142750 5.833896 7.211035 22 H 4.694016 5.522159 6.811265 7.497850 8.790979 23 H 5.408664 6.086505 6.999130 7.507385 8.594591 24 H 4.672670 5.153898 5.590049 5.822480 6.684572 25 H 2.717939 3.125219 3.346496 3.405821 4.388562 26 O 1.425017 2.406171 3.615131 4.060755 5.423587 27 H 1.961934 2.469840 3.835398 4.558739 5.901018 28 H 1.085382 2.200137 2.767178 2.671185 4.006770 6 7 8 9 10 6 C 0.000000 7 C 1.394828 0.000000 8 C 2.406726 1.385388 0.000000 9 H 3.392042 2.148280 1.081876 0.000000 10 H 2.152263 1.083072 2.143288 2.477765 0.000000 11 H 1.083311 2.151807 3.388018 4.288131 2.479125 12 H 2.148763 3.394868 3.864632 4.946430 4.289741 13 H 3.378994 3.867424 3.405191 4.296609 4.950454 14 O 4.991825 4.170919 2.789889 2.461509 4.821466 15 C 6.194508 5.881189 4.699544 4.819903 6.752330 16 C 5.986212 5.778534 4.785097 5.011008 6.623372 17 C 7.117600 6.852409 5.894037 5.998077 7.602544 18 C 8.261224 7.870000 6.779012 6.719042 8.584772 19 C 8.415580 7.948266 6.721470 6.580626 8.687497 20 C 7.481593 7.041878 5.772334 5.694008 7.843100 21 H 7.907833 7.423075 6.099826 5.956238 8.215003 22 H 9.416016 8.887837 7.619890 7.389323 9.592411 23 H 9.167451 8.761238 7.708744 7.606788 9.424585 24 H 7.264416 7.080980 6.285356 6.449565 7.783426 25 H 5.147116 5.109904 4.305427 4.729519 5.992377 26 O 6.249035 5.979543 4.779763 4.933099 6.888814 27 H 6.553575 6.084011 4.794509 4.736033 6.895127 28 H 5.053548 5.111585 4.152528 4.667091 6.140197 11 12 13 14 15 11 H 0.000000 12 H 2.474890 0.000000 13 H 4.268585 2.444136 0.000000 14 O 6.051423 5.727802 3.987571 0.000000 15 C 7.234065 6.059914 3.821051 3.011253 0.000000 16 C 6.944596 5.815307 3.898150 3.806414 1.401771 17 C 8.025183 7.010213 5.239004 4.851773 2.427656 18 C 9.216137 8.220074 6.263830 5.223963 2.803149 19 C 9.438410 8.396273 6.217024 4.679414 2.418773 20 C 8.536959 7.426840 5.137915 3.583808 1.392428 21 H 8.983769 7.870499 5.508999 3.609331 2.152098 22 H 10.450750 9.432552 7.208009 5.381515 3.396082 23 H 10.089237 9.150014 7.278306 6.209653 3.886420 24 H 8.079674 7.136765 5.656300 5.649891 3.407687 25 H 6.049906 4.873673 3.205649 3.990064 2.157741 26 O 7.301986 6.012025 3.657833 2.776791 2.474157 27 H 7.622019 6.602912 4.346083 2.379968 2.759888 28 H 6.054877 4.447102 2.012980 3.260340 2.118929 16 17 18 19 20 16 C 0.000000 17 C 1.390738 0.000000 18 C 2.409733 1.392307 0.000000 19 C 2.774544 2.405633 1.390582 0.000000 20 C 2.404579 2.783227 2.415215 1.393284 0.000000 21 H 3.392602 3.866149 3.389895 2.141951 1.083089 22 H 3.858108 3.389280 2.148625 1.083588 2.146371 23 H 3.392224 2.150781 1.083279 2.150468 3.397446 24 H 2.148352 1.083587 2.150049 3.388908 3.866769 25 H 1.082682 2.139155 3.385687 3.857098 3.389226 26 O 3.750797 4.894907 5.097987 4.250627 2.861111 27 H 4.103412 5.139475 5.182701 4.203992 2.847022 28 H 2.710982 4.053682 4.767221 4.456584 3.284425 21 22 23 24 25 21 H 0.000000 22 H 2.457383 0.000000 23 H 4.282779 2.478620 0.000000 24 H 4.949661 4.286527 2.478239 0.000000 25 H 4.294171 4.940648 4.279421 2.460950 0.000000 26 O 2.513693 4.874612 6.153827 5.853530 4.095084 27 H 2.292925 4.705124 6.205050 6.142021 4.560840 28 H 3.588205 5.374869 5.829344 4.772441 2.585453 26 27 28 26 O 0.000000 27 H 0.967919 0.000000 28 H 2.013603 2.816182 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604994 0.988164 -0.771490 2 6 0 0.479114 0.929803 0.339378 3 6 0 1.789807 0.257150 0.137715 4 6 0 2.251673 -0.166522 -1.115627 5 6 0 3.500174 -0.765966 -1.238643 6 6 0 4.295142 -0.960848 -0.114337 7 6 0 3.843769 -0.549686 1.139757 8 6 0 2.605181 0.058594 1.263016 9 1 0 2.246826 0.386867 2.229595 10 1 0 4.460537 -0.705523 2.016318 11 1 0 5.264109 -1.435208 -0.212560 12 1 0 3.850554 -1.082013 -2.213109 13 1 0 1.656573 -0.024903 -2.006310 14 8 0 0.218689 1.498324 1.386771 15 6 0 -1.797516 0.125988 -0.379370 16 6 0 -1.675655 -1.270091 -0.412153 17 6 0 -2.732395 -2.085777 -0.022141 18 6 0 -3.931364 -1.516784 0.398856 19 6 0 -4.061829 -0.132705 0.430830 20 6 0 -3.001807 0.683637 0.042015 21 1 0 -3.128108 1.759173 0.060808 22 1 0 -4.993278 0.317058 0.753754 23 1 0 -4.758686 -2.149763 0.696127 24 1 0 -2.627032 -3.163607 -0.058750 25 1 0 -0.754586 -1.725594 -0.753254 26 8 0 -0.925853 2.358918 -0.992298 27 1 0 -1.085010 2.781190 -0.136013 28 1 0 -0.230399 0.614639 -1.719230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0933620 0.2984690 0.2736047 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 995.6773144055 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.25D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.991970 0.126011 -0.003444 -0.010287 Ang= 14.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000642 0.002200 -0.004164 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14825187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2214. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2217 1019. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2209 989. Error on total polarization charges = 0.01824 SCF Done: E(RB3LYP) = -691.369830788 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924960 0.002139025 0.000167223 2 6 0.000657883 0.001430140 -0.001656506 3 6 -0.000427520 -0.002396608 -0.000036092 4 6 -0.000862340 0.000040814 -0.000014306 5 6 -0.000056536 0.000122720 0.000083152 6 6 0.000022814 -0.000265747 0.000098509 7 6 -0.000015261 0.000137581 -0.000351419 8 6 -0.000122020 0.000196896 -0.000105125 9 1 -0.000091549 -0.000064102 0.000042316 10 1 -0.000062832 0.000066270 -0.000054758 11 1 0.000051143 0.000054271 0.000031029 12 1 0.000077639 0.000004912 -0.000120944 13 1 -0.000309569 0.000185765 -0.000722941 14 8 -0.000564120 0.001198475 -0.000439820 15 6 -0.001648140 -0.002921471 0.002813908 16 6 -0.000436206 0.001854446 -0.001517554 17 6 0.001113329 0.000648206 -0.001046330 18 6 -0.001019524 0.000287238 0.000139182 19 6 0.000168648 -0.000767456 -0.000510205 20 6 -0.000555058 0.001384999 0.000145190 21 1 0.000445713 -0.000433034 0.000391717 22 1 0.000071993 0.000042686 -0.000073707 23 1 -0.000203003 0.000083550 0.000055174 24 1 0.000384816 0.000188092 0.000271797 25 1 0.001124929 -0.000140008 0.001009890 26 8 0.000025073 -0.003202081 -0.000682306 27 1 0.000182062 -0.001289575 0.002012577 28 1 0.002972595 0.001413996 0.000070348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202081 RMS 0.000993530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468574 RMS 0.000912677 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 DE= -1.62D-03 DEPred=-1.11D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 3.0375D+00 2.4553D+00 Trust test= 1.46D+00 RLast= 8.18D-01 DXMaxT set to 2.46D+00 ITU= 1 0 1 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13650 0.00032 0.00174 0.00847 0.01132 Eigenvalues --- 0.01611 0.01707 0.02067 0.02135 0.02142 Eigenvalues --- 0.02164 0.02175 0.02181 0.02190 0.02194 Eigenvalues --- 0.02198 0.02199 0.02201 0.02202 0.02209 Eigenvalues --- 0.02224 0.02229 0.02659 0.04267 0.06190 Eigenvalues --- 0.06436 0.08941 0.15545 0.15916 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16095 0.16584 0.20038 0.20658 Eigenvalues --- 0.21862 0.21994 0.22007 0.22087 0.22665 Eigenvalues --- 0.23535 0.23989 0.24270 0.26297 0.27969 Eigenvalues --- 0.31882 0.33575 0.34488 0.35542 0.35570 Eigenvalues --- 0.35573 0.35583 0.35585 0.35615 0.35631 Eigenvalues --- 0.35645 0.35743 0.36198 0.40168 0.41763 Eigenvalues --- 0.42290 0.42552 0.42688 0.45624 0.45915 Eigenvalues --- 0.46143 0.46220 0.46782 0.46990 0.47086 Eigenvalues --- 0.47696 0.54338 0.95613 RFO step: Lambda=-1.36947612D-01 EMin=-1.36495763D-01 I= 1 Eig= -1.36D-01 Dot1= 4.72D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.72D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.79D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.27330560 RMS(Int)= 0.01202938 Iteration 2 RMS(Cart)= 0.02719974 RMS(Int)= 0.00156825 Iteration 3 RMS(Cart)= 0.00019305 RMS(Int)= 0.00156334 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00156334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93530 -0.00304 0.00000 -0.10584 -0.10584 2.82946 R2 2.87786 0.00004 0.00000 0.00161 0.00161 2.87946 R3 2.69289 -0.00447 0.00000 -0.10561 -0.10561 2.58728 R4 2.05107 0.00147 0.00000 0.06100 0.06100 2.11207 R5 2.80995 -0.00116 0.00000 -0.08723 -0.08723 2.72272 R6 2.30521 0.00106 0.00000 0.03508 0.03508 2.34029 R7 2.64810 -0.00103 0.00000 -0.02817 -0.02813 2.61998 R8 2.65273 -0.00047 0.00000 -0.01290 -0.01285 2.63989 R9 2.62748 -0.00005 0.00000 0.00652 0.00651 2.63399 R10 2.04188 0.00062 0.00000 0.02197 0.02197 2.06386 R11 2.62802 0.00018 0.00000 -0.00079 -0.00084 2.62718 R12 2.04600 0.00010 0.00000 0.00356 0.00356 2.04957 R13 2.63584 0.00031 0.00000 0.01597 0.01593 2.65177 R14 2.04716 0.00003 0.00000 0.00179 0.00179 2.04895 R15 2.61800 -0.00019 0.00000 -0.00985 -0.00984 2.60817 R16 2.04671 -0.00003 0.00000 -0.00207 -0.00207 2.04464 R17 2.04445 0.00005 0.00000 0.00074 0.00074 2.04519 R18 2.64896 -0.00295 0.00000 -0.08152 -0.08150 2.56746 R19 2.63131 0.00016 0.00000 -0.02899 -0.02894 2.60236 R20 2.62811 -0.00070 0.00000 -0.05790 -0.05796 2.57016 R21 2.04597 0.00141 0.00000 0.08432 0.08432 2.13030 R22 2.63108 0.00085 0.00000 0.04453 0.04448 2.67555 R23 2.04768 -0.00011 0.00000 -0.00719 -0.00719 2.04050 R24 2.62782 -0.00023 0.00000 -0.03117 -0.03118 2.59664 R25 2.04710 0.00012 0.00000 0.00480 0.00480 2.05190 R26 2.63292 0.00019 0.00000 0.03077 0.03083 2.66375 R27 2.04768 -0.00000 0.00000 -0.00143 -0.00143 2.04625 R28 2.04674 -0.00052 0.00000 -0.02151 -0.02151 2.02523 R29 1.82910 -0.00025 0.00000 -0.00198 -0.00198 1.82712 A1 1.91890 -0.00150 0.00000 -0.07928 -0.07551 1.84339 A2 1.87980 0.00049 0.00000 -0.12472 -0.12199 1.75780 A3 1.95052 -0.00017 0.00000 0.02406 0.02474 1.97527 A4 1.99124 0.00049 0.00000 0.11017 0.10158 2.09282 A5 1.87575 0.00150 0.00000 0.08355 0.08020 1.95595 A6 1.84777 -0.00078 0.00000 -0.00769 -0.01457 1.83320 A7 2.13555 -0.00389 0.00000 -0.14077 -0.14111 1.99445 A8 2.03481 0.00113 0.00000 -0.01238 -0.01257 2.02224 A9 2.11233 0.00278 0.00000 0.15178 0.15121 2.26354 A10 2.15148 -0.00206 0.00000 -0.11994 -0.11999 2.03149 A11 2.05699 0.00118 0.00000 0.08277 0.08270 2.13968 A12 2.07461 0.00088 0.00000 0.03705 0.03714 2.11175 A13 2.10068 -0.00016 0.00000 -0.00437 -0.00435 2.09634 A14 2.11311 -0.00045 0.00000 -0.02483 -0.02485 2.08826 A15 2.06931 0.00061 0.00000 0.02909 0.02907 2.09838 A16 2.09692 -0.00020 0.00000 -0.01435 -0.01442 2.08250 A17 2.08986 0.00000 0.00000 0.00337 0.00341 2.09327 A18 2.09640 0.00019 0.00000 0.01098 0.01101 2.10742 A19 2.09508 -0.00007 0.00000 0.00014 0.00003 2.09511 A20 2.09366 0.00006 0.00000 0.00134 0.00138 2.09504 A21 2.09445 0.00002 0.00000 -0.00145 -0.00141 2.09303 A22 2.09293 0.00011 0.00000 0.01469 0.01466 2.10760 A23 2.09552 0.00004 0.00000 -0.00356 -0.00355 2.09197 A24 2.09473 -0.00015 0.00000 -0.01112 -0.01111 2.08361 A25 2.10608 -0.00056 0.00000 -0.03323 -0.03317 2.07291 A26 2.07246 0.00030 0.00000 0.01357 0.01352 2.08598 A27 2.10465 0.00026 0.00000 0.01964 0.01959 2.12423 A28 2.08260 -0.00063 0.00000 -0.18060 -0.18075 1.90184 A29 2.12757 -0.00033 0.00000 0.14999 0.14981 2.27738 A30 2.07273 0.00097 0.00000 0.03132 0.03121 2.10395 A31 2.10775 -0.00037 0.00000 0.00046 0.00040 2.10814 A32 2.09478 -0.00020 0.00000 0.01199 0.01198 2.10676 A33 2.08061 0.00057 0.00000 -0.01231 -0.01233 2.06828 A34 2.09374 0.00060 0.00000 0.01132 0.01106 2.10480 A35 2.09444 -0.00078 0.00000 -0.03178 -0.03184 2.06261 A36 2.09491 0.00018 0.00000 0.02084 0.02076 2.11567 A37 2.08806 -0.00057 0.00000 -0.02042 -0.02051 2.06755 A38 2.09654 0.00041 0.00000 0.02201 0.02206 2.11859 A39 2.09858 0.00016 0.00000 -0.00159 -0.00155 2.09703 A40 2.10061 -0.00037 0.00000 -0.00527 -0.00529 2.09532 A41 2.09512 0.00027 0.00000 0.00043 0.00036 2.09548 A42 2.08743 0.00010 0.00000 0.00496 0.00486 2.09229 A43 2.10344 -0.00026 0.00000 -0.01714 -0.01722 2.08622 A44 2.09879 -0.00040 0.00000 -0.03191 -0.03203 2.06676 A45 2.08090 0.00066 0.00000 0.04873 0.04845 2.12935 A46 1.89610 -0.00399 0.00000 -0.17950 -0.17950 1.71660 D1 1.93991 -0.00111 0.00000 -0.00500 -0.00962 1.93029 D2 -1.23492 -0.00049 0.00000 -0.04875 -0.05078 -1.28571 D3 -2.16398 -0.00114 0.00000 -0.00190 0.00041 -2.16357 D4 0.94437 -0.00052 0.00000 -0.04565 -0.04075 0.90362 D5 -0.14153 -0.00189 0.00000 -0.07263 -0.07420 -0.21573 D6 2.96683 -0.00127 0.00000 -0.11638 -0.11536 2.85146 D7 -1.26283 -0.00037 0.00000 -0.09619 -0.09670 -1.35953 D8 1.85269 -0.00005 0.00000 -0.06359 -0.06494 1.78775 D9 2.90666 -0.00023 0.00000 0.04786 0.05258 2.95925 D10 -0.26101 0.00010 0.00000 0.08046 0.08435 -0.17665 D11 0.86376 -0.00054 0.00000 -0.06207 -0.06503 0.79873 D12 -2.30391 -0.00022 0.00000 -0.02947 -0.03326 -2.33717 D13 -0.84561 0.00085 0.00000 0.00834 0.01212 -0.83349 D14 1.28965 -0.00039 0.00000 -0.11148 -0.11343 1.17623 D15 -2.93454 0.00122 0.00000 0.04785 0.04602 -2.88852 D16 0.20224 0.00011 0.00000 -0.00518 -0.00691 0.19533 D17 -2.95544 0.00014 0.00000 -0.01362 -0.01519 -2.97062 D18 -2.90466 -0.00050 0.00000 0.04387 0.04543 -2.85923 D19 0.22084 -0.00047 0.00000 0.03543 0.03716 0.25800 D20 3.11906 -0.00005 0.00000 -0.01105 -0.01062 3.10845 D21 -0.00839 0.00003 0.00000 -0.00286 -0.00264 -0.01103 D22 -0.00629 -0.00007 0.00000 -0.00290 -0.00291 -0.00920 D23 -3.13374 0.00000 0.00000 0.00529 0.00506 -3.12868 D24 -3.13001 0.00008 0.00000 0.00658 0.00701 -3.12300 D25 0.01487 0.00007 0.00000 0.01491 0.01526 0.03013 D26 -0.00378 0.00007 0.00000 -0.00300 -0.00309 -0.00687 D27 3.14110 0.00006 0.00000 0.00532 0.00516 -3.13692 D28 0.01062 0.00005 0.00000 0.00663 0.00670 0.01732 D29 -3.13271 0.00007 0.00000 0.01077 0.01078 -3.12193 D30 3.13842 -0.00003 0.00000 -0.00179 -0.00175 3.13667 D31 -0.00491 -0.00001 0.00000 0.00236 0.00232 -0.00258 D32 -0.00487 -0.00003 0.00000 -0.00459 -0.00468 -0.00955 D33 3.13327 0.00003 0.00000 0.00352 0.00347 3.13673 D34 3.13846 -0.00005 0.00000 -0.00875 -0.00879 3.12968 D35 -0.00658 0.00001 0.00000 -0.00064 -0.00064 -0.00722 D36 -0.00516 0.00002 0.00000 -0.00139 -0.00144 -0.00660 D37 3.13651 0.00002 0.00000 0.00073 0.00077 3.13728 D38 3.13989 -0.00004 0.00000 -0.00951 -0.00958 3.13031 D39 -0.00163 -0.00004 0.00000 -0.00739 -0.00737 -0.00900 D40 0.00949 -0.00005 0.00000 0.00512 0.00521 0.01471 D41 -3.13545 -0.00003 0.00000 -0.00338 -0.00324 -3.13869 D42 -3.13217 -0.00004 0.00000 0.00300 0.00301 -3.12916 D43 0.00607 -0.00003 0.00000 -0.00549 -0.00544 0.00063 D44 3.10794 0.00039 0.00000 0.06630 0.06328 -3.11197 D45 -0.04439 0.00045 0.00000 0.08071 0.07841 0.03402 D46 -0.00840 0.00010 0.00000 0.03281 0.03300 0.02459 D47 3.12245 0.00016 0.00000 0.04722 0.04813 -3.11260 D48 -3.10915 -0.00042 0.00000 -0.06506 -0.06754 3.10650 D49 0.04399 -0.00023 0.00000 -0.03259 -0.03552 0.00847 D50 0.00651 -0.00012 0.00000 -0.03571 -0.03535 -0.02884 D51 -3.12354 0.00007 0.00000 -0.00325 -0.00334 -3.12688 D52 0.00723 -0.00015 0.00000 -0.02182 -0.02197 -0.01474 D53 3.13437 0.00011 0.00000 0.00821 0.00798 -3.14083 D54 -3.12371 -0.00021 0.00000 -0.03626 -0.03692 3.12255 D55 0.00343 0.00005 0.00000 -0.00623 -0.00698 -0.00355 D56 -0.00404 0.00023 0.00000 0.01308 0.01355 0.00951 D57 3.13357 0.00015 0.00000 0.01371 0.01395 -3.13567 D58 -3.13118 -0.00002 0.00000 -0.01652 -0.01688 3.13513 D59 0.00643 -0.00010 0.00000 -0.01589 -0.01648 -0.01005 D60 0.00219 -0.00025 0.00000 -0.01607 -0.01619 -0.01399 D61 3.13752 -0.00013 0.00000 0.00542 0.00468 -3.14098 D62 -3.13541 -0.00017 0.00000 -0.01676 -0.01663 3.13114 D63 -0.00009 -0.00005 0.00000 0.00474 0.00424 0.00415 D64 -0.00350 0.00020 0.00000 0.02786 0.02722 0.02372 D65 3.12667 0.00001 0.00000 -0.00480 -0.00653 3.12014 D66 -3.13885 0.00008 0.00000 0.00648 0.00641 -3.13245 D67 -0.00869 -0.00012 0.00000 -0.02618 -0.02735 -0.03603 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.830085 0.001800 NO RMS Displacement 0.287794 0.001200 NO Predicted change in Energy=-2.941740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297586 0.593402 -0.341477 2 6 0 0.190213 1.092574 1.066061 3 6 0 1.052237 0.416294 2.001725 4 6 0 2.019458 -0.415396 1.458613 5 6 0 2.920533 -1.076895 2.291254 6 6 0 2.824368 -0.909341 3.668010 7 6 0 1.835184 -0.072226 4.206413 8 6 0 0.953841 0.598938 3.383203 9 1 0 0.186895 1.250342 3.781664 10 1 0 1.760423 0.052935 5.278521 11 1 0 3.516390 -1.421927 4.326776 12 1 0 3.687581 -1.712453 1.862271 13 1 0 2.084340 -0.532750 0.374731 14 8 0 -0.554052 2.067303 1.238342 15 6 0 -1.019670 -0.117635 -0.626200 16 6 0 -0.995642 -1.343164 -0.040193 17 6 0 -2.044479 -2.198841 -0.172645 18 6 0 -3.192734 -1.822590 -0.910587 19 6 0 -3.216186 -0.580172 -1.497057 20 6 0 -2.121041 0.293868 -1.343198 21 1 0 -2.097954 1.261797 -1.802695 22 1 0 -4.081549 -0.265570 -2.066874 23 1 0 -4.039527 -2.493393 -1.019970 24 1 0 -1.981060 -3.161966 0.311402 25 1 0 -0.106983 -1.671896 0.570573 26 8 0 0.603329 1.753895 -1.000489 27 1 0 -0.075000 2.320748 -0.608839 28 1 0 1.178998 -0.073975 -0.505439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497286 0.000000 3 C 2.468089 1.440801 0.000000 4 C 2.687534 2.402958 1.386432 0.000000 5 C 4.074435 3.696260 2.409143 1.393847 0.000000 6 C 4.971806 4.209106 2.770246 2.402768 1.390244 7 C 4.846707 3.731555 2.390043 2.775270 2.419747 8 C 3.782055 2.489166 1.396968 2.422490 2.805110 9 H 4.176615 2.720184 2.147704 3.395517 3.887175 10 H 5.832355 4.614241 3.372083 3.857217 3.397960 11 H 6.017877 5.293244 3.854473 3.388255 2.148823 12 H 4.654626 4.553428 3.390582 2.151263 1.084584 13 H 2.230172 2.589852 2.147797 1.092146 2.160641 14 O 2.322390 1.238429 2.426675 3.582634 4.802848 15 C 1.523747 2.406693 3.388787 3.697487 4.995690 16 C 2.348084 2.926239 3.385105 3.492564 4.565410 17 C 3.648341 4.166733 4.599617 4.728347 5.655167 18 C 4.282900 4.883610 5.613728 5.895782 6.941172 19 C 3.880623 4.579433 5.608374 6.014574 7.228925 20 C 2.634942 3.432835 4.612288 5.049449 6.364409 21 H 2.884531 3.673432 5.011206 5.513817 6.885862 22 H 4.784521 5.468801 6.585909 7.047963 8.287380 23 H 5.366488 5.924642 6.597195 6.868241 7.836651 24 H 4.440863 4.835809 4.986185 4.986370 5.682689 25 H 2.475296 2.824205 2.784336 2.624721 3.532793 26 O 1.369132 2.208765 3.317226 3.571894 4.921217 27 H 1.787184 2.093810 3.422375 4.018407 5.378451 28 H 1.117660 2.192749 2.557793 2.163433 3.443876 6 7 8 9 10 6 C 0.000000 7 C 1.403255 0.000000 8 C 2.419689 1.380182 0.000000 9 H 3.410780 2.155564 1.082269 0.000000 10 H 2.156780 1.081975 2.130944 2.479991 0.000000 11 H 1.084256 2.159313 3.397187 4.303918 2.482832 12 H 2.156575 3.408331 3.889613 4.971622 4.301313 13 H 3.396343 3.867292 3.407293 4.287996 4.949252 14 O 5.116388 4.369838 3.005040 2.772167 5.073216 15 C 5.817531 5.613057 4.525874 4.770369 6.528686 16 C 5.341484 5.259517 4.392253 4.767731 6.150911 17 C 6.333965 6.224985 5.427850 5.701969 7.018760 18 C 7.615975 7.384268 6.441623 6.548436 8.145944 19 C 7.954531 7.635700 6.526589 6.541913 8.430653 20 C 7.142618 6.825242 5.646843 5.701370 7.679256 21 H 7.672790 7.304695 6.053624 6.033715 8.154264 22 H 8.999723 8.625499 7.470332 7.397499 9.390681 23 H 8.461644 8.227354 7.340583 7.411739 8.932759 24 H 6.279592 6.267482 5.673977 6.017575 7.000468 25 H 4.332254 4.421571 3.767349 4.351660 5.350422 26 O 5.815559 5.653673 4.546816 4.826590 6.607428 27 H 6.093541 5.706293 4.467610 4.526684 6.570598 28 H 4.563196 4.757324 3.952853 4.595360 5.814495 11 12 13 14 15 11 H 0.000000 12 H 2.487468 0.000000 13 H 4.296517 2.484925 0.000000 14 O 6.187217 5.715531 3.803579 0.000000 15 C 6.841710 5.558250 3.287715 2.909858 0.000000 16 C 6.279734 5.068364 3.211732 3.668915 1.358640 17 C 7.195252 6.101964 4.485826 4.734157 2.363761 18 C 8.520730 7.418867 5.582404 5.168346 2.776680 19 C 8.941653 7.760743 5.621514 4.645265 2.407699 20 C 8.177603 6.931121 4.617338 3.502124 1.377112 21 H 8.734623 7.466629 5.045113 3.504337 2.109423 22 H 9.997229 8.825589 6.637093 5.367493 3.387112 23 H 9.318133 8.284043 6.579594 6.168343 3.862488 24 H 7.026587 6.053080 4.841928 5.499166 3.327359 25 H 5.224976 4.008596 2.477480 3.824578 2.163560 26 O 6.852118 5.451933 3.051782 2.539709 2.505363 27 H 7.160027 6.044014 3.711147 1.925046 2.615036 28 H 5.534499 3.818854 1.343435 3.260262 2.202415 16 17 18 19 20 16 C 0.000000 17 C 1.360069 0.000000 18 C 2.411358 1.415843 0.000000 19 C 2.763227 2.397301 1.374081 0.000000 20 C 2.375757 2.754933 2.411446 1.409596 0.000000 21 H 3.332765 3.825694 3.392321 2.176398 1.071707 22 H 3.845967 3.387520 2.133378 1.082829 2.163393 23 H 3.398268 2.187449 1.085817 2.136800 3.399101 24 H 2.098263 1.079784 2.180673 3.385516 3.834069 25 H 1.127304 2.141013 3.426135 3.890257 3.403407 26 O 3.615336 4.829114 5.216265 4.503681 3.109875 27 H 3.820365 4.949323 5.194089 4.367072 2.972172 28 H 2.560537 3.875127 4.725869 4.534003 3.424530 21 22 23 24 25 21 H 0.000000 22 H 2.517397 0.000000 23 H 4.299280 2.461903 0.000000 24 H 4.904360 4.296202 2.541028 0.000000 25 H 4.266488 4.973032 4.320831 2.408245 0.000000 26 O 2.860529 5.211861 6.292531 5.706647 3.835209 27 H 2.576627 4.986716 6.249996 5.877079 4.163321 28 H 3.769028 5.490732 5.775060 4.493204 2.316226 26 27 28 26 O 0.000000 27 H 0.966873 0.000000 28 H 1.979288 2.705162 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501338 1.004327 -0.797049 2 6 0 0.410768 1.080578 0.387904 3 6 0 1.626999 0.320705 0.249042 4 6 0 1.906004 -0.170001 -1.017275 5 6 0 3.081985 -0.881810 -1.247936 6 6 0 3.957498 -1.110413 -0.192476 7 6 0 3.659628 -0.616737 1.086853 8 6 0 2.505170 0.104804 1.313806 9 1 0 2.261519 0.494947 2.293463 10 1 0 4.341115 -0.799785 1.907060 11 1 0 4.873409 -1.666632 -0.357823 12 1 0 3.306152 -1.248627 -2.243685 13 1 0 1.209870 0.022093 -1.836592 14 8 0 0.053617 1.842576 1.296480 15 6 0 -1.709032 0.198817 -0.333979 16 6 0 -1.382385 -1.119926 -0.322911 17 6 0 -2.300938 -2.061780 0.021991 18 6 0 -3.614023 -1.685404 0.394494 19 6 0 -3.939346 -0.350405 0.387871 20 6 0 -2.971085 0.610382 0.032457 21 1 0 -3.196049 1.657648 -0.001924 22 1 0 -4.935970 -0.033567 0.668714 23 1 0 -4.355844 -2.426128 0.677388 24 1 0 -1.995715 -3.097516 0.017197 25 1 0 -0.341970 -1.457601 -0.595541 26 8 0 -0.641026 2.332950 -1.096662 27 1 0 -0.830587 2.658578 -0.206226 28 1 0 -0.016086 0.553560 -1.697329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0350159 0.3448391 0.3058683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1023.5842590967 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.15D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 8.31D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999896 0.013810 -0.000563 -0.004030 Ang= 1.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 346. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1584 535. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 346. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-14 for 2083 2063. Error on total polarization charges = 0.01763 SCF Done: E(RB3LYP) = -691.323657889 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0033 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001680503 -0.013002790 -0.013470144 2 6 -0.011023320 0.008152918 0.006941706 3 6 -0.003533942 0.005743216 0.012046806 4 6 0.023296366 -0.014768248 0.007024264 5 6 -0.001158603 0.001316357 -0.001083365 6 6 -0.002649356 0.002451050 0.000680982 7 6 0.003215375 -0.002354647 0.005143812 8 6 0.002239673 -0.001305923 0.000396113 9 1 0.000320818 0.000072933 0.000610388 10 1 0.000864293 -0.000652935 0.001113502 11 1 -0.000858262 0.000410453 -0.000046303 12 1 -0.000855100 0.000521831 0.001075910 13 1 0.013402713 -0.006063259 0.023718122 14 8 0.012301635 -0.015077362 0.013304960 15 6 0.026106221 0.011708580 -0.008601484 16 6 0.019313205 -0.035693453 0.026118692 17 6 -0.028115718 -0.015204943 -0.003626212 18 6 0.011715852 -0.011801074 0.010073132 19 6 0.004953183 0.016979507 -0.001830295 20 6 -0.003404756 -0.003578835 -0.004064718 21 1 -0.004148141 0.007222230 -0.005304990 22 1 0.000201252 0.001146972 -0.000712841 23 1 0.002701415 -0.000253449 0.001030708 24 1 -0.003892446 -0.004004191 -0.000543045 25 1 -0.020930660 0.006484722 -0.015892142 26 8 -0.007004323 0.026241877 -0.037298991 27 1 0.001537929 0.021927213 -0.008050325 28 1 -0.036275806 0.013381250 -0.008754244 ------------------------------------------------------------------- Cartesian Forces: Max 0.037298991 RMS 0.012492891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118362205 RMS 0.020833350 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 ITU= 0 1 0 1 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00176 0.00843 0.01121 0.01611 Eigenvalues --- 0.01721 0.02066 0.02134 0.02144 0.02165 Eigenvalues --- 0.02178 0.02181 0.02190 0.02195 0.02198 Eigenvalues --- 0.02199 0.02202 0.02202 0.02209 0.02224 Eigenvalues --- 0.02227 0.02541 0.04077 0.05871 0.06562 Eigenvalues --- 0.08662 0.14044 0.15483 0.15940 0.15948 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16021 0.16140 0.16513 0.19449 0.21831 Eigenvalues --- 0.21981 0.22002 0.22013 0.22636 0.23420 Eigenvalues --- 0.23780 0.24224 0.25522 0.27367 0.31750 Eigenvalues --- 0.32936 0.34425 0.35215 0.35557 0.35571 Eigenvalues --- 0.35573 0.35583 0.35585 0.35615 0.35633 Eigenvalues --- 0.35740 0.35753 0.39937 0.41529 0.41997 Eigenvalues --- 0.42516 0.42541 0.45589 0.45769 0.46141 Eigenvalues --- 0.46210 0.46766 0.46986 0.47085 0.47693 Eigenvalues --- 0.54207 0.67821 0.95691 RFO step: Lambda=-3.29802202D-03 EMin= 3.23113038D-04 Quartic linear search produced a step of -0.93769. Iteration 1 RMS(Cart)= 0.24005105 RMS(Int)= 0.02695604 Iteration 2 RMS(Cart)= 0.09751480 RMS(Int)= 0.00167930 Iteration 3 RMS(Cart)= 0.00366814 RMS(Int)= 0.00061298 Iteration 4 RMS(Cart)= 0.00000582 RMS(Int)= 0.00061297 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82946 0.05696 0.09925 -0.01460 0.08465 2.91411 R2 2.87946 0.00933 -0.00151 0.00959 0.00808 2.88754 R3 2.58728 0.06144 0.09903 -0.01432 0.08470 2.67199 R4 2.11207 -0.03531 -0.05720 0.00253 -0.05466 2.05741 R5 2.72272 0.06029 0.08179 0.00504 0.08684 2.80955 R6 2.34029 -0.01741 -0.03290 0.00212 -0.03078 2.30951 R7 2.61998 0.03086 0.02637 -0.00051 0.02587 2.64584 R8 2.63989 0.01238 0.01205 -0.00025 0.01180 2.65169 R9 2.63399 0.00028 -0.00610 0.00032 -0.00579 2.62820 R10 2.06386 -0.02209 -0.02061 -0.00028 -0.02089 2.04297 R11 2.62718 -0.00493 0.00079 -0.00040 0.00039 2.62757 R12 2.04957 -0.00134 -0.00334 0.00027 -0.00307 2.04649 R13 2.65177 -0.01173 -0.01493 -0.00007 -0.01500 2.63676 R14 2.04895 -0.00077 -0.00168 0.00008 -0.00160 2.04735 R15 2.60817 0.00208 0.00922 -0.00053 0.00869 2.61686 R16 2.04464 0.00097 0.00194 -0.00018 0.00176 2.04640 R17 2.04519 0.00004 -0.00070 -0.00026 -0.00095 2.04424 R18 2.56746 0.04765 0.07643 -0.00802 0.06846 2.63591 R19 2.60236 0.00795 0.02714 0.00675 0.03393 2.63629 R20 2.57016 0.02499 0.05435 0.00206 0.05642 2.62657 R21 2.13030 -0.02700 -0.07907 0.00153 -0.07754 2.05276 R22 2.67555 -0.01443 -0.04171 -0.00182 -0.04357 2.63199 R23 2.04050 0.00310 0.00674 -0.00021 0.00653 2.04702 R24 2.59664 0.01396 0.02924 0.00314 0.03233 2.62897 R25 2.05190 -0.00205 -0.00450 0.00037 -0.00413 2.04777 R26 2.66375 -0.00758 -0.02891 -0.00346 -0.03238 2.63137 R27 2.04625 0.00055 0.00134 -0.00000 0.00134 2.04759 R28 2.02523 0.00871 0.02017 -0.00201 0.01816 2.04339 R29 1.82712 0.00852 0.00185 0.00144 0.00329 1.83042 A1 1.84339 0.00038 0.07080 -0.02837 0.04281 1.88620 A2 1.75780 0.02182 0.11439 0.02675 0.14083 1.89863 A3 1.97527 0.00557 -0.02320 0.00242 -0.02251 1.95276 A4 2.09282 -0.01989 -0.09525 -0.01150 -0.10519 1.98763 A5 1.95595 -0.00547 -0.07520 0.00686 -0.06838 1.88757 A6 1.83320 0.00103 0.01366 0.00586 0.01914 1.85235 A7 1.99445 0.11836 0.13231 0.00837 0.13938 2.13383 A8 2.02224 -0.04026 0.01179 -0.00950 0.00095 2.02320 A9 2.26354 -0.07740 -0.14179 0.00546 -0.13758 2.12596 A10 2.03149 0.09043 0.11251 0.00938 0.12190 2.15338 A11 2.13968 -0.06058 -0.07755 -0.00741 -0.08496 2.05472 A12 2.11175 -0.02989 -0.03483 -0.00194 -0.03677 2.07498 A13 2.09634 0.00535 0.00408 0.00072 0.00478 2.10112 A14 2.08826 0.01471 0.02330 0.00317 0.02647 2.11473 A15 2.09838 -0.02008 -0.02726 -0.00387 -0.03112 2.06726 A16 2.08250 0.00787 0.01352 0.00100 0.01451 2.09701 A17 2.09327 -0.00333 -0.00320 -0.00099 -0.00418 2.08909 A18 2.10742 -0.00454 -0.01033 -0.00002 -0.01033 2.09708 A19 2.09511 -0.00117 -0.00003 -0.00160 -0.00164 2.09347 A20 2.09504 0.00112 -0.00129 0.00054 -0.00075 2.09429 A21 2.09303 0.00005 0.00133 0.00106 0.00240 2.09543 A22 2.10760 -0.00108 -0.01375 0.00040 -0.01336 2.09424 A23 2.09197 -0.00070 0.00333 0.00049 0.00382 2.09579 A24 2.08361 0.00178 0.01042 -0.00089 0.00954 2.09315 A25 2.07291 0.01892 0.03110 0.00154 0.03263 2.10554 A26 2.08598 -0.00879 -0.01268 -0.00018 -0.01287 2.07311 A27 2.12423 -0.01013 -0.01837 -0.00132 -0.01970 2.10454 A28 1.90184 0.04670 0.16949 0.02199 0.19101 2.09285 A29 2.27738 -0.03432 -0.14048 -0.02350 -0.16421 2.11317 A30 2.10395 -0.01238 -0.02927 0.00163 -0.02775 2.07620 A31 2.10814 -0.00054 -0.00037 -0.00296 -0.00322 2.10492 A32 2.10676 0.00115 -0.01123 -0.00096 -0.01228 2.09447 A33 2.06828 -0.00061 0.01157 0.00394 0.01543 2.08371 A34 2.10480 -0.00501 -0.01037 0.00384 -0.00650 2.09830 A35 2.06261 0.00726 0.02985 -0.00455 0.02525 2.08786 A36 2.11567 -0.00224 -0.01947 0.00076 -0.01875 2.09693 A37 2.06755 0.00681 0.01923 -0.00154 0.01767 2.08523 A38 2.11859 -0.00548 -0.02068 0.00118 -0.01949 2.09910 A39 2.09703 -0.00133 0.00145 0.00035 0.00181 2.09885 A40 2.09532 0.00706 0.00496 -0.00150 0.00344 2.09877 A41 2.09548 -0.00227 -0.00034 0.00074 0.00038 2.09586 A42 2.09229 -0.00478 -0.00456 0.00080 -0.00377 2.08852 A43 2.08622 0.00409 0.01615 0.00049 0.01672 2.10294 A44 2.06676 0.00266 0.03003 -0.00383 0.02614 2.09290 A45 2.12935 -0.00670 -0.04543 0.00345 -0.04206 2.08729 A46 1.71660 0.03983 0.16832 -0.02459 0.14373 1.86033 D1 1.93029 0.00082 0.00902 -0.34672 -0.33818 1.59211 D2 -1.28571 0.00604 0.04762 -0.29187 -0.24260 -1.52831 D3 -2.16357 -0.01095 -0.00038 -0.35910 -0.36135 -2.52492 D4 0.90362 -0.00574 0.03822 -0.30425 -0.26577 0.63785 D5 -0.21573 0.00399 0.06958 -0.33713 -0.26840 -0.48413 D6 2.85146 0.00920 0.10818 -0.28228 -0.17282 2.67864 D7 -1.35953 0.00413 0.09068 -0.08134 0.00930 -1.35023 D8 1.78775 0.00398 0.06089 -0.10505 -0.04422 1.74353 D9 2.95925 -0.01318 -0.04931 -0.08824 -0.13798 2.82127 D10 -0.17665 -0.01334 -0.07910 -0.11195 -0.19150 -0.36816 D11 0.79873 0.00797 0.06098 -0.09329 -0.03181 0.76692 D12 -2.33717 0.00781 0.03119 -0.11701 -0.08533 -2.42250 D13 -0.83349 0.00317 -0.01137 0.16953 0.15907 -0.67442 D14 1.17623 0.00991 0.10636 0.14795 0.25409 1.43031 D15 -2.88852 -0.01209 -0.04315 0.15402 0.11019 -2.77833 D16 0.19533 0.01085 0.00648 0.02391 0.02886 0.22419 D17 -2.97062 0.00852 0.01424 0.02519 0.03792 -2.93271 D18 -2.85923 0.00085 -0.04260 -0.03950 -0.08059 -2.93982 D19 0.25800 -0.00148 -0.03484 -0.03822 -0.07153 0.18647 D20 3.10845 -0.00153 0.00995 0.00423 0.01426 3.12270 D21 -0.01103 -0.00023 0.00248 0.00317 0.00568 -0.00535 D22 -0.00920 0.00125 0.00273 0.00306 0.00579 -0.00342 D23 -3.12868 0.00255 -0.00474 0.00200 -0.00280 -3.13148 D24 -3.12300 -0.00032 -0.00657 0.00115 -0.00535 -3.12835 D25 0.03013 0.00014 -0.01431 -0.00196 -0.01621 0.01392 D26 -0.00687 -0.00115 0.00290 0.00263 0.00551 -0.00135 D27 -3.13692 -0.00070 -0.00484 -0.00047 -0.00535 3.14091 D28 0.01732 -0.00041 -0.00628 -0.00586 -0.01215 0.00517 D29 -3.12193 -0.00015 -0.01011 -0.00348 -0.01360 -3.13553 D30 3.13667 -0.00127 0.00165 -0.00471 -0.00307 3.13359 D31 -0.00258 -0.00101 -0.00218 -0.00233 -0.00453 -0.00711 D32 -0.00955 -0.00033 0.00439 0.00307 0.00741 -0.00214 D33 3.13673 0.00001 -0.00325 0.00362 0.00033 3.13706 D34 3.12968 -0.00059 0.00824 0.00067 0.00888 3.13856 D35 -0.00722 -0.00025 0.00060 0.00121 0.00180 -0.00542 D36 -0.00660 0.00043 0.00135 0.00266 0.00398 -0.00262 D37 3.13728 0.00038 -0.00072 0.00163 0.00090 3.13818 D38 3.13031 0.00010 0.00898 0.00211 0.01106 3.14137 D39 -0.00900 0.00004 0.00691 0.00108 0.00798 -0.00102 D40 0.01471 0.00039 -0.00489 -0.00546 -0.01034 0.00437 D41 -3.13869 -0.00006 0.00304 -0.00228 0.00078 -3.13791 D42 -3.12916 0.00045 -0.00283 -0.00443 -0.00727 -3.13643 D43 0.00063 -0.00000 0.00510 -0.00124 0.00385 0.00448 D44 -3.11197 -0.00105 -0.05933 -0.02197 -0.08366 3.08755 D45 0.03402 -0.00123 -0.07353 -0.02682 -0.10224 -0.06822 D46 0.02459 -0.00102 -0.03094 -0.00113 -0.03182 -0.00722 D47 -3.11260 -0.00120 -0.04514 -0.00598 -0.05039 3.12020 D48 3.10650 0.00153 0.06333 0.02513 0.08609 -3.09059 D49 0.00847 0.00061 0.03331 0.02230 0.05372 0.06219 D50 -0.02884 0.00121 0.03315 -0.00096 0.03246 0.00362 D51 -3.12688 0.00029 0.00313 -0.00378 0.00009 -3.12679 D52 -0.01474 0.00048 0.02060 0.00038 0.02052 0.00579 D53 -3.14083 -0.00009 -0.00748 -0.00262 -0.01011 3.13224 D54 3.12255 0.00065 0.03462 0.00511 0.03892 -3.12172 D55 -0.00355 0.00009 0.00654 0.00211 0.00828 0.00473 D56 0.00951 -0.00031 -0.01271 0.00237 -0.01015 -0.00064 D57 -3.13567 -0.00035 -0.01308 0.00106 -0.01182 3.13569 D58 3.13513 0.00035 0.01583 0.00541 0.02104 -3.12701 D59 -0.01005 0.00032 0.01546 0.00410 0.01937 0.00932 D60 -0.01399 0.00047 0.01518 -0.00434 0.01105 -0.00295 D61 -3.14098 0.00003 -0.00439 -0.00793 -0.01252 3.12968 D62 3.13114 0.00051 0.01559 -0.00305 0.01276 -3.13928 D63 0.00415 0.00007 -0.00397 -0.00664 -0.01081 -0.00666 D64 0.02372 -0.00078 -0.02552 0.00367 -0.02228 0.00144 D65 3.12014 0.00043 0.00612 0.00641 0.01175 3.13188 D66 -3.13245 -0.00031 -0.00601 0.00725 0.00123 -3.13122 D67 -0.03603 0.00090 0.02564 0.00999 0.03525 -0.00078 Item Value Threshold Converged? Maximum Force 0.118362 0.000450 NO RMS Force 0.020833 0.000300 NO Maximum Displacement 0.948534 0.001800 NO RMS Displacement 0.277737 0.001200 NO Predicted change in Energy=-1.037489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266418 0.764321 -0.526428 2 6 0 0.375073 1.168066 0.957889 3 6 0 1.192138 0.397528 1.932112 4 6 0 2.121971 -0.579120 1.555408 5 6 0 2.869916 -1.247198 2.519009 6 6 0 2.694591 -0.953458 3.866720 7 6 0 1.768125 0.015492 4.253630 8 6 0 1.026480 0.685804 3.295367 9 1 0 0.308060 1.441139 3.584430 10 1 0 1.627559 0.243727 5.302839 11 1 0 3.275569 -1.478412 4.615498 12 1 0 3.590059 -1.996624 2.214785 13 1 0 2.285949 -0.823848 0.515225 14 8 0 -0.271046 2.149768 1.293176 15 6 0 -0.937102 -0.164877 -0.678024 16 6 0 -0.839180 -1.499651 -0.285035 17 6 0 -1.943082 -2.341172 -0.356655 18 6 0 -3.161611 -1.860433 -0.829877 19 6 0 -3.264748 -0.531793 -1.229235 20 6 0 -2.159271 0.311452 -1.153020 21 1 0 -2.248956 1.339896 -1.474738 22 1 0 -4.204992 -0.150312 -1.609330 23 1 0 -4.021292 -2.517285 -0.891169 24 1 0 -1.846999 -3.377274 -0.055548 25 1 0 0.109352 -1.893601 0.068631 26 8 0 0.186942 1.936900 -1.312563 27 1 0 -0.366370 2.562116 -0.821473 28 1 0 1.151948 0.230755 -0.867726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542081 0.000000 3 C 2.652530 1.486752 0.000000 4 C 3.095473 2.541916 1.400120 0.000000 5 C 4.483201 3.807208 2.421675 1.390783 0.000000 6 C 5.305331 4.282794 2.797363 2.410433 1.390449 7 C 5.066046 3.759112 2.422222 2.785529 2.411896 8 C 3.897432 2.474007 1.403214 2.414040 2.781633 9 H 4.166409 2.641548 2.144964 3.389491 3.863339 10 H 6.008667 4.615378 3.402212 3.868431 3.393526 11 H 6.365865 5.366081 3.880773 3.391705 2.147855 12 H 5.116997 4.683074 3.400279 2.144617 1.082958 13 H 2.772332 2.795553 2.166969 1.081093 2.129646 14 O 2.349317 1.222140 2.370546 3.638973 4.786197 15 C 1.528022 2.484905 3.415080 3.810216 5.087811 16 C 2.531045 3.183706 3.555458 3.605970 4.656585 17 C 3.815075 4.406429 4.750635 4.825502 5.712370 18 C 4.328140 4.987589 5.628686 5.936968 6.926067 19 C 3.826615 4.573984 5.542705 6.064092 7.224627 20 C 2.545914 3.407731 4.556028 5.143708 6.419183 21 H 2.749125 3.582280 4.933134 5.654150 6.988986 22 H 4.690707 5.413477 6.478499 7.087306 8.264421 23 H 5.411694 6.027342 6.606581 6.890712 7.793022 24 H 4.673443 5.159919 5.237965 5.116402 5.780558 25 H 2.728244 3.199249 3.145515 2.826482 3.747386 26 O 1.413955 2.404466 3.729344 4.277845 5.658425 27 H 1.928610 2.378917 3.833617 4.659267 6.011925 28 H 1.088734 2.194301 2.805089 2.732841 4.075013 6 7 8 9 10 6 C 0.000000 7 C 1.395315 0.000000 8 C 2.407534 1.384782 0.000000 9 H 3.392538 2.147577 1.081765 0.000000 10 H 2.152731 1.082908 2.141652 2.475440 0.000000 11 H 1.083412 2.152926 3.388950 4.288706 2.480754 12 H 2.149174 3.394841 3.864585 4.946278 4.290299 13 H 3.378803 3.866304 3.405070 4.296770 4.949187 14 O 5.004812 4.180626 2.799202 2.467258 4.828570 15 C 5.870754 5.627788 4.512998 4.722100 6.520366 16 C 5.479319 5.449145 4.590880 4.993712 6.352047 17 C 6.424224 6.370372 5.596261 5.908101 7.173635 18 C 7.561464 7.325533 6.406330 6.513455 8.060636 19 C 7.852406 7.462650 6.353676 6.311005 8.197810 20 C 7.096321 6.689088 5.484277 5.459610 7.484837 21 H 7.630813 7.120758 5.823248 5.669547 7.884447 22 H 8.845135 8.371375 7.219656 7.062258 9.052734 23 H 8.377718 8.148697 7.298415 7.378577 8.826009 24 H 6.471870 6.568789 5.999509 6.411771 7.341424 25 H 4.689650 4.889825 4.231581 4.849827 5.854064 26 O 6.439523 6.097086 4.847999 4.923514 6.978952 27 H 6.611195 6.066138 4.733810 4.596023 6.845282 28 H 5.118309 5.162780 4.189768 4.690295 6.188881 11 12 13 14 15 11 H 0.000000 12 H 2.476059 0.000000 13 H 4.268494 2.442256 0.000000 14 O 6.064651 5.740215 3.998228 0.000000 15 C 6.891542 5.676164 3.499449 3.112369 0.000000 16 C 6.398971 5.110210 3.295991 4.016439 1.394866 17 C 7.259544 6.111192 4.576806 5.068154 2.418994 18 C 8.440103 7.407669 5.706112 5.380004 2.801144 19 C 8.822286 7.809954 5.825691 4.745058 2.419999 20 C 8.125079 7.051534 4.881796 3.595647 1.395065 21 H 8.692193 7.670662 5.404360 3.497052 2.149431 22 H 9.821972 8.876686 6.862922 5.402855 3.398035 23 H 9.200371 8.237154 6.680342 6.373155 3.884776 24 H 7.187840 6.051628 4.891525 5.903463 3.396304 25 H 5.556196 4.090466 2.466048 4.241821 2.154309 26 O 7.506390 6.284585 3.920252 2.654231 2.466492 27 H 7.690920 6.756797 4.504033 2.156585 2.789767 28 H 6.123460 4.517464 2.076222 3.221338 2.134630 16 17 18 19 20 16 C 0.000000 17 C 1.389923 0.000000 18 C 2.412613 1.392789 0.000000 19 C 2.776984 2.404589 1.391190 0.000000 20 C 2.403358 2.778011 2.413750 1.392461 0.000000 21 H 3.386132 3.859265 3.389822 2.143670 1.081316 22 H 3.860461 3.388997 2.149583 1.083540 2.146256 23 H 3.395411 2.153063 1.083634 2.151472 3.396681 24 H 2.143322 1.083238 2.151417 3.388852 3.861172 25 H 1.086273 2.143286 3.392287 3.863098 3.391363 26 O 3.730767 4.873670 5.085817 4.244473 2.858715 27 H 4.124229 5.171490 5.231862 4.259006 2.896534 28 H 2.701560 4.056503 4.793881 4.496596 3.324467 21 22 23 24 25 21 H 0.000000 22 H 2.462703 0.000000 23 H 4.284807 2.480336 0.000000 24 H 4.942404 4.288083 2.483021 0.000000 25 H 4.289418 4.946531 4.286306 2.458458 0.000000 26 O 2.513228 4.871714 6.142196 5.827302 4.072648 27 H 2.337671 4.765815 6.258085 6.168894 4.568589 28 H 3.628334 5.421438 5.857875 4.761427 2.544929 26 27 28 26 O 0.000000 27 H 0.968616 0.000000 28 H 2.009987 2.782565 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682464 1.143276 -0.888633 2 6 0 0.449788 1.223224 0.155219 3 6 0 1.669416 0.377306 0.069418 4 6 0 2.019284 -0.356534 -1.070498 5 6 0 3.187730 -1.110598 -1.090486 6 6 0 4.015329 -1.145872 0.026287 7 6 0 3.674537 -0.421242 1.168949 8 6 0 2.514442 0.334672 1.188848 9 1 0 2.242780 0.902817 2.068408 10 1 0 4.315888 -0.449691 2.041044 11 1 0 4.922799 -1.737475 0.009440 12 1 0 3.450420 -1.669479 -1.980118 13 1 0 1.400063 -0.342793 -1.956578 14 8 0 0.274758 2.009834 1.074043 15 6 0 -1.702483 0.114102 -0.403645 16 6 0 -1.433908 -1.248063 -0.537899 17 6 0 -2.322025 -2.196413 -0.044170 18 6 0 -3.497378 -1.795087 0.586182 19 6 0 -3.774461 -0.438167 0.718095 20 6 0 -2.881925 0.511057 0.226870 21 1 0 -3.112217 1.562801 0.327092 22 1 0 -4.691189 -0.115047 1.196908 23 1 0 -4.192932 -2.533875 0.966525 24 1 0 -2.101903 -3.250167 -0.164810 25 1 0 -0.530310 -1.576309 -1.043621 26 8 0 -1.220184 2.437344 -1.077080 27 1 0 -1.240369 2.858139 -0.204875 28 1 0 -0.314916 0.823683 -1.862342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9406324 0.3422527 0.2941892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.1316431380 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.36D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999030 0.039846 -0.009676 -0.016070 Ang= 5.05 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999410 0.030161 -0.010355 -0.012765 Ang= 3.94 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13674675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1409 255. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2110 1052. Error on total polarization charges = 0.01800 SCF Done: E(RB3LYP) = -691.372089341 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002184811 -0.003778269 -0.003014850 2 6 -0.001154163 0.001985936 -0.000275667 3 6 -0.001768344 0.000280872 0.000650938 4 6 0.000531249 0.000005413 -0.000347941 5 6 -0.000034855 0.000128195 -0.000487025 6 6 -0.000522198 0.000196065 0.000235473 7 6 0.000433030 -0.000450834 0.000309590 8 6 0.000060074 0.000346537 -0.000316077 9 1 -0.000176769 0.000025735 0.000031199 10 1 0.000006786 -0.000006195 0.000094541 11 1 -0.000006905 0.000131166 -0.000023350 12 1 -0.000047133 0.000121108 -0.000039368 13 1 -0.000079216 0.000672251 -0.000432487 14 8 0.002140282 0.000014407 0.001467760 15 6 -0.001751731 0.001521884 0.001091259 16 6 0.001847152 -0.001861938 -0.000319452 17 6 -0.000552413 -0.001075897 -0.001180813 18 6 0.000203778 -0.000102758 0.000584672 19 6 0.000492997 -0.000238861 -0.000784632 20 6 0.000340854 -0.000157545 0.000935536 21 1 -0.000042684 0.000611131 -0.000256724 22 1 -0.000042258 0.000149111 0.000144978 23 1 0.000191688 0.000075348 0.000102121 24 1 -0.000150411 -0.000183580 0.000220697 25 1 -0.002229127 0.000428539 -0.000104634 26 8 -0.001910840 -0.001523601 -0.000783858 27 1 0.000604782 0.001633084 0.001236765 28 1 0.001431563 0.001052696 0.001261348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778269 RMS 0.001016286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234250 RMS 0.000775730 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 DE= -2.26D-03 DEPred=-1.04D-02 R= 2.18D-01 Trust test= 2.18D-01 RLast= 8.82D-01 DXMaxT set to 2.46D+00 ITU= 0 0 1 0 1 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00283 0.00719 0.01254 0.01403 Eigenvalues --- 0.01707 0.01867 0.02092 0.02141 0.02159 Eigenvalues --- 0.02165 0.02177 0.02181 0.02192 0.02196 Eigenvalues --- 0.02198 0.02199 0.02201 0.02202 0.02211 Eigenvalues --- 0.02224 0.02230 0.04239 0.05205 0.06262 Eigenvalues --- 0.07826 0.14160 0.15350 0.15928 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16134 0.16212 0.16369 0.20123 0.21769 Eigenvalues --- 0.21948 0.22002 0.22013 0.22583 0.23489 Eigenvalues --- 0.23880 0.24228 0.25894 0.27717 0.31713 Eigenvalues --- 0.33131 0.34568 0.35544 0.35566 0.35572 Eigenvalues --- 0.35582 0.35585 0.35613 0.35632 0.35670 Eigenvalues --- 0.35748 0.35875 0.40218 0.41321 0.42234 Eigenvalues --- 0.42418 0.42596 0.45648 0.45732 0.46171 Eigenvalues --- 0.46539 0.46761 0.46998 0.47105 0.47695 Eigenvalues --- 0.54137 0.60388 0.95685 RFO step: Lambda=-1.17174800D-03 EMin= 8.40607175D-04 Quartic linear search produced a step of 0.08401. Iteration 1 RMS(Cart)= 0.12105584 RMS(Int)= 0.00395855 Iteration 2 RMS(Cart)= 0.00707960 RMS(Int)= 0.00003270 Iteration 3 RMS(Cart)= 0.00002855 RMS(Int)= 0.00002903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91411 0.00170 -0.00178 0.00306 0.00128 2.91539 R2 2.88754 0.00180 0.00081 0.00962 0.01043 2.89798 R3 2.67199 -0.00009 -0.00176 -0.00959 -0.01134 2.66065 R4 2.05741 0.00025 0.00053 0.00227 0.00280 2.06021 R5 2.80955 -0.00185 -0.00003 -0.00662 -0.00665 2.80291 R6 2.30951 -0.00072 0.00036 0.00096 0.00132 2.31083 R7 2.64584 -0.00050 -0.00019 -0.00161 -0.00179 2.64405 R8 2.65169 -0.00010 -0.00009 -0.00047 -0.00055 2.65114 R9 2.62820 -0.00048 0.00006 -0.00077 -0.00071 2.62749 R10 2.04297 0.00025 0.00009 0.00071 0.00080 2.04377 R11 2.62757 0.00050 -0.00004 0.00084 0.00080 2.62836 R12 2.04649 -0.00010 0.00004 -0.00011 -0.00007 2.04642 R13 2.63676 -0.00019 0.00008 -0.00001 0.00006 2.63683 R14 2.04735 -0.00008 0.00002 -0.00014 -0.00013 2.04723 R15 2.61686 0.00039 -0.00010 0.00028 0.00018 2.61704 R16 2.04640 0.00009 -0.00003 0.00016 0.00014 2.04654 R17 2.04424 0.00014 -0.00002 0.00040 0.00038 2.04462 R18 2.63591 0.00215 -0.00110 0.00179 0.00070 2.63661 R19 2.63629 -0.00052 0.00042 -0.00244 -0.00201 2.63428 R20 2.62657 0.00080 -0.00013 -0.00049 -0.00062 2.62596 R21 2.05276 -0.00214 0.00057 -0.00266 -0.00209 2.05067 R22 2.63199 -0.00062 0.00008 0.00109 0.00116 2.63315 R23 2.04702 0.00022 -0.00006 0.00040 0.00035 2.04737 R24 2.62897 0.00021 0.00010 -0.00104 -0.00095 2.62802 R25 2.04777 -0.00020 0.00006 -0.00039 -0.00034 2.04743 R26 2.63137 -0.00003 -0.00013 0.00121 0.00108 2.63245 R27 2.04759 0.00004 -0.00001 0.00009 0.00008 2.04767 R28 2.04339 0.00066 -0.00028 0.00086 0.00057 2.04397 R29 1.83042 0.00133 0.00011 0.00237 0.00248 1.83290 A1 1.88620 0.00201 -0.00275 -0.00415 -0.00696 1.87924 A2 1.89863 -0.00125 0.00158 -0.00205 -0.00058 1.89806 A3 1.95276 -0.00086 0.00019 -0.00536 -0.00516 1.94760 A4 1.98763 -0.00153 -0.00030 -0.01177 -0.01211 1.97552 A5 1.88757 0.00086 0.00099 0.01618 0.01720 1.90478 A6 1.85235 0.00068 0.00038 0.00709 0.00750 1.85985 A7 2.13383 -0.00168 -0.00014 -0.00719 -0.00748 2.12635 A8 2.02320 0.00323 -0.00098 0.00880 0.00767 2.03087 A9 2.12596 -0.00155 0.00114 -0.00204 -0.00104 2.12492 A10 2.15338 -0.00217 0.00016 -0.00784 -0.00772 2.14566 A11 2.05472 0.00142 -0.00019 0.00443 0.00420 2.05892 A12 2.07498 0.00075 0.00003 0.00320 0.00321 2.07819 A13 2.10112 -0.00024 0.00004 -0.00116 -0.00113 2.09999 A14 2.11473 -0.00052 0.00014 -0.00401 -0.00389 2.11084 A15 2.06726 0.00076 -0.00017 0.00507 0.00488 2.07214 A16 2.09701 -0.00012 0.00001 -0.00069 -0.00068 2.09633 A17 2.08909 -0.00001 -0.00006 -0.00023 -0.00030 2.08879 A18 2.09708 0.00013 0.00006 0.00092 0.00097 2.09806 A19 2.09347 0.00028 -0.00014 0.00102 0.00087 2.09434 A20 2.09429 -0.00008 0.00005 0.00013 0.00018 2.09447 A21 2.09543 -0.00020 0.00008 -0.00114 -0.00106 2.09437 A22 2.09424 -0.00022 0.00011 -0.00016 -0.00005 2.09419 A23 2.09579 0.00008 0.00002 0.00003 0.00006 2.09585 A24 2.09315 0.00014 -0.00013 0.00012 -0.00001 2.09314 A25 2.10554 -0.00045 -0.00005 -0.00222 -0.00227 2.10327 A26 2.07311 0.00021 0.00005 0.00116 0.00121 2.07432 A27 2.10454 0.00024 -0.00001 0.00106 0.00105 2.10558 A28 2.09285 0.00251 0.00086 0.00699 0.00783 2.10069 A29 2.11317 -0.00184 -0.00121 -0.00605 -0.00728 2.10588 A30 2.07620 -0.00064 0.00029 -0.00049 -0.00020 2.07599 A31 2.10492 0.00022 -0.00024 0.00054 0.00031 2.10523 A32 2.09447 0.00045 -0.00003 0.00119 0.00116 2.09563 A33 2.08371 -0.00067 0.00026 -0.00178 -0.00152 2.08218 A34 2.09830 -0.00037 0.00038 -0.00016 0.00021 2.09851 A35 2.08786 0.00031 -0.00055 -0.00040 -0.00096 2.08690 A36 2.09693 0.00006 0.00017 0.00064 0.00081 2.09773 A37 2.08523 0.00018 -0.00024 -0.00098 -0.00123 2.08399 A38 2.09910 -0.00018 0.00022 -0.00010 0.00011 2.09921 A39 2.09885 0.00000 0.00002 0.00105 0.00107 2.09992 A40 2.09877 0.00045 -0.00016 0.00114 0.00098 2.09974 A41 2.09586 -0.00013 0.00006 0.00121 0.00127 2.09714 A42 2.08852 -0.00032 0.00009 -0.00232 -0.00223 2.08630 A43 2.10294 0.00017 -0.00004 -0.00009 -0.00015 2.10279 A44 2.09290 -0.00008 -0.00049 0.00136 0.00085 2.09375 A45 2.08729 -0.00010 0.00054 -0.00137 -0.00085 2.08645 A46 1.86033 0.00048 -0.00300 -0.00843 -0.01143 1.84890 D1 1.59211 0.00117 -0.02922 -0.05765 -0.08687 1.50523 D2 -1.52831 0.00079 -0.02465 -0.03518 -0.05981 -1.58812 D3 -2.52492 -0.00022 -0.03032 -0.07600 -0.10633 -2.63126 D4 0.63785 -0.00060 -0.02575 -0.05353 -0.07927 0.55858 D5 -0.48413 -0.00066 -0.02878 -0.07172 -0.10052 -0.58465 D6 2.67864 -0.00104 -0.02421 -0.04925 -0.07345 2.60519 D7 -1.35023 -0.00131 -0.00734 -0.13095 -0.13824 -1.48847 D8 1.74353 -0.00068 -0.00917 -0.11963 -0.12874 1.61479 D9 2.82127 -0.00016 -0.00717 -0.11778 -0.12501 2.69626 D10 -0.36816 0.00046 -0.00900 -0.10646 -0.11551 -0.48366 D11 0.76692 -0.00067 -0.00814 -0.13041 -0.13855 0.62837 D12 -2.42250 -0.00005 -0.00996 -0.11909 -0.12905 -2.55155 D13 -0.67442 0.00031 0.01438 0.15505 0.16942 -0.50500 D14 1.43031 0.00097 0.01182 0.14055 0.15238 1.58270 D15 -2.77833 0.00161 0.01312 0.15849 0.17160 -2.60674 D16 0.22419 0.00066 0.00184 0.09590 0.09770 0.32189 D17 -2.93271 0.00033 0.00191 0.08005 0.08196 -2.85074 D18 -2.93982 0.00111 -0.00295 0.07223 0.06928 -2.87053 D19 0.18647 0.00078 -0.00289 0.05639 0.05354 0.24001 D20 3.12270 -0.00017 0.00031 -0.00919 -0.00883 3.11387 D21 -0.00535 0.00005 0.00025 0.00018 0.00045 -0.00490 D22 -0.00342 0.00016 0.00024 0.00682 0.00707 0.00365 D23 -3.13148 0.00038 0.00019 0.01619 0.01635 -3.11512 D24 -3.12835 0.00011 0.00014 0.00613 0.00633 -3.12203 D25 0.01392 0.00024 -0.00008 0.01108 0.01104 0.02496 D26 -0.00135 -0.00023 0.00020 -0.00907 -0.00889 -0.01024 D27 3.14091 -0.00010 -0.00002 -0.00413 -0.00417 3.13674 D28 0.00517 0.00002 -0.00046 -0.00009 -0.00053 0.00464 D29 -3.13553 0.00006 -0.00024 0.00226 0.00203 -3.13350 D30 3.13359 -0.00020 -0.00041 -0.00927 -0.00968 3.12392 D31 -0.00711 -0.00016 -0.00018 -0.00692 -0.00711 -0.01422 D32 -0.00214 -0.00013 0.00023 -0.00454 -0.00432 -0.00646 D33 3.13706 0.00002 0.00032 0.00130 0.00162 3.13868 D34 3.13856 -0.00017 0.00001 -0.00691 -0.00691 3.13166 D35 -0.00542 -0.00002 0.00010 -0.00107 -0.00097 -0.00639 D36 -0.00262 0.00005 0.00021 0.00231 0.00252 -0.00010 D37 3.13818 0.00009 0.00014 0.00323 0.00337 3.14155 D38 3.14137 -0.00010 0.00012 -0.00354 -0.00342 3.13794 D39 -0.00102 -0.00006 0.00005 -0.00262 -0.00257 -0.00360 D40 0.00437 0.00013 -0.00043 0.00456 0.00414 0.00851 D41 -3.13791 -0.00001 -0.00021 -0.00047 -0.00066 -3.13858 D42 -3.13643 0.00009 -0.00036 0.00365 0.00329 -3.13314 D43 0.00448 -0.00005 -0.00013 -0.00139 -0.00152 0.00296 D44 3.08755 0.00067 -0.00171 0.00621 0.00452 3.09207 D45 -0.06822 0.00070 -0.00200 0.00255 0.00056 -0.06765 D46 -0.00722 0.00009 0.00010 -0.00472 -0.00462 -0.01184 D47 3.12020 0.00013 -0.00019 -0.00837 -0.00857 3.11162 D48 -3.09059 -0.00074 0.00156 -0.00699 -0.00541 -3.09600 D49 0.06219 -0.00051 0.00153 0.00302 0.00457 0.06676 D50 0.00362 -0.00004 -0.00024 0.00443 0.00418 0.00780 D51 -3.12679 0.00019 -0.00027 0.01444 0.01416 -3.11263 D52 0.00579 -0.00018 -0.00012 -0.00255 -0.00267 0.00311 D53 3.13224 0.00010 -0.00018 0.00334 0.00316 3.13540 D54 -3.12172 -0.00022 0.00017 0.00106 0.00123 -3.12049 D55 0.00473 0.00006 0.00011 0.00695 0.00706 0.01180 D56 -0.00064 0.00022 0.00029 0.01010 0.01038 0.00974 D57 3.13569 0.00016 0.00018 0.00334 0.00352 3.13921 D58 -3.12701 -0.00007 0.00035 0.00418 0.00453 -3.12249 D59 0.00932 -0.00013 0.00024 -0.00258 -0.00234 0.00698 D60 -0.00295 -0.00017 -0.00043 -0.01039 -0.01082 -0.01377 D61 3.12968 -0.00003 -0.00066 -0.00605 -0.00669 3.12298 D62 -3.13928 -0.00011 -0.00033 -0.00362 -0.00395 3.13996 D63 -0.00666 0.00002 -0.00055 0.00072 0.00018 -0.00648 D64 0.00144 0.00008 0.00042 0.00313 0.00355 0.00500 D65 3.13188 -0.00015 0.00044 -0.00683 -0.00637 3.12551 D66 -3.13122 -0.00005 0.00064 -0.00121 -0.00056 -3.13178 D67 -0.00078 -0.00029 0.00066 -0.01117 -0.01049 -0.01127 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.600806 0.001800 NO RMS Displacement 0.122822 0.001200 NO Predicted change in Energy=-8.517586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309259 0.763724 -0.584591 2 6 0 0.437477 1.220426 0.883432 3 6 0 1.181820 0.423149 1.888561 4 6 0 2.113032 -0.561453 1.540594 5 6 0 2.804486 -1.254025 2.528250 6 6 0 2.569734 -0.975101 3.870492 7 6 0 1.644637 0.006571 4.227580 8 6 0 0.960499 0.703035 3.245349 9 1 0 0.242937 1.468270 3.510258 10 1 0 1.460724 0.224861 5.272268 11 1 0 3.107486 -1.517664 4.638663 12 1 0 3.528394 -2.008748 2.247062 13 1 0 2.325125 -0.784684 0.503840 14 8 0 -0.151657 2.248489 1.185658 15 6 0 -0.899866 -0.175098 -0.676173 16 6 0 -0.760825 -1.533878 -0.391459 17 6 0 -1.863935 -2.378593 -0.415591 18 6 0 -3.125364 -1.876607 -0.729244 19 6 0 -3.267607 -0.526067 -1.028954 20 6 0 -2.161878 0.320723 -0.999779 21 1 0 -2.283857 1.366006 -1.249591 22 1 0 -4.239901 -0.126168 -1.291397 23 1 0 -3.985520 -2.535060 -0.750410 24 1 0 -1.735558 -3.432024 -0.197402 25 1 0 0.217685 -1.944559 -0.164639 26 8 0 0.190344 1.902420 -1.404079 27 1 0 -0.232736 2.581801 -0.856165 28 1 0 1.200564 0.232159 -0.918637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542759 0.000000 3 C 2.644586 1.483234 0.000000 4 C 3.086438 2.532675 1.399170 0.000000 5 C 4.470710 3.798825 2.419744 1.390406 0.000000 6 C 5.289709 4.276610 2.794541 2.410002 1.390870 7 C 5.051089 3.756862 2.420485 2.786026 2.412898 8 C 3.885387 2.473843 1.402923 2.415254 2.782913 9 H 4.155547 2.645655 2.145619 3.390665 3.864811 10 H 5.993249 4.615200 3.400967 3.869003 3.394471 11 H 6.349581 5.359837 3.877886 3.391358 2.148291 12 H 5.105652 4.673416 3.398389 2.144063 1.082920 13 H 2.765134 2.779887 2.164130 1.081515 2.132676 14 O 2.356003 1.222838 2.367299 3.626372 4.775871 15 C 1.533544 2.483613 3.356959 3.760436 5.015440 16 C 2.541920 3.263045 3.578033 3.596873 4.616760 17 C 3.824329 4.465075 4.736613 4.790086 5.632496 18 C 4.334617 4.988604 5.540182 5.858548 6.794262 19 C 3.828183 4.520520 5.404656 5.962810 7.074881 20 C 2.544632 3.333556 4.419652 5.050405 6.292186 21 H 2.743942 3.460727 4.769476 5.552735 6.857688 22 H 4.688959 5.331140 6.309433 6.969176 8.092291 23 H 5.417988 6.027935 6.512800 6.807066 7.648192 24 H 4.683534 5.247434 5.265424 5.106119 5.725806 25 H 2.742178 3.341240 3.278906 2.900541 3.797372 26 O 1.407953 2.399770 3.743361 4.294008 5.679798 27 H 1.916485 2.308403 3.767529 4.596426 5.949164 28 H 1.090218 2.192357 2.813751 2.740481 4.081954 6 7 8 9 10 6 C 0.000000 7 C 1.395349 0.000000 8 C 2.407609 1.384877 0.000000 9 H 3.393201 2.148459 1.081969 0.000000 10 H 2.152855 1.082980 2.141793 2.476641 0.000000 11 H 1.083345 2.152257 3.388566 4.288909 2.479853 12 H 2.150111 3.395954 3.865802 4.947680 4.291402 13 H 3.380894 3.867220 3.404612 4.295330 4.950179 14 O 5.000584 4.184037 2.804933 2.483589 4.836862 15 C 5.774971 5.527594 4.428364 4.640351 6.412199 16 C 5.437747 5.430908 4.603598 5.024324 6.332950 17 C 6.324375 6.289525 5.556648 5.886387 7.084001 18 C 7.375936 7.132277 6.256694 6.364513 7.840059 19 C 7.634183 7.214222 6.136549 6.075010 7.913685 20 C 6.912804 6.474067 5.283609 5.238362 7.243688 21 H 7.433262 6.876084 5.582998 5.389927 7.606494 22 H 8.587021 8.068737 6.950814 6.759731 8.700693 23 H 8.170530 7.933406 7.135436 7.215247 8.576210 24 H 6.412470 6.544472 6.018303 6.455545 7.314801 25 H 4.770144 5.013451 4.380587 5.015267 5.984270 26 O 6.462409 6.117581 4.863008 4.933757 7.000120 27 H 6.545738 6.000067 4.666475 4.531210 6.780905 28 H 5.125219 5.170266 4.197397 4.696822 6.196374 11 12 13 14 15 11 H 0.000000 12 H 2.477515 0.000000 13 H 4.271546 2.446428 0.000000 14 O 6.060459 5.726554 3.974854 0.000000 15 C 6.790348 5.614005 3.487778 3.146426 0.000000 16 C 6.345567 5.058132 3.299385 4.143028 1.395234 17 C 7.141548 6.025256 4.575382 5.187078 2.419241 18 C 8.233570 7.290292 5.693911 5.433801 2.801927 19 C 8.587605 7.688709 5.804739 4.723537 2.419469 20 C 7.933341 6.953245 4.859629 3.540255 1.394000 21 H 8.488443 7.576134 5.379842 3.354920 2.149242 22 H 9.543897 8.741351 6.837843 5.337465 3.396577 23 H 8.965932 8.106833 6.667923 6.428779 3.885382 24 H 7.106854 5.975810 4.897887 6.057212 3.396346 25 H 5.621823 4.096489 2.496694 4.420561 2.154432 26 O 7.531363 6.306397 3.926573 2.635045 2.456519 27 H 7.625997 6.696958 4.441338 2.070437 2.842174 28 H 6.130401 4.523506 2.078954 3.212810 2.153243 16 17 18 19 20 16 C 0.000000 17 C 1.389596 0.000000 18 C 2.413008 1.393403 0.000000 19 C 2.775975 2.403823 1.390690 0.000000 20 C 2.402613 2.777833 2.414488 1.393033 0.000000 21 H 3.386051 3.859264 3.390197 2.143918 1.081620 22 H 3.859470 3.389052 2.149941 1.083583 2.145444 23 H 3.395565 2.153534 1.083455 2.151520 3.397550 24 H 2.142596 1.083421 2.152612 3.388693 3.861174 25 H 1.085167 2.141145 3.391072 3.860883 3.389879 26 O 3.706517 4.850180 5.072511 4.242133 2.863245 27 H 4.175362 5.240270 5.316090 4.347314 2.975683 28 H 2.691441 4.057122 4.816266 4.533391 3.364587 21 22 23 24 25 21 H 0.000000 22 H 2.460578 0.000000 23 H 4.285225 2.481962 0.000000 24 H 4.942553 4.289201 2.484490 0.000000 25 H 4.288901 4.944310 4.284711 2.455358 0.000000 26 O 2.536390 4.873904 6.128324 5.798401 4.041807 27 H 2.416617 4.855914 6.346403 6.233661 4.600980 28 H 3.679175 5.464981 5.880584 4.750498 2.504529 26 27 28 26 O 0.000000 27 H 0.969930 0.000000 28 H 2.011460 2.753011 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689654 1.177709 -0.918551 2 6 0 0.453251 1.288795 0.111756 3 6 0 1.638434 0.398241 0.064439 4 6 0 2.001889 -0.324469 -1.077169 5 6 0 3.143356 -1.118353 -1.071482 6 6 0 3.928779 -1.202916 0.073280 7 6 0 3.575878 -0.484251 1.216075 8 6 0 2.443651 0.313189 1.210119 9 1 0 2.161725 0.877118 2.089414 10 1 0 4.186399 -0.549099 2.108210 11 1 0 4.816317 -1.824126 0.076664 12 1 0 3.419081 -1.667389 -1.963249 13 1 0 1.416729 -0.261992 -1.984561 14 8 0 0.304703 2.115569 1.000413 15 6 0 -1.672718 0.115913 -0.410680 16 6 0 -1.455733 -1.234753 -0.685082 17 6 0 -2.310445 -2.206163 -0.178322 18 6 0 -3.399981 -1.840272 0.609465 19 6 0 -3.630205 -0.494457 0.873657 20 6 0 -2.769982 0.478148 0.369085 21 1 0 -2.969104 1.522197 0.569621 22 1 0 -4.483664 -0.195094 1.470434 23 1 0 -4.068073 -2.596970 1.003085 24 1 0 -2.129301 -3.249601 -0.406853 25 1 0 -0.623332 -1.535118 -1.313156 26 8 0 -1.278463 2.446413 -1.079874 27 1 0 -1.157815 2.905468 -0.234015 28 1 0 -0.318002 0.880600 -1.899456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8986159 0.3544099 0.3018826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.4323328630 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.004654 -0.001680 -0.000221 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1659 159. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1377 888. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -691.373104303 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882133 -0.005078255 -0.000919536 2 6 -0.002977897 0.000276235 0.000252444 3 6 -0.000374570 0.001053220 0.000691724 4 6 0.000684181 -0.000352535 -0.000336002 5 6 0.000096812 0.000068393 -0.000275070 6 6 -0.000239689 0.000347327 0.000047721 7 6 0.000270330 -0.000496884 0.000367474 8 6 -0.000182706 -0.000069686 -0.000351303 9 1 -0.000030041 0.000002713 0.000026097 10 1 0.000021645 -0.000051622 0.000051546 11 1 -0.000042237 -0.000020103 -0.000034458 12 1 -0.000005861 0.000057979 0.000094258 13 1 -0.000068010 0.000223023 0.000060001 14 8 0.002812618 0.000247256 -0.000126879 15 6 0.001765168 0.000708779 0.000870279 16 6 0.001741359 -0.000690482 -0.000715646 17 6 -0.001418754 -0.001067909 -0.000439709 18 6 0.001203653 -0.000668109 0.000118709 19 6 0.000438110 0.001006929 -0.000359311 20 6 -0.000849225 -0.000334920 -0.000002771 21 1 0.000074348 0.000599461 0.000278798 22 1 -0.000089207 -0.000026567 0.000158788 23 1 0.000102885 0.000024400 0.000036892 24 1 -0.000232358 -0.000130982 0.000037008 25 1 -0.001273264 0.000444290 0.000391956 26 8 -0.001806255 0.002319257 -0.001701589 27 1 -0.000176362 0.002012048 0.000191382 28 1 -0.000326809 -0.000403258 0.001587197 ------------------------------------------------------------------- Cartesian Forces: Max 0.005078255 RMS 0.001003599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004549365 RMS 0.000675601 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.01D-03 DEPred=-8.52D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 4.1293D+00 1.5099D+00 Trust test= 1.19D+00 RLast= 5.03D-01 DXMaxT set to 2.46D+00 ITU= 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00060 0.00268 0.00665 0.01181 0.01393 Eigenvalues --- 0.01747 0.01881 0.02096 0.02144 0.02163 Eigenvalues --- 0.02167 0.02180 0.02183 0.02195 0.02196 Eigenvalues --- 0.02198 0.02199 0.02202 0.02202 0.02210 Eigenvalues --- 0.02224 0.02273 0.04231 0.05743 0.06465 Eigenvalues --- 0.07900 0.12614 0.15348 0.15955 0.15990 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16066 0.16177 0.16542 0.20115 0.21807 Eigenvalues --- 0.21988 0.22007 0.22031 0.22459 0.23438 Eigenvalues --- 0.23750 0.24335 0.25178 0.27184 0.31787 Eigenvalues --- 0.34026 0.34331 0.35320 0.35556 0.35571 Eigenvalues --- 0.35577 0.35585 0.35587 0.35616 0.35633 Eigenvalues --- 0.35728 0.35748 0.40515 0.41706 0.42422 Eigenvalues --- 0.42557 0.43317 0.45656 0.45780 0.46178 Eigenvalues --- 0.46697 0.46906 0.47010 0.47391 0.47769 Eigenvalues --- 0.53723 0.62436 0.95715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-1.40230345D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.22007967 RMS(Int)= 0.04705267 Iteration 2 RMS(Cart)= 0.17274337 RMS(Int)= 0.00711508 Iteration 3 RMS(Cart)= 0.01151388 RMS(Int)= 0.00010784 Iteration 4 RMS(Cart)= 0.00005330 RMS(Int)= 0.00010310 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91539 0.00083 0.00256 0.00411 0.00668 2.92207 R2 2.89798 -0.00110 0.02087 -0.01335 0.00752 2.90550 R3 2.66065 0.00455 -0.02268 0.02118 -0.00150 2.65915 R4 2.06021 -0.00056 0.00561 -0.00687 -0.00126 2.05896 R5 2.80291 -0.00011 -0.01330 0.00564 -0.00765 2.79525 R6 2.31083 -0.00118 0.00264 -0.00523 -0.00259 2.30824 R7 2.64405 0.00043 -0.00359 0.00221 -0.00137 2.64268 R8 2.65114 -0.00003 -0.00110 0.00024 -0.00086 2.65028 R9 2.62749 -0.00018 -0.00142 -0.00070 -0.00212 2.62537 R10 2.04377 -0.00012 0.00159 -0.00042 0.00118 2.04494 R11 2.62836 0.00012 0.00159 0.00018 0.00177 2.63013 R12 2.04642 -0.00007 -0.00015 -0.00042 -0.00057 2.04586 R13 2.63683 -0.00027 0.00013 -0.00115 -0.00103 2.63580 R14 2.04723 -0.00004 -0.00025 -0.00010 -0.00035 2.04688 R15 2.61704 0.00046 0.00036 0.00205 0.00240 2.61944 R16 2.04654 0.00004 0.00027 0.00002 0.00029 2.04683 R17 2.04462 0.00003 0.00077 -0.00044 0.00033 2.04495 R18 2.63661 0.00115 0.00139 0.00512 0.00652 2.64313 R19 2.63428 0.00028 -0.00403 0.00584 0.00182 2.63610 R20 2.62596 0.00115 -0.00124 0.00862 0.00739 2.63335 R21 2.05067 -0.00123 -0.00418 -0.00845 -0.01263 2.03804 R22 2.63315 -0.00092 0.00232 -0.00797 -0.00565 2.62750 R23 2.04737 0.00011 0.00069 0.00030 0.00099 2.04836 R24 2.62802 0.00078 -0.00189 0.00618 0.00428 2.63231 R25 2.04743 -0.00010 -0.00068 -0.00020 -0.00088 2.04656 R26 2.63245 -0.00063 0.00216 -0.00683 -0.00467 2.62778 R27 2.04767 0.00003 0.00016 0.00008 0.00025 2.04792 R28 2.04397 0.00051 0.00115 0.00260 0.00375 2.04772 R29 1.83290 0.00159 0.00497 0.00222 0.00719 1.84009 A1 1.87924 0.00207 -0.01392 0.01065 -0.00341 1.87584 A2 1.89806 -0.00126 -0.00115 0.02042 0.01894 1.91700 A3 1.94760 -0.00071 -0.01031 -0.01117 -0.02178 1.92582 A4 1.97552 -0.00082 -0.02421 -0.00504 -0.02920 1.94632 A5 1.90478 -0.00077 0.03441 -0.04078 -0.00631 1.89847 A6 1.85985 0.00142 0.01500 0.02543 0.04057 1.90042 A7 2.12635 -0.00014 -0.01495 0.00449 -0.01075 2.11560 A8 2.03087 0.00094 0.01535 0.00058 0.01563 2.04650 A9 2.12492 -0.00076 -0.00208 -0.00369 -0.00605 2.11887 A10 2.14566 -0.00079 -0.01544 -0.00082 -0.01634 2.12932 A11 2.05892 0.00075 0.00840 0.00273 0.01104 2.06996 A12 2.07819 0.00004 0.00642 -0.00126 0.00511 2.08330 A13 2.09999 -0.00005 -0.00225 -0.00019 -0.00245 2.09755 A14 2.11084 -0.00016 -0.00779 0.00160 -0.00624 2.10460 A15 2.07214 0.00021 0.00975 -0.00123 0.00847 2.08060 A16 2.09633 -0.00003 -0.00136 0.00048 -0.00087 2.09546 A17 2.08879 0.00010 -0.00060 0.00176 0.00115 2.08994 A18 2.09806 -0.00007 0.00195 -0.00222 -0.00028 2.09778 A19 2.09434 0.00021 0.00175 0.00122 0.00295 2.09729 A20 2.09447 -0.00012 0.00037 -0.00189 -0.00153 2.09295 A21 2.09437 -0.00009 -0.00212 0.00071 -0.00142 2.09295 A22 2.09419 -0.00009 -0.00010 -0.00184 -0.00195 2.09224 A23 2.09585 -0.00002 0.00011 0.00022 0.00034 2.09619 A24 2.09314 0.00011 -0.00001 0.00162 0.00161 2.09475 A25 2.10327 -0.00009 -0.00453 0.00167 -0.00285 2.10042 A26 2.07432 0.00006 0.00242 -0.00025 0.00215 2.07647 A27 2.10558 0.00002 0.00209 -0.00138 0.00069 2.10628 A28 2.10069 0.00132 0.01567 0.01318 0.02880 2.12949 A29 2.10588 -0.00121 -0.01456 -0.01254 -0.02714 2.07874 A30 2.07599 -0.00010 -0.00041 -0.00163 -0.00208 2.07391 A31 2.10523 -0.00004 0.00061 -0.00006 0.00050 2.10573 A32 2.09563 0.00018 0.00233 -0.00240 -0.00012 2.09551 A33 2.08218 -0.00014 -0.00304 0.00232 -0.00078 2.08141 A34 2.09851 -0.00047 0.00042 -0.00374 -0.00335 2.09516 A35 2.08690 0.00048 -0.00191 0.00751 0.00557 2.09247 A36 2.09773 -0.00001 0.00162 -0.00396 -0.00237 2.09536 A37 2.08399 0.00053 -0.00246 0.00588 0.00338 2.08737 A38 2.09921 -0.00032 0.00022 -0.00384 -0.00363 2.09558 A39 2.09992 -0.00021 0.00214 -0.00190 0.00023 2.10015 A40 2.09974 0.00014 0.00195 -0.00151 0.00041 2.10015 A41 2.09714 -0.00015 0.00255 -0.00200 0.00054 2.09768 A42 2.08630 0.00001 -0.00445 0.00345 -0.00100 2.08529 A43 2.10279 -0.00005 -0.00029 0.00126 0.00092 2.10371 A44 2.09375 -0.00018 0.00170 0.00420 0.00587 2.09962 A45 2.08645 0.00023 -0.00169 -0.00493 -0.00665 2.07979 A46 1.84890 0.00208 -0.02286 0.03807 0.01521 1.86412 D1 1.50523 0.00027 -0.17375 -0.13825 -0.31198 1.19325 D2 -1.58812 -0.00075 -0.11962 -0.17030 -0.28970 -1.87782 D3 -2.63126 -0.00022 -0.21267 -0.12559 -0.33829 -2.96954 D4 0.55858 -0.00124 -0.15854 -0.15764 -0.31600 0.24258 D5 -0.58465 0.00032 -0.20104 -0.08833 -0.28967 -0.87432 D6 2.60519 -0.00070 -0.14691 -0.12039 -0.26738 2.33780 D7 -1.48847 -0.00077 -0.27648 -0.04040 -0.31671 -1.80518 D8 1.61479 -0.00038 -0.25748 -0.07073 -0.32806 1.28673 D9 2.69626 -0.00010 -0.25001 -0.07009 -0.32021 2.37605 D10 -0.48366 0.00029 -0.23101 -0.10043 -0.33156 -0.81522 D11 0.62837 -0.00085 -0.27709 -0.07131 -0.34844 0.27993 D12 -2.55155 -0.00045 -0.25809 -0.10165 -0.35979 -2.91134 D13 -0.50500 -0.00034 0.33884 0.05606 0.39528 -0.10972 D14 1.58270 0.00089 0.30477 0.08028 0.38520 1.96790 D15 -2.60674 0.00039 0.34320 0.04376 0.38642 -2.22032 D16 0.32189 0.00004 0.19541 -0.03590 0.15931 0.48120 D17 -2.85074 -0.00000 0.16392 -0.01124 0.15257 -2.69818 D18 -2.87053 0.00116 0.13857 -0.00199 0.13668 -2.73385 D19 0.24001 0.00112 0.10708 0.02266 0.12994 0.36996 D20 3.11387 -0.00004 -0.01767 0.01227 -0.00525 3.10863 D21 -0.00490 0.00005 0.00090 0.00312 0.00405 -0.00085 D22 0.00365 -0.00001 0.01414 -0.01271 0.00145 0.00510 D23 -3.11512 0.00008 0.03270 -0.02187 0.01075 -3.10438 D24 -3.12203 -0.00002 0.01266 -0.01044 0.00236 -3.11967 D25 0.02496 0.00005 0.02209 -0.01823 0.00399 0.02895 D26 -0.01024 -0.00008 -0.01778 0.01324 -0.00460 -0.01484 D27 3.13674 -0.00000 -0.00834 0.00545 -0.00296 3.13378 D28 0.00464 0.00008 -0.00107 0.00346 0.00243 0.00707 D29 -3.13350 0.00005 0.00407 -0.00486 -0.00077 -3.13427 D30 3.12392 -0.00001 -0.01936 0.01245 -0.00693 3.11699 D31 -0.01422 -0.00005 -0.01422 0.00413 -0.01013 -0.02435 D32 -0.00646 -0.00006 -0.00865 0.00547 -0.00321 -0.00967 D33 3.13868 -0.00006 0.00323 -0.00850 -0.00529 3.13339 D34 3.13166 -0.00002 -0.01381 0.01384 0.00001 3.13167 D35 -0.00639 -0.00003 -0.00193 -0.00013 -0.00207 -0.00845 D36 -0.00010 -0.00004 0.00503 -0.00495 0.00006 -0.00004 D37 3.14155 0.00000 0.00674 -0.00524 0.00151 -3.14013 D38 3.13794 -0.00003 -0.00685 0.00901 0.00214 3.14008 D39 -0.00360 0.00001 -0.00514 0.00872 0.00359 -0.00001 D40 0.00851 0.00011 0.00828 -0.00448 0.00383 0.01233 D41 -3.13858 0.00003 -0.00133 0.00345 0.00217 -3.13641 D42 -3.13314 0.00007 0.00657 -0.00419 0.00238 -3.13076 D43 0.00296 -0.00001 -0.00303 0.00374 0.00072 0.00368 D44 3.09207 0.00057 0.00904 -0.03513 -0.02618 3.06589 D45 -0.06765 0.00063 0.00113 -0.04442 -0.04337 -0.11102 D46 -0.01184 0.00020 -0.00924 -0.00506 -0.01431 -0.02615 D47 3.11162 0.00027 -0.01715 -0.01435 -0.03150 3.08012 D48 -3.09600 -0.00055 -0.01081 0.03789 0.02698 -3.06902 D49 0.06676 -0.00058 0.00915 0.00874 0.01778 0.08454 D50 0.00780 -0.00013 0.00836 0.00831 0.01669 0.02449 D51 -3.11263 -0.00016 0.02832 -0.02085 0.00749 -3.10514 D52 0.00311 -0.00011 -0.00535 0.01160 0.00624 0.00936 D53 3.13540 -0.00001 0.00632 -0.01138 -0.00508 3.13032 D54 -3.12049 -0.00018 0.00246 0.02086 0.02329 -3.09720 D55 0.01180 -0.00008 0.01413 -0.00211 0.01197 0.02377 D56 0.00974 -0.00006 0.02077 -0.02110 -0.00032 0.00942 D57 3.13921 0.00008 0.00703 -0.00842 -0.00137 3.13783 D58 -3.12249 -0.00016 0.00905 0.00196 0.01098 -3.11151 D59 0.00698 -0.00002 -0.00468 0.01464 0.00993 0.01690 D60 -0.01377 0.00013 -0.02164 0.02434 0.00269 -0.01108 D61 3.12298 0.00016 -0.01339 0.00934 -0.00406 3.11892 D62 3.13996 -0.00001 -0.00789 0.01167 0.00377 -3.13945 D63 -0.00648 0.00002 0.00036 -0.00332 -0.00298 -0.00946 D64 0.00500 -0.00004 0.00711 -0.01818 -0.01109 -0.00610 D65 3.12551 -0.00002 -0.01275 0.01096 -0.00185 3.12366 D66 -3.13178 -0.00007 -0.00113 -0.00327 -0.00439 -3.13617 D67 -0.01127 -0.00004 -0.02098 0.02588 0.00486 -0.00641 Item Value Threshold Converged? Maximum Force 0.004549 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 1.887593 0.001800 NO RMS Displacement 0.382000 0.001200 NO Predicted change in Energy=-1.487941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396942 0.836039 -0.740776 2 6 0 0.609528 1.372403 0.693845 3 6 0 1.133962 0.501231 1.768097 4 6 0 1.965963 -0.589762 1.497612 5 6 0 2.468823 -1.359711 2.538969 6 6 0 2.138885 -1.052318 3.855700 7 6 0 1.312286 0.035785 4.135411 8 6 0 0.818680 0.812405 3.098770 9 1 0 0.180246 1.662378 3.301204 10 1 0 1.057271 0.274898 5.160581 11 1 0 2.526104 -1.658784 4.665330 12 1 0 3.117804 -2.198623 2.321907 13 1 0 2.249777 -0.826958 0.480651 14 8 0 0.256215 2.519527 0.920252 15 6 0 -0.760022 -0.175259 -0.688947 16 6 0 -0.540179 -1.555990 -0.728492 17 6 0 -1.601252 -2.448544 -0.589447 18 6 0 -2.895774 -1.970117 -0.420429 19 6 0 -3.124627 -0.596205 -0.402567 20 6 0 -2.065155 0.293988 -0.539429 21 1 0 -2.266713 1.358683 -0.539704 22 1 0 -4.132337 -0.212999 -0.292526 23 1 0 -3.721151 -2.663429 -0.315824 24 1 0 -1.418312 -3.516073 -0.632486 25 1 0 0.452771 -1.940284 -0.900242 26 8 0 0.110847 1.903327 -1.612065 27 1 0 0.021409 2.700799 -1.060524 28 1 0 1.293511 0.325503 -1.090977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546292 0.000000 3 C 2.636236 1.479185 0.000000 4 C 3.083037 2.517151 1.398447 0.000000 5 C 4.457660 3.784958 2.416444 1.389285 0.000000 6 C 5.265724 4.267965 2.789529 2.409240 1.391807 7 C 5.025481 3.758296 2.419217 2.788653 2.415287 8 C 3.862711 2.478105 1.402470 2.417858 2.784679 9 H 4.131271 2.658324 2.146684 3.393208 3.866730 10 H 5.964640 4.621333 3.400891 3.871783 3.396656 11 H 6.323247 5.351079 3.872684 3.389838 2.148054 12 H 5.098263 4.657710 3.395813 2.143509 1.082621 13 H 2.773165 2.751919 2.160242 1.082138 2.137400 14 O 2.369167 1.221468 2.358559 3.595033 4.750196 15 C 1.537522 2.486572 3.175198 3.519070 4.716759 16 C 2.569075 3.452586 3.642507 3.488536 4.446225 17 C 3.847618 4.597175 4.662679 4.531656 5.247672 18 C 4.338099 4.970029 5.209220 5.405622 6.157072 19 C 3.816694 4.361358 4.904255 5.433675 6.365709 20 C 2.529087 3.136538 3.949933 4.602224 5.724352 21 H 2.721883 3.129631 4.198304 5.085533 6.268428 22 H 4.670736 5.096244 5.700017 6.366774 7.273763 23 H 5.420844 6.005177 6.158727 6.319170 6.940123 24 H 4.716752 5.456050 5.330631 4.955192 5.460571 25 H 2.781459 3.679616 3.680359 3.140599 4.028610 26 O 1.407160 2.418219 3.799754 4.396253 5.782607 27 H 1.928884 2.277791 3.751929 4.599254 5.952640 28 H 1.089553 2.179318 2.868909 2.826782 4.171068 6 7 8 9 10 6 C 0.000000 7 C 1.394803 0.000000 8 C 2.406882 1.386149 0.000000 9 H 3.393126 2.150166 1.082142 0.000000 10 H 2.152698 1.083136 2.144040 2.480233 0.000000 11 H 1.083162 2.150752 3.387652 4.288823 2.478279 12 H 2.150539 3.397245 3.867270 4.949303 4.292107 13 H 3.384381 3.870463 3.404423 4.293631 4.953575 14 O 4.991932 4.197797 2.824282 2.531681 4.864200 15 C 5.461384 5.254848 4.220733 4.492474 6.141839 16 C 5.333468 5.442694 4.701460 5.207241 6.370650 17 C 5.974730 6.081519 5.485691 5.933850 6.895485 18 C 6.668990 6.518212 5.824462 6.042142 7.198218 19 C 6.785678 6.377997 5.458316 5.453558 7.013965 20 C 6.229257 5.773032 4.671376 4.654544 6.499233 21 H 6.673964 6.034566 4.801725 4.564254 6.687056 22 H 7.565743 7.022281 6.088096 5.918641 7.543637 23 H 7.371384 7.241183 6.659650 6.856850 7.839521 24 H 6.234384 6.542530 6.136948 6.696690 7.352523 25 H 5.123518 5.477354 4.868601 5.541262 6.481206 26 O 6.537983 6.161545 4.887034 4.919663 7.029668 27 H 6.537495 5.980501 4.636959 4.486448 6.757230 28 H 5.204100 5.234445 4.244587 4.724177 6.256225 11 12 13 14 15 11 H 0.000000 12 H 2.476524 0.000000 13 H 4.275492 2.454620 0.000000 14 O 6.052792 5.693353 3.920013 0.000000 15 C 6.455057 5.310064 3.294171 3.299111 0.000000 16 C 6.205318 4.806115 3.126878 4.467935 1.398683 17 C 6.728408 5.550489 4.313361 5.514627 2.425983 18 C 7.440339 6.613300 5.347472 5.647067 2.802686 19 C 7.664425 6.997031 5.451379 4.784111 2.418794 20 C 7.209888 6.423660 4.573371 3.531636 1.394962 21 H 7.692112 7.059481 5.120238 3.137546 2.155312 22 H 8.426474 7.958801 6.458028 5.310077 3.395744 23 H 8.052913 7.344724 6.297538 6.649087 3.885678 24 H 6.861107 5.571396 4.682445 6.453178 3.405521 25 H 5.945885 4.189437 2.524993 4.821073 2.151935 26 O 7.611031 6.429924 4.050795 2.610261 2.435380 27 H 7.620030 6.710651 4.448136 2.002864 3.003400 28 H 6.212226 4.620285 2.170858 3.151947 2.151602 16 17 18 19 20 16 C 0.000000 17 C 1.393508 0.000000 18 C 2.411479 1.390412 0.000000 19 C 2.776110 2.405567 1.392956 0.000000 20 C 2.404936 2.781940 2.414593 1.390559 0.000000 21 H 3.392917 3.865267 3.389816 2.139254 1.083606 22 H 3.859701 3.390017 2.152420 1.083714 2.142718 23 H 3.393420 2.148259 1.082992 2.153319 3.396857 24 H 2.149944 1.083945 2.148917 3.389691 3.865699 25 H 1.078484 2.138676 3.382878 3.853830 3.385573 26 O 3.629244 4.787046 5.046120 4.263664 2.911272 27 H 4.306493 5.419472 5.544108 4.604420 3.227697 28 H 2.652137 4.040610 4.823859 4.565457 3.403798 21 22 23 24 25 21 H 0.000000 22 H 2.451904 0.000000 23 H 4.282861 2.484799 0.000000 24 H 4.948903 4.288567 2.475954 0.000000 25 H 4.290543 4.937210 4.276226 2.460844 0.000000 26 O 2.664467 4.921852 6.100796 5.715575 3.923894 27 H 2.703338 5.131632 6.583029 6.395742 4.663841 28 H 3.747875 5.510657 5.889093 4.724606 2.424255 26 27 28 26 O 0.000000 27 H 0.973734 0.000000 28 H 2.039548 2.694662 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768141 1.340078 -0.922857 2 6 0 0.463959 1.482476 0.000545 3 6 0 1.533511 0.460788 0.014686 4 6 0 1.815842 -0.332047 -1.102165 5 6 0 2.854846 -1.253354 -1.060020 6 6 0 3.613446 -1.396194 0.098103 7 6 0 3.341280 -0.607643 1.215953 8 6 0 2.312543 0.320373 1.172406 9 1 0 2.093192 0.942235 2.030429 10 1 0 3.933158 -0.718703 2.116246 11 1 0 4.418072 -2.120584 0.130935 12 1 0 3.071611 -1.858705 -1.931014 13 1 0 1.249701 -0.216025 -2.017068 14 8 0 0.479930 2.431270 0.769648 15 6 0 -1.598930 0.154602 -0.404771 16 6 0 -1.588393 -1.091740 -1.039462 17 6 0 -2.280908 -2.171779 -0.495586 18 6 0 -3.000969 -2.014544 0.683411 19 6 0 -3.033970 -0.770242 1.308672 20 6 0 -2.341146 0.306659 0.766516 21 1 0 -2.393482 1.270285 1.259354 22 1 0 -3.609310 -0.631661 2.216535 23 1 0 -3.542164 -2.852756 1.104576 24 1 0 -2.273008 -3.129447 -1.003274 25 1 0 -1.068118 -1.216826 -1.975836 26 8 0 -1.511980 2.534534 -0.914126 27 1 0 -1.107579 3.113142 -0.243432 28 1 0 -0.453498 1.128009 -1.944205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7814264 0.4050195 0.3291796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.6171994982 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.36D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999633 -0.017187 -0.020947 -0.000554 Ang= -3.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14009763. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 152. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1767 529. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2006 1220. Error on total polarization charges = 0.01751 SCF Done: E(RB3LYP) = -691.373824442 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005324961 -0.007872359 0.002942783 2 6 -0.003778817 0.002048826 -0.002362520 3 6 0.002492093 -0.000557005 0.000680530 4 6 0.000572505 -0.000189260 -0.000018091 5 6 0.000021352 -0.000041920 0.000357059 6 6 -0.000144311 -0.000144088 0.000087878 7 6 0.000207810 -0.000470440 -0.000393856 8 6 0.000150603 0.000171581 -0.001071158 9 1 -0.000067744 -0.000017907 0.000065815 10 1 -0.000069977 -0.000041160 -0.000126385 11 1 0.000128534 -0.000043129 0.000094581 12 1 0.000288723 -0.000037244 0.000136721 13 1 -0.000280108 -0.000221802 0.000626496 14 8 0.001158516 0.001599866 -0.001521743 15 6 0.001669328 0.000008430 0.001142184 16 6 -0.002814638 0.004002027 -0.001276091 17 6 0.000900834 0.001027121 -0.001728798 18 6 -0.000412900 0.000456741 0.000468512 19 6 -0.000713302 -0.000249518 -0.001414065 20 6 -0.002221991 -0.000371865 0.000759495 21 1 0.001330696 -0.000041581 0.000665830 22 1 -0.000053609 -0.000367518 0.000312935 23 1 -0.000408520 0.000047433 0.000182557 24 1 0.000388965 0.000413988 0.000155423 25 1 0.003743074 -0.000922871 0.001131023 26 8 0.001440436 0.003901381 -0.000847520 27 1 -0.000505619 -0.001507910 0.000893582 28 1 0.002303027 -0.000579820 0.000056824 ------------------------------------------------------------------- Cartesian Forces: Max 0.007872359 RMS 0.001649519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789047 RMS 0.001249347 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -7.20D-04 DEPred=-1.49D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.33D+00 DXMaxT set to 2.46D+00 ITU= 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00302 0.00652 0.01113 0.01453 Eigenvalues --- 0.01750 0.01930 0.02099 0.02144 0.02164 Eigenvalues --- 0.02178 0.02181 0.02183 0.02195 0.02198 Eigenvalues --- 0.02199 0.02201 0.02202 0.02204 0.02217 Eigenvalues --- 0.02225 0.02271 0.04139 0.05810 0.06768 Eigenvalues --- 0.07915 0.12999 0.15384 0.15939 0.15990 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16087 0.16172 0.16627 0.20732 0.21820 Eigenvalues --- 0.21972 0.22011 0.22062 0.22677 0.23450 Eigenvalues --- 0.23725 0.24422 0.25321 0.27431 0.31786 Eigenvalues --- 0.33975 0.34815 0.35523 0.35567 0.35572 Eigenvalues --- 0.35582 0.35585 0.35615 0.35633 0.35724 Eigenvalues --- 0.35744 0.36221 0.40300 0.41720 0.42456 Eigenvalues --- 0.42564 0.43068 0.45659 0.45775 0.46179 Eigenvalues --- 0.46777 0.46971 0.47025 0.47591 0.48075 Eigenvalues --- 0.53761 0.62258 0.95723 RFO step: Lambda=-1.30339600D-03 EMin= 9.73904625D-04 Quartic linear search produced a step of -0.28530. Iteration 1 RMS(Cart)= 0.12570882 RMS(Int)= 0.00220628 Iteration 2 RMS(Cart)= 0.00452112 RMS(Int)= 0.00015280 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00015277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92207 -0.00238 -0.00190 -0.00536 -0.00727 2.91480 R2 2.90550 -0.00367 -0.00215 -0.00501 -0.00716 2.89834 R3 2.65915 0.00160 0.00043 0.00289 0.00332 2.66246 R4 2.05896 0.00215 0.00036 0.00662 0.00698 2.06594 R5 2.79525 0.00242 0.00218 -0.00200 0.00018 2.79544 R6 2.30824 0.00089 0.00074 0.00273 0.00347 2.31171 R7 2.64268 0.00093 0.00039 0.00019 0.00058 2.64326 R8 2.65028 -0.00099 0.00024 -0.00195 -0.00170 2.64858 R9 2.62537 0.00048 0.00060 0.00034 0.00094 2.62631 R10 2.04494 -0.00061 -0.00034 -0.00048 -0.00082 2.04412 R11 2.63013 -0.00045 -0.00051 0.00001 -0.00049 2.62964 R12 2.04586 0.00017 0.00016 0.00025 0.00041 2.04627 R13 2.63580 -0.00031 0.00029 -0.00046 -0.00016 2.63563 R14 2.04688 0.00014 0.00010 0.00018 0.00028 2.04716 R15 2.61944 0.00022 -0.00069 0.00072 0.00004 2.61948 R16 2.04683 -0.00011 -0.00008 -0.00006 -0.00015 2.04668 R17 2.04495 0.00004 -0.00009 0.00047 0.00038 2.04533 R18 2.64313 -0.00421 -0.00186 -0.00783 -0.00960 2.63353 R19 2.63610 0.00112 -0.00052 -0.00101 -0.00145 2.63465 R20 2.63335 -0.00111 -0.00211 -0.00255 -0.00466 2.62869 R21 2.03804 0.00360 0.00360 0.00767 0.01128 2.04932 R22 2.62750 0.00112 0.00161 0.00379 0.00533 2.63283 R23 2.04836 -0.00035 -0.00028 -0.00045 -0.00073 2.04763 R24 2.63231 -0.00048 -0.00122 -0.00115 -0.00246 2.62985 R25 2.04656 0.00030 0.00025 0.00029 0.00054 2.04710 R26 2.62778 0.00029 0.00133 0.00199 0.00332 2.63110 R27 2.04792 -0.00005 -0.00007 0.00005 -0.00002 2.04790 R28 2.04772 -0.00029 -0.00107 0.00009 -0.00099 2.04673 R29 1.84009 -0.00068 -0.00205 0.00414 0.00209 1.84218 A1 1.87584 0.00579 0.00097 0.01663 0.01758 1.89342 A2 1.91700 -0.00507 -0.00540 -0.02655 -0.03198 1.88502 A3 1.92582 -0.00100 0.00622 -0.01132 -0.00531 1.92050 A4 1.94632 0.00003 0.00833 -0.00504 0.00337 1.94969 A5 1.89847 -0.00093 0.00180 0.01317 0.01490 1.91337 A6 1.90042 0.00121 -0.01158 0.01310 0.00124 1.90166 A7 2.11560 0.00065 0.00307 -0.00379 -0.00081 2.11479 A8 2.04650 -0.00180 -0.00446 -0.00130 -0.00584 2.04066 A9 2.11887 0.00125 0.00172 0.00637 0.00801 2.12689 A10 2.12932 0.00163 0.00466 -0.00640 -0.00174 2.12758 A11 2.06996 -0.00105 -0.00315 0.00462 0.00147 2.07143 A12 2.08330 -0.00058 -0.00146 0.00157 0.00011 2.08341 A13 2.09755 0.00029 0.00070 -0.00003 0.00065 2.09820 A14 2.10460 0.00008 0.00178 -0.00400 -0.00223 2.10237 A15 2.08060 -0.00037 -0.00242 0.00370 0.00128 2.08189 A16 2.09546 -0.00008 0.00025 -0.00096 -0.00073 2.09474 A17 2.08994 0.00020 -0.00033 0.00088 0.00056 2.09050 A18 2.09778 -0.00013 0.00008 0.00008 0.00016 2.09794 A19 2.09729 -0.00035 -0.00084 -0.00011 -0.00096 2.09632 A20 2.09295 0.00015 0.00044 0.00056 0.00100 2.09395 A21 2.09295 0.00020 0.00040 -0.00045 -0.00004 2.09291 A22 2.09224 0.00053 0.00056 0.00143 0.00198 2.09422 A23 2.09619 -0.00022 -0.00010 -0.00076 -0.00086 2.09533 A24 2.09475 -0.00031 -0.00046 -0.00067 -0.00113 2.09362 A25 2.10042 0.00018 0.00081 -0.00203 -0.00123 2.09919 A26 2.07647 -0.00003 -0.00061 0.00151 0.00089 2.07735 A27 2.10628 -0.00016 -0.00020 0.00048 0.00027 2.10655 A28 2.12949 -0.00367 -0.00822 -0.00994 -0.01894 2.11055 A29 2.07874 0.00262 0.00774 0.00672 0.01366 2.09240 A30 2.07391 0.00108 0.00059 0.00595 0.00618 2.08009 A31 2.10573 -0.00034 -0.00014 -0.00224 -0.00220 2.10353 A32 2.09551 -0.00024 0.00003 0.00043 0.00033 2.09584 A33 2.08141 0.00058 0.00022 0.00218 0.00227 2.08368 A34 2.09516 0.00065 0.00096 0.00050 0.00143 2.09659 A35 2.09247 -0.00077 -0.00159 -0.00253 -0.00420 2.08827 A36 2.09536 0.00013 0.00068 0.00236 0.00296 2.09832 A37 2.08737 -0.00023 -0.00096 0.00017 -0.00085 2.08652 A38 2.09558 0.00043 0.00103 0.00108 0.00214 2.09772 A39 2.10015 -0.00020 -0.00007 -0.00121 -0.00125 2.09890 A40 2.10015 -0.00098 -0.00012 -0.00153 -0.00164 2.09851 A41 2.09768 0.00010 -0.00016 0.00020 0.00000 2.09768 A42 2.08529 0.00088 0.00029 0.00145 0.00170 2.08699 A43 2.10371 -0.00017 -0.00026 -0.00268 -0.00276 2.10095 A44 2.09962 -0.00115 -0.00167 -0.00732 -0.00910 2.09052 A45 2.07979 0.00132 0.00190 0.00994 0.01172 2.09152 A46 1.86412 -0.00268 -0.00434 -0.01549 -0.01983 1.84429 D1 1.19325 0.00156 0.08901 -0.00290 0.08609 1.27934 D2 -1.87782 -0.00018 0.08265 -0.02356 0.05912 -1.81870 D3 -2.96954 0.00217 0.09651 -0.01446 0.08186 -2.88768 D4 0.24258 0.00044 0.09016 -0.03512 0.05489 0.29747 D5 -0.87432 -0.00020 0.08264 -0.02228 0.06050 -0.81382 D6 2.33780 -0.00193 0.07628 -0.04294 0.03353 2.37133 D7 -1.80518 -0.00217 0.09036 -0.12902 -0.03866 -1.84385 D8 1.28673 -0.00132 0.09360 -0.06393 0.02946 1.31619 D9 2.37605 0.00033 0.09136 -0.10405 -0.01257 2.36348 D10 -0.81522 0.00118 0.09459 -0.03896 0.05555 -0.75967 D11 0.27993 -0.00059 0.09941 -0.12578 -0.02618 0.25375 D12 -2.91134 0.00027 0.10265 -0.06068 0.04194 -2.86940 D13 -0.10972 -0.00301 -0.11277 0.07090 -0.04198 -0.15169 D14 1.96790 0.00092 -0.10990 0.07116 -0.03875 1.92915 D15 -2.22032 0.00058 -0.11025 0.09293 -0.01719 -2.23751 D16 0.48120 -0.00056 -0.04545 0.10007 0.05458 0.53579 D17 -2.69818 -0.00060 -0.04353 0.09356 0.04999 -2.64819 D18 -2.73385 0.00112 -0.03900 0.12126 0.08231 -2.65154 D19 0.36996 0.00108 -0.03707 0.11475 0.07772 0.44767 D20 3.10863 -0.00012 0.00150 -0.01266 -0.01117 3.09746 D21 -0.00085 -0.00013 -0.00116 -0.00065 -0.00181 -0.00266 D22 0.00510 -0.00007 -0.00041 -0.00616 -0.00657 -0.00147 D23 -3.10438 -0.00009 -0.00307 0.00585 0.00279 -3.10158 D24 -3.11967 -0.00007 -0.00067 0.00215 0.00147 -3.11820 D25 0.02895 0.00005 -0.00114 0.00952 0.00837 0.03733 D26 -0.01484 -0.00006 0.00131 -0.00437 -0.00305 -0.01789 D27 3.13378 0.00006 0.00085 0.00300 0.00385 3.13763 D28 0.00707 0.00014 -0.00069 0.01184 0.01114 0.01821 D29 -3.13427 0.00014 0.00022 0.01046 0.01068 -3.12359 D30 3.11699 0.00016 0.00198 -0.00015 0.00183 3.11882 D31 -0.02435 0.00016 0.00289 -0.00153 0.00136 -0.02299 D32 -0.00967 -0.00007 0.00092 -0.00700 -0.00608 -0.01576 D33 3.13339 -0.00002 0.00151 -0.00428 -0.00276 3.13063 D34 3.13167 -0.00007 -0.00000 -0.00561 -0.00562 3.12605 D35 -0.00845 -0.00002 0.00059 -0.00289 -0.00230 -0.01075 D36 -0.00004 -0.00007 -0.00002 -0.00352 -0.00354 -0.00358 D37 -3.14013 -0.00002 -0.00043 -0.00013 -0.00056 -3.14069 D38 3.14008 -0.00012 -0.00061 -0.00624 -0.00685 3.13323 D39 -0.00001 -0.00007 -0.00102 -0.00285 -0.00387 -0.00388 D40 0.01233 0.00014 -0.00109 0.00919 0.00809 0.02043 D41 -3.13641 0.00002 -0.00062 0.00170 0.00108 -3.13533 D42 -3.13076 0.00009 -0.00068 0.00580 0.00512 -3.12564 D43 0.00368 -0.00003 -0.00021 -0.00169 -0.00190 0.00179 D44 3.06589 0.00139 0.00747 0.07569 0.08267 -3.13463 D45 -0.11102 0.00164 0.01237 0.08797 0.09996 -0.01106 D46 -0.02615 0.00049 0.00408 0.01075 0.01480 -0.01135 D47 3.08012 0.00075 0.00899 0.02302 0.03210 3.11222 D48 -3.06902 -0.00116 -0.00770 -0.07044 -0.07875 3.13542 D49 0.08454 -0.00106 -0.00507 -0.06366 -0.06931 0.01523 D50 0.02449 -0.00047 -0.00476 -0.00789 -0.01254 0.01194 D51 -3.10514 -0.00037 -0.00214 -0.00112 -0.00311 -3.10825 D52 0.00936 -0.00030 -0.00178 -0.01070 -0.01253 -0.00317 D53 3.13032 0.00009 0.00145 0.00792 0.00938 3.13970 D54 -3.09720 -0.00054 -0.00664 -0.02285 -0.02966 -3.12686 D55 0.02377 -0.00015 -0.00341 -0.00422 -0.00775 0.01601 D56 0.00942 0.00008 0.00009 0.00752 0.00769 0.01711 D57 3.13783 0.00024 0.00039 0.01082 0.01127 -3.13409 D58 -3.11151 -0.00029 -0.00313 -0.01109 -0.01426 -3.12577 D59 0.01690 -0.00013 -0.00283 -0.00778 -0.01068 0.00622 D60 -0.01108 -0.00005 -0.00077 -0.00468 -0.00544 -0.01651 D61 3.11892 0.00026 0.00116 0.00745 0.00850 3.12742 D62 -3.13945 -0.00022 -0.00108 -0.00802 -0.00905 3.13469 D63 -0.00946 0.00010 0.00085 0.00412 0.00490 -0.00456 D64 -0.00610 0.00028 0.00316 0.00504 0.00806 0.00197 D65 3.12366 0.00016 0.00053 -0.00178 -0.00152 3.12214 D66 -3.13617 -0.00003 0.00125 -0.00701 -0.00578 3.14123 D67 -0.00641 -0.00014 -0.00139 -0.01382 -0.01537 -0.02178 Item Value Threshold Converged? Maximum Force 0.005789 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.467675 0.001800 NO RMS Displacement 0.124888 0.001200 NO Predicted change in Energy=-9.164807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370082 0.749698 -0.690427 2 6 0 0.595016 1.320728 0.724659 3 6 0 1.172930 0.489073 1.802918 4 6 0 2.085597 -0.536887 1.536542 5 6 0 2.646844 -1.262331 2.580684 6 6 0 2.285183 -0.983821 3.895231 7 6 0 1.373648 0.035651 4.169123 8 6 0 0.829703 0.776072 3.131159 9 1 0 0.125765 1.573554 3.331051 10 1 0 1.093451 0.252191 5.192654 11 1 0 2.715439 -1.556563 4.707886 12 1 0 3.365287 -2.043890 2.367279 13 1 0 2.391117 -0.748912 0.520774 14 8 0 0.230760 2.471783 0.921786 15 6 0 -0.826105 -0.209088 -0.643435 16 6 0 -0.640290 -1.589215 -0.696834 17 6 0 -1.731744 -2.450905 -0.661929 18 6 0 -3.024170 -1.938931 -0.569141 19 6 0 -3.215529 -0.560982 -0.532435 20 6 0 -2.121873 0.299938 -0.568217 21 1 0 -2.279064 1.371502 -0.557564 22 1 0 -4.217076 -0.151280 -0.473605 23 1 0 -3.874481 -2.609223 -0.534868 24 1 0 -1.571036 -3.521570 -0.706077 25 1 0 0.359572 -2.000155 -0.783071 26 8 0 0.137850 1.830262 -1.564207 27 1 0 0.047842 2.615570 -0.993680 28 1 0 1.260782 0.209640 -1.022360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542446 0.000000 3 C 2.632349 1.479283 0.000000 4 C 3.091550 2.516290 1.398753 0.000000 5 C 4.464535 3.785105 2.417593 1.389784 0.000000 6 C 5.263170 4.268505 2.790035 2.408941 1.391546 7 C 5.013206 3.757928 2.417603 2.786602 2.414317 8 C 3.849217 2.478502 1.401570 2.417423 2.785698 9 H 4.112264 2.660338 2.146589 3.393400 3.867963 10 H 5.948228 4.620950 3.398932 3.869644 3.395466 11 H 6.321497 5.351737 3.873344 3.390259 2.148549 12 H 5.111258 4.657602 3.397180 2.144479 1.082837 13 H 2.792386 2.747900 2.158814 1.081704 2.138277 14 O 2.363095 1.223302 2.365421 3.587539 4.746895 15 C 1.533735 2.496318 3.235462 3.652090 4.854445 16 C 2.547824 3.466178 3.722339 3.677747 4.653411 17 C 3.829144 4.643452 4.812076 4.803002 5.576673 18 C 4.331788 5.039623 5.397918 5.701697 6.522238 19 C 3.820923 4.431858 5.080853 5.690622 6.674640 20 C 2.535165 3.177267 4.063715 4.778398 5.924266 21 H 2.724384 3.147541 4.273970 5.203604 6.407047 22 H 4.679828 5.172898 5.885981 6.626693 7.594506 23 H 5.415059 6.083364 6.367184 6.641373 7.351766 24 H 4.691685 5.494236 5.468972 5.225766 5.804952 25 H 2.751433 3.654716 3.680373 3.240513 4.134108 26 O 1.408915 2.389044 3.769311 4.360247 5.747983 27 H 1.917623 2.220069 3.689007 4.526859 5.879541 28 H 1.093247 2.174819 2.840422 2.790270 4.131561 6 7 8 9 10 6 C 0.000000 7 C 1.394718 0.000000 8 C 2.408205 1.386170 0.000000 9 H 3.394341 2.150516 1.082342 0.000000 10 H 2.152035 1.083058 2.143309 2.479512 0.000000 11 H 1.083311 2.150771 3.388695 4.289489 2.477385 12 H 2.150583 3.396728 3.868447 4.950683 4.291383 13 H 3.384282 3.867976 3.402602 4.292240 4.951021 14 O 5.000322 4.217360 2.848772 2.573402 4.889902 15 C 5.556960 5.297124 4.237901 4.458745 6.160958 16 C 5.478317 5.511232 4.733814 5.178205 6.409579 17 C 6.249459 6.258233 5.600171 5.965777 7.040213 18 C 7.002291 6.759506 5.992979 6.121367 7.413103 19 C 7.073955 6.597057 5.619034 5.535974 7.211463 20 C 6.402542 5.893293 4.756458 4.677421 6.597592 21 H 6.797594 6.121142 4.860623 4.576610 6.759565 22 H 7.877767 7.269529 6.270908 6.025838 7.776308 23 H 7.759456 7.527665 6.857793 6.960095 8.103860 24 H 6.517869 6.715099 6.241606 6.718468 7.492381 25 H 5.160176 5.449504 4.821790 5.454546 6.428136 26 O 6.506578 6.133425 4.861732 4.901999 7.004188 27 H 6.470143 5.921847 4.583596 4.449176 6.704445 28 H 5.162988 5.195625 4.214072 4.701140 6.217412 11 12 13 14 15 11 H 0.000000 12 H 2.477545 0.000000 13 H 4.276610 2.456738 0.000000 14 O 6.061002 5.683838 3.898823 0.000000 15 C 6.557046 5.477104 3.463713 3.279321 0.000000 16 C 6.361838 5.063612 3.373145 4.457618 1.393603 17 C 7.029381 5.943189 4.614493 5.531042 2.417905 18 C 7.806173 7.032691 5.650610 5.680830 2.798100 19 C 7.976749 7.342649 5.707806 4.815530 2.417746 20 C 7.394826 6.649781 4.759523 3.531558 1.394195 21 H 7.825829 7.216531 5.241141 3.114212 2.148658 22 H 8.768263 8.315337 6.709259 5.348908 3.395713 23 H 8.486555 7.820249 6.620638 6.692642 3.881369 24 H 7.179562 5.999695 4.989133 6.466581 3.395788 25 H 5.991452 4.354417 2.718970 4.787626 2.152499 26 O 7.579821 6.393902 4.009550 2.569112 2.436387 27 H 7.551862 6.634158 4.370840 1.929544 2.977440 28 H 6.170188 4.582248 2.139565 3.155620 2.161947 16 17 18 19 20 16 C 0.000000 17 C 1.391042 0.000000 18 C 2.412776 1.393231 0.000000 19 C 2.777795 2.406282 1.391656 0.000000 20 C 2.404273 2.779949 2.413850 1.392318 0.000000 21 H 3.386860 3.862802 3.393270 2.147578 1.083084 22 H 3.861461 3.391255 2.151243 1.083703 2.145326 23 H 3.395090 2.152331 1.083279 2.151630 3.396463 24 H 2.144846 1.083559 2.152928 3.391104 3.863463 25 H 1.084451 2.142768 3.391051 3.862045 3.390304 26 O 3.612571 4.757928 5.019497 4.245911 2.905208 27 H 4.271049 5.380162 5.510079 4.577425 3.201692 28 H 2.637408 4.020400 4.814829 4.568506 3.414199 21 22 23 24 25 21 H 0.000000 22 H 2.466131 0.000000 23 H 4.288594 2.482460 0.000000 24 H 4.946262 4.291203 2.483455 0.000000 25 H 4.287345 4.945687 4.284830 2.459243 0.000000 26 O 2.658057 4.907271 6.071850 5.683202 3.915537 27 H 2.674396 5.110329 6.549319 6.353579 4.631031 28 H 3.754527 5.517094 5.878312 4.694800 2.398465 26 27 28 26 O 0.000000 27 H 0.974839 0.000000 28 H 2.044747 2.694540 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708936 1.257030 -0.926507 2 6 0 0.504207 1.418496 0.012298 3 6 0 1.593822 0.418228 0.034212 4 6 0 1.947348 -0.314765 -1.103439 5 6 0 3.011143 -1.207917 -1.057397 6 6 0 3.715024 -1.391700 0.128846 7 6 0 3.367001 -0.666820 1.268437 8 6 0 2.321101 0.241551 1.219222 9 1 0 2.045068 0.814333 2.095116 10 1 0 3.916007 -0.809975 2.190995 11 1 0 4.537617 -2.095602 0.166594 12 1 0 3.289258 -1.759303 -1.946870 13 1 0 1.421986 -0.165342 -2.037115 14 8 0 0.497235 2.382384 0.765518 15 6 0 -1.603094 0.138314 -0.377600 16 6 0 -1.640807 -1.113438 -0.989010 17 6 0 -2.461083 -2.119496 -0.489018 18 6 0 -3.251689 -1.883764 0.633687 19 6 0 -3.229881 -0.630117 1.237509 20 6 0 -2.408757 0.375846 0.735174 21 1 0 -2.410332 1.354562 1.199054 22 1 0 -3.850587 -0.431423 2.103336 23 1 0 -3.885627 -2.668660 1.028092 24 1 0 -2.480678 -3.086970 -0.976573 25 1 0 -1.040801 -1.305564 -1.871685 26 8 0 -1.388405 2.490281 -0.976049 27 1 0 -0.973494 3.047164 -0.291915 28 1 0 -0.371451 0.996785 -1.933267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8155075 0.3802370 0.3176121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.8750601307 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.49D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999892 0.003903 0.009150 0.010839 Ang= 1.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1788 472. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1804 494. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.374392287 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002361277 -0.001165298 0.003822228 2 6 -0.001843520 0.001688665 -0.000584621 3 6 0.000696580 -0.000051188 0.000829532 4 6 0.000390262 -0.000000738 -0.000262372 5 6 -0.000316337 -0.000159826 0.000100285 6 6 0.000044692 0.000146078 0.000052488 7 6 0.000148991 -0.000106671 0.000170354 8 6 -0.000173815 -0.000035125 -0.000525823 9 1 0.000108329 0.000040328 0.000170874 10 1 -0.000068508 -0.000038333 -0.000040101 11 1 0.000025926 -0.000029387 -0.000030364 12 1 0.000033710 0.000013997 0.000053065 13 1 -0.000123466 -0.000621928 0.000121419 14 8 0.001749005 -0.001137548 0.001250256 15 6 0.004013699 0.001058978 -0.002727271 16 6 0.000984785 -0.000425376 -0.000371694 17 6 -0.001506037 -0.000371269 0.001208829 18 6 0.001474519 -0.000957262 -0.000570979 19 6 0.000513487 0.001683077 0.000700604 20 6 -0.001641718 -0.000493369 0.000114504 21 1 -0.000082297 -0.000066342 0.000454404 22 1 -0.000009775 -0.000207929 -0.000031356 23 1 -0.000068491 -0.000012802 -0.000259147 24 1 -0.000243537 0.000017534 -0.000188129 25 1 -0.000152668 0.000424221 0.000291542 26 8 0.000883563 0.001936631 -0.003400225 27 1 -0.001117020 -0.000645128 -0.000634946 28 1 -0.001359082 -0.000483994 0.000286643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004013699 RMS 0.001076125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003531499 RMS 0.000743712 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -5.68D-04 DEPred=-9.16D-04 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.1293D+00 9.0504D-01 Trust test= 6.20D-01 RLast= 3.02D-01 DXMaxT set to 2.46D+00 ITU= 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00296 0.00835 0.01208 0.01492 Eigenvalues --- 0.01752 0.01896 0.02097 0.02139 0.02153 Eigenvalues --- 0.02165 0.02180 0.02184 0.02194 0.02196 Eigenvalues --- 0.02198 0.02201 0.02201 0.02203 0.02210 Eigenvalues --- 0.02225 0.02293 0.03792 0.05997 0.06955 Eigenvalues --- 0.08543 0.13526 0.15360 0.15927 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16006 Eigenvalues --- 0.16057 0.16172 0.16571 0.19298 0.21705 Eigenvalues --- 0.21969 0.21998 0.22072 0.22163 0.23489 Eigenvalues --- 0.23732 0.25025 0.26143 0.28283 0.31791 Eigenvalues --- 0.33872 0.34954 0.35411 0.35571 0.35571 Eigenvalues --- 0.35583 0.35585 0.35614 0.35629 0.35637 Eigenvalues --- 0.35733 0.35782 0.40510 0.41985 0.42446 Eigenvalues --- 0.42543 0.42653 0.45684 0.45788 0.46175 Eigenvalues --- 0.46708 0.46807 0.47002 0.47147 0.47698 Eigenvalues --- 0.53723 0.62435 0.95843 RFO step: Lambda=-5.50206942D-04 EMin= 9.61190730D-04 Quartic linear search produced a step of -0.25723. Iteration 1 RMS(Cart)= 0.06346114 RMS(Int)= 0.00110453 Iteration 2 RMS(Cart)= 0.00195864 RMS(Int)= 0.00006883 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00006882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91480 0.00120 0.00187 0.00499 0.00686 2.92166 R2 2.89834 -0.00301 0.00184 -0.01206 -0.01022 2.88812 R3 2.66246 0.00353 -0.00085 0.00629 0.00544 2.66790 R4 2.06594 -0.00095 -0.00180 -0.00043 -0.00222 2.06371 R5 2.79544 0.00123 -0.00005 0.00547 0.00542 2.80086 R6 2.31171 -0.00139 -0.00089 -0.00140 -0.00229 2.30941 R7 2.64326 0.00070 -0.00015 0.00212 0.00197 2.64523 R8 2.64858 -0.00012 0.00044 -0.00094 -0.00050 2.64808 R9 2.62631 0.00014 -0.00024 0.00046 0.00022 2.62653 R10 2.04412 -0.00003 0.00021 -0.00088 -0.00067 2.04345 R11 2.62964 -0.00009 0.00013 -0.00039 -0.00026 2.62938 R12 2.04627 0.00000 -0.00011 0.00009 -0.00001 2.04625 R13 2.63563 -0.00020 0.00004 -0.00080 -0.00076 2.63488 R14 2.04716 0.00000 -0.00007 0.00011 0.00004 2.04720 R15 2.61948 0.00013 -0.00001 0.00045 0.00044 2.61992 R16 2.04668 -0.00003 0.00004 -0.00014 -0.00010 2.04658 R17 2.04533 -0.00001 -0.00010 0.00008 -0.00001 2.04532 R18 2.63353 0.00053 0.00247 -0.00054 0.00192 2.63545 R19 2.63465 0.00097 0.00037 0.00174 0.00211 2.63676 R20 2.62869 0.00081 0.00120 0.00057 0.00177 2.63046 R21 2.04932 -0.00032 -0.00290 0.00238 -0.00052 2.04879 R22 2.63283 -0.00115 -0.00137 -0.00141 -0.00277 2.63005 R23 2.04763 -0.00004 0.00019 -0.00040 -0.00021 2.04742 R24 2.62985 0.00085 0.00063 0.00092 0.00156 2.63141 R25 2.04710 0.00005 -0.00014 0.00033 0.00019 2.04729 R26 2.63110 -0.00101 -0.00085 -0.00116 -0.00202 2.62908 R27 2.04790 -0.00007 0.00001 -0.00024 -0.00024 2.04766 R28 2.04673 -0.00005 0.00025 0.00020 0.00046 2.04719 R29 1.84218 -0.00079 -0.00054 -0.00241 -0.00294 1.83923 A1 1.89342 0.00073 -0.00452 0.02071 0.01604 1.90946 A2 1.88502 0.00234 0.00823 0.00564 0.01369 1.89871 A3 1.92050 -0.00089 0.00137 -0.00774 -0.00618 1.91432 A4 1.94969 -0.00063 -0.00087 0.00618 0.00498 1.95467 A5 1.91337 -0.00125 -0.00383 -0.01433 -0.01812 1.89525 A6 1.90166 -0.00028 -0.00032 -0.01024 -0.01049 1.89117 A7 2.11479 -0.00124 0.00021 0.00076 0.00097 2.11576 A8 2.04066 0.00272 0.00150 0.00567 0.00717 2.04782 A9 2.12689 -0.00147 -0.00206 -0.00558 -0.00765 2.11923 A10 2.12758 0.00089 0.00045 0.00581 0.00624 2.13383 A11 2.07143 -0.00068 -0.00038 -0.00406 -0.00444 2.06698 A12 2.08341 -0.00020 -0.00003 -0.00159 -0.00162 2.08179 A13 2.09820 -0.00018 -0.00017 0.00014 -0.00004 2.09816 A14 2.10237 0.00052 0.00057 0.00317 0.00371 2.10608 A15 2.08189 -0.00033 -0.00033 -0.00294 -0.00329 2.07859 A16 2.09474 0.00019 0.00019 0.00062 0.00082 2.09556 A17 2.09050 -0.00004 -0.00014 0.00042 0.00027 2.09078 A18 2.09794 -0.00015 -0.00004 -0.00104 -0.00109 2.09685 A19 2.09632 -0.00002 0.00025 -0.00065 -0.00041 2.09592 A20 2.09395 -0.00004 -0.00026 0.00001 -0.00025 2.09369 A21 2.09291 0.00006 0.00001 0.00066 0.00067 2.09357 A22 2.09422 0.00002 -0.00051 0.00034 -0.00017 2.09406 A23 2.09533 0.00002 0.00022 -0.00002 0.00020 2.09553 A24 2.09362 -0.00004 0.00029 -0.00032 -0.00003 2.09359 A25 2.09919 0.00020 0.00032 0.00119 0.00150 2.10070 A26 2.07735 0.00007 -0.00023 0.00029 0.00006 2.07741 A27 2.10655 -0.00027 -0.00007 -0.00145 -0.00152 2.10503 A28 2.11055 -0.00065 0.00487 -0.01356 -0.00859 2.10195 A29 2.09240 0.00078 -0.00351 0.01383 0.01041 2.10281 A30 2.08009 -0.00012 -0.00159 -0.00014 -0.00169 2.07840 A31 2.10353 -0.00011 0.00057 0.00042 0.00096 2.10449 A32 2.09584 -0.00029 -0.00008 -0.00184 -0.00190 2.09395 A33 2.08368 0.00040 -0.00058 0.00149 0.00093 2.08461 A34 2.09659 -0.00019 -0.00037 -0.00087 -0.00125 2.09534 A35 2.08827 0.00032 0.00108 0.00145 0.00254 2.09082 A36 2.09832 -0.00014 -0.00076 -0.00058 -0.00133 2.09699 A37 2.08652 0.00046 0.00022 0.00156 0.00177 2.08829 A38 2.09772 -0.00021 -0.00055 -0.00004 -0.00059 2.09713 A39 2.09890 -0.00025 0.00032 -0.00147 -0.00115 2.09776 A40 2.09851 0.00003 0.00042 -0.00085 -0.00044 2.09807 A41 2.09768 -0.00022 -0.00000 -0.00178 -0.00177 2.09592 A42 2.08699 0.00019 -0.00044 0.00263 0.00220 2.08919 A43 2.10095 -0.00007 0.00071 0.00013 0.00081 2.10176 A44 2.09052 0.00015 0.00234 0.00054 0.00289 2.09341 A45 2.09152 -0.00008 -0.00302 -0.00056 -0.00357 2.08795 A46 1.84429 0.00057 0.00510 0.00192 0.00702 1.85130 D1 1.27934 -0.00121 -0.02214 0.01232 -0.00989 1.26944 D2 -1.81870 -0.00161 -0.01521 -0.00922 -0.02457 -1.84327 D3 -2.88768 -0.00016 -0.02106 0.03515 0.01427 -2.87341 D4 0.29747 -0.00056 -0.01412 0.01361 -0.00041 0.29707 D5 -0.81382 0.00039 -0.01556 0.02171 0.00615 -0.80767 D6 2.37133 -0.00001 -0.00862 0.00017 -0.00853 2.36280 D7 -1.84385 0.00147 0.00995 -0.02498 -0.01497 -1.85882 D8 1.31619 0.00102 -0.00758 -0.03363 -0.04110 1.27508 D9 2.36348 -0.00151 0.00323 -0.04891 -0.04571 2.31776 D10 -0.75967 -0.00196 -0.01429 -0.05755 -0.07185 -0.83152 D11 0.25375 0.00010 0.00673 -0.03034 -0.02369 0.23007 D12 -2.86940 -0.00035 -0.01079 -0.03899 -0.04982 -2.91922 D13 -0.15169 -0.00132 0.01080 -0.05417 -0.04343 -0.19512 D14 1.92915 0.00071 0.00997 -0.02143 -0.01144 1.91771 D15 -2.23751 -0.00145 0.00442 -0.04233 -0.03788 -2.27539 D16 0.53579 -0.00081 -0.01404 -0.04863 -0.06262 0.47317 D17 -2.64819 -0.00060 -0.01286 -0.04435 -0.05715 -2.70534 D18 -2.65154 -0.00028 -0.02117 -0.02573 -0.04696 -2.69849 D19 0.44767 -0.00008 -0.01999 -0.02145 -0.04149 0.40619 D20 3.09746 0.00016 0.00287 0.00261 0.00550 3.10296 D21 -0.00266 -0.00011 0.00046 -0.00762 -0.00717 -0.00982 D22 -0.00147 -0.00004 0.00169 -0.00164 0.00005 -0.00141 D23 -3.10158 -0.00031 -0.00072 -0.01187 -0.01261 -3.11420 D24 -3.11820 -0.00012 -0.00038 -0.00200 -0.00237 -3.12057 D25 0.03733 -0.00019 -0.00215 -0.00400 -0.00614 0.03119 D26 -0.01789 0.00011 0.00078 0.00235 0.00313 -0.01476 D27 3.13763 0.00004 -0.00099 0.00036 -0.00064 3.13699 D28 0.01821 -0.00008 -0.00287 -0.00068 -0.00354 0.01467 D29 -3.12359 -0.00006 -0.00275 -0.00054 -0.00328 -3.12687 D30 3.11882 0.00021 -0.00047 0.00958 0.00909 3.12791 D31 -0.02299 0.00023 -0.00035 0.00972 0.00936 -0.01364 D32 -0.01576 0.00012 0.00156 0.00231 0.00387 -0.01189 D33 3.13063 0.00003 0.00071 0.00053 0.00124 3.13187 D34 3.12605 0.00010 0.00144 0.00217 0.00361 3.12966 D35 -0.01075 0.00001 0.00059 0.00039 0.00098 -0.00977 D36 -0.00358 -0.00004 0.00091 -0.00159 -0.00068 -0.00426 D37 -3.14069 -0.00009 0.00014 -0.00251 -0.00237 3.14013 D38 3.13323 0.00004 0.00176 0.00018 0.00194 3.13517 D39 -0.00388 -0.00001 0.00100 -0.00074 0.00026 -0.00363 D40 0.02043 -0.00007 -0.00208 -0.00073 -0.00281 0.01762 D41 -3.13533 0.00001 -0.00028 0.00131 0.00104 -3.13429 D42 -3.12564 -0.00002 -0.00132 0.00019 -0.00113 -3.12677 D43 0.00179 0.00006 0.00049 0.00223 0.00272 0.00450 D44 -3.13463 -0.00028 -0.02126 0.00101 -0.01998 3.12858 D45 -0.01106 -0.00014 -0.02571 0.00533 -0.02016 -0.03122 D46 -0.01135 0.00017 -0.00381 0.00975 0.00592 -0.00543 D47 3.11222 0.00031 -0.00826 0.01407 0.00574 3.11795 D48 3.13542 0.00023 0.02026 -0.00273 0.01782 -3.12994 D49 0.01523 0.00003 0.01783 -0.00892 0.00916 0.02439 D50 0.01194 -0.00020 0.00323 -0.01108 -0.00788 0.00406 D51 -3.10825 -0.00041 0.00080 -0.01727 -0.01655 -3.12479 D52 -0.00317 0.00011 0.00322 0.00102 0.00427 0.00110 D53 3.13970 -0.00015 -0.00241 -0.00457 -0.00699 3.13271 D54 -3.12686 -0.00002 0.00763 -0.00324 0.00448 -3.12238 D55 0.01601 -0.00028 0.00199 -0.00882 -0.00678 0.00923 D56 0.01711 -0.00036 -0.00198 -0.01047 -0.01248 0.00463 D57 -3.13409 -0.00023 -0.00290 -0.00502 -0.00794 3.14116 D58 -3.12577 -0.00010 0.00367 -0.00486 -0.00118 -3.12694 D59 0.00622 0.00003 0.00275 0.00059 0.00337 0.00959 D60 -0.01651 0.00033 0.00140 0.00914 0.01052 -0.00599 D61 3.12742 0.00021 -0.00219 0.00945 0.00731 3.13474 D62 3.13469 0.00020 0.00233 0.00368 0.00598 3.14066 D63 -0.00456 0.00007 -0.00126 0.00399 0.00277 -0.00180 D64 0.00197 -0.00006 -0.00207 0.00167 -0.00034 0.00163 D65 3.12214 0.00015 0.00039 0.00787 0.00838 3.13052 D66 3.14123 0.00007 0.00149 0.00135 0.00286 -3.13910 D67 -0.02178 0.00027 0.00395 0.00755 0.01157 -0.01021 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.241478 0.001800 NO RMS Displacement 0.064138 0.001200 NO Predicted change in Energy=-3.551248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360329 0.767948 -0.685541 2 6 0 0.590063 1.335450 0.734150 3 6 0 1.165618 0.497468 1.812710 4 6 0 2.016683 -0.581627 1.546876 5 6 0 2.569178 -1.310977 2.593116 6 6 0 2.263960 -0.981512 3.910048 7 6 0 1.414526 0.089796 4.183690 8 6 0 0.877066 0.831208 3.142749 9 1 0 0.221957 1.668999 3.343712 10 1 0 1.176122 0.345077 5.208822 11 1 0 2.688423 -1.556829 4.723955 12 1 0 3.237502 -2.135843 2.379904 13 1 0 2.274646 -0.843137 0.529831 14 8 0 0.249569 2.491256 0.938293 15 6 0 -0.825051 -0.196447 -0.661171 16 6 0 -0.618020 -1.572685 -0.750971 17 6 0 -1.694309 -2.454616 -0.713541 18 6 0 -2.991449 -1.966360 -0.586883 19 6 0 -3.205470 -0.592944 -0.503643 20 6 0 -2.128330 0.286859 -0.539610 21 1 0 -2.306364 1.354034 -0.484533 22 1 0 -4.212909 -0.204774 -0.411297 23 1 0 -3.830381 -2.651247 -0.557980 24 1 0 -1.519557 -3.520947 -0.792634 25 1 0 0.386750 -1.962803 -0.867930 26 8 0 0.149250 1.842799 -1.576216 27 1 0 0.028050 2.632962 -1.021034 28 1 0 1.247650 0.220799 -1.010975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546078 0.000000 3 C 2.638732 1.482150 0.000000 4 C 3.090073 2.524075 1.399795 0.000000 5 C 4.466603 3.791600 2.418572 1.389900 0.000000 6 C 5.272937 4.272771 2.791517 2.409489 1.391408 7 C 5.027985 3.759085 2.418615 2.786788 2.413568 8 C 3.863525 2.477495 1.401303 2.416949 2.784654 9 H 4.131092 2.656421 2.146381 3.393373 3.866924 10 H 5.965555 4.620280 3.399546 3.869777 3.394854 11 H 6.331450 5.356019 3.874845 3.390588 2.148287 12 H 5.109509 4.665546 3.398344 2.144743 1.082829 13 H 2.781606 2.761486 2.161699 1.081348 2.136064 14 O 2.370421 1.222088 2.361978 3.596620 4.751421 15 C 1.528325 2.509218 3.250287 3.619294 4.832531 16 C 2.537718 3.481709 3.746912 3.633725 4.627055 17 C 3.821942 4.656046 4.824513 4.731705 5.515361 18 C 4.326729 5.047207 5.395340 5.617099 6.439138 19 C 3.820999 4.433611 5.065658 5.610316 6.591817 20 C 2.538930 3.179884 4.053129 4.721104 5.868018 21 H 2.737727 3.142423 4.250375 5.153848 6.351781 22 H 4.683578 5.172319 5.862414 6.540970 7.499793 23 H 5.410102 6.091278 6.363534 6.549954 7.258104 24 H 4.684022 5.510549 5.490504 5.159254 5.750219 25 H 2.736962 3.672392 3.720940 3.224224 4.143273 26 O 1.411793 2.406140 3.785199 4.372511 5.760702 27 H 1.923861 2.253900 3.726191 4.569727 5.922337 28 H 1.092070 2.172632 2.838393 2.788889 4.133068 6 7 8 9 10 6 C 0.000000 7 C 1.394316 0.000000 8 C 2.407941 1.386403 0.000000 9 H 3.393483 2.149806 1.082334 0.000000 10 H 2.151754 1.083005 2.143458 2.478272 0.000000 11 H 1.083329 2.150831 3.388797 4.288880 2.477781 12 H 2.149792 3.395637 3.867426 4.949673 4.290341 13 H 3.383065 3.867926 3.403528 4.294449 4.950915 14 O 4.994919 4.201992 2.830042 2.542225 4.868470 15 C 5.572644 5.345121 4.292212 4.540397 6.225332 16 C 5.511841 5.589809 4.814046 5.289660 6.512748 17 C 6.262229 6.334174 5.681512 6.094061 7.152065 18 C 6.986533 6.811664 6.058213 6.244309 7.503438 19 C 7.038915 6.616766 5.656102 5.627236 7.260199 20 C 6.379689 5.907641 4.784191 4.744929 6.630781 21 H 6.756847 6.102100 4.854354 4.598594 6.749814 22 H 7.824780 7.271087 6.293835 6.105666 7.805750 23 H 7.739010 7.583257 6.926972 7.092895 8.203598 24 H 6.548202 6.812496 6.338162 6.861324 7.630878 25 H 5.226464 5.548725 4.912479 5.563728 6.548002 26 O 6.522869 6.152272 4.880744 4.923534 7.023843 27 H 6.509938 5.956438 4.615651 4.474129 6.735250 28 H 5.166712 5.198996 4.214660 4.702407 6.221450 11 12 13 14 15 11 H 0.000000 12 H 2.476150 0.000000 13 H 4.274487 2.453763 0.000000 14 O 6.055265 5.693508 3.922494 0.000000 15 C 6.572269 5.432655 3.383019 3.307089 0.000000 16 C 6.395907 4.998457 3.246568 4.485749 1.394618 17 C 7.041358 5.830419 4.460430 5.564968 2.420265 18 C 7.786762 6.901477 5.499130 5.718453 2.798462 19 C 7.936928 7.225460 5.582323 4.850646 2.418350 20 C 7.369220 6.571545 4.669774 3.563421 1.395312 21 H 7.781348 7.149734 5.180941 3.138551 2.151622 22 H 8.707885 8.187091 6.586471 5.385507 3.397070 23 H 8.461169 7.671491 6.459407 6.732767 3.881842 24 H 7.210937 5.883292 4.828618 6.501730 3.398812 25 H 6.060668 4.324946 2.602218 4.808316 2.152028 26 O 7.595856 6.404512 4.020820 2.598715 2.438256 27 H 7.591892 6.678957 4.419914 1.976895 2.977051 28 H 6.174562 4.583813 2.135595 3.154487 2.143023 16 17 18 19 20 16 C 0.000000 17 C 1.391977 0.000000 18 C 2.411446 1.391764 0.000000 19 C 2.777762 2.406966 1.392481 0.000000 20 C 2.404914 2.781063 2.413339 1.391251 0.000000 21 H 3.389275 3.864308 3.391878 2.144641 1.083325 22 H 3.861320 3.390647 2.150809 1.083576 2.145609 23 H 3.394083 2.150736 1.083380 2.151760 3.395552 24 H 2.147144 1.083446 2.150707 3.391020 3.864455 25 H 1.084174 2.143950 3.389871 3.861769 3.390338 26 O 3.596563 4.755070 5.035123 4.282220 2.946672 27 H 4.263544 5.380011 5.519023 4.596718 3.222723 28 H 2.600944 3.987660 4.788891 4.555199 3.409367 21 22 23 24 25 21 H 0.000000 22 H 2.463770 0.000000 23 H 4.286058 2.480538 0.000000 24 H 4.947670 4.289122 2.480191 0.000000 25 H 4.289669 4.945305 4.284182 2.463227 0.000000 26 O 2.731429 4.957623 6.088572 5.671745 3.878231 27 H 2.715322 5.139091 6.559326 6.349633 4.612283 28 H 3.767277 5.509849 5.851516 4.658945 2.351537 26 27 28 26 O 0.000000 27 H 0.973280 0.000000 28 H 2.038838 2.702971 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718306 1.255114 -0.924469 2 6 0 0.515180 1.423503 -0.007674 3 6 0 1.597464 0.411189 0.017818 4 6 0 1.883080 -0.405080 -1.082888 5 6 0 2.937593 -1.308888 -1.028546 6 6 0 3.703269 -1.418016 0.128107 7 6 0 3.423558 -0.611089 1.230264 8 6 0 2.384476 0.304917 1.172361 9 1 0 2.162745 0.941057 2.019479 10 1 0 4.018892 -0.697280 2.130847 11 1 0 4.519098 -2.129438 0.171736 12 1 0 3.161031 -1.927298 -1.888874 13 1 0 1.306396 -0.324108 -1.994037 14 8 0 0.546106 2.407644 0.716211 15 6 0 -1.619942 0.154905 -0.365568 16 6 0 -1.684150 -1.090719 -0.989472 17 6 0 -2.492512 -2.099980 -0.474163 18 6 0 -3.247250 -1.871287 0.672606 19 6 0 -3.192857 -0.627534 1.296403 20 6 0 -2.383081 0.379427 0.780776 21 1 0 -2.355794 1.346797 1.267649 22 1 0 -3.782412 -0.439722 2.185947 23 1 0 -3.877271 -2.655483 1.074877 24 1 0 -2.539163 -3.060220 -0.973782 25 1 0 -1.114253 -1.273780 -1.893429 26 8 0 -1.389758 2.493682 -1.015362 27 1 0 -0.994150 3.065271 -0.334147 28 1 0 -0.395027 0.964825 -1.926388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8102594 0.3806879 0.3167088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.9634798986 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.44D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.009126 -0.005928 0.003123 Ang= 1.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 1790 479. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 479. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2051 1516. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.374782920 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000714315 -0.001261266 0.002442485 2 6 -0.000550810 0.000922059 -0.001405909 3 6 0.000468612 -0.000835301 -0.000345286 4 6 -0.000342526 -0.000049509 0.000145981 5 6 -0.000123248 0.000028019 -0.000065128 6 6 -0.000007482 -0.000015340 0.000108774 7 6 0.000037627 0.000042947 0.000024415 8 6 -0.000068955 0.000070893 0.000011715 9 1 0.000047420 -0.000044185 0.000021838 10 1 -0.000049742 0.000021615 -0.000008681 11 1 0.000027986 0.000007441 -0.000010329 12 1 0.000029629 0.000017464 -0.000051738 13 1 0.000024536 -0.000086631 -0.000021148 14 8 0.000232638 -0.000283438 -0.000787996 15 6 0.002059681 -0.000618838 0.000314215 16 6 -0.000134297 -0.000066558 -0.000661567 17 6 -0.000516037 0.000067803 -0.000158636 18 6 0.000365994 -0.000467052 0.000144778 19 6 0.000288074 0.000605680 -0.000105487 20 6 -0.000822591 0.000192343 0.000267945 21 1 0.000230720 0.000099115 0.000160798 22 1 0.000019491 -0.000007911 0.000007392 23 1 -0.000048690 0.000029200 -0.000083495 24 1 0.000038761 -0.000010496 0.000038932 25 1 -0.000122051 0.000124544 0.000354145 26 8 0.000037440 0.001571833 -0.000978544 27 1 -0.000589234 -0.000205961 0.000255177 28 1 0.000181369 0.000151529 0.000385353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442485 RMS 0.000541647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290381 RMS 0.000369381 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -3.91D-04 DEPred=-3.55D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.1293D+00 5.4022D-01 Trust test= 1.10D+00 RLast= 1.80D-01 DXMaxT set to 2.46D+00 ITU= 1 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00092 0.00357 0.00715 0.01001 0.01460 Eigenvalues --- 0.01695 0.01834 0.02087 0.02141 0.02145 Eigenvalues --- 0.02164 0.02180 0.02184 0.02193 0.02196 Eigenvalues --- 0.02198 0.02201 0.02202 0.02203 0.02210 Eigenvalues --- 0.02225 0.02293 0.03777 0.06669 0.06741 Eigenvalues --- 0.08886 0.12909 0.15296 0.15883 0.15988 Eigenvalues --- 0.15993 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16032 0.16129 0.16542 0.20271 0.21779 Eigenvalues --- 0.21953 0.22008 0.22067 0.22598 0.23503 Eigenvalues --- 0.23856 0.25056 0.26361 0.30953 0.31808 Eigenvalues --- 0.33103 0.34934 0.35406 0.35569 0.35572 Eigenvalues --- 0.35583 0.35584 0.35601 0.35616 0.35633 Eigenvalues --- 0.35734 0.35774 0.40216 0.41699 0.42405 Eigenvalues --- 0.42475 0.42604 0.45628 0.45724 0.46182 Eigenvalues --- 0.46625 0.46796 0.46999 0.47071 0.47714 Eigenvalues --- 0.53793 0.62473 0.95766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-4.10234088D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77818 -0.77818 Iteration 1 RMS(Cart)= 0.11784298 RMS(Int)= 0.00327978 Iteration 2 RMS(Cart)= 0.00603585 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00003969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92166 -0.00229 0.00534 -0.01517 -0.00983 2.91183 R2 2.88812 -0.00103 -0.00796 -0.00104 -0.00900 2.87912 R3 2.66790 0.00158 0.00423 0.00118 0.00542 2.67332 R4 2.06371 -0.00004 -0.00173 0.00408 0.00235 2.06606 R5 2.80086 0.00036 0.00422 0.00029 0.00451 2.80536 R6 2.30941 -0.00046 -0.00179 0.00150 -0.00029 2.30912 R7 2.64523 -0.00018 0.00153 -0.00107 0.00047 2.64570 R8 2.64808 0.00008 -0.00039 -0.00068 -0.00107 2.64701 R9 2.62653 -0.00006 0.00017 -0.00004 0.00014 2.62667 R10 2.04345 0.00005 -0.00052 0.00007 -0.00045 2.04300 R11 2.62938 0.00009 -0.00020 0.00034 0.00013 2.62951 R12 2.04625 0.00001 -0.00001 0.00016 0.00015 2.04640 R13 2.63488 -0.00001 -0.00059 -0.00017 -0.00076 2.63411 R14 2.04720 -0.00000 0.00003 0.00006 0.00009 2.04728 R15 2.61992 -0.00003 0.00034 0.00015 0.00049 2.62041 R16 2.04658 0.00001 -0.00008 0.00002 -0.00006 2.04653 R17 2.04532 -0.00006 -0.00001 -0.00000 -0.00001 2.04530 R18 2.63545 -0.00008 0.00149 -0.00476 -0.00326 2.63219 R19 2.63676 0.00038 0.00164 0.00168 0.00333 2.64009 R20 2.63046 0.00020 0.00138 -0.00054 0.00084 2.63129 R21 2.04879 -0.00019 -0.00041 0.00244 0.00204 2.05083 R22 2.63005 -0.00024 -0.00216 0.00093 -0.00124 2.62882 R23 2.04742 0.00002 -0.00017 -0.00007 -0.00023 2.04718 R24 2.63141 0.00037 0.00121 0.00062 0.00183 2.63323 R25 2.04729 0.00002 0.00015 0.00012 0.00027 2.04756 R26 2.62908 -0.00047 -0.00157 -0.00062 -0.00219 2.62690 R27 2.04766 -0.00002 -0.00019 -0.00003 -0.00021 2.04745 R28 2.04719 0.00007 0.00035 -0.00007 0.00029 2.04747 R29 1.83923 0.00005 -0.00229 0.00241 0.00012 1.83935 A1 1.90946 0.00065 0.01248 0.00195 0.01433 1.92378 A2 1.89871 -0.00072 0.01066 -0.01243 -0.00192 1.89679 A3 1.91432 -0.00023 -0.00481 -0.00703 -0.01175 1.90257 A4 1.95467 -0.00012 0.00387 -0.00975 -0.00611 1.94856 A5 1.89525 -0.00001 -0.01410 0.01429 0.00025 1.89550 A6 1.89117 0.00044 -0.00816 0.01299 0.00481 1.89598 A7 2.11576 -0.00066 0.00075 -0.00375 -0.00303 2.11272 A8 2.04782 -0.00042 0.00558 -0.00425 0.00130 2.04912 A9 2.11923 0.00108 -0.00596 0.00787 0.00188 2.12112 A10 2.13383 0.00033 0.00486 -0.00015 0.00470 2.13852 A11 2.06698 -0.00031 -0.00346 -0.00040 -0.00388 2.06311 A12 2.08179 -0.00002 -0.00126 0.00062 -0.00064 2.08115 A13 2.09816 -0.00001 -0.00003 -0.00018 -0.00022 2.09794 A14 2.10608 0.00008 0.00289 -0.00113 0.00173 2.10782 A15 2.07859 -0.00006 -0.00256 0.00118 -0.00141 2.07718 A16 2.09556 0.00008 0.00064 0.00018 0.00082 2.09637 A17 2.09078 -0.00009 0.00021 -0.00062 -0.00041 2.09037 A18 2.09685 0.00001 -0.00085 0.00044 -0.00041 2.09644 A19 2.09592 -0.00007 -0.00032 -0.00060 -0.00092 2.09500 A20 2.09369 0.00002 -0.00020 0.00049 0.00029 2.09399 A21 2.09357 0.00005 0.00052 0.00011 0.00063 2.09420 A22 2.09406 -0.00005 -0.00013 0.00039 0.00025 2.09431 A23 2.09553 0.00007 0.00016 0.00027 0.00043 2.09596 A24 2.09359 -0.00002 -0.00002 -0.00065 -0.00067 2.09292 A25 2.10070 0.00007 0.00117 -0.00044 0.00073 2.10143 A26 2.07741 0.00000 0.00005 0.00075 0.00079 2.07820 A27 2.10503 -0.00007 -0.00118 -0.00033 -0.00152 2.10351 A28 2.10195 0.00131 -0.00669 0.00890 0.00212 2.10407 A29 2.10281 -0.00135 0.00810 -0.01149 -0.00348 2.09933 A30 2.07840 0.00004 -0.00132 0.00277 0.00139 2.07979 A31 2.10449 -0.00010 0.00075 -0.00184 -0.00108 2.10341 A32 2.09395 -0.00003 -0.00148 0.00002 -0.00147 2.09247 A33 2.08461 0.00013 0.00072 0.00196 0.00267 2.08727 A34 2.09534 0.00003 -0.00097 0.00134 0.00035 2.09568 A35 2.09082 -0.00006 0.00198 -0.00266 -0.00069 2.09012 A36 2.09699 0.00002 -0.00104 0.00140 0.00036 2.09735 A37 2.08829 0.00003 0.00138 -0.00044 0.00091 2.08920 A38 2.09713 0.00002 -0.00046 0.00080 0.00035 2.09748 A39 2.09776 -0.00006 -0.00089 -0.00036 -0.00125 2.09651 A40 2.09807 -0.00001 -0.00034 -0.00082 -0.00117 2.09691 A41 2.09592 0.00000 -0.00137 0.00056 -0.00081 2.09511 A42 2.08919 0.00001 0.00171 0.00026 0.00197 2.09117 A43 2.10176 0.00000 0.00063 -0.00101 -0.00039 2.10138 A44 2.09341 -0.00024 0.00225 -0.00573 -0.00350 2.08991 A45 2.08795 0.00024 -0.00278 0.00671 0.00392 2.09186 A46 1.85130 -0.00047 0.00546 -0.01584 -0.01038 1.84093 D1 1.26944 -0.00018 -0.00770 -0.07346 -0.08123 1.18821 D2 -1.84327 -0.00021 -0.01912 -0.06838 -0.08762 -1.93089 D3 -2.87341 -0.00038 0.01111 -0.09216 -0.08096 -2.95436 D4 0.29707 -0.00042 -0.00032 -0.08708 -0.08734 0.20972 D5 -0.80767 -0.00042 0.00478 -0.08785 -0.08302 -0.89069 D6 2.36280 -0.00045 -0.00664 -0.08278 -0.08941 2.27339 D7 -1.85882 -0.00050 -0.01165 -0.09102 -0.10262 -1.96144 D8 1.27508 -0.00038 -0.03199 -0.06291 -0.09487 1.18021 D9 2.31776 0.00005 -0.03557 -0.07036 -0.10593 2.21183 D10 -0.83152 0.00017 -0.05591 -0.04225 -0.09818 -0.92970 D11 0.23007 -0.00041 -0.01843 -0.08986 -0.10830 0.12177 D12 -2.91922 -0.00029 -0.03877 -0.06175 -0.10055 -3.01977 D13 -0.19512 -0.00060 -0.03379 0.04529 0.01146 -0.18366 D14 1.91771 -0.00035 -0.00890 0.03308 0.02420 1.94191 D15 -2.27539 -0.00016 -0.02948 0.05334 0.02389 -2.25150 D16 0.47317 -0.00026 -0.04873 0.02712 -0.02159 0.45158 D17 -2.70534 -0.00015 -0.04447 0.02914 -0.01530 -2.72064 D18 -2.69849 -0.00026 -0.03654 0.02163 -0.01495 -2.71344 D19 0.40619 -0.00015 -0.03229 0.02365 -0.00866 0.39753 D20 3.10296 0.00005 0.00428 -0.00070 0.00361 3.10658 D21 -0.00982 0.00005 -0.00558 0.00462 -0.00095 -0.01077 D22 -0.00141 -0.00006 0.00004 -0.00272 -0.00267 -0.00409 D23 -3.11420 -0.00006 -0.00982 0.00260 -0.00724 -3.12144 D24 -3.12057 -0.00005 -0.00184 -0.00159 -0.00341 -3.12398 D25 0.03119 -0.00007 -0.00478 0.00050 -0.00426 0.02693 D26 -0.01476 0.00007 0.00244 0.00036 0.00278 -0.01198 D27 3.13699 0.00005 -0.00050 0.00245 0.00194 3.13893 D28 0.01467 0.00001 -0.00275 0.00311 0.00036 0.01504 D29 -3.12687 0.00003 -0.00255 0.00468 0.00213 -3.12474 D30 3.12791 0.00001 0.00708 -0.00216 0.00490 3.13281 D31 -0.01364 0.00003 0.00728 -0.00060 0.00667 -0.00697 D32 -0.01189 0.00002 0.00301 -0.00112 0.00188 -0.01001 D33 3.13187 0.00002 0.00097 0.00051 0.00148 3.13335 D34 3.12966 0.00001 0.00281 -0.00269 0.00011 3.12977 D35 -0.00977 -0.00000 0.00076 -0.00105 -0.00029 -0.01006 D36 -0.00426 -0.00002 -0.00053 -0.00124 -0.00178 -0.00604 D37 3.14013 -0.00003 -0.00184 -0.00099 -0.00283 3.13730 D38 3.13517 -0.00001 0.00151 -0.00288 -0.00137 3.13379 D39 -0.00363 -0.00003 0.00020 -0.00263 -0.00243 -0.00605 D40 0.01762 -0.00003 -0.00219 0.00161 -0.00056 0.01706 D41 -3.13429 -0.00001 0.00081 -0.00051 0.00031 -3.13399 D42 -3.12677 -0.00001 -0.00088 0.00136 0.00049 -3.12628 D43 0.00450 0.00001 0.00212 -0.00076 0.00136 0.00586 D44 3.12858 0.00018 -0.01555 0.03323 0.01780 -3.13680 D45 -0.03122 0.00026 -0.01569 0.04277 0.02716 -0.00406 D46 -0.00543 0.00006 0.00461 0.00557 0.01016 0.00473 D47 3.11795 0.00015 0.00446 0.01511 0.01952 3.13747 D48 -3.12994 -0.00019 0.01387 -0.03226 -0.01829 3.13495 D49 0.02439 -0.00019 0.00713 -0.02928 -0.02207 0.00232 D50 0.00406 -0.00006 -0.00614 -0.00450 -0.01064 -0.00658 D51 -3.12479 -0.00007 -0.01288 -0.00152 -0.01443 -3.13922 D52 0.00110 -0.00003 0.00332 -0.00534 -0.00200 -0.00090 D53 3.13271 0.00001 -0.00544 0.00443 -0.00102 3.13169 D54 -3.12238 -0.00011 0.00349 -0.01481 -0.01129 -3.13366 D55 0.00923 -0.00007 -0.00527 -0.00504 -0.01031 -0.00107 D56 0.00463 -0.00000 -0.00971 0.00394 -0.00578 -0.00116 D57 3.14116 -0.00003 -0.00618 0.00304 -0.00315 3.13801 D58 -3.12694 -0.00005 -0.00091 -0.00584 -0.00676 -3.13371 D59 0.00959 -0.00007 0.00262 -0.00675 -0.00412 0.00546 D60 -0.00599 0.00001 0.00819 -0.00288 0.00530 -0.00069 D61 3.13474 0.00001 0.00569 0.00141 0.00711 -3.14134 D62 3.14066 0.00003 0.00465 -0.00198 0.00266 -3.13986 D63 -0.00180 0.00004 0.00215 0.00231 0.00447 0.00268 D64 0.00163 0.00003 -0.00026 0.00320 0.00297 0.00460 D65 3.13052 0.00003 0.00652 0.00015 0.00670 3.13723 D66 -3.13910 0.00002 0.00222 -0.00107 0.00116 -3.13794 D67 -0.01021 0.00002 0.00900 -0.00412 0.00490 -0.00531 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.484316 0.001800 NO RMS Displacement 0.119017 0.001200 NO Predicted change in Energy=-2.277194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368010 0.784311 -0.704005 2 6 0 0.630314 1.367810 0.697789 3 6 0 1.160004 0.518295 1.793961 4 6 0 1.926870 -0.628280 1.554369 5 6 0 2.433598 -1.365491 2.618215 6 6 0 2.165691 -0.976942 3.927209 7 6 0 1.398017 0.160001 4.174260 8 6 0 0.906945 0.908447 3.115250 9 1 0 0.315884 1.796667 3.297313 10 1 0 1.185627 0.460969 5.192662 11 1 0 2.555377 -1.557530 4.754714 12 1 0 3.038989 -2.242288 2.424766 13 1 0 2.152862 -0.941459 0.544597 14 8 0 0.362740 2.546793 0.875355 15 6 0 -0.792857 -0.201225 -0.655511 16 6 0 -0.577201 -1.560465 -0.870261 17 6 0 -1.639588 -2.459719 -0.831389 18 6 0 -2.929051 -2.004686 -0.575618 19 6 0 -3.151371 -0.646494 -0.357482 20 6 0 -2.089211 0.249501 -0.394495 21 1 0 -2.268003 1.305112 -0.228244 22 1 0 -4.153404 -0.286140 -0.157562 23 1 0 -3.757472 -2.702536 -0.548273 24 1 0 -1.459217 -3.513002 -1.009288 25 1 0 0.424445 -1.922965 -1.077795 26 8 0 0.110440 1.850373 -1.597554 27 1 0 0.004876 2.639212 -1.037210 28 1 0 1.262190 0.253638 -1.041879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540876 0.000000 3 C 2.633981 1.484534 0.000000 4 C 3.086375 2.529656 1.400043 0.000000 5 C 4.463793 3.796157 2.418695 1.389972 0.000000 6 C 5.270845 4.276026 2.792469 2.410180 1.391477 7 C 5.024753 3.759524 2.418852 2.786557 2.412639 8 C 3.859089 2.476219 1.400736 2.416222 2.783614 9 H 4.127727 2.653359 2.146355 3.393154 3.865893 10 H 5.961856 4.618941 3.399281 3.869506 3.394284 11 H 6.329803 5.359303 3.875845 3.391274 2.148566 12 H 5.107214 4.670863 3.398428 2.144626 1.082909 13 H 2.779026 2.770260 2.162766 1.081107 2.135066 14 O 2.366589 1.221936 2.365221 3.603977 4.757308 15 C 1.523564 2.513704 3.214233 3.530278 4.741604 16 C 2.533582 3.534354 3.799632 3.608070 4.612200 17 C 3.817120 4.705403 4.857854 4.665365 5.448665 18 C 4.320370 5.066002 5.357305 5.478258 6.274324 19 C 3.814882 4.412727 4.957157 5.426236 6.368957 20 C 2.533723 3.136800 3.926702 4.549448 5.669252 21 H 2.728762 3.043306 4.057046 4.951027 6.110605 22 H 4.678424 5.133336 5.717330 6.325939 7.229006 23 H 5.403883 6.113350 6.327826 6.405887 7.081221 24 H 4.679622 5.576969 5.565059 5.134155 5.737995 25 H 2.733542 3.744900 3.840284 3.295721 4.243579 26 O 1.414659 2.402443 3.791885 4.402017 5.788916 27 H 1.919257 2.240057 3.721309 4.592042 5.941252 28 H 1.093312 2.160345 2.849996 2.821362 4.170140 6 7 8 9 10 6 C 0.000000 7 C 1.393914 0.000000 8 C 2.407988 1.386660 0.000000 9 H 3.392854 2.149121 1.082328 0.000000 10 H 2.151623 1.082974 2.143254 2.476467 0.000000 11 H 1.083376 2.150889 3.389132 4.288355 2.478377 12 H 2.149671 3.394777 3.866459 4.948716 4.289965 13 H 3.382822 3.867487 3.403339 4.295261 4.950439 14 O 4.998115 4.201351 2.827979 2.535896 4.864868 15 C 5.509634 5.315741 4.282445 4.565709 6.209189 16 C 5.556947 5.684072 4.917571 5.425551 6.629690 17 C 6.270807 6.414553 5.779734 6.243946 7.266460 18 C 6.876634 6.780172 6.068255 6.322933 7.502205 19 C 6.836587 6.471789 5.563060 5.598966 7.130226 20 C 6.187526 5.748242 4.661488 4.669866 6.479630 21 H 6.491009 5.842347 4.627806 4.398596 6.482774 22 H 7.556025 7.055636 6.143734 6.020696 7.595283 23 H 7.621776 7.554833 6.943874 7.184955 8.209770 24 H 6.628767 6.965910 6.493054 7.063312 7.826355 25 H 5.383025 5.733295 5.082453 5.743607 6.751382 26 O 6.537642 6.150532 4.871567 4.899471 7.013808 27 H 6.510848 5.936897 4.588268 4.426590 6.704492 28 H 5.198315 5.218747 4.223351 4.701598 6.238457 11 12 13 14 15 11 H 0.000000 12 H 2.476173 0.000000 13 H 4.273950 2.452021 0.000000 14 O 6.058263 5.700726 3.934696 0.000000 15 C 6.505442 5.323259 3.265803 3.351202 0.000000 16 C 6.438431 4.939525 3.136596 4.560726 1.392895 17 C 7.043879 5.704288 4.310584 5.655745 2.418404 18 C 7.661028 6.684030 5.311420 5.801480 2.796816 19 C 7.715667 6.971945 5.388473 4.905705 2.418610 20 C 7.166025 6.360477 4.505049 3.591954 1.397074 21 H 7.502639 6.912790 5.018805 3.111352 2.151200 22 H 8.411577 7.888310 6.378986 5.430284 3.398299 23 H 8.323748 7.432541 6.263211 6.823365 3.880334 24 H 7.291403 5.800111 4.698352 6.602463 3.396625 25 H 6.220336 4.382435 2.565724 4.878251 2.150474 26 O 7.612019 6.442462 4.068737 2.581459 2.431552 27 H 7.593687 6.709706 4.465105 1.947951 2.974921 28 H 6.209119 4.626477 2.176801 3.121434 2.139954 16 17 18 19 20 16 C 0.000000 17 C 1.392421 0.000000 18 C 2.411503 1.391110 0.000000 19 C 2.779323 2.407875 1.393448 0.000000 20 C 2.405931 2.780810 2.412363 1.390094 0.000000 21 H 3.388587 3.864277 3.392995 2.146114 1.083476 22 H 3.862781 3.390834 2.151096 1.083463 2.145680 23 H 3.394426 2.150476 1.083523 2.151992 3.394298 24 H 2.147018 1.083323 2.150232 3.391918 3.864103 25 H 1.085251 2.146870 3.391872 3.864543 3.391898 26 O 3.554662 4.714499 5.014414 4.290867 2.974661 27 H 4.243108 5.361503 5.512421 4.606494 3.241759 28 H 2.589166 3.978307 4.783715 4.556112 3.413358 21 22 23 24 25 21 H 0.000000 22 H 2.468161 0.000000 23 H 4.287444 2.479593 0.000000 24 H 4.947564 4.289140 2.480195 0.000000 25 H 4.288530 4.948002 4.286788 2.465987 0.000000 26 O 2.798091 4.981831 6.065535 5.619224 3.821888 27 H 2.756851 5.159725 6.551991 6.324088 4.581610 28 H 3.772249 5.513804 5.846334 4.647010 2.332533 26 27 28 26 O 0.000000 27 H 0.973343 0.000000 28 H 2.045694 2.696632 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727821 1.285110 -0.909780 2 6 0 0.542032 1.456506 -0.053979 3 6 0 1.588494 0.404168 -0.017322 4 6 0 1.786618 -0.497494 -1.069878 5 6 0 2.808331 -1.437480 -1.002419 6 6 0 3.628073 -1.498214 0.120321 7 6 0 3.433602 -0.607978 1.175147 8 6 0 2.427398 0.343410 1.102772 9 1 0 2.273373 1.043385 1.913787 10 1 0 4.068524 -0.657045 2.051104 11 1 0 4.418882 -2.236766 0.173850 12 1 0 2.965204 -2.121240 -1.827377 13 1 0 1.165601 -0.460579 -1.954054 14 8 0 0.640007 2.478486 0.608655 15 6 0 -1.601287 0.174598 -0.339635 16 6 0 -1.784201 -1.013902 -1.042606 17 6 0 -2.587232 -2.026041 -0.523424 18 6 0 -3.214125 -1.856627 0.706816 19 6 0 -3.033382 -0.671074 1.416388 20 6 0 -2.229566 0.337403 0.897529 21 1 0 -2.095529 1.258957 1.451329 22 1 0 -3.518834 -0.533396 2.375176 23 1 0 -3.842036 -2.641808 1.110849 24 1 0 -2.728372 -2.941709 -1.084870 25 1 0 -1.304816 -1.151398 -2.006481 26 8 0 -1.415850 2.520462 -0.951993 27 1 0 -0.979814 3.083430 -0.288414 28 1 0 -0.437043 1.012276 -1.927788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7936978 0.3895525 0.3203187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.6237393342 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.39D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999909 0.001376 -0.011285 0.007331 Ang= 1.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1731 172. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-14 for 1500 1466. Error on total polarization charges = 0.01768 SCF Done: E(RB3LYP) = -691.375011989 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350312 -0.000767442 0.000748286 2 6 0.001143482 0.000254178 0.000074705 3 6 0.000022349 0.000154806 -0.000606718 4 6 -0.000481232 0.000076353 0.000224288 5 6 0.000049153 0.000083294 -0.000304099 6 6 -0.000028165 0.000023219 0.000081151 7 6 -0.000101117 0.000112164 0.000121195 8 6 0.000120586 0.000139009 0.000482832 9 1 0.000027849 -0.000033307 -0.000080783 10 1 0.000025043 0.000048148 0.000037152 11 1 -0.000017974 0.000005674 -0.000042198 12 1 -0.000073188 0.000001411 -0.000072687 13 1 0.000121928 0.000109862 -0.000135075 14 8 -0.000676732 -0.000260187 0.000227162 15 6 0.000126744 -0.000388713 0.000710781 16 6 0.000211823 -0.000646588 -0.000497402 17 6 -0.000263859 -0.000205166 -0.000165433 18 6 0.000058460 -0.000181502 0.000095531 19 6 0.000116464 0.000145638 0.000033948 20 6 0.000481477 -0.000233348 -0.000148960 21 1 -0.000346155 0.000131159 -0.000132245 22 1 -0.000006729 0.000075969 0.000029911 23 1 0.000080923 0.000044578 -0.000012888 24 1 -0.000027188 -0.000123195 0.000049832 25 1 -0.000906631 0.000178806 -0.000201675 26 8 0.000558144 -0.000217590 -0.000460266 27 1 0.000080291 0.000939593 0.000075027 28 1 0.000054567 0.000533175 -0.000131374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143482 RMS 0.000330163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304947 RMS 0.000300193 Search for a local minimum. Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -2.29D-04 DEPred=-2.28D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 4.1293D+00 1.0049D+00 Trust test= 1.01D+00 RLast= 3.35D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00053 0.00352 0.00667 0.01266 0.01420 Eigenvalues --- 0.01737 0.02004 0.02117 0.02141 0.02162 Eigenvalues --- 0.02168 0.02181 0.02184 0.02194 0.02198 Eigenvalues --- 0.02201 0.02202 0.02203 0.02207 0.02224 Eigenvalues --- 0.02236 0.02326 0.03836 0.06516 0.06959 Eigenvalues --- 0.09088 0.12466 0.15598 0.15932 0.15989 Eigenvalues --- 0.15993 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16121 0.16127 0.16642 0.20416 0.21758 Eigenvalues --- 0.21964 0.22012 0.22065 0.22729 0.23515 Eigenvalues --- 0.23902 0.25399 0.26661 0.31003 0.31906 Eigenvalues --- 0.34193 0.34928 0.35558 0.35571 0.35574 Eigenvalues --- 0.35583 0.35585 0.35615 0.35633 0.35732 Eigenvalues --- 0.35763 0.37085 0.40063 0.41562 0.42427 Eigenvalues --- 0.42597 0.42909 0.45694 0.45725 0.46191 Eigenvalues --- 0.46793 0.46994 0.47056 0.47482 0.48239 Eigenvalues --- 0.54377 0.62455 0.95777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-3.58785558D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53615 0.54046 -1.07660 Iteration 1 RMS(Cart)= 0.11049295 RMS(Int)= 0.00373879 Iteration 2 RMS(Cart)= 0.00647879 RMS(Int)= 0.00007550 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.00007472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91183 0.00030 0.00212 -0.00199 0.00013 2.91197 R2 2.87912 0.00112 -0.01583 0.01013 -0.00570 2.87342 R3 2.67332 0.00067 0.00876 -0.00511 0.00365 2.67697 R4 2.06606 -0.00018 -0.00114 0.00122 0.00009 2.06615 R5 2.80536 -0.00074 0.00825 -0.00741 0.00084 2.80620 R6 2.30912 -0.00007 -0.00262 0.00224 -0.00038 2.30874 R7 2.64570 -0.00056 0.00237 -0.00205 0.00033 2.64603 R8 2.64701 0.00041 -0.00112 0.00084 -0.00028 2.64673 R9 2.62667 -0.00028 0.00031 -0.00046 -0.00014 2.62652 R10 2.04300 0.00012 -0.00097 0.00061 -0.00036 2.04264 R11 2.62951 0.00024 -0.00021 0.00035 0.00013 2.62965 R12 2.04640 -0.00003 0.00007 -0.00004 0.00003 2.04643 R13 2.63411 0.00012 -0.00122 0.00091 -0.00033 2.63379 R14 2.04728 -0.00004 0.00009 -0.00007 0.00001 2.04730 R15 2.62041 -0.00006 0.00073 -0.00045 0.00028 2.62069 R16 2.04653 0.00004 -0.00014 0.00012 -0.00001 2.04651 R17 2.04530 -0.00006 -0.00002 0.00001 -0.00001 2.04529 R18 2.63219 0.00084 0.00032 -0.00028 0.00005 2.63224 R19 2.64009 -0.00016 0.00406 -0.00389 0.00017 2.64026 R20 2.63129 0.00028 0.00235 -0.00212 0.00023 2.63153 R21 2.05083 -0.00086 0.00053 0.00019 0.00072 2.05155 R22 2.62882 -0.00024 -0.00365 0.00325 -0.00041 2.62841 R23 2.04718 0.00011 -0.00035 0.00028 -0.00008 2.04710 R24 2.63323 0.00005 0.00266 -0.00224 0.00041 2.63365 R25 2.04756 -0.00009 0.00035 -0.00030 0.00005 2.04761 R26 2.62690 -0.00010 -0.00334 0.00276 -0.00058 2.62632 R27 2.04745 0.00004 -0.00037 0.00028 -0.00009 2.04736 R28 2.04747 0.00016 0.00064 -0.00001 0.00063 2.04811 R29 1.83935 0.00080 -0.00311 0.00342 0.00032 1.83967 A1 1.92378 0.00046 0.02495 -0.01453 0.01027 1.93405 A2 1.89679 -0.00055 0.01371 -0.01306 0.00033 1.89712 A3 1.90257 0.00011 -0.01296 0.00718 -0.00555 1.89702 A4 1.94856 0.00029 0.00209 -0.00061 0.00094 1.94949 A5 1.89550 0.00011 -0.01937 0.01420 -0.00506 1.89044 A6 1.89598 -0.00043 -0.00871 0.00741 -0.00132 1.89466 A7 2.11272 0.00022 -0.00059 0.00194 0.00129 2.11401 A8 2.04912 -0.00007 0.00841 -0.00860 -0.00025 2.04887 A9 2.12112 -0.00016 -0.00723 0.00630 -0.00100 2.12012 A10 2.13852 -0.00042 0.00924 -0.00775 0.00146 2.13998 A11 2.06311 0.00027 -0.00686 0.00563 -0.00127 2.06184 A12 2.08115 0.00015 -0.00208 0.00198 -0.00011 2.08105 A13 2.09794 0.00002 -0.00016 -0.00002 -0.00020 2.09773 A14 2.10782 -0.00008 0.00493 -0.00408 0.00079 2.10860 A15 2.07718 0.00006 -0.00430 0.00383 -0.00053 2.07666 A16 2.09637 0.00002 0.00132 -0.00107 0.00025 2.09663 A17 2.09037 -0.00009 0.00008 -0.00002 0.00005 2.09042 A18 2.09644 0.00007 -0.00139 0.00110 -0.00030 2.09614 A19 2.09500 0.00006 -0.00093 0.00088 -0.00006 2.09494 A20 2.09399 -0.00005 -0.00012 0.00000 -0.00011 2.09388 A21 2.09420 -0.00001 0.00105 -0.00088 0.00017 2.09437 A22 2.09431 -0.00020 -0.00005 -0.00009 -0.00014 2.09416 A23 2.09596 0.00011 0.00045 -0.00024 0.00021 2.09616 A24 2.09292 0.00009 -0.00039 0.00033 -0.00006 2.09286 A25 2.10143 -0.00004 0.00201 -0.00176 0.00025 2.10168 A26 2.07820 -0.00005 0.00049 -0.00015 0.00034 2.07854 A27 2.10351 0.00009 -0.00245 0.00188 -0.00058 2.10293 A28 2.10407 0.00130 -0.00812 0.00232 -0.00584 2.09823 A29 2.09933 -0.00078 0.00934 -0.00342 0.00587 2.10520 A30 2.07979 -0.00052 -0.00108 0.00110 -0.00003 2.07975 A31 2.10341 0.00024 0.00046 0.00001 0.00045 2.10385 A32 2.09247 0.00005 -0.00283 0.00113 -0.00170 2.09078 A33 2.08727 -0.00029 0.00243 -0.00119 0.00125 2.08852 A34 2.09568 -0.00011 -0.00116 0.00026 -0.00096 2.09472 A35 2.09012 0.00011 0.00236 -0.00115 0.00121 2.09133 A36 2.09735 0.00000 -0.00124 0.00096 -0.00029 2.09706 A37 2.08920 -0.00004 0.00239 -0.00145 0.00090 2.09010 A38 2.09748 -0.00000 -0.00045 0.00026 -0.00018 2.09730 A39 2.09651 0.00004 -0.00191 0.00117 -0.00072 2.09578 A40 2.09691 0.00020 -0.00110 0.00078 -0.00034 2.09656 A41 2.09511 -0.00003 -0.00233 0.00175 -0.00057 2.09454 A42 2.09117 -0.00017 0.00343 -0.00253 0.00091 2.09208 A43 2.10138 0.00025 0.00066 -0.00064 -0.00001 2.10136 A44 2.08991 0.00018 0.00124 0.00008 0.00129 2.09121 A45 2.09186 -0.00043 -0.00174 0.00051 -0.00125 2.09061 A46 1.84093 0.00083 0.00199 -0.00094 0.00105 1.84197 D1 1.18821 0.00013 -0.05420 0.02084 -0.03354 1.15467 D2 -1.93089 0.00037 -0.07343 0.03817 -0.03551 -1.96640 D3 -2.95436 0.00042 -0.02804 0.00227 -0.02552 -2.97989 D4 0.20972 0.00066 -0.04727 0.01960 -0.02750 0.18222 D5 -0.89069 -0.00035 -0.03789 0.00778 -0.03006 -0.92075 D6 2.27339 -0.00011 -0.05712 0.02511 -0.03204 2.24136 D7 -1.96144 -0.00062 -0.07114 -0.05910 -0.13012 -2.09156 D8 1.18021 -0.00040 -0.09512 -0.03494 -0.12994 1.05027 D9 2.21183 -0.00043 -0.10601 -0.03224 -0.13827 2.07356 D10 -0.92970 -0.00020 -0.12999 -0.00808 -0.13809 -1.06779 D11 0.12177 -0.00014 -0.08356 -0.05027 -0.13393 -0.01217 D12 -3.01977 0.00008 -0.10754 -0.02612 -0.13375 3.12967 D13 -0.18366 -0.00013 -0.04061 0.07041 0.02983 -0.15383 D14 1.94191 0.00026 0.00066 0.04296 0.04358 1.98548 D15 -2.25150 0.00030 -0.02797 0.06500 0.03703 -2.21446 D16 0.45158 -0.00006 -0.07899 0.06573 -0.01322 0.43836 D17 -2.72064 -0.00005 -0.06973 0.06005 -0.00962 -2.73026 D18 -2.71344 -0.00031 -0.05857 0.04749 -0.01115 -2.72459 D19 0.39753 -0.00030 -0.04931 0.04180 -0.00755 0.38997 D20 3.10658 0.00002 0.00786 -0.00650 0.00143 3.10800 D21 -0.01077 0.00008 -0.00822 0.00651 -0.00172 -0.01249 D22 -0.00409 0.00002 -0.00137 -0.00082 -0.00219 -0.00628 D23 -3.12144 0.00007 -0.01746 0.01219 -0.00533 -3.12677 D24 -3.12398 -0.00001 -0.00438 0.00236 -0.00197 -3.12595 D25 0.02693 -0.00001 -0.00889 0.00604 -0.00281 0.02412 D26 -0.01198 -0.00001 0.00486 -0.00331 0.00153 -0.01045 D27 3.13893 -0.00002 0.00035 0.00037 0.00069 3.13963 D28 0.01504 -0.00000 -0.00362 0.00472 0.00112 0.01616 D29 -3.12474 -0.00002 -0.00239 0.00297 0.00060 -3.12415 D30 3.13281 -0.00006 0.01242 -0.00817 0.00423 3.13704 D31 -0.00697 -0.00008 0.01365 -0.00992 0.00370 -0.00327 D32 -0.01001 -0.00002 0.00517 -0.00453 0.00063 -0.00938 D33 3.13335 -0.00001 0.00213 -0.00279 -0.00066 3.13269 D34 3.12977 -0.00000 0.00394 -0.00278 0.00116 3.13093 D35 -0.01006 0.00001 0.00090 -0.00103 -0.00013 -0.01020 D36 -0.00604 0.00002 -0.00169 0.00040 -0.00129 -0.00732 D37 3.13730 0.00003 -0.00407 0.00232 -0.00174 3.13556 D38 3.13379 0.00001 0.00135 -0.00134 0.00000 3.13380 D39 -0.00605 0.00002 -0.00103 0.00058 -0.00045 -0.00650 D40 0.01706 -0.00001 -0.00333 0.00351 0.00020 0.01725 D41 -3.13399 -0.00001 0.00128 -0.00024 0.00105 -3.13294 D42 -3.12628 -0.00002 -0.00095 0.00159 0.00065 -3.12563 D43 0.00586 -0.00001 0.00366 -0.00215 0.00150 0.00737 D44 -3.13680 0.00004 -0.01197 0.01112 -0.00078 -3.13758 D45 -0.00406 -0.00008 -0.00714 0.00596 -0.00115 -0.00521 D46 0.00473 -0.00018 0.01182 -0.01276 -0.00096 0.00378 D47 3.13747 -0.00030 0.01664 -0.01793 -0.00133 3.13614 D48 3.13495 0.00000 0.00938 -0.00862 0.00082 3.13578 D49 0.00232 -0.00000 -0.00197 -0.00155 -0.00347 -0.00115 D50 -0.00658 0.00022 -0.01419 0.01520 0.00100 -0.00558 D51 -3.13922 0.00021 -0.02555 0.02227 -0.00329 3.14068 D52 -0.00090 0.00001 0.00353 -0.00148 0.00204 0.00115 D53 3.13169 0.00004 -0.00807 0.00640 -0.00169 3.13001 D54 -3.13366 0.00013 -0.00123 0.00366 0.00243 -3.13123 D55 -0.00107 0.00015 -0.01283 0.01154 -0.00130 -0.00237 D56 -0.00116 0.00011 -0.01654 0.01341 -0.00315 -0.00430 D57 3.13801 0.00002 -0.01023 0.00665 -0.00358 3.13444 D58 -3.13371 0.00009 -0.00489 0.00550 0.00059 -3.13312 D59 0.00546 -0.00001 0.00141 -0.00125 0.00016 0.00562 D60 -0.00069 -0.00008 0.01417 -0.01097 0.00320 0.00251 D61 -3.14134 -0.00010 0.01169 -0.00897 0.00274 -3.13860 D62 -3.13986 0.00002 0.00786 -0.00422 0.00363 -3.13624 D63 0.00268 0.00000 0.00538 -0.00222 0.00317 0.00585 D64 0.00460 -0.00009 0.00123 -0.00340 -0.00213 0.00246 D65 3.13723 -0.00008 0.01262 -0.01048 0.00217 3.13939 D66 -3.13794 -0.00007 0.00370 -0.00539 -0.00168 -3.13962 D67 -0.00531 -0.00006 0.01508 -0.01248 0.00262 -0.00269 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.505195 0.001800 NO RMS Displacement 0.111947 0.001200 NO Predicted change in Energy=-1.663617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380651 0.773527 -0.718581 2 6 0 0.654496 1.375709 0.673144 3 6 0 1.153960 0.533156 1.789300 4 6 0 1.874423 -0.648863 1.578644 5 6 0 2.352694 -1.378202 2.660832 6 6 0 2.101029 -0.946996 3.959729 7 6 0 1.377765 0.224216 4.178057 8 6 0 0.916145 0.964877 3.100298 9 1 0 0.360587 1.879830 3.260415 10 1 0 1.176446 0.557876 5.188483 11 1 0 2.467960 -1.521904 4.801489 12 1 0 2.923012 -2.282748 2.489785 13 1 0 2.084357 -0.998416 0.577583 14 8 0 0.423685 2.565662 0.826025 15 6 0 -0.775560 -0.212435 -0.662678 16 6 0 -0.579239 -1.544166 -1.020700 17 6 0 -1.634470 -2.451753 -0.976560 18 6 0 -2.897624 -2.031187 -0.573877 19 6 0 -3.100547 -0.701091 -0.210601 20 6 0 -2.045388 0.202411 -0.253395 21 1 0 -2.209875 1.235952 0.028354 22 1 0 -4.082115 -0.369669 0.106370 23 1 0 -3.721937 -2.733863 -0.545003 24 1 0 -1.471279 -3.482300 -1.267831 25 1 0 0.402041 -1.876483 -1.345132 26 8 0 0.125172 1.829258 -1.627916 27 1 0 0.055277 2.632350 -1.082133 28 1 0 1.273832 0.237161 -1.050205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540946 0.000000 3 C 2.635385 1.484979 0.000000 4 C 3.087360 2.531214 1.400219 0.000000 5 C 4.465347 3.797211 2.418641 1.389896 0.000000 6 C 5.273185 4.276570 2.792588 2.410352 1.391548 7 C 5.027231 3.759452 2.419028 2.786734 2.412510 8 C 3.860985 2.475544 1.400591 2.416172 2.783312 9 H 4.129978 2.652262 2.146428 3.393280 3.865588 10 H 5.964328 4.618395 3.399348 3.869669 3.394257 11 H 6.332222 5.359855 3.875971 3.391345 2.148569 12 H 5.108623 4.672329 3.398462 2.144597 1.082923 13 H 2.778927 2.773103 2.163240 1.080917 2.134518 14 O 2.366307 1.221734 2.364800 3.606140 4.758325 15 C 1.520549 2.520254 3.207982 3.498057 4.710701 16 C 2.526729 3.594006 3.900685 3.684916 4.709294 17 C 3.811784 4.755035 4.933053 4.700193 5.502783 18 C 4.316763 5.077358 5.345633 5.414481 6.201256 19 C 3.814614 4.381147 4.860432 5.287197 6.200117 20 C 2.535397 3.086175 3.810226 4.409756 5.507648 21 H 2.735429 2.939372 3.861378 4.757880 5.880543 22 H 4.680141 5.079672 5.573493 6.142140 6.996369 23 H 5.400291 6.125817 6.316388 6.338482 7.001167 24 H 4.673690 5.646818 5.688745 5.227285 5.872342 25 H 2.723156 3.835874 4.024476 3.496201 4.483423 26 O 1.416590 2.404323 3.796795 4.413954 5.800260 27 H 1.921786 2.240358 3.722747 4.599498 5.947474 28 H 1.093359 2.156339 2.857406 2.838414 4.188692 6 7 8 9 10 6 C 0.000000 7 C 1.393741 0.000000 8 C 2.407868 1.386809 0.000000 9 H 3.392510 2.148902 1.082323 0.000000 10 H 2.151588 1.082968 2.143345 2.476013 0.000000 11 H 1.083383 2.150843 3.389139 4.288092 2.478560 12 H 2.149564 3.394542 3.866175 4.948430 4.289826 13 H 3.382577 3.867494 3.403429 4.295727 4.950429 14 O 4.997233 4.198662 2.824419 2.529941 4.860956 15 C 5.493722 5.316031 4.290445 4.589015 6.216091 16 C 5.687276 5.829589 5.051147 5.561921 6.786381 17 C 6.370651 6.542511 5.899133 6.379250 7.413965 18 C 6.834880 6.778398 6.084472 6.372895 7.517054 19 C 6.671469 6.338122 5.465466 5.539725 7.001984 20 C 6.021986 5.599663 4.538644 4.577042 6.334083 21 H 6.229354 5.578065 4.391164 4.179482 6.209178 22 H 7.308416 6.836785 5.977225 5.894561 7.371613 23 H 7.575779 7.554105 6.962809 7.241158 8.228157 24 H 6.820303 7.177257 6.675158 7.253495 8.063341 25 H 5.647305 5.989207 5.300894 5.943288 7.015265 26 O 6.544721 6.152600 4.871222 4.894258 7.013194 27 H 6.512847 5.934449 4.584134 4.417830 6.699335 28 H 5.214012 5.229311 4.228970 4.702534 6.247686 11 12 13 14 15 11 H 0.000000 12 H 2.475870 0.000000 13 H 4.273473 2.451401 0.000000 14 O 6.057357 5.702790 3.939823 0.000000 15 C 6.487854 5.282391 3.214832 3.372276 0.000000 16 C 6.571438 5.013458 3.153902 4.615943 1.392921 17 C 7.147055 5.728416 4.284534 5.714873 2.418842 18 C 7.612058 6.582485 5.216571 5.841390 2.796230 19 C 7.536780 6.788003 5.252892 4.915941 2.418413 20 C 6.992526 6.195647 4.380331 3.584191 1.397165 21 H 7.229850 6.692265 4.871805 3.056149 2.152349 22 H 8.140962 7.642796 6.216329 5.425524 3.398450 23 H 8.268533 7.319070 6.163200 6.866649 3.879767 24 H 7.496493 5.904946 4.713575 6.674801 3.397390 25 H 6.494205 4.607269 2.701486 4.944396 2.149778 26 O 7.619461 6.456931 4.086364 2.579386 2.431360 27 H 7.595780 6.718682 4.478200 1.944541 2.993164 28 H 6.225960 4.647716 2.198476 3.108843 2.133617 16 17 18 19 20 16 C 0.000000 17 C 1.392544 0.000000 18 C 2.410757 1.390894 0.000000 19 C 2.779214 2.408504 1.393665 0.000000 20 C 2.406009 2.781440 2.412048 1.389787 0.000000 21 H 3.389475 3.865244 3.392621 2.145351 1.083811 22 H 3.862625 3.390984 2.150906 1.083414 2.145918 23 H 3.393851 2.150197 1.083550 2.151770 3.393753 24 H 2.147830 1.083281 2.149829 3.392253 3.864683 25 H 1.085634 2.148060 3.392132 3.864820 3.391696 26 O 3.499270 4.674148 5.015109 4.337823 3.040932 27 H 4.224886 5.358591 5.543151 4.672325 3.317259 28 H 2.570577 3.961553 4.772141 4.551971 3.413698 21 22 23 24 25 21 H 0.000000 22 H 2.467669 0.000000 23 H 4.286549 2.478594 0.000000 24 H 4.948487 4.288749 2.479537 0.000000 25 H 4.289035 4.948232 4.287482 2.468593 0.000000 26 O 2.923642 5.054136 6.065890 5.557964 3.726814 27 H 2.883404 5.248112 6.584231 6.305062 4.529789 28 H 3.781148 5.512901 5.834374 4.627892 2.305319 26 27 28 26 O 0.000000 27 H 0.973510 0.000000 28 H 2.046446 2.687531 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730379 1.313179 -0.878241 2 6 0 0.567026 1.464124 -0.060640 3 6 0 1.590051 0.387973 -0.038688 4 6 0 1.729535 -0.541929 -1.076205 5 6 0 2.730815 -1.504394 -1.022269 6 6 0 3.587559 -1.560379 0.072840 7 6 0 3.450238 -0.643478 1.113489 8 6 0 2.464915 0.330577 1.053546 9 1 0 2.356176 1.051645 1.853333 10 1 0 4.112783 -0.689509 1.968903 11 1 0 4.361880 -2.316868 0.116091 12 1 0 2.842810 -2.210016 -1.836072 13 1 0 1.077144 -0.512519 -1.937543 14 8 0 0.708799 2.492259 0.583932 15 6 0 -1.601125 0.203709 -0.309958 16 6 0 -1.938339 -0.895342 -1.096471 17 6 0 -2.739285 -1.912909 -0.584395 18 6 0 -3.210821 -1.836642 0.721906 19 6 0 -2.874334 -0.741796 1.515878 20 6 0 -2.073067 0.271505 1.003338 21 1 0 -1.816480 1.121419 1.624994 22 1 0 -3.237065 -0.679543 2.534867 23 1 0 -3.839664 -2.623825 1.120630 24 1 0 -3.003285 -2.757123 -1.209779 25 1 0 -1.581432 -0.956053 -2.119961 26 8 0 -1.407826 2.557238 -0.888789 27 1 0 -0.929498 3.120023 -0.254598 28 1 0 -0.467889 1.051202 -1.906784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7860715 0.3914252 0.3220114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.7023039812 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.56D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999863 -0.008927 -0.011186 0.008313 Ang= -1.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2138 2132. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 968 119. Error on total polarization charges = 0.01769 SCF Done: E(RB3LYP) = -691.375159355 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522234 -0.000060584 0.000837824 2 6 0.000995783 -0.000123968 -0.000196756 3 6 -0.000083282 0.000049871 -0.000777593 4 6 -0.000667550 0.000127681 0.000220996 5 6 0.000061141 0.000060103 -0.000276182 6 6 -0.000020217 -0.000053631 0.000094307 7 6 -0.000147972 0.000184311 0.000040731 8 6 0.000272408 0.000210629 0.000680856 9 1 0.000001610 -0.000058870 -0.000121955 10 1 0.000056613 0.000065096 0.000047197 11 1 -0.000007486 0.000016159 -0.000034914 12 1 -0.000100762 -0.000005458 -0.000091636 13 1 0.000058600 0.000151935 -0.000464071 14 8 -0.000699324 0.000198712 0.000379120 15 6 0.000019097 -0.000862567 0.001116788 16 6 0.000320732 -0.000790231 -0.000593307 17 6 -0.000437057 0.000044819 -0.000642611 18 6 -0.000085818 -0.000200531 0.000185962 19 6 -0.000011922 0.000069875 -0.000294026 20 6 0.000331627 -0.000004686 -0.000180344 21 1 -0.000328187 0.000155288 -0.000097562 22 1 0.000000237 0.000132406 0.000026626 23 1 0.000132286 0.000005748 0.000147275 24 1 0.000067622 -0.000154043 0.000123672 25 1 -0.000884077 0.000218927 0.000173474 26 8 0.000161423 -0.000568716 -0.000428155 27 1 -0.000037758 0.000701376 0.000288390 28 1 0.000509997 0.000490347 -0.000164105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116788 RMS 0.000371267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560025 RMS 0.000367213 Search for a local minimum. Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.47D-04 DEPred=-1.66D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 4.1293D+00 1.0336D+00 Trust test= 8.86D-01 RLast= 3.45D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00102 0.00325 0.00817 0.01261 0.01457 Eigenvalues --- 0.01735 0.02000 0.02112 0.02142 0.02162 Eigenvalues --- 0.02169 0.02181 0.02184 0.02195 0.02198 Eigenvalues --- 0.02201 0.02202 0.02204 0.02212 0.02224 Eigenvalues --- 0.02230 0.02362 0.03833 0.06552 0.06962 Eigenvalues --- 0.09079 0.12553 0.15607 0.15924 0.15990 Eigenvalues --- 0.15993 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16088 0.16131 0.16731 0.20763 0.21817 Eigenvalues --- 0.21963 0.22011 0.22081 0.22707 0.23517 Eigenvalues --- 0.23855 0.25275 0.26603 0.31101 0.31969 Eigenvalues --- 0.33974 0.34928 0.35553 0.35571 0.35574 Eigenvalues --- 0.35583 0.35585 0.35615 0.35633 0.35732 Eigenvalues --- 0.35761 0.36256 0.40113 0.41567 0.42432 Eigenvalues --- 0.42592 0.42698 0.45690 0.45748 0.46196 Eigenvalues --- 0.46821 0.46989 0.47045 0.47270 0.47836 Eigenvalues --- 0.54121 0.64489 0.95899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-2.33757886D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03913 -0.03552 0.61885 -0.62246 Iteration 1 RMS(Cart)= 0.04736683 RMS(Int)= 0.00055030 Iteration 2 RMS(Cart)= 0.00094442 RMS(Int)= 0.00006196 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00006196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91197 -0.00019 0.00424 -0.00461 -0.00037 2.91160 R2 2.87342 0.00156 -0.00662 0.00549 -0.00113 2.87229 R3 2.67697 0.00017 0.00355 0.00170 0.00525 2.68222 R4 2.06615 0.00022 -0.00137 0.00098 -0.00039 2.06576 R5 2.80620 -0.00112 0.00342 -0.00237 0.00105 2.80726 R6 2.30874 0.00037 -0.00144 0.00067 -0.00077 2.30797 R7 2.64603 -0.00076 0.00124 -0.00150 -0.00025 2.64578 R8 2.64673 0.00044 -0.00033 0.00092 0.00060 2.64733 R9 2.62652 -0.00027 0.00013 -0.00062 -0.00049 2.62604 R10 2.04264 0.00039 -0.00043 0.00055 0.00012 2.04275 R11 2.62965 0.00030 -0.00016 0.00056 0.00040 2.63005 R12 2.04643 -0.00003 -0.00001 -0.00007 -0.00008 2.04635 R13 2.63379 0.00025 -0.00049 0.00038 -0.00011 2.63368 R14 2.04730 -0.00004 0.00002 -0.00009 -0.00007 2.04723 R15 2.62069 -0.00009 0.00029 -0.00002 0.00027 2.62096 R16 2.04651 0.00005 -0.00006 0.00017 0.00010 2.04662 R17 2.04529 -0.00007 -0.00001 -0.00019 -0.00020 2.04510 R18 2.63224 0.00083 0.00118 0.00058 0.00177 2.63401 R19 2.64026 0.00004 0.00133 0.00017 0.00152 2.64178 R20 2.63153 0.00032 0.00111 0.00068 0.00179 2.63331 R21 2.05155 -0.00092 -0.00029 -0.00204 -0.00233 2.04922 R22 2.62841 -0.00008 -0.00175 0.00026 -0.00149 2.62691 R23 2.04710 0.00012 -0.00014 0.00039 0.00025 2.04735 R24 2.63365 0.00004 0.00099 0.00023 0.00121 2.63485 R25 2.04761 -0.00010 0.00012 -0.00031 -0.00019 2.04743 R26 2.62632 -0.00002 -0.00129 -0.00006 -0.00134 2.62497 R27 2.04736 0.00005 -0.00015 0.00020 0.00004 2.04740 R28 2.04811 0.00017 0.00031 0.00050 0.00081 2.04891 R29 1.83967 0.00075 -0.00182 0.00267 0.00085 1.84052 A1 1.93405 0.00049 0.01044 -0.00121 0.00909 1.94315 A2 1.89712 -0.00014 0.00853 -0.00866 -0.00040 1.89672 A3 1.89702 -0.00024 -0.00411 -0.00006 -0.00400 1.89302 A4 1.94949 -0.00037 0.00311 -0.00524 -0.00255 1.94694 A5 1.89044 0.00045 -0.01148 0.01176 0.00036 1.89080 A6 1.89466 -0.00020 -0.00656 0.00373 -0.00284 1.89182 A7 2.11401 -0.00116 0.00064 -0.00173 -0.00114 2.11287 A8 2.04887 0.00075 0.00446 -0.00197 0.00244 2.05130 A9 2.12012 0.00040 -0.00480 0.00367 -0.00118 2.11894 A10 2.13998 -0.00122 0.00396 -0.00328 0.00066 2.14064 A11 2.06184 0.00089 -0.00283 0.00261 -0.00024 2.06160 A12 2.08105 0.00034 -0.00101 0.00067 -0.00034 2.08071 A13 2.09773 -0.00001 -0.00003 0.00008 0.00004 2.09777 A14 2.10860 -0.00027 0.00235 -0.00201 0.00030 2.10890 A15 2.07666 0.00027 -0.00208 0.00182 -0.00030 2.07636 A16 2.09663 -0.00003 0.00052 -0.00022 0.00031 2.09693 A17 2.09042 -0.00009 0.00017 -0.00051 -0.00035 2.09007 A18 2.09614 0.00012 -0.00069 0.00074 0.00004 2.09618 A19 2.09494 0.00007 -0.00026 0.00035 0.00008 2.09502 A20 2.09388 -0.00005 -0.00016 -0.00012 -0.00028 2.09359 A21 2.09437 -0.00002 0.00042 -0.00023 0.00020 2.09457 A22 2.09416 -0.00019 -0.00011 -0.00046 -0.00057 2.09359 A23 2.09616 0.00010 0.00014 0.00021 0.00035 2.09651 A24 2.09286 0.00009 -0.00002 0.00025 0.00023 2.09308 A25 2.10168 -0.00018 0.00095 -0.00044 0.00051 2.10219 A26 2.07854 -0.00002 0.00005 -0.00047 -0.00042 2.07812 A27 2.10293 0.00021 -0.00098 0.00090 -0.00008 2.10285 A28 2.09823 0.00151 -0.00557 0.00991 0.00427 2.10250 A29 2.10520 -0.00103 0.00670 -0.00945 -0.00282 2.10238 A30 2.07975 -0.00048 -0.00105 -0.00046 -0.00156 2.07819 A31 2.10385 0.00013 0.00061 -0.00001 0.00060 2.10446 A32 2.09078 0.00003 -0.00125 0.00054 -0.00071 2.09007 A33 2.08852 -0.00016 0.00064 -0.00054 0.00010 2.08862 A34 2.09472 0.00000 -0.00082 0.00035 -0.00050 2.09422 A35 2.09133 -0.00001 0.00163 -0.00079 0.00083 2.09216 A36 2.09706 0.00001 -0.00084 0.00055 -0.00030 2.09676 A37 2.09010 -0.00008 0.00114 -0.00057 0.00053 2.09063 A38 2.09730 0.00001 -0.00037 0.00004 -0.00033 2.09697 A39 2.09578 0.00007 -0.00075 0.00053 -0.00021 2.09558 A40 2.09656 0.00018 -0.00029 0.00039 0.00009 2.09665 A41 2.09454 0.00004 -0.00112 0.00098 -0.00013 2.09441 A42 2.09208 -0.00022 0.00141 -0.00138 0.00005 2.09213 A43 2.10136 0.00025 0.00050 0.00037 0.00086 2.10222 A44 2.09121 0.00015 0.00184 -0.00063 0.00119 2.09239 A45 2.09061 -0.00040 -0.00226 0.00024 -0.00204 2.08857 A46 1.84197 0.00028 0.00437 0.00063 0.00500 1.84697 D1 1.15467 0.00036 -0.00776 0.01377 0.00588 1.16055 D2 -1.96640 0.00047 -0.01700 0.01502 -0.00217 -1.96857 D3 -2.97989 0.00013 0.00759 0.00058 0.00836 -2.97153 D4 0.18222 0.00023 -0.00164 0.00182 0.00031 0.18253 D5 -0.92075 -0.00033 0.00235 0.00013 0.00250 -0.91825 D6 2.24136 -0.00022 -0.00689 0.00137 -0.00555 2.23581 D7 -2.09156 -0.00037 -0.01478 -0.02346 -0.03815 -2.12971 D8 1.05027 0.00002 -0.03101 0.00883 -0.02207 1.02820 D9 2.07356 -0.00028 -0.03425 -0.00795 -0.04223 2.03133 D10 -1.06779 0.00010 -0.05048 0.02435 -0.02615 -1.09394 D11 -0.01217 -0.00010 -0.02038 -0.01696 -0.03742 -0.04958 D12 3.12967 0.00028 -0.03661 0.01534 -0.02133 3.10833 D13 -0.15383 -0.00023 -0.02582 0.01985 -0.00594 -0.15977 D14 1.98548 0.00005 -0.00533 0.00893 0.00357 1.98905 D15 -2.21446 0.00025 -0.02204 0.02269 0.00065 -2.21382 D16 0.43836 -0.00039 -0.03957 -0.01467 -0.05421 0.38415 D17 -2.73026 -0.00036 -0.03601 -0.01429 -0.05024 -2.78050 D18 -2.72459 -0.00049 -0.02972 -0.01604 -0.04581 -2.77040 D19 0.38997 -0.00047 -0.02615 -0.01565 -0.04184 0.34813 D20 3.10800 0.00005 0.00349 0.00022 0.00376 3.11176 D21 -0.01249 0.00008 -0.00453 0.00629 0.00176 -0.01073 D22 -0.00628 0.00002 -0.00006 -0.00020 -0.00026 -0.00653 D23 -3.12677 0.00004 -0.00809 0.00587 -0.00225 -3.12902 D24 -3.12595 0.00001 -0.00156 -0.00074 -0.00228 -3.12822 D25 0.02412 -0.00001 -0.00395 0.00059 -0.00333 0.02079 D26 -0.01045 0.00001 0.00202 -0.00043 0.00157 -0.00887 D27 3.13963 -0.00000 -0.00037 0.00090 0.00052 3.14014 D28 0.01616 -0.00002 -0.00216 0.00114 -0.00101 0.01516 D29 -3.12415 -0.00004 -0.00201 0.00042 -0.00158 -3.12573 D30 3.13704 -0.00005 0.00584 -0.00486 0.00096 3.13800 D31 -0.00327 -0.00007 0.00599 -0.00559 0.00038 -0.00289 D32 -0.00938 -0.00001 0.00244 -0.00146 0.00097 -0.00841 D33 3.13269 0.00001 0.00075 -0.00036 0.00039 3.13308 D34 3.13093 0.00001 0.00229 -0.00074 0.00155 3.13247 D35 -0.01020 0.00003 0.00060 0.00037 0.00097 -0.00922 D36 -0.00732 0.00003 -0.00048 0.00084 0.00035 -0.00697 D37 3.13556 0.00004 -0.00155 0.00187 0.00032 3.13588 D38 3.13380 0.00001 0.00120 -0.00027 0.00092 3.13472 D39 -0.00650 0.00002 0.00013 0.00076 0.00089 -0.00561 D40 0.01725 -0.00004 -0.00174 0.00010 -0.00163 0.01563 D41 -3.13294 -0.00003 0.00069 -0.00125 -0.00056 -3.13349 D42 -3.12563 -0.00005 -0.00067 -0.00092 -0.00159 -3.12722 D43 0.00737 -0.00003 0.00176 -0.00228 -0.00052 0.00684 D44 -3.13758 0.00024 -0.01240 0.02502 0.01273 -3.12485 D45 -0.00521 0.00019 -0.01250 0.02479 0.01237 0.00715 D46 0.00378 -0.00014 0.00368 -0.00680 -0.00313 0.00064 D47 3.13614 -0.00019 0.00359 -0.00704 -0.00349 3.13265 D48 3.13578 -0.00021 0.01106 -0.02272 -0.01154 3.12424 D49 -0.00115 -0.00013 0.00549 -0.01875 -0.01317 -0.01433 D50 -0.00558 0.00018 -0.00491 0.00924 0.00432 -0.00126 D51 3.14068 0.00026 -0.01048 0.01320 0.00268 -3.13982 D52 0.00115 -0.00005 0.00273 -0.00319 -0.00045 0.00070 D53 3.13001 0.00013 -0.00442 0.00699 0.00256 3.13257 D54 -3.13123 -0.00000 0.00284 -0.00296 -0.00009 -3.13132 D55 -0.00237 0.00017 -0.00431 0.00723 0.00293 0.00055 D56 -0.00430 0.00021 -0.00791 0.01080 0.00288 -0.00143 D57 3.13444 0.00015 -0.00509 0.00790 0.00280 3.13724 D58 -3.13312 0.00003 -0.00073 0.00059 -0.00015 -3.13327 D59 0.00562 -0.00003 0.00209 -0.00231 -0.00022 0.00540 D60 0.00251 -0.00018 0.00669 -0.00838 -0.00169 0.00082 D61 -3.13860 -0.00013 0.00469 -0.00602 -0.00131 -3.13991 D62 -3.13624 -0.00011 0.00387 -0.00548 -0.00162 -3.13785 D63 0.00585 -0.00007 0.00186 -0.00311 -0.00124 0.00461 D64 0.00246 -0.00002 -0.00028 -0.00169 -0.00193 0.00053 D65 3.13939 -0.00009 0.00532 -0.00565 -0.00029 3.13910 D66 -3.13962 -0.00006 0.00172 -0.00404 -0.00231 3.14126 D67 -0.00269 -0.00014 0.00732 -0.00801 -0.00067 -0.00336 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.178192 0.001800 NO RMS Displacement 0.047424 0.001200 NO Predicted change in Energy=-1.011323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376125 0.768088 -0.701967 2 6 0 0.643205 1.377034 0.687913 3 6 0 1.151190 0.541275 1.806070 4 6 0 1.828569 -0.666446 1.599159 5 6 0 2.313264 -1.390278 2.681857 6 6 0 2.111863 -0.927117 3.978746 7 6 0 1.431639 0.270057 4.194191 8 6 0 0.962645 1.004001 3.114838 9 1 0 0.439921 1.938494 3.271932 10 1 0 1.269510 0.629089 5.203026 11 1 0 2.484163 -1.497909 4.820902 12 1 0 2.849024 -2.316034 2.512827 13 1 0 1.998726 -1.042076 0.599929 14 8 0 0.409141 2.566332 0.837638 15 6 0 -0.773318 -0.225476 -0.658776 16 6 0 -0.581018 -1.546475 -1.059808 17 6 0 -1.638024 -2.454307 -1.040000 18 6 0 -2.897808 -2.044884 -0.618452 19 6 0 -3.098186 -0.725392 -0.214872 20 6 0 -2.042939 0.177708 -0.234725 21 1 0 -2.207720 1.202552 0.078509 22 1 0 -4.078233 -0.402918 0.115816 23 1 0 -3.722396 -2.747566 -0.605863 24 1 0 -1.477741 -3.476231 -1.362126 25 1 0 0.397278 -1.868996 -1.398692 26 8 0 0.120540 1.821558 -1.618199 27 1 0 0.040184 2.628735 -1.079120 28 1 0 1.275897 0.239090 -1.026855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540751 0.000000 3 C 2.634847 1.485536 0.000000 4 C 3.076144 2.532048 1.400087 0.000000 5 C 4.456603 3.797752 2.418329 1.389639 0.000000 6 C 5.272151 4.277341 2.792774 2.410527 1.391763 7 C 5.033339 3.760453 2.419779 2.787253 2.412702 8 C 3.868806 2.476118 1.400907 2.416092 2.782843 9 H 4.143162 2.652115 2.146364 3.392967 3.865013 10 H 5.973809 4.619299 3.400150 3.870247 3.394637 11 H 6.330928 5.360599 3.876119 3.391277 2.148559 12 H 5.095286 4.672762 3.397994 2.144122 1.082883 13 H 2.757618 2.774395 2.163352 1.080978 2.134152 14 O 2.367521 1.221325 2.364182 3.611862 4.762520 15 C 1.519952 2.527479 3.219799 3.473117 4.695059 16 C 2.530093 3.619414 3.946201 3.694682 4.733004 17 C 3.815087 4.782140 4.985313 4.709446 5.531460 18 C 4.317223 5.094594 5.381534 5.399679 6.202888 19 C 3.812949 4.385570 4.872972 5.250439 6.173889 20 C 2.533522 3.083020 3.807819 4.366269 5.471886 21 H 2.733890 2.920547 3.834584 4.700762 5.825760 22 H 4.677748 5.078139 5.576318 6.095906 6.957778 23 H 5.400642 6.143668 6.354978 6.325062 7.005749 24 H 4.678340 5.679371 5.752312 5.253170 5.922560 25 H 2.727652 3.866667 4.080232 3.532964 4.533327 26 O 1.419368 2.406020 3.798287 4.411227 5.797793 27 H 1.927980 2.247843 3.730435 4.607572 5.955191 28 H 1.093152 2.153054 2.851724 2.832206 4.181568 6 7 8 9 10 6 C 0.000000 7 C 1.393681 0.000000 8 C 2.407541 1.386950 0.000000 9 H 3.392153 2.148895 1.082219 0.000000 10 H 2.151789 1.083022 2.143654 2.476264 0.000000 11 H 1.083345 2.150878 3.388985 4.288018 2.479016 12 H 2.149748 3.394677 3.865679 4.947831 4.290196 13 H 3.382665 3.868075 3.403625 4.295727 4.951065 14 O 4.997001 4.193428 2.816539 2.514143 4.852810 15 C 5.506649 5.353380 4.331899 4.648137 6.266111 16 C 5.746498 5.912283 5.129863 5.652548 6.883358 17 C 6.448393 6.651447 5.998838 6.496716 7.545625 18 C 6.890605 6.874925 6.175456 6.491750 7.642400 19 C 6.691169 6.399225 5.528845 5.636692 7.089782 20 C 6.019664 5.629966 4.575573 4.643448 6.383196 21 H 6.197268 5.572550 4.394307 4.213023 6.219378 22 H 7.315347 6.888013 6.031915 5.988071 7.452724 23 H 7.640108 7.662287 7.061691 7.370301 8.370431 24 H 6.921572 7.305602 6.787575 7.380459 8.215976 25 H 5.722218 6.076660 5.380122 6.026071 7.112236 26 O 6.545715 6.157111 4.876390 4.901944 7.019346 27 H 6.520579 5.941996 4.591295 4.423559 6.706354 28 H 5.207199 5.223460 4.223368 4.697488 6.242079 11 12 13 14 15 11 H 0.000000 12 H 2.475816 0.000000 13 H 4.273178 2.450543 0.000000 14 O 6.057241 5.709361 3.950177 0.000000 15 C 6.500550 5.248892 3.152047 3.381073 0.000000 16 C 6.631776 5.012099 3.108733 4.636367 1.393860 17 C 7.228921 5.724972 4.231987 5.737877 2.420896 18 C 7.671465 6.550154 5.144523 5.858278 2.797379 19 C 7.557674 6.733484 5.171335 4.923877 2.419086 20 C 6.990116 6.139960 4.303438 3.587225 1.397968 21 H 7.196982 6.623973 4.796292 3.046987 2.154150 22 H 8.148735 7.575788 6.129626 5.428995 3.399109 23 H 8.338633 7.286701 6.090473 6.884098 3.880824 24 H 7.605280 5.923024 4.675531 6.701630 3.399753 25 H 6.570856 4.637983 2.691267 4.967238 2.149170 26 O 7.620210 6.452106 4.080205 2.582463 2.431013 27 H 7.603452 6.726248 4.486640 1.952942 2.997498 28 H 6.218789 4.640339 2.193238 3.105423 2.133210 16 17 18 19 20 16 C 0.000000 17 C 1.393490 0.000000 18 C 2.410544 1.390103 0.000000 19 C 2.779250 2.408746 1.394305 0.000000 20 C 2.406405 2.782073 2.412045 1.389076 0.000000 21 H 3.391029 3.866295 3.392317 2.143822 1.084239 22 H 3.862684 3.390978 2.151419 1.083437 2.145326 23 H 3.393662 2.149205 1.083451 2.152138 3.393457 24 H 2.149294 1.083413 2.149045 3.392513 3.865456 25 H 1.084400 2.147953 3.390767 3.863616 3.390941 26 O 3.485345 4.659386 5.005925 4.337796 3.049079 27 H 4.221213 5.353058 5.539560 4.674019 3.325648 28 H 2.576327 3.968059 4.775264 4.552158 3.412610 21 22 23 24 25 21 H 0.000000 22 H 2.465308 0.000000 23 H 4.285562 2.478874 0.000000 24 H 4.949677 4.288604 2.478177 0.000000 25 H 4.289819 4.947051 4.286277 2.469865 0.000000 26 O 2.946656 5.058141 6.055565 5.539552 3.707419 27 H 2.902960 5.251680 6.579178 6.297205 4.523188 28 H 3.779639 5.512220 5.837832 4.636652 2.313928 26 27 28 26 O 0.000000 27 H 0.973960 0.000000 28 H 2.046641 2.690747 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717228 1.298172 -0.880281 2 6 0 0.584392 1.453327 -0.070573 3 6 0 1.604701 0.373901 -0.045542 4 6 0 1.695576 -0.602903 -1.044461 5 6 0 2.692909 -1.568977 -0.988590 6 6 0 3.595634 -1.581163 0.070628 7 6 0 3.507466 -0.617377 1.073468 8 6 0 2.524531 0.359129 1.010977 9 1 0 2.452914 1.116104 1.781080 10 1 0 4.205909 -0.628742 1.901107 11 1 0 4.367033 -2.340502 0.115207 12 1 0 2.765668 -2.312205 -1.772780 13 1 0 1.006740 -0.609161 -1.877515 14 8 0 0.737969 2.488962 0.558320 15 6 0 -1.600252 0.203804 -0.303322 16 6 0 -1.988471 -0.879276 -1.090132 17 6 0 -2.814230 -1.873723 -0.569546 18 6 0 -3.258712 -1.790189 0.744929 19 6 0 -2.874139 -0.710396 1.538804 20 6 0 -2.050342 0.279403 1.018048 21 1 0 -1.757790 1.116958 1.641335 22 1 0 -3.217241 -0.642586 2.564240 23 1 0 -3.904104 -2.559862 1.151056 24 1 0 -3.115809 -2.706246 -1.193837 25 1 0 -1.652575 -0.944703 -2.119120 26 8 0 -1.387542 2.548995 -0.907187 27 1 0 -0.908839 3.120379 -0.280320 28 1 0 -0.456332 1.024518 -1.905964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7933208 0.3872279 0.3190682 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.7236489337 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.60D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 0.006369 -0.003621 0.004887 Ang= 1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14178828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 1682 181. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1851 502. Error on total polarization charges = 0.01765 SCF Done: E(RB3LYP) = -691.375257192 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791519 0.000954485 0.000136662 2 6 0.001312814 -0.000906912 0.000292018 3 6 -0.000521904 0.000169341 -0.000737974 4 6 -0.000491922 0.000163164 0.000168285 5 6 0.000095665 -0.000060058 -0.000088444 6 6 -0.000002530 -0.000169704 -0.000033997 7 6 -0.000160155 0.000312144 -0.000192896 8 6 0.000311094 0.000069573 0.000684338 9 1 -0.000047245 -0.000057379 -0.000140978 10 1 0.000058091 0.000042302 0.000001022 11 1 0.000009764 0.000013799 -0.000004937 12 1 -0.000070378 -0.000026956 -0.000047528 13 1 0.000079090 0.000178956 -0.000283670 14 8 -0.000931123 0.000738547 -0.000013234 15 6 -0.001255423 -0.000855702 0.000595105 16 6 -0.000373099 0.000020199 -0.000128618 17 6 0.000432329 0.000434828 -0.000396473 18 6 -0.000586872 0.000239853 0.000327124 19 6 -0.000193873 -0.000596511 -0.000313625 20 6 0.000733676 0.000185339 0.000129882 21 1 -0.000119211 -0.000033238 -0.000221548 22 1 0.000009765 0.000105387 0.000011238 23 1 0.000036314 -0.000006562 0.000101565 24 1 0.000163787 -0.000005544 0.000064695 25 1 -0.000112869 -0.000113352 -0.000069411 26 8 0.000104298 -0.001010650 0.000099149 27 1 0.000151349 -0.000253479 0.000445561 28 1 0.000577048 0.000468130 -0.000383309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312814 RMS 0.000419733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360692 RMS 0.000310580 Search for a local minimum. Step number 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -9.78D-05 DEPred=-1.01D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.1293D+00 3.8872D-01 Trust test= 9.67D-01 RLast= 1.30D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00090 0.00299 0.00789 0.01262 0.01496 Eigenvalues --- 0.01735 0.01989 0.02102 0.02152 0.02155 Eigenvalues --- 0.02165 0.02180 0.02184 0.02192 0.02198 Eigenvalues --- 0.02200 0.02202 0.02207 0.02213 0.02221 Eigenvalues --- 0.02229 0.02323 0.04006 0.06827 0.07163 Eigenvalues --- 0.08886 0.14133 0.15713 0.15905 0.15990 Eigenvalues --- 0.15994 0.15998 0.16000 0.16003 0.16017 Eigenvalues --- 0.16066 0.16133 0.17630 0.20540 0.21936 Eigenvalues --- 0.21970 0.22004 0.22083 0.23004 0.23525 Eigenvalues --- 0.24412 0.25714 0.26512 0.31129 0.31797 Eigenvalues --- 0.33440 0.34933 0.35556 0.35570 0.35574 Eigenvalues --- 0.35583 0.35585 0.35615 0.35633 0.35685 Eigenvalues --- 0.35740 0.36066 0.40750 0.42236 0.42433 Eigenvalues --- 0.42603 0.43799 0.45738 0.45911 0.46156 Eigenvalues --- 0.46800 0.46997 0.47048 0.47290 0.47695 Eigenvalues --- 0.53785 0.67474 0.96435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-1.44104853D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21034 -0.82503 -0.44750 0.15559 -0.09341 Iteration 1 RMS(Cart)= 0.08600378 RMS(Int)= 0.00184929 Iteration 2 RMS(Cart)= 0.00309365 RMS(Int)= 0.00001915 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91160 -0.00025 0.00086 -0.00116 -0.00030 2.91130 R2 2.87229 0.00136 -0.00396 0.00508 0.00112 2.87341 R3 2.68222 -0.00134 0.00793 -0.00532 0.00261 2.68482 R4 2.06576 0.00036 -0.00079 0.00110 0.00031 2.06607 R5 2.80726 -0.00110 0.00182 -0.00317 -0.00134 2.80591 R6 2.30797 0.00090 -0.00128 0.00211 0.00083 2.30880 R7 2.64578 -0.00051 -0.00002 -0.00046 -0.00048 2.64531 R8 2.64733 0.00024 0.00064 0.00042 0.00105 2.64838 R9 2.62604 -0.00011 -0.00063 0.00025 -0.00039 2.62565 R10 2.04275 0.00021 -0.00003 0.00013 0.00010 2.04285 R11 2.63005 0.00009 0.00051 -0.00034 0.00017 2.63022 R12 2.04635 -0.00000 -0.00009 0.00008 -0.00002 2.04634 R13 2.63368 0.00030 -0.00029 0.00079 0.00051 2.63418 R14 2.04723 -0.00001 -0.00008 0.00005 -0.00004 2.04719 R15 2.62096 -0.00025 0.00044 -0.00089 -0.00045 2.62050 R16 2.04662 0.00000 0.00011 -0.00008 0.00004 2.04665 R17 2.04510 -0.00005 -0.00024 -0.00009 -0.00033 2.04476 R18 2.63401 -0.00018 0.00255 -0.00221 0.00034 2.63436 R19 2.64178 -0.00031 0.00189 -0.00157 0.00033 2.64211 R20 2.63331 -0.00035 0.00237 -0.00234 0.00002 2.63334 R21 2.04922 -0.00005 -0.00272 0.00234 -0.00038 2.04884 R22 2.62691 0.00041 -0.00215 0.00227 0.00012 2.62703 R23 2.04735 0.00001 0.00027 -0.00018 0.00008 2.04744 R24 2.63485 -0.00041 0.00165 -0.00175 -0.00010 2.63475 R25 2.04743 -0.00002 -0.00021 0.00007 -0.00013 2.04729 R26 2.62497 0.00034 -0.00190 0.00183 -0.00007 2.62490 R27 2.04740 0.00003 0.00001 0.00005 0.00006 2.04746 R28 2.04891 -0.00008 0.00125 -0.00103 0.00022 2.04913 R29 1.84052 0.00003 0.00087 -0.00016 0.00071 1.84123 A1 1.94315 -0.00010 0.01557 -0.00962 0.00592 1.94907 A2 1.89672 -0.00003 0.00104 -0.00079 0.00018 1.89690 A3 1.89302 0.00007 -0.00682 0.00628 -0.00053 1.89249 A4 1.94694 -0.00026 -0.00189 -0.00188 -0.00387 1.94307 A5 1.89080 0.00061 -0.00322 0.00706 0.00384 1.89465 A6 1.89182 -0.00028 -0.00523 -0.00057 -0.00582 1.88600 A7 2.11287 -0.00071 -0.00061 0.00094 0.00032 2.11319 A8 2.05130 -0.00002 0.00344 -0.00470 -0.00127 2.05003 A9 2.11894 0.00073 -0.00264 0.00362 0.00096 2.11990 A10 2.14064 -0.00095 0.00165 -0.00166 -0.00002 2.14063 A11 2.06160 0.00075 -0.00095 0.00167 0.00071 2.06231 A12 2.08071 0.00021 -0.00056 -0.00006 -0.00062 2.08009 A13 2.09777 0.00009 -0.00002 0.00076 0.00073 2.09850 A14 2.10890 -0.00026 0.00091 -0.00091 -0.00001 2.10889 A15 2.07636 0.00017 -0.00079 0.00012 -0.00068 2.07568 A16 2.09693 -0.00014 0.00049 -0.00073 -0.00024 2.09669 A17 2.09007 0.00001 -0.00035 0.00014 -0.00021 2.08986 A18 2.09618 0.00012 -0.00014 0.00060 0.00045 2.09663 A19 2.09502 0.00004 0.00010 -0.00002 0.00008 2.09510 A20 2.09359 -0.00002 -0.00042 0.00016 -0.00026 2.09333 A21 2.09457 -0.00002 0.00033 -0.00014 0.00018 2.09475 A22 2.09359 -0.00003 -0.00078 0.00058 -0.00020 2.09339 A23 2.09651 0.00002 0.00049 -0.00038 0.00012 2.09663 A24 2.09308 0.00002 0.00029 -0.00021 0.00008 2.09317 A25 2.10219 -0.00017 0.00081 -0.00050 0.00031 2.10250 A26 2.07812 -0.00006 -0.00043 -0.00064 -0.00107 2.07705 A27 2.10285 0.00022 -0.00037 0.00113 0.00076 2.10362 A28 2.10250 0.00050 0.00198 -0.00200 -0.00011 2.10239 A29 2.10238 -0.00042 0.00004 0.00092 0.00087 2.10325 A30 2.07819 -0.00009 -0.00215 0.00109 -0.00111 2.07708 A31 2.10446 0.00003 0.00106 -0.00058 0.00050 2.10496 A32 2.09007 0.00014 -0.00160 0.00138 -0.00022 2.08985 A33 2.08862 -0.00018 0.00052 -0.00080 -0.00028 2.08834 A34 2.09422 0.00019 -0.00111 0.00132 0.00020 2.09443 A35 2.09216 -0.00024 0.00175 -0.00227 -0.00053 2.09163 A36 2.09676 0.00005 -0.00062 0.00097 0.00035 2.09711 A37 2.09063 -0.00026 0.00110 -0.00148 -0.00039 2.09024 A38 2.09697 0.00014 -0.00054 0.00087 0.00034 2.09731 A39 2.09558 0.00012 -0.00056 0.00061 0.00006 2.09563 A40 2.09665 -0.00000 0.00000 0.00004 0.00004 2.09669 A41 2.09441 0.00011 -0.00049 0.00085 0.00036 2.09477 A42 2.09213 -0.00011 0.00049 -0.00090 -0.00040 2.09172 A43 2.10222 0.00013 0.00113 -0.00039 0.00075 2.10297 A44 2.09239 0.00002 0.00243 -0.00097 0.00144 2.09383 A45 2.08857 -0.00015 -0.00353 0.00135 -0.00220 2.08637 A46 1.84697 -0.00098 0.00775 -0.01050 -0.00274 1.84423 D1 1.16055 0.00032 -0.00168 -0.00128 -0.00299 1.15756 D2 -1.96857 0.00059 -0.01316 0.01030 -0.00291 -1.97148 D3 -2.97153 -0.00010 0.00665 -0.01054 -0.00384 -2.97537 D4 0.18253 0.00017 -0.00483 0.00104 -0.00376 0.17878 D5 -0.91825 -0.00041 -0.00282 -0.00816 -0.01097 -0.92922 D6 2.23581 -0.00014 -0.01430 0.00342 -0.01088 2.22493 D7 -2.12971 -0.00039 -0.09133 -0.00581 -0.09714 -2.22686 D8 1.02820 -0.00022 -0.07472 -0.00599 -0.08068 0.94752 D9 2.03133 -0.00009 -0.10208 0.00329 -0.09881 1.93252 D10 -1.09394 0.00008 -0.08546 0.00311 -0.08235 -1.17629 D11 -0.04958 0.00002 -0.09237 0.00062 -0.09177 -0.14135 D12 3.10833 0.00019 -0.07576 0.00044 -0.07531 3.03302 D13 -0.15977 0.00012 -0.00046 0.00188 0.00143 -0.15834 D14 1.98905 -0.00021 0.01854 -0.01205 0.00646 1.99552 D15 -2.21382 0.00021 0.01003 -0.00485 0.00519 -2.20862 D16 0.38415 -0.00011 -0.07522 0.00444 -0.07077 0.31338 D17 -2.78050 -0.00012 -0.06891 0.00200 -0.06689 -2.84739 D18 -2.77040 -0.00040 -0.06320 -0.00766 -0.07088 -2.84128 D19 0.34813 -0.00040 -0.05689 -0.01009 -0.06699 0.28114 D20 3.11176 0.00004 0.00539 0.00045 0.00584 3.11761 D21 -0.01073 0.00008 0.00086 0.00271 0.00357 -0.00716 D22 -0.00653 0.00004 -0.00098 0.00288 0.00190 -0.00463 D23 -3.12902 0.00007 -0.00551 0.00515 -0.00037 -3.12939 D24 -3.12822 0.00002 -0.00352 0.00086 -0.00266 -3.13088 D25 0.02079 0.00002 -0.00542 0.00237 -0.00304 0.01775 D26 -0.00887 -0.00000 0.00261 -0.00151 0.00110 -0.00778 D27 3.14014 0.00000 0.00071 0.00000 0.00071 3.14085 D28 0.01516 -0.00003 -0.00114 -0.00186 -0.00299 0.01216 D29 -3.12573 -0.00004 -0.00213 -0.00125 -0.00338 -3.12911 D30 3.13800 -0.00007 0.00334 -0.00409 -0.00076 3.13724 D31 -0.00289 -0.00008 0.00235 -0.00348 -0.00114 -0.00403 D32 -0.00841 -0.00001 0.00165 -0.00058 0.00107 -0.00734 D33 3.13308 0.00002 0.00025 0.00116 0.00141 3.13449 D34 3.13247 -0.00001 0.00265 -0.00119 0.00146 3.13393 D35 -0.00922 0.00003 0.00124 0.00056 0.00179 -0.00743 D36 -0.00697 0.00005 -0.00002 0.00196 0.00193 -0.00504 D37 3.13588 0.00004 -0.00033 0.00155 0.00122 3.13710 D38 3.13472 0.00001 0.00139 0.00021 0.00160 3.13632 D39 -0.00561 0.00001 0.00108 -0.00020 0.00088 -0.00473 D40 0.01563 -0.00004 -0.00212 -0.00090 -0.00302 0.01261 D41 -3.13349 -0.00005 -0.00019 -0.00244 -0.00263 -3.13613 D42 -3.12722 -0.00004 -0.00181 -0.00049 -0.00230 -3.12952 D43 0.00684 -0.00004 0.00012 -0.00204 -0.00192 0.00492 D44 -3.12485 0.00009 0.01213 0.00005 0.01218 -3.11267 D45 0.00715 0.00007 0.01095 0.00181 0.01276 0.01992 D46 0.00064 -0.00008 -0.00424 0.00022 -0.00401 -0.00337 D47 3.13265 -0.00010 -0.00542 0.00198 -0.00343 3.12921 D48 3.12424 -0.00008 -0.01085 -0.00085 -0.01167 3.11256 D49 -0.01433 0.00002 -0.01505 0.00543 -0.00960 -0.02393 D50 -0.00126 0.00008 0.00554 -0.00100 0.00454 0.00328 D51 -3.13982 0.00018 0.00133 0.00529 0.00661 -3.13321 D52 0.00070 -0.00001 0.00077 -0.00053 0.00024 0.00093 D53 3.13257 0.00008 0.00186 0.00215 0.00401 3.13658 D54 -3.13132 0.00000 0.00195 -0.00230 -0.00034 -3.13166 D55 0.00055 0.00009 0.00305 0.00038 0.00343 0.00399 D56 -0.00143 0.00011 0.00146 0.00160 0.00306 0.00163 D57 3.13724 0.00007 0.00147 0.00195 0.00342 3.14066 D58 -3.13327 0.00002 0.00035 -0.00107 -0.00072 -3.13399 D59 0.00540 -0.00002 0.00036 -0.00072 -0.00036 0.00504 D60 0.00082 -0.00012 -0.00016 -0.00237 -0.00253 -0.00172 D61 -3.13991 -0.00009 -0.00029 -0.00169 -0.00198 3.14130 D62 -3.13785 -0.00008 -0.00017 -0.00273 -0.00290 -3.14075 D63 0.00461 -0.00005 -0.00030 -0.00205 -0.00234 0.00227 D64 0.00053 0.00002 -0.00337 0.00207 -0.00130 -0.00076 D65 3.13910 -0.00009 0.00085 -0.00420 -0.00335 3.13575 D66 3.14126 -0.00001 -0.00325 0.00140 -0.00185 3.13941 D67 -0.00336 -0.00011 0.00098 -0.00488 -0.00390 -0.00726 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.369682 0.001800 NO RMS Displacement 0.086337 0.001200 NO Predicted change in Energy=-7.440545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383587 0.758244 -0.694299 2 6 0 0.639277 1.379300 0.692184 3 6 0 1.142064 0.555103 1.820283 4 6 0 1.751195 -0.691153 1.632280 5 6 0 2.229354 -1.407764 2.722400 6 6 0 2.091973 -0.896160 4.009507 7 6 0 1.481660 0.341412 4.207061 8 6 0 1.016762 1.065362 3.119527 9 1 0 0.546079 2.029263 3.261540 10 1 0 1.370276 0.738950 5.208329 11 1 0 2.460015 -1.460556 4.857796 12 1 0 2.709601 -2.365745 2.566672 13 1 0 1.871852 -1.104925 0.640887 14 8 0 0.399814 2.569511 0.829178 15 6 0 -0.759612 -0.243696 -0.658649 16 6 0 -0.585481 -1.532645 -1.160288 17 6 0 -1.641001 -2.442438 -1.160564 18 6 0 -2.881960 -2.067551 -0.658532 19 6 0 -3.065522 -0.779356 -0.157738 20 6 0 -2.011849 0.125741 -0.158430 21 1 0 -2.166755 1.126854 0.228356 22 1 0 -4.031008 -0.482624 0.234298 23 1 0 -3.704665 -2.772441 -0.658236 24 1 0 -1.493196 -3.439571 -1.557754 25 1 0 0.377389 -1.828024 -1.561684 26 8 0 0.125563 1.803931 -1.620843 27 1 0 0.038706 2.613779 -1.086115 28 1 0 1.291383 0.239106 -1.013270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540591 0.000000 3 C 2.634326 1.484824 0.000000 4 C 3.063343 2.531189 1.399835 0.000000 5 C 4.446603 3.797084 2.418442 1.389435 0.000000 6 C 5.270808 4.276993 2.793061 2.410262 1.391853 7 C 5.040123 3.760476 2.420269 2.787174 2.413065 8 C 3.878208 2.476499 1.401464 2.415914 2.782884 9 H 4.158191 2.651930 2.146059 3.392264 3.864872 10 H 5.984558 4.619521 3.400696 3.870196 3.395031 11 H 6.329327 5.360242 3.876385 3.390923 2.148466 12 H 5.079723 4.671757 3.397885 2.143803 1.082874 13 H 2.732957 2.773670 2.163159 1.081030 2.133592 14 O 2.366840 1.221766 2.364543 3.619825 4.769719 15 C 1.520545 2.532934 3.224834 3.428225 4.660522 16 C 2.530694 3.662118 4.028263 3.737191 4.797308 17 C 3.815852 4.820583 5.061240 4.730113 5.579212 18 C 4.318587 5.109239 5.405146 5.348684 6.163729 19 C 3.814245 4.371235 4.837058 5.139329 6.060182 20 C 2.534823 3.053428 3.747909 4.246700 5.351506 21 H 2.737044 2.855290 3.716102 4.541639 5.654230 22 H 4.678749 5.048562 5.509346 5.952454 6.799902 23 H 5.401929 6.158767 6.380155 6.272530 6.964454 24 H 4.678624 5.729849 5.857742 5.315655 6.025391 25 H 2.727852 3.928795 4.207341 3.658035 4.686125 26 O 1.420747 2.407136 3.799236 4.410321 5.796954 27 H 1.927557 2.246547 3.728632 4.609216 5.956219 28 H 1.093316 2.152640 2.855026 2.841786 4.188938 6 7 8 9 10 6 C 0.000000 7 C 1.393949 0.000000 8 C 2.407428 1.386710 0.000000 9 H 3.392246 2.148991 1.082041 0.000000 10 H 2.152116 1.083042 2.143504 2.476730 0.000000 11 H 1.083325 2.151214 3.388926 4.288358 2.479563 12 H 2.150097 3.395205 3.865728 4.947703 4.290836 13 H 3.382252 3.868040 3.403672 4.295187 4.951058 14 O 4.998876 4.188664 2.808698 2.495926 4.844555 15 C 5.508985 5.388951 4.375357 4.715830 6.318500 16 C 5.856676 6.049264 5.256771 5.789662 7.038779 17 C 6.561684 6.805309 6.139018 6.658411 7.729930 18 C 6.921181 6.965507 6.268087 6.625881 7.770329 19 C 6.631691 6.401911 5.550540 5.711696 7.125744 20 C 5.937788 5.595412 4.560742 4.675745 6.373138 21 H 6.043711 5.455084 4.300864 4.168215 6.120554 22 H 7.205144 6.844808 6.016709 6.035188 7.443594 23 H 7.675237 7.763064 7.161850 7.515971 8.514780 24 H 7.093431 7.508574 6.962131 7.569173 8.452182 25 H 5.903078 6.261333 5.540236 6.178237 7.308095 26 O 6.546609 6.159742 4.879634 4.905637 7.022897 27 H 6.519274 5.938307 4.587114 4.416016 6.701350 28 H 5.211340 5.224800 4.223521 4.694054 6.242144 11 12 13 14 15 11 H 0.000000 12 H 2.476067 0.000000 13 H 4.272555 2.449518 0.000000 14 O 6.059342 5.719332 3.962806 0.000000 15 C 6.502147 5.190494 3.058613 3.387039 0.000000 16 C 6.745190 5.043992 3.076632 4.664382 1.394042 17 C 7.348679 5.729390 4.168250 5.765729 2.421411 18 C 7.702923 6.461921 5.021342 5.872450 2.798359 19 C 7.493409 6.579596 5.012132 4.919092 2.419725 20 C 6.904812 5.993811 4.151696 3.572604 1.398142 21 H 7.037997 6.437765 4.632642 3.004916 2.155282 22 H 8.029101 7.377121 5.949481 5.413094 3.399481 23 H 8.375615 7.190844 5.963713 6.898956 3.881738 24 H 7.791255 5.985607 4.648456 6.737209 3.400022 25 H 6.758853 4.771969 2.758190 5.005500 2.149031 26 O 7.620978 6.449708 4.077548 2.581459 2.429429 27 H 7.602173 6.728462 4.491295 1.949540 2.997533 28 H 6.222859 4.648934 2.208982 3.101660 2.136687 16 17 18 19 20 16 C 0.000000 17 C 1.393501 0.000000 18 C 2.410747 1.390164 0.000000 19 C 2.779056 2.408477 1.394251 0.000000 20 C 2.405928 2.781609 2.411996 1.389039 0.000000 21 H 3.391415 3.865923 3.391506 2.142542 1.084355 22 H 3.862521 3.390965 2.151615 1.083469 2.145074 23 H 3.393886 2.149406 1.083380 2.152066 3.393359 24 H 2.149021 1.083457 2.149349 3.392491 3.865043 25 H 1.084198 2.147626 3.390636 3.863211 3.390395 26 O 3.442446 4.622148 4.995959 4.358563 3.086018 27 H 4.193798 5.328442 5.534255 4.691640 3.354954 28 H 2.585215 3.976336 4.781559 4.555417 3.413934 21 22 23 24 25 21 H 0.000000 22 H 2.462903 0.000000 23 H 4.284356 2.479188 0.000000 24 H 4.949354 4.288994 2.478869 0.000000 25 H 4.290479 4.946676 4.286176 2.469046 0.000000 26 O 3.022035 5.093816 6.044869 5.488048 3.641155 27 H 2.966959 5.281456 6.573224 6.261966 4.480010 28 H 3.780007 5.514088 5.844310 4.645752 2.325762 26 27 28 26 O 0.000000 27 H 0.974337 0.000000 28 H 2.043761 2.685811 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706062 1.301166 -0.866849 2 6 0 0.606455 1.445136 -0.073127 3 6 0 1.616399 0.356792 -0.058140 4 6 0 1.634980 -0.669390 -1.010056 5 6 0 2.620805 -1.647486 -0.965276 6 6 0 3.587296 -1.620050 0.035922 7 6 0 3.573468 -0.605337 0.991568 8 6 0 2.599422 0.380354 0.940465 9 1 0 2.582802 1.175238 1.674425 10 1 0 4.322350 -0.584963 1.773706 11 1 0 4.350586 -2.387968 0.071764 12 1 0 2.634421 -2.431061 -1.712566 13 1 0 0.896384 -0.707119 -1.798521 14 8 0 0.776103 2.481138 0.551878 15 6 0 -1.597225 0.214609 -0.286091 16 6 0 -2.098854 -0.798709 -1.101509 17 6 0 -2.943573 -1.776465 -0.579696 18 6 0 -3.294196 -1.746489 0.765191 19 6 0 -2.799374 -0.734738 1.587047 20 6 0 -1.957430 0.238734 1.064639 21 1 0 -1.582517 1.024330 1.711251 22 1 0 -3.070146 -0.707176 2.635773 23 1 0 -3.951430 -2.504804 1.173499 24 1 0 -3.330049 -2.555704 -1.225685 25 1 0 -1.836483 -0.822174 -2.153221 26 8 0 -1.367964 2.558195 -0.883729 27 1 0 -0.874685 3.123659 -0.262232 28 1 0 -0.459016 1.034321 -1.897918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8002939 0.3845794 0.3171742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.4227464427 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.58D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999939 -0.001067 -0.008388 0.007093 Ang= -1.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 714. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1982 359. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 714. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2128 889. Error on total polarization charges = 0.01767 SCF Done: E(RB3LYP) = -691.375338004 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760599 0.000737306 -0.000293666 2 6 0.000627836 -0.000763874 0.000260872 3 6 -0.000396166 0.000369241 -0.000324896 4 6 -0.000106929 0.000040743 -0.000062307 5 6 0.000053743 -0.000063702 0.000040828 6 6 -0.000006428 -0.000117869 -0.000085189 7 6 -0.000105222 0.000179067 -0.000227846 8 6 0.000219126 -0.000079496 0.000358990 9 1 -0.000043729 0.000014104 -0.000078625 10 1 0.000059790 0.000011728 -0.000010363 11 1 0.000000326 0.000020857 0.000030034 12 1 -0.000034334 -0.000012972 0.000006411 13 1 -0.000082538 0.000143461 -0.000236673 14 8 -0.000502693 0.000583080 -0.000157890 15 6 -0.001386428 -0.000305026 0.000093791 16 6 -0.000216667 0.000067725 0.000086787 17 6 0.000499659 0.000381443 -0.000165461 18 6 -0.000484989 0.000305204 0.000309073 19 6 -0.000234959 -0.000646678 -0.000271983 20 6 0.000665659 0.000270984 0.000017602 21 1 0.000015074 -0.000057204 -0.000062083 22 1 0.000022132 0.000067812 -0.000001469 23 1 0.000005372 -0.000033827 0.000033700 24 1 0.000102023 0.000038600 -0.000003322 25 1 0.000181549 -0.000081220 -0.000055693 26 8 -0.000060662 -0.000694537 0.000616556 27 1 0.000040958 -0.000313827 0.000203520 28 1 0.000407897 -0.000061121 -0.000020701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386428 RMS 0.000326147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273030 RMS 0.000249466 Search for a local minimum. Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -8.08D-05 DEPred=-7.44D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.1293D+00 7.7619D-01 Trust test= 1.09D+00 RLast= 2.59D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 0 ITU= 0 Eigenvalues --- 0.00081 0.00224 0.00745 0.01255 0.01450 Eigenvalues --- 0.01738 0.01999 0.02105 0.02151 0.02164 Eigenvalues --- 0.02171 0.02180 0.02185 0.02191 0.02199 Eigenvalues --- 0.02201 0.02202 0.02206 0.02214 0.02222 Eigenvalues --- 0.02231 0.02310 0.04046 0.06915 0.07170 Eigenvalues --- 0.08819 0.14023 0.15701 0.15883 0.15990 Eigenvalues --- 0.15992 0.15996 0.16000 0.16005 0.16016 Eigenvalues --- 0.16057 0.16137 0.17697 0.21192 0.21911 Eigenvalues --- 0.21981 0.22001 0.22091 0.23011 0.23574 Eigenvalues --- 0.24706 0.25980 0.26453 0.30999 0.31616 Eigenvalues --- 0.33274 0.34933 0.35541 0.35569 0.35573 Eigenvalues --- 0.35583 0.35584 0.35615 0.35633 0.35643 Eigenvalues --- 0.35747 0.36133 0.40728 0.42244 0.42434 Eigenvalues --- 0.42594 0.44061 0.45763 0.45854 0.46167 Eigenvalues --- 0.46745 0.46950 0.47006 0.47355 0.47685 Eigenvalues --- 0.53430 0.68169 0.96343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 RFO step: Lambda=-8.43921591D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41534 -0.04683 -0.48312 -0.06812 0.34956 RFO-DIIS coefs: -0.16683 Iteration 1 RMS(Cart)= 0.03733426 RMS(Int)= 0.00032795 Iteration 2 RMS(Cart)= 0.00060830 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91130 -0.00037 0.00267 -0.00297 -0.00030 2.91100 R2 2.87341 0.00062 0.00064 0.00097 0.00161 2.87502 R3 2.68482 -0.00127 0.00252 -0.00239 0.00013 2.68495 R4 2.06607 0.00037 -0.00082 0.00080 -0.00002 2.06605 R5 2.80591 -0.00087 -0.00019 -0.00155 -0.00174 2.80417 R6 2.30880 0.00065 -0.00023 0.00092 0.00070 2.30950 R7 2.64531 -0.00021 -0.00008 -0.00000 -0.00008 2.64522 R8 2.64838 -0.00002 0.00080 -0.00017 0.00063 2.64901 R9 2.62565 -0.00000 -0.00031 0.00022 -0.00009 2.62556 R10 2.04285 0.00015 0.00010 -0.00003 0.00007 2.04292 R11 2.63022 -0.00000 0.00014 -0.00019 -0.00005 2.63017 R12 2.04634 -0.00000 -0.00007 0.00002 -0.00005 2.04629 R13 2.63418 0.00018 0.00022 0.00017 0.00039 2.63457 R14 2.04719 0.00001 -0.00005 0.00006 0.00001 2.04719 R15 2.62050 -0.00021 -0.00014 -0.00050 -0.00064 2.61986 R16 2.04665 -0.00001 0.00005 -0.00005 0.00000 2.04665 R17 2.04476 0.00002 -0.00021 0.00014 -0.00007 2.04469 R18 2.63436 -0.00034 0.00171 -0.00129 0.00042 2.63477 R19 2.64211 -0.00040 0.00042 -0.00128 -0.00086 2.64124 R20 2.63334 -0.00041 0.00078 -0.00136 -0.00057 2.63276 R21 2.04884 0.00020 -0.00156 0.00145 -0.00011 2.04873 R22 2.62703 0.00040 -0.00069 0.00135 0.00066 2.62769 R23 2.04744 -0.00002 0.00014 -0.00009 0.00005 2.04748 R24 2.63475 -0.00036 0.00028 -0.00084 -0.00055 2.63420 R25 2.04729 0.00002 -0.00015 0.00011 -0.00004 2.04725 R26 2.62490 0.00041 -0.00039 0.00118 0.00078 2.62569 R27 2.04746 -0.00000 0.00005 -0.00004 0.00002 2.04747 R28 2.04913 -0.00008 0.00034 -0.00035 -0.00001 2.04912 R29 1.84123 -0.00015 0.00006 -0.00001 0.00005 1.84128 A1 1.94907 0.00027 0.00469 -0.00250 0.00214 1.95121 A2 1.89690 -0.00020 0.00252 -0.00394 -0.00149 1.89541 A3 1.89249 -0.00009 0.00006 0.00151 0.00161 1.89410 A4 1.94307 -0.00035 -0.00071 -0.00239 -0.00324 1.93983 A5 1.89465 0.00021 -0.00076 0.00293 0.00215 1.89679 A6 1.88600 0.00017 -0.00594 0.00477 -0.00116 1.88484 A7 2.11319 -0.00073 0.00028 0.00040 0.00066 2.11385 A8 2.05003 -0.00001 0.00136 -0.00338 -0.00204 2.04799 A9 2.11990 0.00074 -0.00154 0.00296 0.00140 2.12130 A10 2.14063 -0.00094 0.00025 -0.00124 -0.00099 2.13964 A11 2.06231 0.00073 0.00032 0.00096 0.00127 2.06358 A12 2.08009 0.00021 -0.00052 0.00025 -0.00027 2.07982 A13 2.09850 0.00001 0.00037 0.00008 0.00045 2.09895 A14 2.10889 -0.00026 0.00032 -0.00095 -0.00064 2.10825 A15 2.07568 0.00024 -0.00063 0.00087 0.00023 2.07590 A16 2.09669 -0.00014 -0.00003 -0.00035 -0.00037 2.09632 A17 2.08986 0.00007 -0.00010 0.00018 0.00008 2.08994 A18 2.09663 0.00007 0.00013 0.00016 0.00029 2.09693 A19 2.09510 0.00004 0.00017 0.00000 0.00017 2.09527 A20 2.09333 0.00001 -0.00029 0.00036 0.00007 2.09340 A21 2.09475 -0.00005 0.00013 -0.00037 -0.00024 2.09451 A22 2.09339 0.00005 -0.00035 0.00042 0.00007 2.09346 A23 2.09663 -0.00004 0.00011 -0.00030 -0.00019 2.09644 A24 2.09317 -0.00001 0.00024 -0.00012 0.00012 2.09329 A25 2.10250 -0.00017 0.00040 -0.00041 -0.00000 2.10249 A26 2.07705 0.00000 -0.00077 -0.00001 -0.00078 2.07627 A27 2.10362 0.00017 0.00038 0.00041 0.00079 2.10441 A28 2.10239 -0.00031 0.00038 -0.00175 -0.00139 2.10100 A29 2.10325 0.00012 0.00102 0.00013 0.00114 2.10439 A30 2.07708 0.00019 -0.00157 0.00166 0.00008 2.07716 A31 2.10496 -0.00006 0.00074 -0.00080 -0.00006 2.10490 A32 2.08985 0.00005 -0.00021 0.00021 0.00001 2.08986 A33 2.08834 0.00001 -0.00055 0.00060 0.00005 2.08840 A34 2.09443 0.00014 -0.00026 0.00057 0.00030 2.09472 A35 2.09163 -0.00018 0.00050 -0.00109 -0.00059 2.09104 A36 2.09711 0.00004 -0.00022 0.00052 0.00030 2.09742 A37 2.09024 -0.00018 0.00006 -0.00056 -0.00051 2.08973 A38 2.09731 0.00008 -0.00012 0.00021 0.00009 2.09740 A39 2.09563 0.00010 0.00007 0.00035 0.00042 2.09605 A40 2.09669 -0.00004 0.00023 0.00010 0.00032 2.09701 A41 2.09477 0.00009 0.00002 0.00048 0.00050 2.09527 A42 2.09172 -0.00005 -0.00025 -0.00058 -0.00082 2.09090 A43 2.10297 -0.00006 0.00083 -0.00096 -0.00013 2.10284 A44 2.09383 0.00002 0.00201 -0.00109 0.00092 2.09475 A45 2.08637 0.00004 -0.00283 0.00204 -0.00079 2.08558 A46 1.84423 -0.00063 0.00365 -0.00451 -0.00086 1.84336 D1 1.15756 0.00031 0.01796 0.00410 0.02204 1.17959 D2 -1.97148 0.00033 0.01397 0.00587 0.01980 -1.95167 D3 -2.97537 -0.00009 0.02158 -0.00333 0.01833 -2.95704 D4 0.17878 -0.00007 0.01760 -0.00155 0.01609 0.19487 D5 -0.92922 -0.00005 0.01601 0.00102 0.01701 -0.91220 D6 2.22493 -0.00003 0.01202 0.00279 0.01478 2.23971 D7 -2.22686 -0.00018 -0.02324 -0.00442 -0.02764 -2.25450 D8 0.94752 -0.00015 -0.01627 -0.00566 -0.02189 0.92563 D9 1.93252 0.00013 -0.02902 0.00410 -0.02494 1.90758 D10 -1.17629 0.00017 -0.02206 0.00286 -0.01919 -1.19548 D11 -0.14135 0.00000 -0.02072 -0.00218 -0.02293 -0.16428 D12 3.03302 0.00004 -0.01375 -0.00342 -0.01718 3.01584 D13 -0.15834 -0.00005 -0.01435 -0.00395 -0.01829 -0.17663 D14 1.99552 -0.00008 -0.00732 -0.01141 -0.01875 1.97677 D15 -2.20862 0.00008 -0.01253 -0.00623 -0.01876 -2.22738 D16 0.31338 -0.00015 -0.05436 0.00383 -0.05052 0.26286 D17 -2.84739 -0.00018 -0.05193 0.00169 -0.05022 -2.89761 D18 -2.84128 -0.00018 -0.05014 0.00194 -0.04822 -2.88949 D19 0.28114 -0.00020 -0.04772 -0.00020 -0.04792 0.23322 D20 3.11761 0.00001 0.00391 -0.00160 0.00231 3.11992 D21 -0.00716 -0.00001 0.00131 -0.00151 -0.00021 -0.00736 D22 -0.00463 0.00003 0.00145 0.00055 0.00200 -0.00263 D23 -3.12939 0.00000 -0.00115 0.00064 -0.00052 -3.12991 D24 -3.13088 0.00004 -0.00149 0.00193 0.00045 -3.13043 D25 0.01775 0.00002 -0.00242 0.00156 -0.00085 0.01690 D26 -0.00778 0.00000 0.00087 -0.00015 0.00072 -0.00705 D27 3.14085 -0.00001 -0.00006 -0.00052 -0.00058 3.14028 D28 0.01216 -0.00003 -0.00240 -0.00040 -0.00280 0.00936 D29 -3.12911 -0.00003 -0.00299 0.00020 -0.00279 -3.13190 D30 3.13724 -0.00001 0.00018 -0.00051 -0.00034 3.13691 D31 -0.00403 -0.00001 -0.00041 0.00009 -0.00033 -0.00436 D32 -0.00734 0.00000 0.00103 -0.00016 0.00087 -0.00647 D33 3.13449 0.00002 0.00074 0.00071 0.00145 3.13594 D34 3.13393 0.00000 0.00162 -0.00076 0.00086 3.13479 D35 -0.00743 0.00002 0.00134 0.00011 0.00144 -0.00599 D36 -0.00504 0.00003 0.00129 0.00055 0.00185 -0.00319 D37 3.13710 0.00003 0.00094 0.00084 0.00178 3.13888 D38 3.13632 0.00001 0.00158 -0.00031 0.00127 3.13759 D39 -0.00473 0.00002 0.00123 -0.00003 0.00120 -0.00353 D40 0.01261 -0.00003 -0.00224 -0.00040 -0.00264 0.00997 D41 -3.13613 -0.00002 -0.00130 -0.00002 -0.00133 -3.13745 D42 -3.12952 -0.00004 -0.00190 -0.00068 -0.00258 -3.13210 D43 0.00492 -0.00002 -0.00096 -0.00031 -0.00126 0.00366 D44 -3.11267 0.00004 0.00325 0.00184 0.00509 -3.10758 D45 0.01992 0.00004 0.00166 0.00342 0.00509 0.02500 D46 -0.00337 0.00001 -0.00358 0.00303 -0.00055 -0.00392 D47 3.12921 0.00000 -0.00517 0.00462 -0.00055 3.12866 D48 3.11256 -0.00006 -0.00288 -0.00207 -0.00493 3.10763 D49 -0.02393 -0.00001 -0.00288 -0.00083 -0.00371 -0.02764 D50 0.00328 -0.00001 0.00399 -0.00322 0.00077 0.00405 D51 -3.13321 0.00003 0.00399 -0.00199 0.00199 -3.13123 D52 0.00093 -0.00002 0.00078 -0.00129 -0.00052 0.00042 D53 3.13658 0.00001 0.00182 -0.00084 0.00098 3.13756 D54 -3.13166 -0.00002 0.00236 -0.00288 -0.00051 -3.13217 D55 0.00399 0.00001 0.00340 -0.00242 0.00098 0.00497 D56 0.00163 0.00004 0.00167 -0.00030 0.00136 0.00300 D57 3.14066 0.00003 0.00211 -0.00074 0.00137 -3.14115 D58 -3.13399 0.00001 0.00062 -0.00075 -0.00013 -3.13412 D59 0.00504 -0.00000 0.00107 -0.00119 -0.00013 0.00491 D60 -0.00172 -0.00004 -0.00125 0.00010 -0.00115 -0.00287 D61 3.14130 -0.00003 -0.00170 0.00068 -0.00102 3.14027 D62 -3.14075 -0.00003 -0.00170 0.00055 -0.00116 3.14128 D63 0.00227 -0.00002 -0.00215 0.00112 -0.00103 0.00124 D64 -0.00076 0.00003 -0.00160 0.00168 0.00008 -0.00068 D65 3.13575 -0.00001 -0.00157 0.00045 -0.00113 3.13463 D66 3.13941 0.00001 -0.00116 0.00111 -0.00005 3.13937 D67 -0.00726 -0.00003 -0.00113 -0.00012 -0.00126 -0.00851 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.161125 0.001800 NO RMS Displacement 0.037431 0.001200 NO Predicted change in Energy=-3.789330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383289 0.748890 -0.680129 2 6 0 0.622679 1.372988 0.707720 3 6 0 1.136786 0.558382 1.836473 4 6 0 1.716789 -0.702406 1.653652 5 6 0 2.205803 -1.412765 2.742990 6 6 0 2.111135 -0.878251 4.024597 7 6 0 1.532037 0.375230 4.217208 8 6 0 1.053730 1.090975 3.130490 9 1 0 0.605894 2.066322 3.267880 10 1 0 1.455539 0.791099 5.214295 11 1 0 2.488576 -1.436767 4.872652 12 1 0 2.660992 -2.383451 2.590886 13 1 0 1.804107 -1.133504 0.666113 14 8 0 0.361930 2.559384 0.842215 15 6 0 -0.761551 -0.252883 -0.659183 16 6 0 -0.589285 -1.531629 -1.187483 17 6 0 -1.646215 -2.439102 -1.207360 18 6 0 -2.887137 -2.072960 -0.697877 19 6 0 -3.068689 -0.794979 -0.171647 20 6 0 -2.013234 0.108485 -0.152991 21 1 0 -2.168041 1.102009 0.252910 22 1 0 -4.033770 -0.503843 0.225570 23 1 0 -3.710616 -2.776775 -0.711710 24 1 0 -1.499062 -3.428222 -1.624398 25 1 0 0.373300 -1.820286 -1.594257 26 8 0 0.133050 1.793775 -1.609813 27 1 0 0.022186 2.600272 -1.074412 28 1 0 1.295280 0.231917 -0.990498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540432 0.000000 3 C 2.633883 1.483904 0.000000 4 C 3.054672 2.529649 1.399791 0.000000 5 C 4.439826 3.795922 2.418675 1.389389 0.000000 6 C 5.269487 4.276126 2.793055 2.409940 1.391827 7 C 5.044121 3.760180 2.420262 2.786979 2.413339 8 C 3.884242 2.476924 1.401797 2.415971 2.783189 9 H 4.167968 2.652435 2.145846 3.392002 3.865134 10 H 5.991305 4.619683 3.400800 3.870011 3.395181 11 H 6.327931 5.359380 3.876382 3.390708 2.148487 12 H 5.069421 4.670317 3.398047 2.143790 1.082850 13 H 2.715603 2.771283 2.162762 1.081066 2.133721 14 O 2.365560 1.222135 2.364943 3.623996 4.773968 15 C 1.521397 2.535344 3.238848 3.419568 4.661040 16 C 2.530628 3.673888 4.061008 3.752018 4.824445 17 C 3.815776 4.831918 5.098522 4.744607 5.612190 18 C 4.319588 5.115571 5.434966 5.348294 6.181704 19 C 3.815526 4.370305 4.852850 5.122606 6.057808 20 C 2.536005 3.047594 3.752733 4.223101 5.338650 21 H 2.739442 2.840493 3.704739 4.506651 5.626287 22 H 4.679748 5.043558 5.518875 5.928556 6.789390 23 H 5.402905 6.165449 6.412006 6.273331 6.985663 24 H 4.677944 5.743882 5.900707 5.340167 6.071423 25 H 2.726975 3.944400 4.243923 3.688297 4.726083 26 O 1.420815 2.405776 3.796125 4.403335 5.790086 27 H 1.927036 2.245621 3.726245 4.606701 5.953588 28 H 1.093306 2.153691 2.850170 2.835871 4.180068 6 7 8 9 10 6 C 0.000000 7 C 1.394155 0.000000 8 C 2.407360 1.386371 0.000000 9 H 3.392474 2.149129 1.082005 0.000000 10 H 2.152188 1.083042 2.143273 2.477221 0.000000 11 H 1.083328 2.151257 3.388715 4.288522 2.479369 12 H 2.150232 3.395554 3.866019 4.947952 4.291056 13 H 3.382135 3.867890 3.403605 4.294624 4.950914 14 O 5.000460 4.186914 2.805533 2.487263 4.841270 15 C 5.530028 5.425335 4.411669 4.761348 6.364207 16 C 5.906349 6.111204 5.312481 5.850126 7.110495 17 C 6.627768 6.888228 6.210321 6.737849 7.828967 18 C 6.979385 7.048461 6.340136 6.712835 7.874989 19 C 6.666782 6.465147 5.608500 5.789642 7.210594 20 C 5.952841 5.633715 4.599219 4.732370 6.426983 21 H 6.038080 5.471238 4.319769 4.208879 6.151613 22 H 7.234131 6.905371 6.071628 6.114563 7.529726 23 H 7.741433 7.855876 7.240234 7.610847 8.633448 24 H 7.172658 7.601195 7.039095 7.652140 8.561545 25 H 5.956427 6.319501 5.591213 6.228981 7.372039 26 O 6.542104 6.158214 4.879760 4.908131 7.023018 27 H 6.516419 5.935630 4.585113 4.413764 6.698914 28 H 5.200892 5.215055 4.216501 4.687652 6.232000 11 12 13 14 15 11 H 0.000000 12 H 2.476368 0.000000 13 H 4.272638 2.449769 0.000000 14 O 6.061045 5.724958 3.968413 0.000000 15 C 6.524271 5.178423 3.019023 3.380126 0.000000 16 C 6.797608 5.056281 3.053301 4.664855 1.394263 17 C 7.420763 5.742978 4.137536 5.763528 2.421297 18 C 7.767485 6.457097 4.975019 5.864037 2.798624 19 C 7.532599 6.556224 4.955863 4.903959 2.419596 20 C 6.921791 5.965484 4.097019 3.555102 1.397686 21 H 7.033597 6.397978 4.576704 2.978587 2.155426 22 H 8.062674 7.344895 5.888239 5.393125 3.398998 23 H 8.450486 7.187436 5.917001 6.890204 3.881981 24 H 7.879011 6.013835 4.628509 6.737870 3.399756 25 H 6.814866 4.802719 2.761911 5.011789 2.149187 26 O 7.616250 6.440930 4.067092 2.578950 2.427513 27 H 7.599233 6.725711 4.488402 1.946935 2.987834 28 H 6.211682 4.640218 2.206273 3.105975 2.139008 16 17 18 19 20 16 C 0.000000 17 C 1.393198 0.000000 18 C 2.410991 1.390511 0.000000 19 C 2.778852 2.408169 1.393957 0.000000 20 C 2.405780 2.781473 2.412324 1.389453 0.000000 21 H 3.391645 3.865768 3.391390 2.142424 1.084349 22 H 3.862323 3.391008 2.151662 1.083477 2.144952 23 H 3.394033 2.149755 1.083358 2.152035 3.393817 24 H 2.148407 1.083482 2.149867 3.392372 3.864933 25 H 1.084139 2.147338 3.390839 3.862947 3.390125 26 O 3.429059 4.609230 4.990471 4.361319 3.093391 27 H 4.178431 5.310040 5.517702 4.679340 3.346783 28 H 2.588529 3.979165 4.784422 4.557330 3.415102 21 22 23 24 25 21 H 0.000000 22 H 2.461799 0.000000 23 H 4.284274 2.479746 0.000000 24 H 4.949224 4.289419 2.479588 0.000000 25 H 4.290717 4.946418 4.286272 2.468219 0.000000 26 O 3.040279 5.100007 6.039064 5.471130 3.622071 27 H 2.967098 5.270319 6.555761 6.241748 4.464846 28 H 3.781233 5.515336 5.847131 4.648310 2.329400 26 27 28 26 O 0.000000 27 H 0.974362 0.000000 28 H 2.042971 2.690152 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694444 1.283278 -0.874446 2 6 0 0.613672 1.429681 -0.074241 3 6 0 1.627406 0.346159 -0.057036 4 6 0 1.618656 -0.709249 -0.976520 5 6 0 2.606986 -1.684766 -0.932111 6 6 0 3.605719 -1.623334 0.035331 7 6 0 3.620948 -0.577940 0.957604 8 6 0 2.642431 0.402917 0.908125 9 1 0 2.646729 1.220827 1.616461 10 1 0 4.396149 -0.530441 1.712448 11 1 0 4.372006 -2.388283 0.070768 12 1 0 2.597287 -2.492586 -1.653149 13 1 0 0.854555 -0.773009 -1.738613 14 8 0 0.775546 2.466630 0.551977 15 6 0 -1.600690 0.213003 -0.284634 16 6 0 -2.130584 -0.788422 -1.097240 17 6 0 -2.993172 -1.747136 -0.570163 18 6 0 -3.333536 -1.710868 0.777561 19 6 0 -2.811253 -0.710484 1.595832 20 6 0 -1.951285 0.244723 1.067994 21 1 0 -1.556350 1.022010 1.712715 22 1 0 -3.073998 -0.676633 2.646423 23 1 0 -4.003748 -2.455365 1.190120 24 1 0 -3.400452 -2.517416 -1.214155 25 1 0 -1.876087 -0.817032 -2.150696 26 8 0 -1.347247 2.544734 -0.910430 27 1 0 -0.863550 3.108475 -0.279863 28 1 0 -0.444059 1.003172 -1.901172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8096734 0.3803533 0.3147515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8424150754 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.55D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.004773 -0.001507 0.002552 Ang= 0.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14035707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 166. Iteration 1 A*A^-1 deviation from orthogonality is 5.72D-15 for 1732 161. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 166. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2006 339. Error on total polarization charges = 0.01771 SCF Done: E(RB3LYP) = -691.375377110 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384184 0.000653620 -0.000459322 2 6 0.000262281 -0.000507006 0.000136168 3 6 -0.000278879 0.000314619 -0.000034085 4 6 0.000002444 -0.000021655 -0.000145710 5 6 0.000000651 -0.000049492 0.000039156 6 6 0.000028025 -0.000071878 -0.000063027 7 6 -0.000074334 0.000082495 -0.000114077 8 6 0.000098340 -0.000066017 0.000073806 9 1 -0.000037149 0.000014886 -0.000023079 10 1 0.000035649 -0.000010143 -0.000008375 11 1 0.000005026 0.000013246 0.000022952 12 1 -0.000006899 -0.000009410 0.000025729 13 1 -0.000121143 0.000068463 -0.000128801 14 8 -0.000212950 0.000428974 0.000013210 15 6 -0.000746668 -0.000310923 0.000032396 16 6 -0.000224226 0.000169989 0.000196091 17 6 0.000359335 0.000211392 -0.000039954 18 6 -0.000248022 0.000246210 0.000172830 19 6 -0.000151536 -0.000385867 -0.000161518 20 6 0.000287056 0.000164238 0.000051111 21 1 0.000075617 -0.000068209 -0.000015254 22 1 0.000007255 0.000012761 -0.000002144 23 1 -0.000008431 -0.000024099 0.000006971 24 1 0.000033667 0.000038500 -0.000010867 25 1 0.000265491 -0.000096766 -0.000041763 26 8 -0.000007638 -0.000467436 0.000342633 27 1 0.000058102 -0.000273477 0.000138767 28 1 0.000214754 -0.000057018 -0.000003845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746668 RMS 0.000208394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868641 RMS 0.000177220 Search for a local minimum. Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -3.91D-05 DEPred=-3.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 4.1293D+00 3.7939D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 0 1 1 1 1 0 1 -1 ITU= 0 0 Eigenvalues --- 0.00104 0.00212 0.00695 0.01260 0.01459 Eigenvalues --- 0.01735 0.02015 0.02114 0.02151 0.02164 Eigenvalues --- 0.02176 0.02181 0.02186 0.02192 0.02199 Eigenvalues --- 0.02201 0.02203 0.02205 0.02214 0.02226 Eigenvalues --- 0.02255 0.02296 0.04061 0.06940 0.07052 Eigenvalues --- 0.08995 0.14460 0.15749 0.15818 0.15980 Eigenvalues --- 0.15994 0.16000 0.16001 0.16012 0.16019 Eigenvalues --- 0.16077 0.16161 0.17691 0.20959 0.21837 Eigenvalues --- 0.21986 0.22011 0.22089 0.23016 0.23571 Eigenvalues --- 0.24430 0.25780 0.26556 0.31224 0.31732 Eigenvalues --- 0.33119 0.35029 0.35546 0.35569 0.35573 Eigenvalues --- 0.35583 0.35584 0.35615 0.35628 0.35634 Eigenvalues --- 0.35751 0.36222 0.40791 0.42205 0.42437 Eigenvalues --- 0.42618 0.43877 0.45367 0.45868 0.46160 Eigenvalues --- 0.46740 0.46953 0.47005 0.47352 0.47681 Eigenvalues --- 0.52976 0.62974 0.95823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 RFO step: Lambda=-2.64936010D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21217 0.09914 -0.30664 -0.17240 0.17084 RFO-DIIS coefs: 0.03869 -0.04180 Iteration 1 RMS(Cart)= 0.02368458 RMS(Int)= 0.00016162 Iteration 2 RMS(Cart)= 0.00027466 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91100 -0.00017 0.00007 -0.00004 0.00004 2.91103 R2 2.87502 0.00029 0.00119 0.00083 0.00202 2.87704 R3 2.68495 -0.00087 0.00050 -0.00160 -0.00111 2.68385 R4 2.06605 0.00021 -0.00001 0.00011 0.00010 2.06615 R5 2.80417 -0.00053 -0.00068 -0.00090 -0.00158 2.80259 R6 2.30950 0.00046 0.00037 0.00042 0.00079 2.31029 R7 2.64522 -0.00005 -0.00014 0.00024 0.00010 2.64533 R8 2.64901 -0.00011 0.00049 -0.00024 0.00024 2.64926 R9 2.62556 0.00002 -0.00011 0.00009 -0.00002 2.62555 R10 2.04292 0.00008 0.00008 -0.00011 -0.00003 2.04289 R11 2.63017 -0.00002 0.00001 -0.00012 -0.00011 2.63007 R12 2.04629 0.00000 -0.00002 0.00000 -0.00002 2.04627 R13 2.63457 0.00012 0.00026 0.00007 0.00033 2.63490 R14 2.04719 0.00001 -0.00001 0.00003 0.00002 2.04721 R15 2.61986 -0.00007 -0.00030 -0.00013 -0.00043 2.61943 R16 2.04665 -0.00002 0.00001 -0.00004 -0.00003 2.04663 R17 2.04469 0.00002 -0.00012 0.00013 0.00001 2.04471 R18 2.63477 -0.00035 0.00027 -0.00046 -0.00019 2.63458 R19 2.64124 -0.00019 -0.00000 -0.00066 -0.00066 2.64059 R20 2.63276 -0.00028 -0.00007 -0.00057 -0.00064 2.63213 R21 2.04873 0.00028 -0.00029 0.00074 0.00045 2.04917 R22 2.62769 0.00024 0.00012 0.00051 0.00063 2.62831 R23 2.04748 -0.00003 0.00004 -0.00005 -0.00001 2.04748 R24 2.63420 -0.00025 -0.00014 -0.00046 -0.00060 2.63360 R25 2.04725 0.00002 -0.00005 0.00005 0.00000 2.04725 R26 2.62569 0.00022 0.00014 0.00056 0.00070 2.62639 R27 2.04747 -0.00000 0.00003 -0.00001 0.00001 2.04749 R28 2.04912 -0.00008 -0.00002 -0.00014 -0.00015 2.04897 R29 1.84128 -0.00016 0.00006 0.00001 0.00007 1.84134 A1 1.95121 -0.00017 0.00133 -0.00189 -0.00057 1.95064 A2 1.89541 0.00007 0.00025 -0.00061 -0.00037 1.89504 A3 1.89410 -0.00002 0.00079 0.00056 0.00135 1.89546 A4 1.93983 -0.00002 -0.00187 0.00074 -0.00116 1.93867 A5 1.89679 0.00010 0.00174 -0.00025 0.00148 1.89828 A6 1.88484 0.00004 -0.00227 0.00158 -0.00069 1.88415 A7 2.11385 -0.00079 0.00005 -0.00033 -0.00028 2.11356 A8 2.04799 0.00032 -0.00047 -0.00034 -0.00082 2.04718 A9 2.12130 0.00047 0.00044 0.00067 0.00111 2.12241 A10 2.13964 -0.00072 -0.00018 -0.00124 -0.00142 2.13822 A11 2.06358 0.00056 0.00050 0.00099 0.00149 2.06507 A12 2.07982 0.00016 -0.00030 0.00023 -0.00007 2.07974 A13 2.09895 -0.00001 0.00035 -0.00001 0.00034 2.09929 A14 2.10825 -0.00016 -0.00011 -0.00052 -0.00063 2.10761 A15 2.07590 0.00017 -0.00022 0.00054 0.00032 2.07622 A16 2.09632 -0.00010 -0.00016 -0.00023 -0.00039 2.09593 A17 2.08994 0.00007 -0.00005 0.00031 0.00026 2.09020 A18 2.09693 0.00003 0.00021 -0.00007 0.00013 2.09706 A19 2.09527 0.00003 0.00005 0.00010 0.00014 2.09541 A20 2.09340 0.00000 -0.00006 0.00016 0.00010 2.09351 A21 2.09451 -0.00003 0.00001 -0.00026 -0.00025 2.09427 A22 2.09346 0.00005 -0.00003 0.00023 0.00019 2.09365 A23 2.09644 -0.00005 -0.00003 -0.00031 -0.00033 2.09610 A24 2.09329 -0.00000 0.00006 0.00008 0.00014 2.09343 A25 2.10249 -0.00014 0.00012 -0.00031 -0.00019 2.10231 A26 2.07627 0.00004 -0.00055 0.00013 -0.00042 2.07585 A27 2.10441 0.00010 0.00043 0.00018 0.00061 2.10502 A28 2.10100 -0.00031 0.00032 -0.00131 -0.00101 2.09999 A29 2.10439 0.00014 -0.00006 0.00070 0.00062 2.10501 A30 2.07716 0.00017 -0.00040 0.00070 0.00030 2.07746 A31 2.10490 -0.00006 0.00011 -0.00027 -0.00016 2.10474 A32 2.08986 0.00003 0.00013 0.00013 0.00026 2.09012 A33 2.08840 0.00003 -0.00024 0.00013 -0.00010 2.08829 A34 2.09472 0.00008 0.00023 0.00007 0.00030 2.09502 A35 2.09104 -0.00008 -0.00038 -0.00009 -0.00048 2.09056 A36 2.09742 0.00000 0.00017 0.00002 0.00018 2.09760 A37 2.08973 -0.00007 -0.00030 -0.00005 -0.00035 2.08938 A38 2.09740 0.00003 0.00013 -0.00008 0.00005 2.09745 A39 2.09605 0.00004 0.00017 0.00013 0.00030 2.09635 A40 2.09701 -0.00007 0.00012 -0.00002 0.00010 2.09711 A41 2.09527 0.00005 0.00024 0.00011 0.00035 2.09562 A42 2.09090 0.00002 -0.00035 -0.00009 -0.00044 2.09046 A43 2.10284 -0.00006 0.00024 -0.00042 -0.00017 2.10266 A44 2.09475 -0.00003 0.00054 -0.00035 0.00019 2.09494 A45 2.08558 0.00009 -0.00079 0.00077 -0.00002 2.08556 A46 1.84336 -0.00050 -0.00093 -0.00098 -0.00191 1.84145 D1 1.17959 0.00000 0.00873 -0.00011 0.00861 1.18821 D2 -1.95167 0.00001 0.00794 -0.00001 0.00792 -1.94375 D3 -2.95704 -0.00008 0.00736 -0.00085 0.00652 -2.95053 D4 0.19487 -0.00007 0.00657 -0.00076 0.00582 0.20069 D5 -0.91220 -0.00001 0.00525 0.00099 0.00624 -0.90596 D6 2.23971 0.00000 0.00446 0.00109 0.00555 2.24526 D7 -2.25450 0.00005 -0.01540 0.00127 -0.01413 -2.26863 D8 0.92563 0.00003 -0.01008 -0.00130 -0.01138 0.91424 D9 1.90758 0.00009 -0.01530 0.00286 -0.01244 1.89514 D10 -1.19548 0.00006 -0.00998 0.00029 -0.00969 -1.20517 D11 -0.16428 -0.00001 -0.01247 0.00064 -0.01183 -0.17611 D12 3.01584 -0.00004 -0.00715 -0.00194 -0.00908 3.00676 D13 -0.17663 0.00007 -0.01024 0.00322 -0.00702 -0.18365 D14 1.97677 -0.00010 -0.00966 0.00091 -0.00876 1.96801 D15 -2.22738 0.00003 -0.01008 0.00202 -0.00805 -2.23544 D16 0.26286 -0.00012 -0.03347 -0.00040 -0.03387 0.22899 D17 -2.89761 -0.00011 -0.03254 -0.00146 -0.03399 -2.93161 D18 -2.88949 -0.00013 -0.03265 -0.00050 -0.03315 -2.92265 D19 0.23322 -0.00012 -0.03171 -0.00157 -0.03328 0.19994 D20 3.11992 0.00001 0.00233 -0.00126 0.00107 3.12099 D21 -0.00736 -0.00003 0.00106 -0.00248 -0.00142 -0.00878 D22 -0.00263 -0.00000 0.00138 -0.00019 0.00119 -0.00144 D23 -3.12991 -0.00004 0.00011 -0.00142 -0.00131 -3.13122 D24 -3.13043 0.00002 -0.00052 0.00145 0.00093 -3.12950 D25 0.01690 0.00001 -0.00094 0.00108 0.00014 0.01703 D26 -0.00705 0.00002 0.00039 0.00041 0.00079 -0.00626 D27 3.14028 0.00001 -0.00004 0.00003 -0.00000 3.14027 D28 0.00936 -0.00002 -0.00187 -0.00032 -0.00218 0.00718 D29 -3.13190 -0.00002 -0.00188 -0.00009 -0.00197 -3.13387 D30 3.13691 0.00002 -0.00062 0.00088 0.00026 3.13717 D31 -0.00436 0.00002 -0.00063 0.00110 0.00047 -0.00389 D32 -0.00647 0.00002 0.00059 0.00062 0.00120 -0.00527 D33 3.13594 0.00002 0.00092 0.00042 0.00133 3.13727 D34 3.13479 0.00002 0.00060 0.00039 0.00099 3.13578 D35 -0.00599 0.00001 0.00093 0.00019 0.00112 -0.00487 D36 -0.00319 -0.00000 0.00118 -0.00040 0.00077 -0.00242 D37 3.13888 0.00000 0.00094 0.00017 0.00111 3.13999 D38 3.13759 0.00000 0.00085 -0.00020 0.00064 3.13823 D39 -0.00353 0.00001 0.00061 0.00037 0.00098 -0.00255 D40 0.00997 -0.00002 -0.00166 -0.00011 -0.00177 0.00820 D41 -3.13745 -0.00001 -0.00124 0.00027 -0.00096 -3.13842 D42 -3.13210 -0.00003 -0.00143 -0.00068 -0.00211 -3.13421 D43 0.00366 -0.00001 -0.00100 -0.00030 -0.00130 0.00236 D44 -3.10758 0.00001 0.00428 -0.00024 0.00405 -3.10353 D45 0.02500 0.00002 0.00455 -0.00046 0.00409 0.02909 D46 -0.00392 0.00004 -0.00094 0.00229 0.00135 -0.00257 D47 3.12866 0.00005 -0.00068 0.00207 0.00139 3.13005 D48 3.10763 -0.00003 -0.00418 0.00015 -0.00403 3.10360 D49 -0.02764 -0.00001 -0.00294 -0.00015 -0.00309 -0.03073 D50 0.00405 -0.00005 0.00106 -0.00235 -0.00129 0.00276 D51 -3.13123 -0.00003 0.00231 -0.00265 -0.00034 -3.13157 D52 0.00042 -0.00001 -0.00021 -0.00079 -0.00100 -0.00058 D53 3.13756 -0.00001 0.00146 -0.00153 -0.00008 3.13748 D54 -3.13217 -0.00002 -0.00047 -0.00057 -0.00104 -3.13321 D55 0.00497 -0.00002 0.00119 -0.00131 -0.00012 0.00485 D56 0.00300 -0.00001 0.00124 -0.00068 0.00056 0.00356 D57 -3.14115 0.00001 0.00163 -0.00066 0.00096 -3.14019 D58 -3.13412 -0.00001 -0.00042 0.00006 -0.00037 -3.13449 D59 0.00491 0.00000 -0.00004 0.00008 0.00004 0.00495 D60 -0.00287 -0.00000 -0.00112 0.00063 -0.00049 -0.00336 D61 3.14027 0.00001 -0.00097 0.00101 0.00004 3.14031 D62 3.14128 -0.00001 -0.00150 0.00061 -0.00090 3.14038 D63 0.00124 -0.00000 -0.00135 0.00099 -0.00037 0.00087 D64 -0.00068 0.00003 -0.00004 0.00091 0.00087 0.00019 D65 3.13463 0.00001 -0.00128 0.00120 -0.00007 3.13456 D66 3.13937 0.00002 -0.00019 0.00053 0.00034 3.13970 D67 -0.00851 -0.00000 -0.00143 0.00082 -0.00060 -0.00911 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.105772 0.001800 NO RMS Displacement 0.023696 0.001200 NO Predicted change in Energy=-1.276379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383617 0.747320 -0.673330 2 6 0 0.612856 1.372454 0.715789 3 6 0 1.130951 0.561889 1.844530 4 6 0 1.687125 -0.710035 1.664396 5 6 0 2.180978 -1.419194 2.752321 6 6 0 2.117095 -0.870756 4.029883 7 6 0 1.562898 0.394528 4.219828 8 6 0 1.077851 1.107749 3.134729 9 1 0 0.648336 2.091649 3.269655 10 1 0 1.511512 0.821298 5.213900 11 1 0 2.499196 -1.427365 4.877119 12 1 0 2.615943 -2.399424 2.602324 13 1 0 1.749810 -1.151615 0.679640 14 8 0 0.340792 2.556841 0.849381 15 6 0 -0.760544 -0.256961 -0.658552 16 6 0 -0.586854 -1.529800 -1.200213 17 6 0 -1.642939 -2.437450 -1.230523 18 6 0 -2.884613 -2.078192 -0.717082 19 6 0 -3.067131 -0.806414 -0.177176 20 6 0 -2.012034 0.097766 -0.148164 21 1 0 -2.167747 1.086640 0.268393 22 1 0 -4.032293 -0.520036 0.223306 23 1 0 -3.707235 -2.782828 -0.738318 24 1 0 -1.494360 -3.421865 -1.658048 25 1 0 0.376414 -1.813717 -1.609328 26 8 0 0.135058 1.791107 -1.603803 27 1 0 0.012111 2.594904 -1.066918 28 1 0 1.298707 0.233416 -0.979840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540453 0.000000 3 C 2.632966 1.483069 0.000000 4 C 3.047619 2.527977 1.399846 0.000000 5 C 4.433890 3.794703 2.418953 1.389381 0.000000 6 C 5.267194 4.275271 2.792977 2.409612 1.391772 7 C 5.045608 3.759948 2.420048 2.786705 2.413543 8 C 3.887568 2.477410 1.401926 2.416078 2.783625 9 H 4.174258 2.653438 2.145709 3.391957 3.865572 10 H 5.994756 4.619995 3.400702 3.869728 3.395197 11 H 6.325537 5.358539 3.876316 3.390518 2.148510 12 H 5.061145 4.668879 3.398357 2.143932 1.082841 13 H 2.702399 2.768554 2.162418 1.081049 2.133896 14 O 2.365344 1.222554 2.365271 3.626202 4.776643 15 C 1.522466 2.535752 3.242482 3.404768 4.651601 16 C 2.530750 3.678783 4.073877 3.748196 4.826557 17 C 3.815776 4.836539 5.113359 4.738548 5.614466 18 C 4.320504 5.117848 5.445791 5.333299 6.175050 19 C 3.816794 4.368886 4.856278 5.099375 6.041532 20 C 2.537097 3.043237 3.750279 4.197820 5.319335 21 H 2.740700 2.830832 3.693370 4.476260 5.600046 22 H 4.680855 5.039987 5.518878 5.901236 6.768245 23 H 5.403816 6.167980 6.423883 6.258484 6.979621 24 H 4.677453 5.749866 5.918666 5.339897 6.080309 25 H 2.726729 3.951425 4.259338 3.695044 4.736675 26 O 1.420230 2.405009 3.793914 4.398381 5.785123 27 H 1.925226 2.243507 3.723101 4.603083 5.950089 28 H 1.093360 2.154752 2.848351 2.834247 4.175949 6 7 8 9 10 6 C 0.000000 7 C 1.394331 0.000000 8 C 2.407449 1.386144 0.000000 9 H 3.392793 2.149296 1.082011 0.000000 10 H 2.152133 1.083029 2.143144 2.477691 0.000000 11 H 1.083339 2.151274 3.388650 4.288717 2.478998 12 H 2.150256 3.395791 3.866451 4.948389 4.291055 13 H 3.381998 3.867613 3.403486 4.294204 4.950625 14 O 5.001926 4.186771 2.804628 2.483689 4.840632 15 C 5.535248 5.442556 4.430701 4.788708 6.388316 16 C 5.924489 6.140140 5.340377 5.883902 7.146442 17 C 6.653138 6.928478 6.247124 6.783383 7.880392 18 C 7.000618 7.089978 6.378698 6.764864 7.931551 19 C 6.676802 6.497159 5.640356 5.838160 7.257900 20 C 5.953471 5.652217 4.620048 4.768084 6.456826 21 H 6.028273 5.478191 4.330155 4.236501 6.169716 22 H 7.240719 6.936482 6.102429 6.165179 7.578851 23 H 7.766246 7.902728 7.282454 7.667814 8.697927 24 H 7.204396 7.645987 7.078445 7.698847 8.617620 25 H 5.976608 6.345325 5.615430 6.255422 7.401905 26 O 6.538533 6.156610 4.879501 4.909621 7.022552 27 H 6.512997 5.932645 4.582714 4.411792 6.696458 28 H 5.194832 5.208868 4.212234 4.683399 6.225216 11 12 13 14 15 11 H 0.000000 12 H 2.476534 0.000000 13 H 4.272757 2.450292 0.000000 14 O 6.062613 5.728323 3.970742 0.000000 15 C 6.529886 5.159857 2.982120 3.377024 0.000000 16 C 6.816755 5.047121 3.022725 4.664976 1.394160 17 C 7.448546 5.729767 4.100346 5.762303 2.420806 18 C 7.791281 6.432554 4.928210 5.860083 2.798567 19 C 7.544235 6.523851 4.904714 4.896861 2.419497 20 C 6.923199 5.934586 4.049405 3.546538 1.397339 21 H 7.024310 6.362670 4.530581 2.965098 2.155160 22 H 8.071033 7.306905 5.834368 5.383587 3.398710 23 H 8.478809 7.161666 5.869480 6.886173 3.881926 24 H 7.914223 6.007557 4.598202 6.737946 3.399132 25 H 6.835896 4.805887 2.750267 5.014808 2.149450 26 O 7.612494 6.434815 4.059698 2.578137 2.426970 27 H 7.595776 6.722097 4.484023 1.944655 2.982766 28 H 6.205106 4.636686 2.208094 3.108369 2.141077 16 17 18 19 20 16 C 0.000000 17 C 1.392861 0.000000 18 C 2.411191 1.390842 0.000000 19 C 2.778789 2.407933 1.393640 0.000000 20 C 2.405601 2.781196 2.412438 1.389825 0.000000 21 H 3.391428 3.865408 3.391345 2.142680 1.084268 22 H 3.862264 3.391034 2.151593 1.083483 2.145021 23 H 3.394142 2.150086 1.083360 2.151935 3.394084 24 H 2.147811 1.083479 2.150274 3.392223 3.864653 25 H 1.084375 2.147166 3.391215 3.863123 3.390199 26 O 3.422348 4.602315 4.987601 4.363072 3.097788 27 H 4.170097 5.300051 5.509194 4.673579 3.343197 28 H 2.590914 3.981162 4.786725 4.559173 3.416298 21 22 23 24 25 21 H 0.000000 22 H 2.461701 0.000000 23 H 4.284422 2.480043 0.000000 24 H 4.948863 4.289664 2.480139 0.000000 25 H 4.290765 4.946600 4.286493 2.467450 0.000000 26 O 3.050296 5.103579 6.035988 5.461962 3.612899 27 H 2.968114 5.265428 6.546870 6.230602 4.456777 28 H 3.781849 5.516776 5.849403 4.649976 2.331873 26 27 28 26 O 0.000000 27 H 0.974398 0.000000 28 H 2.042011 2.690638 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687974 1.277077 -0.878043 2 6 0 0.617983 1.423490 -0.074279 3 6 0 1.631451 0.340888 -0.055652 4 6 0 1.600804 -0.733893 -0.952020 5 6 0 2.588260 -1.710348 -0.909048 6 6 0 3.609661 -1.628777 0.032819 7 6 0 3.647593 -0.563285 0.931400 8 6 0 2.668639 0.416939 0.884483 9 1 0 2.689500 1.249885 1.574784 10 1 0 4.441287 -0.499960 1.665561 11 1 0 4.376221 -2.393529 0.066940 12 1 0 2.560319 -2.534269 -1.611128 13 1 0 0.818343 -0.813041 -1.693747 14 8 0 0.777151 2.460967 0.552574 15 6 0 -1.600500 0.213277 -0.283461 16 6 0 -2.144358 -0.781194 -1.095206 17 6 0 -3.015686 -1.730345 -0.566093 18 6 0 -3.350316 -1.692506 0.783363 19 6 0 -2.813583 -0.699353 1.600552 20 6 0 -1.944531 0.246878 1.070447 21 1 0 -1.538383 1.018770 1.714547 22 1 0 -3.071264 -0.663722 2.652344 23 1 0 -4.026788 -2.430408 1.197556 24 1 0 -3.433687 -2.495137 -1.209752 25 1 0 -1.893848 -0.811833 -2.149802 26 8 0 -1.336406 2.539886 -0.921685 27 1 0 -0.855826 3.101588 -0.286874 28 1 0 -0.436488 0.991741 -1.903115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8142227 0.3790936 0.3137618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8138756599 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.53D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002503 -0.001150 0.001587 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1503 700. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1336 1230. Error on total polarization charges = 0.01774 SCF Done: E(RB3LYP) = -691.375389107 A.U. after 11 cycles NFock= 11 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026621 0.000214472 -0.000270611 2 6 0.000003913 -0.000109650 0.000040011 3 6 -0.000047878 0.000148080 0.000132220 4 6 0.000050531 -0.000050395 -0.000119205 5 6 -0.000014389 -0.000002783 -0.000006601 6 6 0.000005421 -0.000000837 -0.000005957 7 6 -0.000008702 -0.000008242 0.000001053 8 6 -0.000010719 -0.000031355 -0.000109818 9 1 -0.000007915 0.000009820 0.000017660 10 1 0.000003331 -0.000012783 0.000001100 11 1 0.000003654 0.000006796 0.000011982 12 1 0.000005377 -0.000001984 0.000021096 13 1 -0.000101846 0.000013350 -0.000033351 14 8 0.000011926 0.000083854 -0.000016101 15 6 -0.000169659 -0.000034164 -0.000060478 16 6 -0.000075140 0.000095872 0.000061146 17 6 0.000154950 0.000012859 0.000068631 18 6 -0.000036247 0.000120972 0.000030548 19 6 -0.000041905 -0.000119812 0.000007855 20 6 0.000029356 0.000060903 -0.000037574 21 1 0.000042614 -0.000031207 0.000005983 22 1 0.000000519 -0.000014615 -0.000004119 23 1 -0.000009155 -0.000007801 -0.000022596 24 1 -0.000018142 0.000015701 -0.000005323 25 1 0.000135746 -0.000028377 -0.000006940 26 8 -0.000056710 -0.000134400 0.000227801 27 1 0.000022692 -0.000093245 -0.000012899 28 1 0.000101754 -0.000101029 0.000084487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270611 RMS 0.000075796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402623 RMS 0.000077660 Search for a local minimum. Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.20D-05 DEPred=-1.28D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 4.1293D+00 2.3084D-01 Trust test= 9.40D-01 RLast= 7.69D-02 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 1 0 1 1 1 1 0 1 ITU= -1 0 0 Eigenvalues --- 0.00104 0.00202 0.00681 0.01258 0.01502 Eigenvalues --- 0.01736 0.02009 0.02112 0.02162 0.02167 Eigenvalues --- 0.02171 0.02182 0.02187 0.02199 0.02200 Eigenvalues --- 0.02202 0.02204 0.02207 0.02216 0.02224 Eigenvalues --- 0.02239 0.02327 0.04058 0.06710 0.07209 Eigenvalues --- 0.08989 0.14148 0.15720 0.15800 0.15974 Eigenvalues --- 0.15994 0.16000 0.16002 0.16009 0.16025 Eigenvalues --- 0.16066 0.16147 0.17833 0.21257 0.21780 Eigenvalues --- 0.21992 0.22014 0.22095 0.23027 0.23595 Eigenvalues --- 0.24111 0.25579 0.26502 0.31245 0.31780 Eigenvalues --- 0.33371 0.35019 0.35540 0.35568 0.35573 Eigenvalues --- 0.35583 0.35584 0.35615 0.35617 0.35633 Eigenvalues --- 0.35747 0.36150 0.40594 0.42197 0.42430 Eigenvalues --- 0.42621 0.43582 0.44950 0.45945 0.46164 Eigenvalues --- 0.46750 0.46961 0.47006 0.47259 0.47706 Eigenvalues --- 0.52092 0.57699 0.95783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.42468630D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47195 -0.84988 0.43634 -0.07430 -0.09907 RFO-DIIS coefs: 0.08685 0.07429 -0.04618 Iteration 1 RMS(Cart)= 0.01182341 RMS(Int)= 0.00004643 Iteration 2 RMS(Cart)= 0.00007720 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91103 -0.00007 0.00070 -0.00055 0.00015 2.91119 R2 2.87704 -0.00005 0.00086 -0.00021 0.00066 2.87770 R3 2.68385 -0.00030 -0.00082 -0.00046 -0.00128 2.68256 R4 2.06615 0.00011 -0.00010 0.00023 0.00013 2.06628 R5 2.80259 -0.00015 -0.00016 -0.00007 -0.00022 2.80237 R6 2.31029 0.00008 0.00012 -0.00006 0.00006 2.31035 R7 2.64533 0.00002 0.00010 0.00005 0.00015 2.64547 R8 2.64926 -0.00011 -0.00003 -0.00015 -0.00019 2.64907 R9 2.62555 -0.00000 0.00003 -0.00004 -0.00000 2.62555 R10 2.04289 0.00002 -0.00001 -0.00008 -0.00010 2.04279 R11 2.63007 0.00001 -0.00006 0.00005 -0.00001 2.63005 R12 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R13 2.63490 0.00002 0.00006 -0.00005 0.00001 2.63492 R14 2.04721 0.00001 0.00000 0.00001 0.00002 2.04723 R15 2.61943 0.00003 -0.00002 0.00004 0.00002 2.61946 R16 2.04663 -0.00001 -0.00001 0.00000 -0.00001 2.04662 R17 2.04471 0.00001 0.00002 0.00003 0.00005 2.04475 R18 2.63458 -0.00015 -0.00008 -0.00006 -0.00014 2.63444 R19 2.64059 -0.00004 -0.00001 -0.00022 -0.00023 2.64036 R20 2.63213 -0.00010 -0.00008 -0.00013 -0.00021 2.63191 R21 2.04917 0.00013 0.00010 0.00006 0.00016 2.04933 R22 2.62831 0.00006 0.00003 0.00013 0.00016 2.62847 R23 2.04748 -0.00002 -0.00001 -0.00001 -0.00003 2.04745 R24 2.63360 -0.00008 -0.00013 -0.00010 -0.00023 2.63337 R25 2.04725 0.00001 0.00001 0.00002 0.00003 2.04728 R26 2.62639 0.00005 0.00009 0.00012 0.00021 2.62660 R27 2.04749 -0.00000 0.00001 -0.00001 -0.00000 2.04748 R28 2.04897 -0.00003 -0.00013 0.00001 -0.00011 2.04886 R29 1.84134 -0.00009 -0.00013 -0.00003 -0.00016 1.84118 A1 1.95064 -0.00004 -0.00172 0.00049 -0.00124 1.94940 A2 1.89504 0.00005 0.00105 -0.00123 -0.00019 1.89484 A3 1.89546 -0.00007 0.00074 -0.00063 0.00014 1.89559 A4 1.93867 -0.00000 0.00078 -0.00072 0.00003 1.93870 A5 1.89828 -0.00002 -0.00015 0.00029 0.00013 1.89841 A6 1.88415 0.00008 -0.00065 0.00186 0.00122 1.88537 A7 2.11356 -0.00040 -0.00037 0.00021 -0.00016 2.11341 A8 2.04718 0.00019 0.00060 -0.00083 -0.00024 2.04694 A9 2.12241 0.00022 -0.00022 0.00062 0.00040 2.12280 A10 2.13822 -0.00034 -0.00032 -0.00041 -0.00072 2.13750 A11 2.06507 0.00026 0.00032 0.00027 0.00059 2.06566 A12 2.07974 0.00009 -0.00001 0.00013 0.00013 2.07987 A13 2.09929 -0.00003 0.00006 -0.00008 -0.00002 2.09927 A14 2.10761 -0.00006 -0.00003 -0.00022 -0.00025 2.10736 A15 2.07622 0.00008 -0.00002 0.00030 0.00028 2.07650 A16 2.09593 -0.00003 -0.00008 -0.00003 -0.00010 2.09582 A17 2.09020 0.00004 0.00010 0.00007 0.00017 2.09037 A18 2.09706 -0.00000 -0.00003 -0.00004 -0.00007 2.09699 A19 2.09541 0.00001 0.00002 0.00003 0.00005 2.09546 A20 2.09351 0.00000 0.00001 0.00006 0.00006 2.09357 A21 2.09427 -0.00001 -0.00003 -0.00009 -0.00012 2.09415 A22 2.09365 0.00002 0.00006 0.00001 0.00007 2.09373 A23 2.09610 -0.00002 -0.00011 -0.00006 -0.00018 2.09593 A24 2.09343 0.00001 0.00005 0.00006 0.00010 2.09353 A25 2.10231 -0.00006 -0.00006 -0.00008 -0.00013 2.10217 A26 2.07585 0.00005 -0.00002 0.00017 0.00015 2.07600 A27 2.10502 0.00001 0.00007 -0.00009 -0.00002 2.10500 A28 2.09999 -0.00021 0.00019 -0.00012 0.00009 2.10008 A29 2.10501 0.00012 -0.00014 -0.00012 -0.00024 2.10477 A30 2.07746 0.00009 -0.00004 0.00029 0.00026 2.07771 A31 2.10474 -0.00003 -0.00001 -0.00015 -0.00016 2.10458 A32 2.09012 -0.00001 0.00027 -0.00004 0.00023 2.09035 A33 2.08829 0.00004 -0.00026 0.00019 -0.00006 2.08823 A34 2.09502 0.00001 0.00009 -0.00003 0.00006 2.09508 A35 2.09056 0.00001 -0.00005 0.00011 0.00006 2.09062 A36 2.09760 -0.00002 -0.00004 -0.00008 -0.00012 2.09748 A37 2.08938 0.00002 -0.00005 0.00008 0.00003 2.08941 A38 2.09745 -0.00002 -0.00000 -0.00011 -0.00012 2.09734 A39 2.09635 -0.00000 0.00006 0.00003 0.00009 2.09644 A40 2.09711 -0.00004 -0.00002 -0.00004 -0.00007 2.09704 A41 2.09562 0.00001 0.00000 0.00003 0.00003 2.09565 A42 2.09046 0.00004 0.00002 0.00002 0.00004 2.09049 A43 2.10266 -0.00004 0.00005 -0.00016 -0.00011 2.10255 A44 2.09494 -0.00001 -0.00011 -0.00008 -0.00019 2.09475 A45 2.08556 0.00005 0.00006 0.00025 0.00031 2.08587 A46 1.84145 -0.00008 -0.00032 0.00043 0.00011 1.84156 D1 1.18821 -0.00005 0.00115 0.00079 0.00193 1.19014 D2 -1.94375 -0.00008 0.00153 -0.00025 0.00126 -1.94249 D3 -2.95053 -0.00004 0.00166 -0.00065 0.00103 -2.94950 D4 0.20069 -0.00007 0.00204 -0.00169 0.00036 0.20105 D5 -0.90596 0.00004 0.00191 0.00054 0.00244 -0.90352 D6 2.24526 0.00001 0.00229 -0.00050 0.00177 2.24704 D7 -2.26863 0.00011 0.01586 0.00053 0.01640 -2.25223 D8 0.91424 0.00007 0.01425 -0.00094 0.01332 0.92756 D9 1.89514 0.00007 0.01522 0.00227 0.01749 1.91263 D10 -1.20517 0.00003 0.01360 0.00080 0.01441 -1.19076 D11 -0.17611 -0.00002 0.01566 0.00024 0.01589 -0.16022 D12 3.00676 -0.00006 0.01405 -0.00123 0.01281 3.01957 D13 -0.18365 0.00000 -0.00198 0.00145 -0.00053 -0.18418 D14 1.96801 -0.00001 -0.00294 0.00075 -0.00220 1.96581 D15 -2.23544 0.00002 -0.00310 0.00184 -0.00125 -2.23669 D16 0.22899 -0.00008 -0.00093 -0.00120 -0.00212 0.22687 D17 -2.93161 -0.00006 -0.00127 -0.00127 -0.00253 -2.93414 D18 -2.92265 -0.00004 -0.00130 -0.00012 -0.00143 -2.92407 D19 0.19994 -0.00003 -0.00165 -0.00019 -0.00184 0.19810 D20 3.12099 0.00000 -0.00010 -0.00065 -0.00075 3.12024 D21 -0.00878 -0.00003 -0.00052 -0.00121 -0.00173 -0.01052 D22 -0.00144 -0.00002 0.00025 -0.00059 -0.00034 -0.00178 D23 -3.13122 -0.00005 -0.00017 -0.00114 -0.00132 -3.13254 D24 -3.12950 0.00001 0.00036 0.00042 0.00079 -3.12872 D25 0.01703 0.00000 0.00042 0.00021 0.00063 0.01766 D26 -0.00626 0.00002 0.00003 0.00035 0.00038 -0.00588 D27 3.14027 0.00001 0.00009 0.00014 0.00022 3.14049 D28 0.00718 0.00000 -0.00043 0.00043 -0.00000 0.00718 D29 -3.13387 -0.00000 -0.00033 0.00021 -0.00012 -3.13399 D30 3.13717 0.00003 -0.00001 0.00098 0.00096 3.13813 D31 -0.00389 0.00003 0.00009 0.00075 0.00084 -0.00304 D32 -0.00527 0.00001 0.00034 -0.00003 0.00031 -0.00496 D33 3.13727 0.00000 0.00025 -0.00002 0.00023 3.13750 D34 3.13578 0.00002 0.00023 0.00020 0.00043 3.13621 D35 -0.00487 0.00001 0.00014 0.00021 0.00035 -0.00452 D36 -0.00242 -0.00001 -0.00006 -0.00021 -0.00027 -0.00269 D37 3.13999 -0.00001 0.00009 -0.00014 -0.00005 3.13994 D38 3.13823 -0.00000 0.00003 -0.00022 -0.00019 3.13804 D39 -0.00255 0.00000 0.00018 -0.00015 0.00003 -0.00252 D40 0.00820 -0.00000 -0.00012 0.00005 -0.00008 0.00813 D41 -3.13842 0.00000 -0.00018 0.00026 0.00008 -3.13833 D42 -3.13421 -0.00001 -0.00027 -0.00003 -0.00030 -3.13450 D43 0.00236 0.00000 -0.00033 0.00019 -0.00014 0.00222 D44 -3.10353 -0.00004 -0.00083 -0.00228 -0.00311 -3.10664 D45 0.02909 -0.00001 -0.00101 -0.00111 -0.00211 0.02698 D46 -0.00257 0.00001 0.00076 -0.00085 -0.00009 -0.00266 D47 3.13005 0.00003 0.00059 0.00032 0.00091 3.13096 D48 3.10360 0.00002 0.00071 0.00210 0.00281 3.10642 D49 -0.03073 0.00001 0.00104 0.00112 0.00217 -0.02856 D50 0.00276 -0.00001 -0.00088 0.00066 -0.00022 0.00254 D51 -3.13157 -0.00003 -0.00055 -0.00032 -0.00087 -3.13244 D52 -0.00058 0.00001 -0.00024 0.00090 0.00066 0.00008 D53 3.13748 -0.00000 -0.00031 0.00009 -0.00023 3.13725 D54 -3.13321 -0.00001 -0.00007 -0.00027 -0.00034 -3.13355 D55 0.00485 -0.00003 -0.00015 -0.00108 -0.00123 0.00362 D56 0.00356 -0.00003 -0.00017 -0.00075 -0.00092 0.00264 D57 -3.14019 -0.00002 0.00023 -0.00112 -0.00090 -3.14109 D58 -3.13449 -0.00001 -0.00009 0.00007 -0.00003 -3.13452 D59 0.00495 0.00000 0.00030 -0.00031 -0.00001 0.00494 D60 -0.00336 0.00002 0.00005 0.00056 0.00061 -0.00275 D61 3.14031 0.00002 0.00013 0.00029 0.00042 3.14074 D62 3.14038 0.00001 -0.00035 0.00094 0.00059 3.14097 D63 0.00087 0.00001 -0.00026 0.00067 0.00040 0.00128 D64 0.00019 -0.00000 0.00048 -0.00052 -0.00004 0.00015 D65 3.13456 0.00001 0.00015 0.00045 0.00060 3.13516 D66 3.13970 0.00000 0.00040 -0.00025 0.00015 3.13985 D67 -0.00911 0.00002 0.00007 0.00072 0.00079 -0.00832 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.056019 0.001800 NO RMS Displacement 0.011825 0.001200 NO Predicted change in Energy=-2.233909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381889 0.751238 -0.672714 2 6 0 0.609677 1.373499 0.718022 3 6 0 1.129529 0.561210 1.844559 4 6 0 1.686130 -0.710036 1.660403 5 6 0 2.182739 -1.421285 2.745704 6 6 0 2.121179 -0.875593 4.024547 7 6 0 1.566261 0.388782 4.218450 8 6 0 1.078407 1.104107 3.135981 9 1 0 0.648382 2.087373 3.274070 10 1 0 1.516749 0.813190 5.213621 11 1 0 2.505582 -1.433613 4.869823 12 1 0 2.617921 -2.400972 2.592816 13 1 0 1.746040 -1.149526 0.674595 14 8 0 0.335522 2.557160 0.854054 15 6 0 -0.762291 -0.253567 -0.659221 16 6 0 -0.582500 -1.532138 -1.184960 17 6 0 -1.637040 -2.441479 -1.213141 18 6 0 -2.883474 -2.077916 -0.714243 19 6 0 -3.071889 -0.800562 -0.190066 20 6 0 -2.018069 0.105333 -0.162801 21 1 0 -2.177804 1.098426 0.241869 22 1 0 -4.040603 -0.510968 0.199370 23 1 0 -3.705101 -2.783757 -0.734693 24 1 0 -1.483955 -3.430427 -1.628404 25 1 0 0.384610 -1.819758 -1.582482 26 8 0 0.132505 1.796525 -1.600242 27 1 0 0.007787 2.598709 -1.061513 28 1 0 1.297317 0.237955 -0.979508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540534 0.000000 3 C 2.632820 1.482951 0.000000 4 C 3.046277 2.527440 1.399923 0.000000 5 C 4.432663 3.794316 2.419008 1.389379 0.000000 6 C 5.266495 4.275062 2.792869 2.409534 1.391765 7 C 5.045552 3.760015 2.419881 2.786642 2.413580 8 C 3.887906 2.477661 1.401828 2.416149 2.783787 9 H 4.175330 2.654146 2.145735 3.392100 3.865761 10 H 5.995056 4.620296 3.400590 3.869660 3.395149 11 H 6.324821 5.358338 3.876218 3.390493 2.148549 12 H 5.059639 4.668460 3.398488 2.144036 1.082841 13 H 2.699824 2.767464 2.162295 1.080998 2.134023 14 O 2.365275 1.222587 2.365452 3.626143 4.776879 15 C 1.522814 2.535042 3.242184 3.403495 4.650836 16 C 2.531056 3.672241 4.060928 3.730767 4.807177 17 C 3.815963 4.830237 5.100939 4.722140 5.594994 18 C 4.320698 5.115248 5.442118 5.328351 6.170001 19 C 3.817017 4.370938 4.862719 5.105994 6.051046 20 C 2.537125 3.047810 3.760943 4.208323 5.332612 21 H 2.740261 2.841203 3.714252 4.495860 5.624275 22 H 4.681040 5.044336 5.530505 5.913520 6.785461 23 H 5.404028 6.165263 6.419891 6.253173 6.973963 24 H 4.677717 5.741665 5.901266 5.316598 6.050960 25 H 2.727216 3.942064 4.238930 3.666298 4.703748 26 O 1.419551 2.404370 3.792983 4.396408 5.783166 27 H 1.924647 2.242801 3.722226 4.601462 5.948585 28 H 1.093430 2.154975 2.847455 2.831782 4.173039 6 7 8 9 10 6 C 0.000000 7 C 1.394337 0.000000 8 C 2.407516 1.386156 0.000000 9 H 3.392863 2.149318 1.082037 0.000000 10 H 2.152027 1.083023 2.143214 2.477795 0.000000 11 H 1.083349 2.151217 3.388666 4.288702 2.478732 12 H 2.150207 3.395792 3.866615 4.948579 4.290925 13 H 3.382004 3.867508 3.403383 4.294140 4.950514 14 O 5.002438 4.187570 2.805429 2.484966 4.841751 15 C 5.535250 5.443017 4.431140 4.789653 6.389231 16 C 5.905921 6.124047 5.327188 5.873574 7.130866 17 C 6.633972 6.911852 6.233755 6.772645 7.864002 18 C 6.996304 7.086339 6.375422 6.762417 7.928432 19 C 6.688539 6.508609 5.649364 5.846436 7.270463 20 C 5.969043 5.667726 4.633322 4.780222 6.473169 21 H 6.056952 5.507705 4.356470 4.261406 6.200758 22 H 7.261715 6.956973 6.118531 6.179946 7.601334 23 H 7.761250 7.898474 7.278706 7.664914 8.694147 24 H 7.174958 7.620753 7.058829 7.682918 8.592195 25 H 5.945242 6.318605 5.594126 6.238698 7.375716 26 O 6.537071 6.155857 4.879138 4.910157 7.022237 27 H 6.511928 5.932169 4.582469 4.412380 6.696444 28 H 5.192235 5.207096 4.211341 4.683416 6.223656 11 12 13 14 15 11 H 0.000000 12 H 2.476523 0.000000 13 H 4.272886 2.450687 0.000000 14 O 6.063154 5.728499 3.970048 0.000000 15 C 6.530071 5.158771 2.978847 3.375704 0.000000 16 C 6.797526 5.026843 3.004402 4.660762 1.394084 17 C 7.428295 5.708908 4.083860 5.757663 2.420532 18 C 7.787095 6.427002 4.921705 5.857083 2.798338 19 C 7.557209 6.532969 4.907326 4.896420 2.419412 20 C 6.939674 5.947048 4.055171 3.547512 1.397219 21 H 7.054310 6.385273 4.542806 2.969761 2.154884 22 H 8.094254 7.323704 5.841133 5.384468 3.398642 23 H 8.473847 7.155379 5.862742 6.883033 3.881713 24 H 7.882298 5.975270 4.575935 6.732331 3.398905 25 H 6.802932 4.770598 2.719761 5.009644 2.149592 26 O 7.610981 6.432574 4.056796 2.577470 2.426738 27 H 7.594692 6.720396 4.481613 1.943845 2.981666 28 H 6.202316 4.633511 2.205110 3.108973 2.141533 16 17 18 19 20 16 C 0.000000 17 C 1.392749 0.000000 18 C 2.411210 1.390926 0.000000 19 C 2.778863 2.407922 1.393520 0.000000 20 C 2.405614 2.781124 2.412383 1.389937 0.000000 21 H 3.391269 3.865283 3.391353 2.142922 1.084208 22 H 3.862336 3.391044 2.151503 1.083481 2.145144 23 H 3.394103 2.150104 1.083375 2.151892 3.394110 24 H 2.147735 1.083464 2.150262 3.392130 3.864565 25 H 1.084458 2.147095 3.391291 3.863285 3.390330 26 O 3.429823 4.608884 4.989230 4.359083 3.090524 27 H 4.174634 5.303955 5.509156 4.668925 3.335970 28 H 2.590203 3.980503 4.786715 4.559792 3.417072 21 22 23 24 25 21 H 0.000000 22 H 2.462109 0.000000 23 H 4.284584 2.480041 0.000000 24 H 4.948723 4.289574 2.479999 0.000000 25 H 4.290690 4.946761 4.286464 2.467366 0.000000 26 O 3.036155 5.096858 6.037829 5.471266 3.625103 27 H 2.954057 5.258268 6.547006 6.236756 4.465003 28 H 3.782676 5.517611 5.849348 4.649039 2.330407 26 27 28 26 O 0.000000 27 H 0.974312 0.000000 28 H 2.042361 2.691240 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687834 1.275257 -0.882982 2 6 0 0.615995 1.423788 -0.076004 3 6 0 1.630092 0.342009 -0.053521 4 6 0 1.600197 -0.734854 -0.947533 5 6 0 2.588333 -1.710518 -0.902348 6 6 0 3.609595 -1.625999 0.039400 7 6 0 3.646501 -0.558631 0.935805 8 6 0 2.666844 0.420803 0.886723 9 1 0 2.687029 1.255204 1.575324 10 1 0 4.440158 -0.493247 1.669817 11 1 0 4.376892 -2.389945 0.075250 12 1 0 2.561079 -2.536161 -1.602430 13 1 0 0.817221 -0.816441 -1.688377 14 8 0 0.772763 2.462620 0.549271 15 6 0 -1.601140 0.212789 -0.286328 16 6 0 -2.127277 -0.796134 -1.091761 17 6 0 -2.996097 -1.746257 -0.560565 18 6 0 -3.346586 -1.694430 0.784481 19 6 0 -2.827340 -0.686998 1.595260 20 6 0 -1.960330 0.260118 1.063103 21 1 0 -1.567205 1.042971 1.701931 22 1 0 -3.097102 -0.640674 2.643599 23 1 0 -4.021872 -2.432704 1.199981 24 1 0 -3.400558 -2.522392 -1.199252 25 1 0 -1.864189 -0.838102 -2.142986 26 8 0 -1.335997 2.537285 -0.930901 27 1 0 -0.857575 3.100238 -0.295701 28 1 0 -0.433727 0.986354 -1.906484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8136625 0.3796428 0.3138807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.9461451625 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.52D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001919 0.000893 -0.000602 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2150 2143. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1526 715. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.375392363 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173067 0.000021686 -0.000123266 2 6 0.000040526 -0.000043669 0.000046264 3 6 -0.000026148 0.000052261 0.000046405 4 6 0.000011766 -0.000021997 -0.000034787 5 6 -0.000022617 -0.000002281 -0.000017373 6 6 0.000001044 0.000014633 0.000010352 7 6 0.000007889 -0.000009387 0.000013188 8 6 -0.000010324 0.000001919 -0.000059977 9 1 0.000002460 0.000001870 0.000006876 10 1 -0.000009629 -0.000001373 -0.000000459 11 1 0.000000184 0.000002569 0.000002454 12 1 0.000004797 0.000000196 0.000008229 13 1 -0.000021430 -0.000007553 0.000008930 14 8 -0.000003324 0.000039280 0.000034423 15 6 0.000095278 -0.000070281 0.000000421 16 6 -0.000056159 0.000051144 0.000076910 17 6 0.000026343 -0.000012095 -0.000017234 18 6 0.000013744 0.000015044 0.000007038 19 6 -0.000001314 0.000013316 -0.000011444 20 6 -0.000011570 0.000000620 0.000009185 21 1 0.000021296 0.000003844 0.000004266 22 1 0.000000653 -0.000009101 -0.000003743 23 1 0.000000460 -0.000004666 -0.000002198 24 1 -0.000011281 0.000001796 -0.000001968 25 1 0.000068707 0.000023083 -0.000037952 26 8 -0.000017499 -0.000021383 -0.000024306 27 1 0.000039712 -0.000000285 0.000015715 28 1 0.000029503 -0.000039191 0.000044052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173067 RMS 0.000036231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112112 RMS 0.000024219 Search for a local minimum. Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -3.26D-06 DEPred=-2.23D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 4.1293D+00 1.1484D-01 Trust test= 1.46D+00 RLast= 3.83D-02 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 1 1 1 1 0 ITU= 1 -1 0 0 Eigenvalues --- 0.00104 0.00279 0.00530 0.01259 0.01440 Eigenvalues --- 0.01739 0.02022 0.02111 0.02129 0.02165 Eigenvalues --- 0.02173 0.02181 0.02188 0.02191 0.02200 Eigenvalues --- 0.02201 0.02203 0.02208 0.02216 0.02229 Eigenvalues --- 0.02239 0.02313 0.04041 0.06420 0.07261 Eigenvalues --- 0.08970 0.14009 0.15700 0.15837 0.15964 Eigenvalues --- 0.15994 0.15999 0.16001 0.16004 0.16034 Eigenvalues --- 0.16102 0.16129 0.17924 0.21622 0.21817 Eigenvalues --- 0.22001 0.22021 0.22086 0.23071 0.23534 Eigenvalues --- 0.23862 0.25567 0.26507 0.31570 0.32060 Eigenvalues --- 0.33357 0.34978 0.35515 0.35559 0.35570 Eigenvalues --- 0.35582 0.35585 0.35609 0.35621 0.35633 Eigenvalues --- 0.35733 0.35872 0.40166 0.42341 0.42381 Eigenvalues --- 0.42607 0.43609 0.44949 0.45949 0.46157 Eigenvalues --- 0.46807 0.46961 0.47003 0.47303 0.47715 Eigenvalues --- 0.50850 0.56277 0.95844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.97726134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50399 0.20332 -1.16600 0.62051 0.01773 RFO-DIIS coefs: 0.00034 -0.16108 -0.02701 0.00820 Iteration 1 RMS(Cart)= 0.03772266 RMS(Int)= 0.00035597 Iteration 2 RMS(Cart)= 0.00058962 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91119 0.00005 -0.00009 0.00017 0.00008 2.91127 R2 2.87770 -0.00011 -0.00011 -0.00090 -0.00101 2.87669 R3 2.68256 -0.00001 0.00059 -0.00007 0.00052 2.68309 R4 2.06628 0.00003 0.00021 0.00025 0.00046 2.06674 R5 2.80237 -0.00005 -0.00027 0.00009 -0.00018 2.80219 R6 2.31035 0.00004 0.00021 -0.00006 0.00015 2.31051 R7 2.64547 0.00002 0.00012 0.00005 0.00017 2.64564 R8 2.64907 -0.00004 0.00000 -0.00009 -0.00009 2.64898 R9 2.62555 -0.00001 -0.00015 0.00002 -0.00012 2.62542 R10 2.04279 -0.00000 -0.00013 -0.00001 -0.00014 2.04265 R11 2.63005 0.00001 0.00007 0.00003 0.00010 2.63016 R12 2.04627 0.00000 0.00000 0.00000 0.00000 2.04628 R13 2.63492 -0.00001 0.00006 -0.00008 -0.00003 2.63489 R14 2.04723 0.00000 0.00001 0.00000 0.00001 2.04724 R15 2.61946 0.00001 0.00003 -0.00003 0.00000 2.61946 R16 2.04662 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 R17 2.04475 0.00000 -0.00003 -0.00001 -0.00004 2.04472 R18 2.63444 -0.00009 -0.00010 -0.00016 -0.00025 2.63419 R19 2.64036 -0.00001 0.00022 -0.00008 0.00014 2.64050 R20 2.63191 -0.00001 0.00007 -0.00002 0.00006 2.63197 R21 2.04933 0.00007 0.00014 0.00014 0.00027 2.04960 R22 2.62847 0.00001 -0.00010 0.00006 -0.00004 2.62843 R23 2.04745 -0.00000 0.00000 -0.00002 -0.00002 2.04743 R24 2.63337 0.00001 0.00001 0.00008 0.00009 2.63346 R25 2.04728 0.00000 -0.00001 0.00002 0.00001 2.04729 R26 2.62660 -0.00001 -0.00014 0.00001 -0.00013 2.62647 R27 2.04748 -0.00000 -0.00000 -0.00002 -0.00002 2.04746 R28 2.04886 0.00000 0.00014 0.00004 0.00018 2.04903 R29 1.84118 0.00000 0.00029 -0.00015 0.00015 1.84133 A1 1.94940 -0.00002 0.00256 0.00111 0.00368 1.95308 A2 1.89484 0.00001 0.00019 -0.00031 -0.00012 1.89473 A3 1.89559 -0.00001 -0.00169 -0.00052 -0.00223 1.89337 A4 1.93870 0.00006 -0.00039 -0.00082 -0.00122 1.93748 A5 1.89841 -0.00004 0.00006 -0.00055 -0.00050 1.89792 A6 1.88537 0.00001 -0.00085 0.00111 0.00024 1.88561 A7 2.11341 -0.00005 -0.00057 0.00065 0.00008 2.11348 A8 2.04694 0.00006 0.00039 -0.00046 -0.00007 2.04687 A9 2.12280 -0.00001 0.00020 -0.00019 0.00001 2.12281 A10 2.13750 -0.00003 -0.00050 0.00045 -0.00005 2.13745 A11 2.06566 0.00001 0.00058 -0.00045 0.00012 2.06578 A12 2.07987 0.00002 -0.00004 -0.00001 -0.00005 2.07982 A13 2.09927 -0.00002 0.00011 -0.00008 0.00004 2.09931 A14 2.10736 0.00001 -0.00008 0.00015 0.00006 2.10742 A15 2.07650 0.00001 0.00000 -0.00007 -0.00008 2.07642 A16 2.09582 -0.00000 -0.00009 0.00005 -0.00003 2.09579 A17 2.09037 0.00001 0.00014 -0.00002 0.00011 2.09048 A18 2.09699 -0.00001 -0.00005 -0.00003 -0.00008 2.09692 A19 2.09546 0.00000 0.00005 -0.00003 0.00003 2.09549 A20 2.09357 -0.00000 -0.00003 0.00001 -0.00002 2.09355 A21 2.09415 -0.00000 -0.00002 0.00001 -0.00001 2.09414 A22 2.09373 -0.00000 -0.00001 -0.00001 -0.00003 2.09370 A23 2.09593 0.00000 -0.00011 0.00010 -0.00002 2.09591 A24 2.09353 -0.00000 0.00013 -0.00008 0.00004 2.09358 A25 2.10217 -0.00001 -0.00001 0.00007 0.00006 2.10223 A26 2.07600 0.00001 -0.00004 0.00001 -0.00003 2.07597 A27 2.10500 -0.00000 0.00005 -0.00007 -0.00003 2.10497 A28 2.10008 -0.00006 -0.00022 -0.00076 -0.00103 2.09905 A29 2.10477 0.00002 0.00033 0.00053 0.00081 2.10558 A30 2.07771 0.00005 -0.00012 0.00024 0.00009 2.07780 A31 2.10458 -0.00000 0.00008 -0.00005 0.00004 2.10462 A32 2.09035 -0.00004 -0.00018 -0.00037 -0.00055 2.08980 A33 2.08823 0.00004 0.00011 0.00041 0.00051 2.08874 A34 2.09508 -0.00002 -0.00011 -0.00008 -0.00019 2.09489 A35 2.09062 0.00002 0.00021 0.00004 0.00025 2.09087 A36 2.09748 -0.00000 -0.00010 0.00004 -0.00007 2.09741 A37 2.08941 0.00001 0.00019 0.00004 0.00023 2.08963 A38 2.09734 -0.00001 -0.00009 -0.00001 -0.00010 2.09724 A39 2.09644 -0.00001 -0.00010 -0.00003 -0.00013 2.09631 A40 2.09704 -0.00001 -0.00017 0.00002 -0.00016 2.09688 A41 2.09565 -0.00000 -0.00004 -0.00003 -0.00006 2.09559 A42 2.09049 0.00001 0.00021 0.00001 0.00022 2.09071 A43 2.10255 -0.00002 0.00014 -0.00017 -0.00002 2.10253 A44 2.09475 -0.00001 0.00020 0.00003 0.00023 2.09497 A45 2.08587 0.00003 -0.00034 0.00014 -0.00020 2.08567 A46 1.84156 -0.00004 -0.00051 -0.00017 -0.00068 1.84088 D1 1.19014 -0.00007 -0.00995 0.00035 -0.00961 1.18053 D2 -1.94249 -0.00007 -0.01154 -0.00054 -0.01209 -1.95458 D3 -2.94950 -0.00000 -0.00863 -0.00017 -0.00881 -2.95831 D4 0.20105 0.00000 -0.01022 -0.00106 -0.01129 0.18976 D5 -0.90352 0.00000 -0.01050 0.00068 -0.00981 -0.91333 D6 2.24704 0.00001 -0.01210 -0.00021 -0.01229 2.23474 D7 -2.25223 0.00002 -0.03684 0.00003 -0.03682 -2.28905 D8 0.92756 0.00002 -0.03314 0.00004 -0.03310 0.89446 D9 1.91263 -0.00002 -0.03861 0.00023 -0.03837 1.87425 D10 -1.19076 -0.00002 -0.03491 0.00024 -0.03466 -1.22542 D11 -0.16022 -0.00004 -0.03735 -0.00029 -0.03763 -0.19785 D12 3.01957 -0.00004 -0.03365 -0.00028 -0.03391 2.98566 D13 -0.18418 0.00001 0.00826 0.00010 0.00836 -0.17581 D14 1.96581 0.00003 0.01138 0.00075 0.01211 1.97792 D15 -2.23669 0.00002 0.01065 0.00028 0.01094 -2.22575 D16 0.22687 -0.00003 -0.02531 -0.00029 -0.02560 0.20127 D17 -2.93414 -0.00002 -0.02368 -0.00077 -0.02445 -2.95859 D18 -2.92407 -0.00003 -0.02365 0.00063 -0.02301 -2.94709 D19 0.19810 -0.00003 -0.02202 0.00016 -0.02186 0.17624 D20 3.12024 0.00000 0.00122 -0.00011 0.00111 3.12135 D21 -0.01052 -0.00001 -0.00116 -0.00021 -0.00137 -0.01188 D22 -0.00178 -0.00000 -0.00043 0.00038 -0.00005 -0.00184 D23 -3.13254 -0.00001 -0.00281 0.00028 -0.00253 -3.13507 D24 -3.12872 -0.00000 -0.00039 0.00015 -0.00024 -3.12896 D25 0.01766 -0.00000 -0.00082 -0.00005 -0.00087 0.01680 D26 -0.00588 0.00001 0.00118 -0.00031 0.00087 -0.00501 D27 3.14049 0.00000 0.00075 -0.00050 0.00025 3.14074 D28 0.00718 -0.00000 -0.00069 -0.00009 -0.00078 0.00640 D29 -3.13399 -0.00000 -0.00083 0.00001 -0.00082 -3.13481 D30 3.13813 0.00001 0.00165 0.00001 0.00166 3.13978 D31 -0.00304 0.00001 0.00151 0.00011 0.00161 -0.00143 D32 -0.00496 0.00001 0.00107 -0.00027 0.00080 -0.00416 D33 3.13750 0.00000 0.00059 0.00004 0.00063 3.13813 D34 3.13621 0.00000 0.00121 -0.00037 0.00084 3.13705 D35 -0.00452 0.00000 0.00073 -0.00007 0.00067 -0.00385 D36 -0.00269 -0.00000 -0.00032 0.00034 0.00002 -0.00267 D37 3.13994 -0.00001 -0.00015 0.00000 -0.00015 3.13979 D38 3.13804 -0.00000 0.00016 0.00003 0.00019 3.13823 D39 -0.00252 -0.00000 0.00033 -0.00031 0.00002 -0.00250 D40 0.00813 -0.00000 -0.00081 -0.00005 -0.00086 0.00727 D41 -3.13833 0.00000 -0.00037 0.00015 -0.00022 -3.13855 D42 -3.13450 -0.00000 -0.00098 0.00029 -0.00069 -3.13519 D43 0.00222 0.00000 -0.00054 0.00049 -0.00005 0.00217 D44 -3.10664 0.00000 0.00358 -0.00037 0.00319 -3.10344 D45 0.02698 -0.00001 0.00425 -0.00113 0.00311 0.03009 D46 -0.00266 0.00000 -0.00008 -0.00038 -0.00045 -0.00310 D47 3.13096 -0.00001 0.00059 -0.00113 -0.00054 3.13043 D48 3.10642 -0.00000 -0.00347 0.00033 -0.00315 3.10327 D49 -0.02856 -0.00001 -0.00442 0.00046 -0.00397 -0.03253 D50 0.00254 -0.00000 0.00018 0.00037 0.00055 0.00309 D51 -3.13244 -0.00001 -0.00077 0.00049 -0.00027 -3.13271 D52 0.00008 -0.00001 0.00011 -0.00002 0.00009 0.00017 D53 3.13725 -0.00001 0.00022 -0.00002 0.00021 3.13746 D54 -3.13355 0.00001 -0.00055 0.00074 0.00018 -3.13337 D55 0.00362 0.00001 -0.00044 0.00075 0.00030 0.00392 D56 0.00264 0.00000 -0.00025 0.00043 0.00018 0.00282 D57 -3.14109 0.00000 0.00002 0.00020 0.00022 -3.14087 D58 -3.13452 0.00001 -0.00037 0.00042 0.00006 -3.13446 D59 0.00494 0.00000 -0.00009 0.00019 0.00010 0.00504 D60 -0.00275 -0.00000 0.00036 -0.00044 -0.00008 -0.00283 D61 3.14074 0.00000 0.00072 -0.00040 0.00032 3.14106 D62 3.14097 0.00000 0.00009 -0.00020 -0.00012 3.14086 D63 0.00128 0.00000 0.00045 -0.00016 0.00028 0.00156 D64 0.00015 0.00000 -0.00033 0.00004 -0.00029 -0.00014 D65 3.13516 0.00000 0.00062 -0.00009 0.00053 3.13569 D66 3.13985 -0.00000 -0.00068 -0.00001 -0.00069 3.13916 D67 -0.00832 0.00000 0.00027 -0.00013 0.00013 -0.00819 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.141350 0.001800 NO RMS Displacement 0.037742 0.001200 NO Predicted change in Energy=-1.601740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383735 0.750758 -0.672429 2 6 0 0.611537 1.377500 0.716340 3 6 0 1.124680 0.567300 1.847323 4 6 0 1.647825 -0.719601 1.673434 5 6 0 2.138541 -1.429383 2.762287 6 6 0 2.105189 -0.866097 4.034590 7 6 0 1.583687 0.413909 4.218319 8 6 0 1.100953 1.127197 3.132214 9 1 0 0.696584 2.122333 3.262403 10 1 0 1.556014 0.851937 5.208420 11 1 0 2.485449 -1.422698 4.882678 12 1 0 2.547111 -2.421674 2.617449 13 1 0 1.684111 -1.173574 0.693133 14 8 0 0.345558 2.563802 0.846188 15 6 0 -0.755602 -0.258739 -0.659908 16 6 0 -0.581957 -1.521201 -1.224837 17 6 0 -1.633654 -2.433723 -1.257537 18 6 0 -2.871017 -2.089146 -0.723862 19 6 0 -3.053536 -0.827643 -0.160545 20 6 0 -2.002577 0.081328 -0.129026 21 1 0 -2.157697 1.061986 0.306816 22 1 0 -4.015222 -0.553243 0.256310 23 1 0 -3.690395 -2.797506 -0.747535 24 1 0 -1.485648 -3.410119 -1.703203 25 1 0 0.378293 -1.793098 -1.649518 26 8 0 0.130105 1.793092 -1.602550 27 1 0 0.011588 2.597511 -1.065616 28 1 0 1.301846 0.240699 -0.977441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540577 0.000000 3 C 2.632833 1.482857 0.000000 4 C 3.043510 2.527400 1.400011 0.000000 5 C 4.430534 3.794236 2.419052 1.389314 0.000000 6 C 5.266275 4.274987 2.792877 2.409502 1.391819 7 C 5.047055 3.759979 2.419884 2.786647 2.413632 8 C 3.889912 2.477625 1.401781 2.416147 2.783798 9 H 4.178755 2.654138 2.145657 3.392089 3.865753 10 H 5.997404 4.620286 3.400594 3.869662 3.395192 11 H 6.324581 5.358267 3.876230 3.390458 2.148592 12 H 5.056463 4.668446 3.398583 2.144046 1.082843 13 H 2.694214 2.767477 2.162350 1.080925 2.133856 14 O 2.365329 1.222669 2.365444 3.627805 4.778258 15 C 1.522278 2.537795 3.240989 3.381323 4.632266 16 C 2.529726 3.687148 4.088106 3.743590 4.827701 17 C 3.814857 4.843810 5.123935 4.721961 5.603315 18 C 4.319850 5.120546 5.443647 5.295528 6.138745 19 C 3.816832 4.366273 4.840960 5.047568 5.988547 20 C 2.537303 3.037811 3.731201 4.149191 5.271697 21 H 2.741288 2.817076 3.659491 4.418562 5.540209 22 H 4.681218 5.034511 5.495957 5.840036 6.701965 23 H 5.403180 6.170918 6.421850 6.218953 6.940252 24 H 4.676535 5.759658 5.936322 5.334719 6.082652 25 H 2.725057 3.962875 4.284446 3.715659 4.763904 26 O 1.419829 2.404526 3.793860 4.398769 5.785323 27 H 1.924470 2.241369 3.721015 4.602488 5.949172 28 H 1.093673 2.153540 2.849097 2.840602 4.180287 6 7 8 9 10 6 C 0.000000 7 C 1.394323 0.000000 8 C 2.407487 1.386159 0.000000 9 H 3.392810 2.149288 1.082017 0.000000 10 H 2.152002 1.083021 2.143241 2.477803 0.000000 11 H 1.083354 2.151203 3.388646 4.288657 2.478695 12 H 2.150211 3.395807 3.866632 4.948577 4.290914 13 H 3.381891 3.867444 3.403341 4.294107 4.950447 14 O 5.002641 4.186439 2.803635 2.481171 4.839913 15 C 5.530943 5.451773 4.443850 4.812782 6.404252 16 C 5.942347 6.169491 5.369365 5.919909 7.182583 17 C 6.666560 6.960266 6.279183 6.827703 7.923267 18 C 6.992949 7.108785 6.402400 6.808424 7.964957 19 C 6.649292 6.497672 5.650083 5.872166 7.272876 20 C 5.925121 5.645468 4.621842 4.790925 6.461094 21 H 5.982140 5.451405 4.313459 4.243436 6.153169 22 H 7.199494 6.926809 6.104912 6.196484 7.585288 23 H 7.758083 7.923941 7.308403 7.715569 8.735940 24 H 7.231074 7.688201 7.117513 7.747736 8.671065 25 H 6.012536 6.383994 5.649365 6.289585 7.444096 26 O 6.538318 6.156100 4.878929 4.908876 7.021987 27 H 6.510903 5.929552 4.579336 4.407581 6.692967 28 H 5.195269 5.206281 4.208979 4.677945 6.221181 11 12 13 14 15 11 H 0.000000 12 H 2.476493 0.000000 13 H 4.272762 2.450615 0.000000 14 O 6.063380 5.730548 3.972798 0.000000 15 C 6.525295 5.131011 2.935957 3.383433 0.000000 16 C 6.835234 5.036375 2.989066 4.672973 1.393954 17 C 7.462669 5.700391 4.049772 5.772192 2.420474 18 C 7.782620 6.374248 4.857503 5.870377 2.798117 19 C 7.514556 6.451777 4.826358 4.906042 2.419403 20 C 6.893595 5.874334 3.980250 3.553513 1.397293 21 H 6.976459 6.293658 4.461665 2.968612 2.155166 22 H 8.026080 7.220127 5.749610 5.392618 3.398722 23 H 8.469383 7.097242 5.796377 6.897282 3.881498 24 H 7.943128 5.992345 4.559817 6.748366 3.398915 25 H 6.873637 4.827617 2.752633 5.021175 2.149257 26 O 7.612302 6.435415 4.060321 2.576186 2.425502 27 H 7.593700 6.722058 4.484597 1.941048 2.985187 28 H 6.205546 4.643507 2.221962 3.104339 2.140878 16 17 18 19 20 16 C 0.000000 17 C 1.392779 0.000000 18 C 2.411085 1.390903 0.000000 19 C 2.778928 2.408101 1.393566 0.000000 20 C 2.405631 2.781209 2.412255 1.389869 0.000000 21 H 3.391426 3.865463 3.391276 2.142814 1.084302 22 H 3.862389 3.391137 2.151497 1.083469 2.145205 23 H 3.393989 2.150029 1.083382 2.151861 3.393961 24 H 2.147907 1.083453 2.150192 3.392233 3.864641 25 H 1.084603 2.147552 3.391534 3.863495 3.390267 26 O 3.410900 4.593021 4.985037 4.368432 3.106403 27 H 4.164304 5.296883 5.512799 4.684636 3.356373 28 H 2.591179 3.980973 4.785944 4.558291 3.415321 21 22 23 24 25 21 H 0.000000 22 H 2.462096 0.000000 23 H 4.284449 2.479907 0.000000 24 H 4.948894 4.289543 2.479819 0.000000 25 H 4.290687 4.946959 4.286798 2.468181 0.000000 26 O 3.068262 5.113158 6.033313 5.449238 3.595075 27 H 2.991187 5.281092 6.550730 6.224134 4.444419 28 H 3.780511 5.515768 5.848591 4.650303 2.332588 26 27 28 26 O 0.000000 27 H 0.974389 0.000000 28 H 2.042954 2.688327 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686087 1.284794 -0.869286 2 6 0 0.624689 1.424680 -0.071994 3 6 0 1.631888 0.336472 -0.057199 4 6 0 1.571497 -0.755404 -0.931379 5 6 0 2.553284 -1.737702 -0.894245 6 6 0 3.599246 -1.644393 0.019219 7 6 0 3.666650 -0.562127 0.895744 8 6 0 2.692665 0.423334 0.855050 9 1 0 2.736267 1.269124 1.528472 10 1 0 4.479464 -0.489987 1.607828 11 1 0 4.361951 -2.413207 0.048552 12 1 0 2.501933 -2.575449 -1.578418 13 1 0 0.768235 -0.844898 -1.649125 14 8 0 0.793975 2.463525 0.550148 15 6 0 -1.599468 0.220089 -0.278129 16 6 0 -2.168332 -0.752273 -1.099112 17 6 0 -3.040703 -1.702035 -0.573039 18 6 0 -3.351794 -1.686165 0.782535 19 6 0 -2.789929 -0.715060 1.609148 20 6 0 -1.919626 0.231704 1.081942 21 1 0 -1.492743 0.985966 1.733533 22 1 0 -3.028820 -0.697262 2.665803 23 1 0 -4.029585 -2.424316 1.194175 24 1 0 -3.478572 -2.449711 -1.223519 25 1 0 -1.935704 -0.765229 -2.158395 26 8 0 -1.332184 2.548677 -0.902067 27 1 0 -0.842104 3.107597 -0.272097 28 1 0 -0.438532 1.004264 -1.896973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8154502 0.3798625 0.3134435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0955779335 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 -0.003250 -0.003469 0.002747 Ang= -0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14204928. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 5.75D-15 for 1402 246. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1779 460. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.375385562 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043491 -0.000012960 -0.000057963 2 6 -0.000000281 -0.000027943 0.000039004 3 6 0.000031209 -0.000001005 0.000025579 4 6 0.000020918 0.000006375 0.000007259 5 6 0.000002560 0.000015017 0.000011185 6 6 -0.000003338 0.000009567 0.000009557 7 6 0.000002936 -0.000027523 0.000015856 8 6 -0.000009308 0.000018329 -0.000021248 9 1 0.000006805 0.000006963 0.000007915 10 1 -0.000002440 0.000002981 0.000000256 11 1 -0.000005387 -0.000002192 0.000001933 12 1 -0.000000639 0.000000907 0.000000708 13 1 -0.000027090 -0.000012712 -0.000053976 14 8 0.000035323 0.000000559 0.000006312 15 6 -0.000194789 0.000195036 0.000009657 16 6 0.000050482 -0.000099377 -0.000011205 17 6 0.000056346 0.000051167 -0.000030460 18 6 -0.000051229 0.000033944 0.000015389 19 6 -0.000017853 -0.000080407 -0.000016392 20 6 0.000008985 0.000008948 0.000003927 21 1 -0.000000571 -0.000035231 -0.000040785 22 1 -0.000002828 0.000004201 -0.000007587 23 1 0.000002092 -0.000006123 0.000005486 24 1 0.000006334 -0.000003007 0.000005251 25 1 0.000009522 -0.000027576 0.000068848 26 8 -0.000001537 -0.000059066 -0.000020286 27 1 0.000021839 0.000019816 0.000009084 28 1 0.000105431 0.000021310 0.000016696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195036 RMS 0.000042209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212965 RMS 0.000044979 Search for a local minimum. Step number 25 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= 6.80D-06 DEPred=-1.60D-06 R=-4.25D+00 Trust test=-4.25D+00 RLast= 1.05D-01 DXMaxT set to 1.23D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 1 1 1 1 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00136 0.00257 0.00453 0.01273 0.01404 Eigenvalues --- 0.01740 0.02016 0.02081 0.02118 0.02167 Eigenvalues --- 0.02179 0.02182 0.02187 0.02190 0.02200 Eigenvalues --- 0.02201 0.02205 0.02208 0.02216 0.02227 Eigenvalues --- 0.02234 0.02309 0.04123 0.06253 0.07495 Eigenvalues --- 0.08883 0.14091 0.15716 0.15851 0.15926 Eigenvalues --- 0.15994 0.15998 0.16001 0.16008 0.16029 Eigenvalues --- 0.16089 0.16110 0.17953 0.21554 0.21818 Eigenvalues --- 0.21995 0.22084 0.22212 0.23134 0.23508 Eigenvalues --- 0.23839 0.25566 0.26533 0.31188 0.31902 Eigenvalues --- 0.33221 0.35097 0.35558 0.35570 0.35574 Eigenvalues --- 0.35583 0.35585 0.35613 0.35632 0.35643 Eigenvalues --- 0.35729 0.35869 0.40235 0.42251 0.42447 Eigenvalues --- 0.42603 0.44088 0.45051 0.45743 0.46158 Eigenvalues --- 0.46792 0.46950 0.46985 0.47395 0.47723 Eigenvalues --- 0.51599 0.57921 0.96017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.00013843D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31824 0.47813 0.00000 0.20363 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02040561 RMS(Int)= 0.00012432 Iteration 2 RMS(Cart)= 0.00020644 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91127 0.00003 -0.00009 0.00050 0.00041 2.91168 R2 2.87669 0.00008 0.00015 0.00045 0.00060 2.87728 R3 2.68309 -0.00002 0.00013 -0.00092 -0.00079 2.68229 R4 2.06674 0.00007 -0.00036 0.00038 0.00002 2.06676 R5 2.80219 -0.00000 0.00049 -0.00057 -0.00008 2.80211 R6 2.31051 -0.00001 -0.00028 0.00024 -0.00004 2.31047 R7 2.64564 -0.00001 -0.00016 0.00022 0.00005 2.64569 R8 2.64898 0.00000 0.00005 -0.00014 -0.00009 2.64889 R9 2.62542 -0.00000 0.00009 -0.00008 0.00001 2.62543 R10 2.04265 0.00006 0.00012 -0.00008 0.00004 2.04269 R11 2.63016 0.00000 -0.00005 0.00003 -0.00001 2.63014 R12 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R13 2.63489 -0.00000 -0.00005 0.00003 -0.00002 2.63487 R14 2.04724 0.00000 -0.00001 0.00002 0.00000 2.04724 R15 2.61946 0.00003 0.00008 -0.00003 0.00005 2.61951 R16 2.04661 -0.00000 0.00001 -0.00002 -0.00001 2.04661 R17 2.04472 0.00000 0.00001 0.00002 0.00003 2.04475 R18 2.63419 0.00007 0.00024 -0.00022 0.00001 2.63420 R19 2.64050 0.00000 0.00008 -0.00027 -0.00019 2.64031 R20 2.63197 -0.00005 0.00013 -0.00027 -0.00014 2.63183 R21 2.04960 -0.00001 -0.00031 0.00030 -0.00001 2.04959 R22 2.62843 0.00003 -0.00013 0.00022 0.00009 2.62852 R23 2.04743 0.00000 0.00002 -0.00002 -0.00000 2.04743 R24 2.63346 -0.00004 0.00011 -0.00022 -0.00012 2.63334 R25 2.04729 0.00000 -0.00002 0.00003 0.00002 2.04731 R26 2.62647 0.00006 -0.00010 0.00026 0.00017 2.62664 R27 2.04746 0.00000 0.00001 -0.00001 0.00000 2.04746 R28 2.04903 -0.00005 -0.00007 -0.00009 -0.00016 2.04887 R29 1.84133 0.00002 -0.00008 0.00002 -0.00006 1.84127 A1 1.95308 0.00007 -0.00214 0.00075 -0.00139 1.95169 A2 1.89473 0.00008 0.00019 -0.00014 0.00005 1.89478 A3 1.89337 -0.00013 0.00121 -0.00120 0.00002 1.89338 A4 1.93748 -0.00006 0.00106 -0.00018 0.00088 1.93836 A5 1.89792 0.00005 0.00001 0.00010 0.00011 1.89803 A6 1.88561 -0.00000 -0.00027 0.00065 0.00037 1.88598 A7 2.11348 -0.00016 0.00004 -0.00010 -0.00006 2.11342 A8 2.04687 0.00010 0.00026 -0.00023 0.00003 2.04690 A9 2.12281 0.00006 -0.00031 0.00034 0.00003 2.12285 A10 2.13745 -0.00012 0.00047 -0.00078 -0.00032 2.13713 A11 2.06578 0.00010 -0.00050 0.00070 0.00019 2.06597 A12 2.07982 0.00002 0.00002 0.00008 0.00010 2.07992 A13 2.09931 -0.00000 -0.00009 0.00003 -0.00006 2.09925 A14 2.10742 -0.00002 0.00014 -0.00022 -0.00008 2.10735 A15 2.07642 0.00003 -0.00007 0.00020 0.00013 2.07655 A16 2.09579 0.00000 0.00012 -0.00014 -0.00001 2.09578 A17 2.09048 -0.00000 -0.00016 0.00020 0.00004 2.09052 A18 2.09692 0.00000 0.00004 -0.00006 -0.00002 2.09689 A19 2.09549 0.00000 -0.00006 0.00008 0.00002 2.09551 A20 2.09355 -0.00001 -0.00002 0.00003 0.00001 2.09356 A21 2.09414 0.00000 0.00008 -0.00011 -0.00003 2.09411 A22 2.09370 0.00001 -0.00004 0.00006 0.00003 2.09373 A23 2.09591 -0.00000 0.00012 -0.00015 -0.00004 2.09587 A24 2.09358 -0.00000 -0.00008 0.00009 0.00001 2.09359 A25 2.10223 -0.00003 0.00002 -0.00011 -0.00009 2.10215 A26 2.07597 0.00002 0.00008 0.00006 0.00013 2.07610 A27 2.10497 0.00000 -0.00010 0.00006 -0.00005 2.10493 A28 2.09905 -0.00019 0.00089 -0.00072 0.00017 2.09922 A29 2.10558 0.00021 -0.00063 0.00047 -0.00016 2.10543 A30 2.07780 -0.00003 -0.00018 0.00025 0.00007 2.07788 A31 2.10462 0.00001 0.00004 -0.00003 0.00000 2.10462 A32 2.08980 -0.00000 0.00028 -0.00010 0.00017 2.08997 A33 2.08874 -0.00001 -0.00031 0.00014 -0.00018 2.08856 A34 2.09489 0.00002 0.00005 -0.00003 0.00002 2.09491 A35 2.09087 -0.00001 -0.00009 0.00010 0.00002 2.09089 A36 2.09741 -0.00000 0.00003 -0.00007 -0.00004 2.09737 A37 2.08963 -0.00001 -0.00009 0.00002 -0.00007 2.08956 A38 2.09724 0.00000 0.00008 -0.00011 -0.00003 2.09721 A39 2.09631 0.00001 0.00001 0.00009 0.00010 2.09640 A40 2.09688 0.00001 0.00010 -0.00003 0.00007 2.09695 A41 2.09559 -0.00001 -0.00004 0.00002 -0.00002 2.09557 A42 2.09071 -0.00001 -0.00007 0.00001 -0.00005 2.09066 A43 2.10253 -0.00000 0.00007 -0.00016 -0.00009 2.10244 A44 2.09497 0.00001 -0.00015 -0.00009 -0.00024 2.09473 A45 2.08567 -0.00000 0.00008 0.00025 0.00033 2.08600 A46 1.84088 -0.00000 0.00083 -0.00057 0.00027 1.84114 D1 1.18053 0.00005 0.00440 0.00006 0.00446 1.18500 D2 -1.95458 -0.00001 0.00637 -0.00209 0.00428 -1.95030 D3 -2.95831 0.00007 0.00447 0.00022 0.00469 -2.95362 D4 0.18976 0.00001 0.00644 -0.00192 0.00451 0.19428 D5 -0.91333 0.00003 0.00492 0.00025 0.00517 -0.90815 D6 2.23474 -0.00002 0.00689 -0.00189 0.00499 2.23974 D7 -2.28905 0.00014 0.02464 0.00089 0.02553 -2.26352 D8 0.89446 0.00013 0.02217 0.00087 0.02305 0.91751 D9 1.87425 0.00003 0.02513 0.00068 0.02581 1.90007 D10 -1.22542 0.00002 0.02267 0.00066 0.02333 -1.20209 D11 -0.19785 0.00005 0.02483 -0.00007 0.02476 -0.17310 D12 2.98566 0.00003 0.02236 -0.00008 0.02228 3.00793 D13 -0.17581 -0.00006 -0.00416 0.00296 -0.00121 -0.17702 D14 1.97792 0.00004 -0.00603 0.00368 -0.00234 1.97558 D15 -2.22575 0.00006 -0.00556 0.00410 -0.00146 -2.22721 D16 0.20127 -0.00003 0.02478 -0.01816 0.00662 0.20789 D17 -2.95859 -0.00004 0.02411 -0.01869 0.00541 -2.95318 D18 -2.94709 0.00003 0.02273 -0.01592 0.00681 -2.94028 D19 0.17624 0.00002 0.02205 -0.01645 0.00560 0.18184 D20 3.12135 -0.00001 -0.00082 -0.00041 -0.00123 3.12012 D21 -0.01188 -0.00002 0.00157 -0.00242 -0.00085 -0.01273 D22 -0.00184 -0.00000 -0.00014 0.00012 -0.00002 -0.00185 D23 -3.13507 -0.00001 0.00226 -0.00189 0.00036 -3.13470 D24 -3.12896 0.00001 -0.00018 0.00107 0.00089 -3.12807 D25 0.01680 0.00001 0.00044 0.00042 0.00085 0.01765 D26 -0.00501 -0.00000 -0.00083 0.00055 -0.00028 -0.00530 D27 3.14074 -0.00001 -0.00021 -0.00010 -0.00031 3.14042 D28 0.00640 0.00000 0.00098 -0.00075 0.00023 0.00663 D29 -3.13481 0.00000 0.00098 -0.00067 0.00032 -3.13449 D30 3.13978 0.00001 -0.00138 0.00123 -0.00015 3.13963 D31 -0.00143 0.00001 -0.00137 0.00131 -0.00006 -0.00149 D32 -0.00416 -0.00000 -0.00085 0.00071 -0.00014 -0.00431 D33 3.13813 -0.00000 -0.00075 0.00069 -0.00005 3.13807 D34 3.13705 0.00000 -0.00086 0.00063 -0.00024 3.13681 D35 -0.00385 0.00000 -0.00075 0.00061 -0.00015 -0.00399 D36 -0.00267 -0.00000 -0.00012 -0.00004 -0.00016 -0.00282 D37 3.13979 0.00000 -0.00011 0.00017 0.00006 3.13985 D38 3.13823 -0.00000 -0.00022 -0.00002 -0.00024 3.13798 D39 -0.00250 0.00000 -0.00022 0.00019 -0.00003 -0.00253 D40 0.00727 0.00000 0.00096 -0.00059 0.00037 0.00764 D41 -3.13855 0.00001 0.00033 0.00007 0.00040 -3.13815 D42 -3.13519 -0.00000 0.00096 -0.00080 0.00015 -3.13504 D43 0.00217 0.00000 0.00033 -0.00014 0.00019 0.00236 D44 -3.10344 -0.00000 -0.00237 0.00066 -0.00171 -3.10515 D45 0.03009 0.00002 -0.00252 0.00064 -0.00188 0.02821 D46 -0.00310 0.00002 0.00005 0.00068 0.00073 -0.00237 D47 3.13043 0.00005 -0.00010 0.00066 0.00055 3.13098 D48 3.10327 -0.00000 0.00239 -0.00058 0.00182 3.10509 D49 -0.03253 0.00001 0.00289 -0.00053 0.00237 -0.03016 D50 0.00309 -0.00002 -0.00007 -0.00057 -0.00063 0.00246 D51 -3.13271 0.00000 0.00043 -0.00052 -0.00008 -3.13279 D52 0.00017 -0.00001 0.00001 -0.00046 -0.00045 -0.00028 D53 3.13746 0.00001 -0.00008 -0.00036 -0.00044 3.13702 D54 -3.13337 -0.00004 0.00016 -0.00043 -0.00027 -3.13364 D55 0.00392 -0.00002 0.00007 -0.00033 -0.00026 0.00366 D56 0.00282 -0.00000 -0.00005 0.00011 0.00006 0.00287 D57 -3.14087 0.00001 -0.00016 0.00016 -0.00001 -3.14088 D58 -3.13446 -0.00002 0.00004 0.00001 0.00005 -3.13441 D59 0.00504 -0.00001 -0.00007 0.00006 -0.00002 0.00502 D60 -0.00283 0.00001 0.00003 0.00001 0.00004 -0.00279 D61 3.14106 0.00000 -0.00031 0.00012 -0.00019 3.14087 D62 3.14086 -0.00001 0.00014 -0.00004 0.00010 3.14096 D63 0.00156 -0.00001 -0.00020 0.00007 -0.00013 0.00143 D64 -0.00014 0.00000 0.00003 0.00023 0.00026 0.00011 D65 3.13569 -0.00001 -0.00047 0.00018 -0.00029 3.13540 D66 3.13916 0.00001 0.00037 0.00011 0.00049 3.13964 D67 -0.00819 -0.00001 -0.00013 0.00006 -0.00006 -0.00826 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.086614 0.001800 NO RMS Displacement 0.020417 0.001200 NO Predicted change in Energy=-4.953912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380232 0.753661 -0.670886 2 6 0 0.608050 1.376815 0.719733 3 6 0 1.125437 0.564647 1.847309 4 6 0 1.659507 -0.716905 1.667019 5 6 0 2.155166 -1.428321 2.752569 6 6 0 2.115676 -0.872193 4.027835 7 6 0 1.583206 0.402354 4.217872 8 6 0 1.095800 1.117523 3.135060 9 1 0 0.683263 2.108660 3.270184 10 1 0 1.550838 0.834766 5.210293 11 1 0 2.499766 -1.430083 4.873347 12 1 0 2.572454 -2.416254 2.602861 13 1 0 1.700751 -1.165097 0.684235 14 8 0 0.338622 2.561858 0.853717 15 6 0 -0.760441 -0.254813 -0.659261 16 6 0 -0.579164 -1.527162 -1.199067 17 6 0 -1.630668 -2.439822 -1.230972 18 6 0 -2.875458 -2.085718 -0.721213 19 6 0 -3.065387 -0.814560 -0.182749 20 6 0 -2.014531 0.094692 -0.152060 21 1 0 -2.175177 1.082950 0.263955 22 1 0 -4.032869 -0.532616 0.215239 23 1 0 -3.694732 -2.794230 -0.744341 24 1 0 -1.476761 -3.423877 -1.657369 25 1 0 0.386954 -1.806906 -1.604910 26 8 0 0.128137 1.798195 -1.598312 27 1 0 0.009015 2.601327 -1.059644 28 1 0 1.297815 0.243015 -0.976545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540793 0.000000 3 C 2.632938 1.482813 0.000000 4 C 3.043832 2.527168 1.400039 0.000000 5 C 4.430743 3.794046 2.419041 1.389320 0.000000 6 C 5.266227 4.274870 2.792808 2.409493 1.391813 7 C 5.046833 3.759984 2.419806 2.786649 2.413633 8 C 3.889686 2.477688 1.401732 2.416203 2.783860 9 H 4.178502 2.654440 2.145709 3.392198 3.865832 10 H 5.997096 4.620368 3.400528 3.869662 3.395171 11 H 6.324530 5.358150 3.876162 3.390457 2.148593 12 H 5.056839 4.668236 3.398600 2.144075 1.082844 13 H 2.694766 2.767052 2.162346 1.080944 2.133959 14 O 2.365528 1.222649 2.365408 3.627187 4.777761 15 C 1.522594 2.537046 3.242058 3.388400 4.638800 16 C 2.530133 3.677547 4.069611 3.725938 4.806428 17 C 3.815200 4.835683 5.108695 4.710844 5.587869 18 C 4.320200 5.118622 5.443243 5.305018 6.148700 19 C 3.817052 4.371583 4.856578 5.075017 6.020545 20 C 2.537383 3.046604 3.752030 4.179270 5.304980 21 H 2.740890 2.835568 3.697256 4.462384 5.590309 22 H 4.681366 5.043667 5.520485 5.877481 6.747749 23 H 5.403542 6.168879 6.421271 6.228789 6.950927 24 H 4.676901 5.748365 5.912912 5.311820 6.051503 25 H 2.725610 3.948282 4.252932 3.676005 4.717788 26 O 1.419409 2.404415 3.793225 4.396955 5.783548 27 H 1.924267 2.241530 3.720866 4.601030 5.947857 28 H 1.093684 2.153749 2.847334 2.835612 4.175489 6 7 8 9 10 6 C 0.000000 7 C 1.394312 0.000000 8 C 2.407522 1.386187 0.000000 9 H 3.392834 2.149300 1.082034 0.000000 10 H 2.151966 1.083018 2.143269 2.477805 0.000000 11 H 1.083355 2.151175 3.388666 4.288649 2.478616 12 H 2.150191 3.395795 3.866693 4.948657 4.290866 13 H 3.381954 3.867468 3.403360 4.294170 4.950467 14 O 5.002564 4.186883 2.804273 2.482635 4.840668 15 C 5.533721 5.450777 4.441374 4.807371 6.401629 16 C 5.917064 6.143460 5.346449 5.898061 7.155103 17 C 6.644367 6.935190 6.257042 6.804658 7.895239 18 C 6.995536 7.103854 6.395505 6.796216 7.956386 19 C 6.676507 6.515808 5.661826 5.875401 7.287984 20 C 5.955250 5.668745 4.639558 4.800616 6.481851 21 H 6.033307 5.497464 4.352440 4.273193 6.197664 22 H 7.242638 6.959565 6.127933 6.208940 7.615647 23 H 7.760717 7.918228 7.300737 7.702050 8.726012 24 H 7.192930 7.649961 7.085885 7.717218 8.629437 25 H 5.965734 6.341659 5.614451 6.259872 7.401354 26 O 6.537187 6.155778 4.878986 4.909868 7.022064 27 H 6.510438 5.930071 4.580210 4.409619 6.694032 28 H 5.191956 5.204691 4.208428 4.678996 6.220221 11 12 13 14 15 11 H 0.000000 12 H 2.476474 0.000000 13 H 4.272856 2.450792 0.000000 14 O 6.063296 5.729844 3.971690 0.000000 15 C 6.528396 5.140180 2.948062 3.380929 0.000000 16 C 6.809070 5.017752 2.979250 4.666513 1.393960 17 C 7.439273 5.689031 4.048617 5.765487 2.420416 18 C 7.786013 6.390498 4.874887 5.866062 2.798097 19 C 7.544130 6.489244 4.857017 4.905277 2.419329 20 C 6.925210 5.910573 4.011208 3.554691 1.397194 21 H 7.029717 6.344675 4.500353 2.975597 2.154859 22 H 8.073335 7.271803 5.787434 5.393826 3.398634 23 H 8.472964 7.115072 5.814305 6.892708 3.881487 24 H 7.901787 5.963305 4.547723 6.740193 3.398868 25 H 6.824499 4.780487 2.716279 5.013311 2.149362 26 O 7.611095 6.433204 4.057616 2.576807 2.426156 27 H 7.593187 6.720214 4.482080 1.941945 2.984946 28 H 6.202030 4.637732 2.214347 3.105953 2.141243 16 17 18 19 20 16 C 0.000000 17 C 1.392705 0.000000 18 C 2.411078 1.390951 0.000000 19 C 2.778849 2.408041 1.393505 0.000000 20 C 2.405601 2.781217 2.412327 1.389957 0.000000 21 H 3.391220 3.865387 3.391372 2.143026 1.084218 22 H 3.862313 3.391096 2.151434 1.083471 2.145253 23 H 3.393965 2.150064 1.083390 2.151872 3.394075 24 H 2.147848 1.083452 2.150213 3.392163 3.864646 25 H 1.084596 2.147373 3.391458 3.863411 3.390277 26 O 3.423109 4.603164 4.987551 4.362213 3.095900 27 H 4.172507 5.303875 5.513901 4.678587 3.346889 28 H 2.589613 3.979744 4.785854 4.559178 3.416638 21 22 23 24 25 21 H 0.000000 22 H 2.462406 0.000000 23 H 4.284651 2.479925 0.000000 24 H 4.948814 4.289492 2.479813 0.000000 25 H 4.290505 4.946877 4.286671 2.467951 0.000000 26 O 3.047109 5.102511 6.036055 5.463445 3.614385 27 H 2.971209 5.271029 6.552037 6.234412 4.457877 28 H 3.782328 5.517078 5.848444 4.648429 2.329525 26 27 28 26 O 0.000000 27 H 0.974358 0.000000 28 H 2.042872 2.688781 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686103 1.279021 -0.877420 2 6 0 0.621310 1.423888 -0.075093 3 6 0 1.631125 0.338270 -0.054133 4 6 0 1.580895 -0.751417 -0.931727 5 6 0 2.565499 -1.730699 -0.889641 6 6 0 3.603917 -1.636672 0.032307 7 6 0 3.661059 -0.556638 0.912289 8 6 0 2.684478 0.426066 0.866514 9 1 0 2.720425 1.270299 1.542367 10 1 0 4.468052 -0.483975 1.630905 11 1 0 4.368806 -2.403157 0.065521 12 1 0 2.522299 -2.566612 -1.576617 13 1 0 0.783605 -0.841212 -1.656093 14 8 0 0.785589 2.464469 0.545450 15 6 0 -1.600607 0.216953 -0.282452 16 6 0 -2.141418 -0.779347 -1.093645 17 6 0 -3.012924 -1.728300 -0.564879 18 6 0 -3.350951 -1.687991 0.783772 19 6 0 -2.816864 -0.693214 1.600489 20 6 0 -1.947355 0.252884 1.070554 21 1 0 -1.542318 1.025861 1.713966 22 1 0 -3.076916 -0.656170 2.651637 23 1 0 -4.028174 -2.425516 1.197486 24 1 0 -3.429160 -2.494548 -1.207902 25 1 0 -1.887666 -0.811850 -2.147638 26 8 0 -1.332039 2.542198 -0.920682 27 1 0 -0.845703 3.104850 -0.291180 28 1 0 -0.434025 0.991859 -1.902183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8148204 0.3798572 0.3134462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0246769133 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.002971 0.001937 -0.001190 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1734 166. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1973 347. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393320 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010329 -0.000083206 0.000061039 2 6 -0.000027648 -0.000001746 -0.000001148 3 6 0.000038553 -0.000049457 -0.000032839 4 6 -0.000008721 0.000012934 0.000030771 5 6 -0.000002333 0.000004634 0.000008701 6 6 -0.000000658 0.000004106 0.000009474 7 6 0.000001340 -0.000005997 0.000006604 8 6 -0.000009021 0.000014840 0.000021528 9 1 0.000002135 -0.000003418 -0.000002125 10 1 -0.000006842 0.000006452 0.000000351 11 1 -0.000005530 -0.000002697 -0.000000340 12 1 -0.000003424 0.000000426 -0.000001170 13 1 0.000020097 -0.000011638 0.000018770 14 8 0.000004900 0.000002718 -0.000013240 15 6 0.000043458 0.000084120 -0.000005498 16 6 0.000004318 -0.000047780 -0.000054355 17 6 -0.000002717 -0.000005929 0.000013799 18 6 -0.000008572 -0.000011122 -0.000017516 19 6 0.000014561 0.000004046 0.000007299 20 6 -0.000007976 0.000000223 -0.000001396 21 1 -0.000003558 0.000007618 -0.000007667 22 1 0.000000319 0.000003844 -0.000000146 23 1 0.000002536 0.000004892 -0.000000274 24 1 0.000006914 -0.000003667 0.000001230 25 1 -0.000014005 0.000002456 0.000003679 26 8 -0.000040615 0.000022323 -0.000053928 27 1 0.000010221 0.000030704 0.000005011 28 1 0.000002598 0.000020322 0.000003385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084120 RMS 0.000022464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132334 RMS 0.000023746 Search for a local minimum. Step number 26 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -7.76D-06 DEPred=-4.95D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.0646D+00 1.8547D-01 Trust test= 1.57D+00 RLast= 6.18D-02 DXMaxT set to 1.23D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 1 1 1 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00144 0.00253 0.00422 0.01255 0.01458 Eigenvalues --- 0.01745 0.02013 0.02116 0.02118 0.02167 Eigenvalues --- 0.02179 0.02186 0.02188 0.02193 0.02200 Eigenvalues --- 0.02202 0.02207 0.02208 0.02216 0.02227 Eigenvalues --- 0.02253 0.02335 0.04155 0.06244 0.07157 Eigenvalues --- 0.09016 0.14610 0.15733 0.15855 0.15925 Eigenvalues --- 0.15995 0.15997 0.16002 0.16012 0.16038 Eigenvalues --- 0.16094 0.16143 0.17976 0.20791 0.21758 Eigenvalues --- 0.21991 0.22061 0.22097 0.23198 0.23448 Eigenvalues --- 0.23974 0.25596 0.26537 0.30778 0.32382 Eigenvalues --- 0.33308 0.35154 0.35555 0.35569 0.35576 Eigenvalues --- 0.35583 0.35585 0.35614 0.35633 0.35686 Eigenvalues --- 0.35756 0.36052 0.40903 0.42152 0.42463 Eigenvalues --- 0.42618 0.44297 0.45206 0.45850 0.46173 Eigenvalues --- 0.46795 0.46947 0.47022 0.47596 0.47843 Eigenvalues --- 0.53061 0.63600 0.95942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.79840597D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85066 0.11424 0.11044 -0.12938 0.01872 RFO-DIIS coefs: 0.04978 -0.00571 -0.00580 -0.01068 0.00773 Iteration 1 RMS(Cart)= 0.00162059 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91168 0.00002 0.00002 -0.00006 -0.00003 2.91165 R2 2.87728 -0.00004 -0.00011 -0.00011 -0.00022 2.87707 R3 2.68229 0.00008 0.00011 0.00010 0.00021 2.68250 R4 2.06676 -0.00001 -0.00003 0.00004 0.00001 2.06677 R5 2.80211 0.00007 0.00011 0.00006 0.00017 2.80228 R6 2.31047 0.00000 -0.00006 0.00002 -0.00003 2.31044 R7 2.64569 0.00000 -0.00002 -0.00002 -0.00003 2.64566 R8 2.64889 0.00003 -0.00000 0.00005 0.00004 2.64893 R9 2.62543 0.00001 -0.00001 0.00002 0.00001 2.62545 R10 2.04269 -0.00001 -0.00000 0.00002 0.00002 2.04271 R11 2.63014 -0.00000 0.00001 -0.00001 0.00000 2.63015 R12 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R13 2.63487 -0.00001 -0.00002 -0.00001 -0.00002 2.63485 R14 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 R15 2.61951 0.00000 0.00003 -0.00001 0.00002 2.61953 R16 2.04661 0.00000 0.00000 -0.00000 0.00000 2.04661 R17 2.04475 -0.00001 -0.00000 -0.00001 -0.00001 2.04473 R18 2.63420 0.00006 0.00004 0.00005 0.00009 2.63429 R19 2.64031 0.00000 0.00006 -0.00000 0.00006 2.64037 R20 2.63183 0.00001 0.00007 -0.00003 0.00004 2.63187 R21 2.04959 -0.00002 -0.00006 0.00001 -0.00005 2.04954 R22 2.62852 0.00000 -0.00006 0.00003 -0.00003 2.62849 R23 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R24 2.63334 0.00001 0.00005 -0.00000 0.00004 2.63339 R25 2.04731 -0.00000 -0.00000 -0.00000 -0.00001 2.04730 R26 2.62664 -0.00001 -0.00007 0.00002 -0.00005 2.62659 R27 2.04746 0.00000 0.00000 0.00000 0.00000 2.04747 R28 2.04887 0.00001 0.00003 -0.00001 0.00001 2.04889 R29 1.84127 0.00003 0.00000 0.00002 0.00003 1.84130 A1 1.95169 0.00003 0.00002 0.00021 0.00024 1.95193 A2 1.89478 -0.00001 0.00007 -0.00009 -0.00002 1.89476 A3 1.89338 -0.00001 -0.00001 -0.00010 -0.00011 1.89327 A4 1.93836 -0.00004 0.00006 -0.00032 -0.00025 1.93811 A5 1.89803 0.00002 -0.00010 0.00022 0.00012 1.89814 A6 1.88598 0.00001 -0.00004 0.00006 0.00002 1.88600 A7 2.11342 0.00013 0.00001 0.00011 0.00012 2.11354 A8 2.04690 -0.00008 0.00009 -0.00010 -0.00001 2.04689 A9 2.12285 -0.00005 -0.00010 -0.00001 -0.00011 2.12273 A10 2.13713 0.00012 0.00008 0.00018 0.00026 2.13739 A11 2.06597 -0.00009 -0.00008 -0.00013 -0.00021 2.06576 A12 2.07992 -0.00003 0.00000 -0.00005 -0.00005 2.07987 A13 2.09925 0.00001 -0.00002 0.00001 -0.00001 2.09925 A14 2.10735 0.00002 0.00004 0.00004 0.00008 2.10743 A15 2.07655 -0.00003 -0.00002 -0.00005 -0.00008 2.07647 A16 2.09578 0.00002 0.00002 0.00003 0.00005 2.09583 A17 2.09052 -0.00001 -0.00002 -0.00004 -0.00005 2.09046 A18 2.09689 -0.00000 -0.00001 0.00001 0.00000 2.09689 A19 2.09551 -0.00001 -0.00001 -0.00003 -0.00003 2.09548 A20 2.09356 -0.00000 -0.00001 -0.00000 -0.00002 2.09355 A21 2.09411 0.00001 0.00002 0.00003 0.00005 2.09416 A22 2.09373 -0.00000 -0.00002 0.00000 -0.00002 2.09371 A23 2.09587 0.00001 0.00002 0.00003 0.00005 2.09592 A24 2.09359 -0.00000 0.00000 -0.00004 -0.00004 2.09355 A25 2.10215 0.00002 0.00001 0.00003 0.00005 2.10220 A26 2.07610 -0.00001 0.00002 -0.00003 -0.00001 2.07609 A27 2.10493 -0.00001 -0.00003 0.00000 -0.00003 2.10489 A28 2.09922 0.00004 0.00012 0.00002 0.00015 2.09937 A29 2.10543 -0.00003 -0.00007 -0.00003 -0.00010 2.10533 A30 2.07788 -0.00001 -0.00005 0.00001 -0.00005 2.07783 A31 2.10462 -0.00000 0.00002 -0.00002 -0.00000 2.10462 A32 2.08997 0.00000 -0.00001 -0.00000 -0.00001 2.08996 A33 2.08856 -0.00000 -0.00001 0.00003 0.00001 2.08858 A34 2.09491 0.00000 -0.00003 0.00004 0.00001 2.09493 A35 2.09089 -0.00000 0.00005 -0.00008 -0.00003 2.09086 A36 2.09737 0.00000 -0.00002 0.00004 0.00002 2.09739 A37 2.08956 -0.00000 0.00004 -0.00004 -0.00000 2.08956 A38 2.09721 0.00000 -0.00001 0.00004 0.00003 2.09724 A39 2.09640 -0.00000 -0.00003 0.00000 -0.00003 2.09638 A40 2.09695 0.00001 -0.00002 0.00003 0.00001 2.09696 A41 2.09557 -0.00000 -0.00002 0.00001 -0.00001 2.09557 A42 2.09066 -0.00001 0.00004 -0.00004 -0.00000 2.09066 A43 2.10244 0.00000 0.00004 -0.00001 0.00003 2.10247 A44 2.09473 -0.00000 0.00003 -0.00003 -0.00000 2.09473 A45 2.08600 -0.00000 -0.00007 0.00005 -0.00003 2.08597 A46 1.84114 0.00002 0.00021 -0.00019 0.00002 1.84117 D1 1.18500 0.00003 -0.00089 0.00041 -0.00048 1.18452 D2 -1.95030 0.00002 -0.00074 0.00020 -0.00054 -1.95084 D3 -2.95362 -0.00001 -0.00075 0.00009 -0.00065 -2.95427 D4 0.19428 -0.00001 -0.00059 -0.00012 -0.00071 0.19356 D5 -0.90815 -0.00001 -0.00077 0.00006 -0.00070 -0.90886 D6 2.23974 -0.00001 -0.00061 -0.00015 -0.00076 2.23898 D7 -2.26352 -0.00002 -0.00087 -0.00009 -0.00096 -2.26448 D8 0.91751 -0.00002 -0.00090 -0.00017 -0.00106 0.91645 D9 1.90007 -0.00000 -0.00103 0.00010 -0.00092 1.89914 D10 -1.20209 -0.00000 -0.00105 0.00002 -0.00103 -1.20312 D11 -0.17310 0.00000 -0.00094 0.00007 -0.00087 -0.17397 D12 3.00793 0.00001 -0.00097 -0.00000 -0.00097 3.00696 D13 -0.17702 0.00000 0.00084 0.00015 0.00099 -0.17603 D14 1.97558 0.00001 0.00096 0.00015 0.00111 1.97669 D15 -2.22721 0.00001 0.00084 0.00028 0.00112 -2.22609 D16 0.20789 0.00001 0.00200 -0.00010 0.00190 0.20979 D17 -2.95318 0.00001 0.00215 -0.00005 0.00211 -2.95107 D18 -2.94028 0.00001 0.00184 0.00013 0.00196 -2.93832 D19 0.18184 0.00001 0.00199 0.00017 0.00217 0.18401 D20 3.12012 0.00000 0.00004 0.00011 0.00015 3.12027 D21 -0.01273 0.00001 0.00020 0.00019 0.00038 -0.01235 D22 -0.00185 0.00000 -0.00012 0.00006 -0.00006 -0.00191 D23 -3.13470 0.00001 0.00004 0.00014 0.00018 -3.13452 D24 -3.12807 -0.00000 -0.00017 -0.00006 -0.00023 -3.12831 D25 0.01765 -0.00000 -0.00008 -0.00011 -0.00019 0.01746 D26 -0.00530 -0.00000 -0.00002 -0.00002 -0.00003 -0.00533 D27 3.14042 -0.00000 0.00008 -0.00006 0.00002 3.14044 D28 0.00663 -0.00000 0.00016 -0.00005 0.00011 0.00674 D29 -3.13449 0.00000 0.00010 -0.00001 0.00009 -3.13440 D30 3.13963 -0.00000 0.00001 -0.00013 -0.00012 3.13951 D31 -0.00149 -0.00000 -0.00005 -0.00009 -0.00014 -0.00163 D32 -0.00431 -0.00000 -0.00007 -0.00001 -0.00007 -0.00438 D33 3.13807 -0.00000 -0.00011 -0.00002 -0.00013 3.13795 D34 3.13681 -0.00000 -0.00001 -0.00004 -0.00005 3.13676 D35 -0.00399 -0.00000 -0.00005 -0.00006 -0.00011 -0.00410 D36 -0.00282 0.00000 -0.00006 0.00005 -0.00001 -0.00284 D37 3.13985 0.00000 -0.00009 0.00003 -0.00006 3.13979 D38 3.13798 0.00000 -0.00002 0.00006 0.00004 3.13802 D39 -0.00253 0.00000 -0.00005 0.00004 -0.00001 -0.00253 D40 0.00764 0.00000 0.00011 -0.00004 0.00006 0.00770 D41 -3.13815 -0.00000 0.00001 0.00001 0.00002 -3.13813 D42 -3.13504 0.00000 0.00013 -0.00002 0.00011 -3.13492 D43 0.00236 0.00000 0.00004 0.00003 0.00007 0.00242 D44 -3.10515 -0.00001 -0.00034 -0.00003 -0.00037 -3.10552 D45 0.02821 -0.00000 -0.00031 0.00019 -0.00012 0.02808 D46 -0.00237 -0.00001 -0.00032 0.00005 -0.00027 -0.00264 D47 3.13098 -0.00000 -0.00029 0.00026 -0.00002 3.13096 D48 3.10509 0.00001 0.00032 -0.00001 0.00031 3.10540 D49 -0.03016 0.00001 0.00015 0.00012 0.00027 -0.02989 D50 0.00246 0.00001 0.00029 -0.00009 0.00020 0.00266 D51 -3.13279 0.00001 0.00013 0.00004 0.00017 -3.13263 D52 -0.00028 0.00001 0.00021 0.00005 0.00026 -0.00002 D53 3.13702 0.00001 0.00009 0.00011 0.00020 3.13722 D54 -3.13364 0.00000 0.00017 -0.00016 0.00001 -3.13363 D55 0.00366 -0.00000 0.00006 -0.00011 -0.00005 0.00361 D56 0.00287 -0.00000 -0.00006 -0.00012 -0.00018 0.00270 D57 -3.14088 -0.00000 -0.00009 0.00005 -0.00004 -3.14092 D58 -3.13441 -0.00000 0.00006 -0.00017 -0.00012 -3.13453 D59 0.00502 0.00000 0.00003 -0.00001 0.00002 0.00504 D60 -0.00279 0.00000 0.00003 0.00008 0.00011 -0.00268 D61 3.14087 0.00000 -0.00000 0.00007 0.00006 3.14093 D62 3.14096 -0.00000 0.00006 -0.00008 -0.00003 3.14093 D63 0.00143 -0.00000 0.00003 -0.00010 -0.00007 0.00136 D64 0.00011 -0.00000 -0.00015 0.00002 -0.00012 -0.00001 D65 3.13540 -0.00000 0.00002 -0.00011 -0.00009 3.13531 D66 3.13964 -0.00000 -0.00011 0.00004 -0.00008 3.13957 D67 -0.00826 -0.00000 0.00005 -0.00009 -0.00005 -0.00830 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007065 0.001800 NO RMS Displacement 0.001621 0.001200 NO Predicted change in Energy=-1.336646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380423 0.753320 -0.671417 2 6 0 0.608892 1.376598 0.719022 3 6 0 1.125998 0.564421 1.846838 4 6 0 1.661365 -0.716624 1.666932 5 6 0 2.156413 -1.427798 2.752927 6 6 0 2.114924 -0.872029 4.028287 7 6 0 1.581117 0.401999 4.217966 8 6 0 1.094405 1.116980 3.134703 9 1 0 0.680861 2.107725 3.269566 10 1 0 1.547099 0.834186 5.210432 11 1 0 2.498450 -1.429834 4.874109 12 1 0 2.574782 -2.415310 2.603456 13 1 0 1.704333 -1.164602 0.684115 14 8 0 0.340299 2.561836 0.852792 15 6 0 -0.760309 -0.254911 -0.659583 16 6 0 -0.579870 -1.526974 -1.200462 17 6 0 -1.631559 -2.439474 -1.231670 18 6 0 -2.875749 -2.085439 -0.720440 19 6 0 -3.064875 -0.814555 -0.180990 20 6 0 -2.013866 0.094501 -0.150912 21 1 0 -2.173952 1.082559 0.265811 22 1 0 -4.031885 -0.532686 0.218204 23 1 0 -3.695170 -2.793790 -0.743050 24 1 0 -1.478235 -3.423333 -1.658738 25 1 0 0.385756 -1.806652 -1.607456 26 8 0 0.127936 1.797869 -1.598887 27 1 0 0.010002 2.601248 -1.060299 28 1 0 1.297917 0.242677 -0.977359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540777 0.000000 3 C 2.633091 1.482902 0.000000 4 C 3.044572 2.527411 1.400021 0.000000 5 C 4.431427 3.794236 2.419027 1.389326 0.000000 6 C 5.266637 4.275007 2.792863 2.409536 1.391813 7 C 5.046895 3.760009 2.419868 2.786671 2.413600 8 C 3.889545 2.477627 1.401754 2.416174 2.783794 9 H 4.178040 2.654242 2.145714 3.392163 3.865759 10 H 5.996984 4.620304 3.400568 3.869685 3.395168 11 H 6.324955 5.358287 3.876216 3.390482 2.148582 12 H 5.057688 4.668445 3.398565 2.144048 1.082845 13 H 2.696039 2.767473 2.162387 1.080953 2.133924 14 O 2.365492 1.222631 2.365400 3.627167 4.777653 15 C 1.522478 2.537141 3.242160 3.389742 4.639844 16 C 2.530176 3.678084 4.070621 3.728504 4.808988 17 C 3.815218 4.836034 5.109278 4.713115 5.590102 18 C 4.320140 5.118639 5.443037 5.306467 6.149750 19 C 3.816913 4.371239 4.855623 5.075603 6.020447 20 C 2.537240 3.046214 3.751077 4.179689 5.304801 21 H 2.740734 2.834797 3.695643 4.462045 5.589249 22 H 4.681207 5.043113 5.519044 5.877562 6.746932 23 H 5.403478 6.168852 6.420963 6.230176 6.951893 24 H 4.676948 5.748841 5.913820 5.314455 6.054388 25 H 2.725738 3.949097 4.254655 3.679260 4.721408 26 O 1.419520 2.404474 3.793487 4.397687 5.784284 27 H 1.924391 2.241522 3.720962 4.601419 5.948192 28 H 1.093687 2.153657 2.847659 2.836305 4.176426 6 7 8 9 10 6 C 0.000000 7 C 1.394301 0.000000 8 C 2.407511 1.386198 0.000000 9 H 3.392805 2.149284 1.082027 0.000000 10 H 2.151990 1.083019 2.143258 2.477747 0.000000 11 H 1.083353 2.151195 3.388678 4.288649 2.478703 12 H 2.150193 3.395768 3.866628 4.948584 4.290883 13 H 3.381962 3.867496 3.403382 4.294203 4.950497 14 O 5.002449 4.186756 2.804176 2.482538 4.840472 15 C 5.533888 5.450164 4.440569 4.805958 6.400573 16 C 5.918672 6.144116 5.346713 5.897595 7.155322 17 C 6.645312 6.934969 6.256553 6.803340 7.894390 18 C 6.994968 7.102031 6.393725 6.793544 7.953680 19 C 6.674700 6.512761 5.658997 5.871677 7.283960 20 C 5.953721 5.666176 4.637033 4.797322 6.478551 21 H 6.030845 5.493926 4.349009 4.268895 6.193318 22 H 7.239830 6.955395 6.124231 6.204236 7.610239 23 H 7.759897 7.916056 7.298706 7.699063 8.722817 24 H 7.194594 7.650388 7.085900 7.716377 8.629287 25 H 5.968680 6.343703 5.615859 6.260572 7.403130 26 O 6.537704 6.155970 4.878990 4.909539 7.022075 27 H 6.510611 5.930023 4.580068 4.409234 6.693821 28 H 5.192933 5.205476 4.208904 4.679266 6.220991 11 12 13 14 15 11 H 0.000000 12 H 2.476460 0.000000 13 H 4.272823 2.450678 0.000000 14 O 6.063171 5.729723 3.971824 0.000000 15 C 6.528530 5.141748 2.950851 3.381225 0.000000 16 C 6.810719 5.021031 2.983375 4.667005 1.394006 17 C 7.440221 5.692283 4.052618 5.765962 2.420471 18 C 7.785294 6.392604 4.878306 5.866446 2.798146 19 C 7.542093 6.490091 4.859659 4.905500 2.419355 20 C 6.923542 5.911124 4.013430 3.554892 1.397226 21 H 7.027081 6.344300 4.501756 2.975611 2.154893 22 H 8.070167 7.271984 5.789697 5.393956 3.398659 23 H 8.471940 7.117208 5.817705 6.893073 3.881531 24 H 7.903552 5.967357 4.551875 6.740704 3.398915 25 H 6.827602 4.784776 2.720693 5.013838 2.149378 26 O 7.611642 6.434099 4.058740 2.576718 2.425939 27 H 7.593365 6.720644 4.482786 1.941794 2.985230 28 H 6.203084 4.638697 2.214972 3.105637 2.141231 16 17 18 19 20 16 C 0.000000 17 C 1.392725 0.000000 18 C 2.411092 1.390937 0.000000 19 C 2.778869 2.408046 1.393528 0.000000 20 C 2.405635 2.781228 2.412330 1.389930 0.000000 21 H 3.391270 3.865405 3.391374 2.142993 1.084225 22 H 3.862335 3.391098 2.151452 1.083474 2.145230 23 H 3.393987 2.150065 1.083386 2.151872 3.394058 24 H 2.147849 1.083454 2.150211 3.392180 3.864659 25 H 1.084572 2.147380 3.391450 3.863407 3.390293 26 O 3.422618 4.602799 4.987371 4.362252 3.096032 27 H 4.172507 5.304053 5.514353 4.679291 3.347657 28 H 2.589888 3.980005 4.785981 4.559155 3.416559 21 22 23 24 25 21 H 0.000000 22 H 2.462356 0.000000 23 H 4.284622 2.479915 0.000000 24 H 4.948835 4.289508 2.479841 0.000000 25 H 4.290544 4.946875 4.286676 2.467944 0.000000 26 O 3.047533 5.102688 6.035887 5.462996 3.613740 27 H 2.972312 5.271903 6.552509 6.234465 4.457595 28 H 3.782161 5.517006 5.848585 4.648755 2.329980 26 27 28 26 O 0.000000 27 H 0.974373 0.000000 28 H 2.042983 2.688580 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686583 1.279500 -0.876818 2 6 0 0.621172 1.424098 -0.075032 3 6 0 1.631075 0.338429 -0.054615 4 6 0 1.582084 -0.750115 -0.933668 5 6 0 2.566762 -1.729333 -0.891600 6 6 0 3.603962 -1.636495 0.031839 7 6 0 3.659856 -0.557629 0.913315 8 6 0 2.683261 0.425076 0.867508 9 1 0 2.718273 1.268414 1.544514 10 1 0 4.465832 -0.485841 1.633162 11 1 0 4.368805 -2.403024 0.065054 12 1 0 2.524529 -2.564301 -1.579784 13 1 0 0.785865 -0.839036 -1.659332 14 8 0 0.785817 2.464555 0.545588 15 6 0 -1.600798 0.217059 -0.282370 16 6 0 -2.142858 -0.778121 -1.094183 17 6 0 -3.013821 -1.727647 -0.565499 18 6 0 -3.350298 -1.688889 0.783570 19 6 0 -2.815047 -0.695200 1.600887 20 6 0 -1.946045 0.251405 1.071094 21 1 0 -1.540182 1.023554 1.714992 22 1 0 -3.073849 -0.659406 2.652389 23 1 0 -4.027111 -2.426820 1.197220 24 1 0 -3.430869 -2.493086 -1.208962 25 1 0 -1.890331 -0.809402 -2.148482 26 8 0 -1.332900 2.542651 -0.918795 27 1 0 -0.845826 3.105235 -0.289779 28 1 0 -0.434814 0.993230 -1.901910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146487 0.3798494 0.3134764 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0063546361 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000321 -0.000046 -0.000044 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1694 193. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2008 345. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393375 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004484 -0.000029456 0.000006356 2 6 0.000005395 -0.000025234 0.000011162 3 6 0.000002540 -0.000014902 -0.000020776 4 6 -0.000007266 0.000007925 0.000010190 5 6 -0.000000142 0.000001156 0.000007501 6 6 -0.000002415 -0.000002818 0.000002142 7 6 -0.000005311 0.000003885 -0.000002375 8 6 0.000002125 0.000006095 0.000017521 9 1 -0.000001883 -0.000000296 -0.000001791 10 1 -0.000003884 0.000003561 0.000000424 11 1 -0.000004023 0.000000200 0.000001465 12 1 -0.000002857 0.000000198 0.000000865 13 1 0.000004128 -0.000001802 0.000004018 14 8 -0.000004480 0.000013889 -0.000003731 15 6 -0.000000791 0.000028133 0.000015870 16 6 0.000000119 -0.000018546 -0.000005247 17 6 0.000007482 0.000007982 -0.000008906 18 6 -0.000009296 -0.000000018 0.000006012 19 6 0.000000234 -0.000010424 -0.000011587 20 6 0.000011289 0.000001555 -0.000001463 21 1 0.000000373 0.000001686 -0.000004704 22 1 0.000000909 0.000003270 -0.000002473 23 1 0.000001986 0.000001135 -0.000001090 24 1 0.000004348 -0.000001623 -0.000000822 25 1 0.000002780 -0.000003447 0.000002190 26 8 -0.000013559 0.000006058 -0.000027095 27 1 0.000010154 0.000013092 0.000004517 28 1 0.000006528 0.000008748 0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029456 RMS 0.000009114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030484 RMS 0.000005604 Search for a local minimum. Step number 27 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -5.46D-08 DEPred=-1.34D-07 R= 4.09D-01 Trust test= 4.09D-01 RLast= 5.46D-03 DXMaxT set to 1.23D+00 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 1 1 ITU= 1 1 0 1 -1 0 0 Eigenvalues --- 0.00155 0.00235 0.00436 0.01234 0.01533 Eigenvalues --- 0.01756 0.02019 0.02114 0.02124 0.02167 Eigenvalues --- 0.02176 0.02179 0.02189 0.02200 0.02200 Eigenvalues --- 0.02203 0.02206 0.02211 0.02225 0.02231 Eigenvalues --- 0.02236 0.02442 0.04156 0.06223 0.07077 Eigenvalues --- 0.08968 0.14834 0.15760 0.15861 0.15870 Eigenvalues --- 0.15965 0.15996 0.15998 0.16002 0.16016 Eigenvalues --- 0.16107 0.16131 0.17975 0.20442 0.21817 Eigenvalues --- 0.21946 0.22012 0.22092 0.23064 0.23467 Eigenvalues --- 0.24048 0.25590 0.26534 0.30450 0.31468 Eigenvalues --- 0.33276 0.35048 0.35531 0.35570 0.35574 Eigenvalues --- 0.35583 0.35584 0.35605 0.35615 0.35633 Eigenvalues --- 0.35749 0.36154 0.40239 0.42300 0.42342 Eigenvalues --- 0.42593 0.44397 0.44915 0.45472 0.46172 Eigenvalues --- 0.46804 0.46949 0.47018 0.47667 0.48037 Eigenvalues --- 0.51456 0.57075 0.95924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.73494569D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35735 -0.12846 -0.10991 -0.19419 0.06869 RFO-DIIS coefs: 0.00652 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069094 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91165 0.00000 0.00008 -0.00004 0.00004 2.91168 R2 2.87707 -0.00001 -0.00012 0.00003 -0.00010 2.87697 R3 2.68250 0.00003 0.00006 0.00003 0.00009 2.68260 R4 2.06677 -0.00000 0.00005 -0.00002 0.00004 2.06680 R5 2.80228 0.00000 0.00005 -0.00004 0.00001 2.80229 R6 2.31044 0.00001 -0.00001 0.00003 0.00002 2.31045 R7 2.64566 -0.00001 0.00001 -0.00003 -0.00002 2.64563 R8 2.64893 0.00001 -0.00000 0.00004 0.00003 2.64896 R9 2.62545 0.00000 -0.00001 0.00001 0.00000 2.62545 R10 2.04271 -0.00000 0.00001 -0.00000 0.00000 2.04271 R11 2.63015 -0.00000 0.00001 -0.00001 -0.00000 2.63014 R12 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R13 2.63485 0.00000 -0.00002 0.00002 0.00000 2.63485 R14 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 R15 2.61953 -0.00000 0.00002 -0.00003 -0.00000 2.61953 R16 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R17 2.04473 -0.00000 -0.00001 0.00000 -0.00001 2.04473 R18 2.63429 0.00002 0.00002 0.00003 0.00004 2.63433 R19 2.64037 -0.00001 0.00002 -0.00003 -0.00001 2.64036 R20 2.63187 -0.00001 0.00001 -0.00002 -0.00001 2.63186 R21 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R22 2.62849 0.00001 -0.00001 0.00002 0.00001 2.62850 R23 2.04743 0.00000 0.00000 0.00000 0.00000 2.04744 R24 2.63339 -0.00000 0.00002 -0.00002 -0.00000 2.63338 R25 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.62659 0.00001 -0.00002 0.00002 0.00001 2.62659 R27 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R28 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R29 1.84130 0.00001 0.00003 0.00002 0.00004 1.84134 A1 1.95193 -0.00000 0.00030 -0.00013 0.00017 1.95210 A2 1.89476 0.00000 0.00001 -0.00002 -0.00001 1.89475 A3 1.89327 -0.00000 -0.00032 0.00013 -0.00019 1.89309 A4 1.93811 -0.00000 -0.00003 -0.00010 -0.00013 1.93798 A5 1.89814 0.00001 -0.00001 0.00011 0.00010 1.89825 A6 1.88600 -0.00000 0.00003 0.00002 0.00005 1.88605 A7 2.11354 0.00002 0.00005 0.00002 0.00007 2.11361 A8 2.04689 -0.00002 0.00002 -0.00006 -0.00004 2.04685 A9 2.12273 -0.00001 -0.00007 0.00004 -0.00003 2.12270 A10 2.13739 0.00002 0.00008 -0.00001 0.00007 2.13746 A11 2.06576 -0.00001 -0.00007 0.00002 -0.00005 2.06571 A12 2.07987 -0.00001 -0.00001 -0.00001 -0.00002 2.07986 A13 2.09925 0.00000 -0.00001 0.00002 0.00001 2.09925 A14 2.10743 0.00000 0.00004 -0.00003 0.00002 2.10745 A15 2.07647 -0.00001 -0.00003 0.00001 -0.00002 2.07645 A16 2.09583 0.00000 0.00002 -0.00001 0.00001 2.09585 A17 2.09046 -0.00000 -0.00001 -0.00001 -0.00003 2.09044 A18 2.09689 0.00000 -0.00001 0.00002 0.00001 2.09690 A19 2.09548 -0.00000 -0.00001 -0.00000 -0.00001 2.09546 A20 2.09355 -0.00000 -0.00001 -0.00000 -0.00001 2.09354 A21 2.09416 0.00000 0.00002 0.00000 0.00002 2.09419 A22 2.09371 -0.00000 -0.00001 0.00001 -0.00000 2.09371 A23 2.09592 0.00000 0.00002 -0.00000 0.00002 2.09595 A24 2.09355 -0.00000 -0.00001 -0.00001 -0.00002 2.09353 A25 2.10220 0.00000 0.00002 -0.00000 0.00001 2.10221 A26 2.07609 -0.00000 0.00001 -0.00002 -0.00001 2.07608 A27 2.10489 -0.00000 -0.00003 0.00003 -0.00000 2.10489 A28 2.09937 -0.00000 -0.00003 0.00005 0.00002 2.09938 A29 2.10533 0.00000 0.00004 -0.00005 -0.00001 2.10532 A30 2.07783 -0.00000 -0.00001 -0.00000 -0.00001 2.07782 A31 2.10462 0.00000 0.00002 -0.00002 0.00000 2.10462 A32 2.08996 0.00000 -0.00005 0.00006 0.00001 2.08997 A33 2.08858 -0.00000 0.00003 -0.00004 -0.00001 2.08857 A34 2.09493 0.00000 -0.00002 0.00003 0.00001 2.09494 A35 2.09086 -0.00000 0.00002 -0.00004 -0.00002 2.09084 A36 2.09739 0.00000 -0.00000 0.00002 0.00001 2.09741 A37 2.08956 -0.00000 0.00001 -0.00003 -0.00002 2.08955 A38 2.09724 0.00000 0.00000 0.00001 0.00002 2.09726 A39 2.09638 0.00000 -0.00001 0.00001 0.00000 2.09638 A40 2.09696 0.00000 0.00001 0.00001 0.00002 2.09698 A41 2.09557 0.00000 -0.00002 0.00002 0.00000 2.09557 A42 2.09066 -0.00000 0.00001 -0.00004 -0.00002 2.09063 A43 2.10247 -0.00000 -0.00000 0.00000 -0.00000 2.10247 A44 2.09473 -0.00000 -0.00002 0.00000 -0.00001 2.09472 A45 2.08597 0.00000 0.00002 -0.00001 0.00001 2.08599 A46 1.84117 0.00000 -0.00001 0.00002 0.00001 1.84118 D1 1.18452 0.00000 -0.00050 0.00004 -0.00046 1.18406 D2 -1.95084 0.00000 -0.00080 0.00012 -0.00068 -1.95152 D3 -2.95427 -0.00000 -0.00033 -0.00019 -0.00052 -2.95479 D4 0.19356 -0.00000 -0.00063 -0.00011 -0.00074 0.19282 D5 -0.90886 -0.00000 -0.00046 -0.00011 -0.00057 -0.90943 D6 2.23898 -0.00000 -0.00076 -0.00003 -0.00079 2.23819 D7 -2.26448 0.00000 -0.00002 -0.00015 -0.00017 -2.26465 D8 0.91645 0.00000 0.00003 -0.00003 0.00000 0.91645 D9 1.89914 -0.00000 -0.00022 0.00004 -0.00018 1.89896 D10 -1.20312 0.00000 -0.00017 0.00016 -0.00001 -1.20313 D11 -0.17397 0.00000 -0.00024 0.00001 -0.00023 -0.17419 D12 3.00696 0.00000 -0.00019 0.00013 -0.00005 3.00691 D13 -0.17603 0.00001 0.00116 0.00019 0.00135 -0.17469 D14 1.97669 0.00000 0.00152 -0.00005 0.00147 1.97816 D15 -2.22609 0.00001 0.00151 0.00003 0.00155 -2.22455 D16 0.20979 -0.00000 -0.00047 0.00002 -0.00045 0.20934 D17 -2.95107 -0.00000 -0.00051 0.00003 -0.00048 -2.95155 D18 -2.93832 -0.00000 -0.00016 -0.00006 -0.00022 -2.93854 D19 0.18401 -0.00000 -0.00019 -0.00006 -0.00025 0.18376 D20 3.12027 -0.00000 -0.00005 0.00003 -0.00002 3.12025 D21 -0.01235 0.00000 -0.00008 0.00009 0.00001 -0.01234 D22 -0.00191 0.00000 -0.00001 0.00003 0.00002 -0.00189 D23 -3.13452 0.00000 -0.00005 0.00008 0.00004 -3.13449 D24 -3.12831 -0.00000 0.00003 -0.00002 0.00001 -3.12830 D25 0.01746 0.00000 -0.00002 0.00003 0.00001 0.01747 D26 -0.00533 -0.00000 -0.00001 -0.00001 -0.00002 -0.00535 D27 3.14044 -0.00000 -0.00005 0.00003 -0.00002 3.14042 D28 0.00674 0.00000 0.00001 -0.00001 0.00001 0.00675 D29 -3.13440 0.00000 0.00003 -0.00003 -0.00000 -3.13441 D30 3.13951 -0.00000 0.00005 -0.00006 -0.00001 3.13950 D31 -0.00163 -0.00000 0.00006 -0.00009 -0.00003 -0.00165 D32 -0.00438 -0.00000 0.00001 -0.00003 -0.00003 -0.00440 D33 3.13795 -0.00000 -0.00001 0.00000 -0.00001 3.13794 D34 3.13676 -0.00000 -0.00001 -0.00000 -0.00001 3.13675 D35 -0.00410 -0.00000 -0.00003 0.00003 0.00000 -0.00410 D36 -0.00284 0.00000 -0.00002 0.00005 0.00002 -0.00281 D37 3.13979 0.00000 -0.00003 0.00007 0.00004 3.13983 D38 3.13802 -0.00000 -0.00001 0.00001 0.00001 3.13803 D39 -0.00253 0.00000 -0.00002 0.00003 0.00002 -0.00251 D40 0.00770 0.00000 0.00002 -0.00002 0.00000 0.00770 D41 -3.13813 -0.00000 0.00007 -0.00007 0.00000 -3.13813 D42 -3.13492 -0.00000 0.00003 -0.00004 -0.00001 -3.13494 D43 0.00242 -0.00000 0.00008 -0.00009 -0.00001 0.00241 D44 -3.10552 0.00000 0.00006 0.00009 0.00015 -3.10537 D45 0.02808 0.00000 0.00003 0.00014 0.00017 0.02825 D46 -0.00264 0.00000 0.00002 -0.00003 -0.00002 -0.00266 D47 3.13096 0.00000 -0.00002 0.00002 0.00000 3.13096 D48 3.10540 -0.00000 -0.00003 -0.00008 -0.00011 3.10528 D49 -0.02989 -0.00000 0.00003 -0.00008 -0.00006 -0.02994 D50 0.00266 0.00000 0.00002 0.00004 0.00006 0.00272 D51 -3.13263 0.00000 0.00008 0.00004 0.00011 -3.13251 D52 -0.00002 -0.00000 -0.00004 -0.00002 -0.00006 -0.00008 D53 3.13722 0.00000 0.00001 0.00001 0.00002 3.13724 D54 -3.13363 -0.00000 -0.00000 -0.00007 -0.00008 -3.13371 D55 0.00361 0.00000 0.00005 -0.00005 0.00000 0.00361 D56 0.00270 0.00000 0.00004 0.00006 0.00010 0.00279 D57 -3.14092 0.00000 0.00007 0.00000 0.00007 -3.14084 D58 -3.13453 0.00000 -0.00002 0.00004 0.00002 -3.13451 D59 0.00504 -0.00000 0.00001 -0.00002 -0.00001 0.00504 D60 -0.00268 -0.00000 -0.00000 -0.00005 -0.00006 -0.00274 D61 3.14093 -0.00000 -0.00002 -0.00003 -0.00005 3.14089 D62 3.14093 -0.00000 -0.00004 0.00001 -0.00003 3.14090 D63 0.00136 -0.00000 -0.00005 0.00003 -0.00002 0.00134 D64 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D65 3.13531 -0.00000 -0.00008 0.00001 -0.00008 3.13523 D66 3.13957 -0.00000 -0.00001 -0.00002 -0.00003 3.13953 D67 -0.00830 -0.00000 -0.00007 -0.00002 -0.00009 -0.00839 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002885 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.745685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380181 0.753471 -0.671370 2 6 0 0.608931 1.376696 0.719067 3 6 0 1.125931 0.564467 1.846899 4 6 0 1.660516 -0.716919 1.667196 5 6 0 2.155499 -1.428071 2.753236 6 6 0 2.114717 -0.871945 4.028462 7 6 0 1.581707 0.402447 4.217950 8 6 0 1.095069 1.117401 3.134639 9 1 0 0.682145 2.108422 3.269352 10 1 0 1.548254 0.834959 5.210294 11 1 0 2.498188 -1.429755 4.874304 12 1 0 2.573255 -2.415860 2.603884 13 1 0 1.702958 -1.165206 0.684496 14 8 0 0.340855 2.562069 0.852758 15 6 0 -0.760308 -0.254959 -0.659554 16 6 0 -0.579772 -1.526844 -1.200877 17 6 0 -1.631344 -2.439466 -1.232250 18 6 0 -2.875505 -2.085791 -0.720685 19 6 0 -3.064729 -0.815091 -0.180842 20 6 0 -2.013852 0.094120 -0.150639 21 1 0 -2.174041 1.082059 0.266330 22 1 0 -4.031718 -0.533468 0.218580 23 1 0 -3.694822 -2.794256 -0.743357 24 1 0 -1.477919 -3.423169 -1.659645 25 1 0 0.385839 -1.806279 -1.608069 26 8 0 0.127180 1.798086 -1.598703 27 1 0 0.010469 2.601648 -1.060081 28 1 0 1.297817 0.243143 -0.977479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540796 0.000000 3 C 2.633163 1.482906 0.000000 4 C 3.044699 2.527449 1.400008 0.000000 5 C 4.431569 3.794263 2.419021 1.389327 0.000000 6 C 5.266784 4.275028 2.792883 2.409545 1.391812 7 C 5.047013 3.760005 2.419890 2.786671 2.413591 8 C 3.889630 2.477610 1.401772 2.416164 2.783776 9 H 4.178082 2.654192 2.145720 3.392148 3.865738 10 H 5.997084 4.620273 3.400581 3.869686 3.395171 11 H 6.325104 5.358307 3.876235 3.390483 2.148574 12 H 5.057818 4.668467 3.398547 2.144033 1.082845 13 H 2.696189 2.767554 2.162386 1.080955 2.133911 14 O 2.365490 1.222640 2.365391 3.627199 4.777652 15 C 1.522427 2.537264 3.242169 3.389330 4.639532 16 C 2.530163 3.678280 4.070865 3.728366 4.809000 17 C 3.815189 4.836276 5.109534 4.712781 5.589920 18 C 4.320107 5.118885 5.443146 5.305777 6.149123 19 C 3.816858 4.371446 4.855568 5.074724 6.019579 20 C 2.537184 3.046372 3.750949 4.178910 5.304059 21 H 2.740675 2.834910 3.695391 4.461230 5.588414 22 H 4.681141 5.043296 5.518897 5.876536 6.745847 23 H 5.403443 6.169102 6.421067 6.229426 6.951178 24 H 4.676916 5.749080 5.914146 5.314268 6.054392 25 H 2.725758 3.949261 4.254994 3.679520 4.721835 26 O 1.419569 2.404519 3.793612 4.398007 5.784595 27 H 1.924459 2.241435 3.720873 4.601476 5.948208 28 H 1.093706 2.153549 2.847789 2.836824 4.176937 6 7 8 9 10 6 C 0.000000 7 C 1.394302 0.000000 8 C 2.407509 1.386196 0.000000 9 H 3.392801 2.149280 1.082024 0.000000 10 H 2.152005 1.083020 2.143244 2.477723 0.000000 11 H 1.083352 2.151209 3.388685 4.288658 2.478748 12 H 2.150199 3.395766 3.866609 4.948563 4.290900 13 H 3.381961 3.867498 3.403385 4.294204 4.950499 14 O 5.002412 4.186669 2.804083 2.482377 4.840335 15 C 5.533889 5.450437 4.440912 4.806510 6.400976 16 C 5.919050 6.144742 5.347320 5.898351 7.156097 17 C 6.645689 6.935766 6.257344 6.804406 7.895447 18 C 6.995007 7.102688 6.394484 6.794754 7.954680 19 C 6.674438 6.513151 5.659581 5.872804 7.284684 20 C 5.953423 5.666364 4.637407 4.798140 6.478969 21 H 6.030357 5.493889 4.349198 4.269585 6.193490 22 H 7.239367 6.955677 6.124763 6.205425 7.610906 23 H 7.759915 7.916770 7.299519 7.700385 8.723933 24 H 7.195161 7.651325 7.086763 7.717473 8.630495 25 H 5.969295 6.344373 5.616422 6.261143 7.403879 26 O 6.537917 6.156047 4.879003 4.909405 7.022073 27 H 6.510528 5.929830 4.579849 4.408901 6.693547 28 H 5.193283 5.205617 4.208913 4.679090 6.221053 11 12 13 14 15 11 H 0.000000 12 H 2.476458 0.000000 13 H 4.272806 2.450633 0.000000 14 O 6.063133 5.729731 3.971929 0.000000 15 C 6.528516 5.141222 2.950034 3.381611 0.000000 16 C 6.811101 5.020771 2.982662 4.667353 1.394029 17 C 7.440602 5.691672 4.051571 5.766471 2.420487 18 C 7.785297 6.391454 4.876918 5.867137 2.798167 19 C 7.541774 6.488761 4.858212 4.906276 2.419352 20 C 6.923204 5.910071 4.012235 3.555591 1.397220 21 H 7.026547 6.343218 4.500687 2.976412 2.154882 22 H 8.069620 7.270402 5.788150 5.394806 3.398648 23 H 8.471915 7.115898 5.816236 6.893801 3.881550 24 H 7.904152 5.966939 4.550975 6.741156 3.398927 25 H 6.828247 4.785073 2.720594 5.013996 2.149402 26 O 7.611863 6.434466 4.059209 2.576624 2.425826 27 H 7.593279 6.720706 4.482997 1.941565 2.985753 28 H 6.203454 4.639309 2.215794 3.105312 2.141275 16 17 18 19 20 16 C 0.000000 17 C 1.392719 0.000000 18 C 2.411098 1.390943 0.000000 19 C 2.778862 2.408037 1.393525 0.000000 20 C 2.405641 2.781232 2.412344 1.389934 0.000000 21 H 3.391278 3.865411 3.391389 2.143004 1.084227 22 H 3.862329 3.391096 2.151454 1.083475 2.145220 23 H 3.393994 2.150078 1.083383 2.151868 3.394067 24 H 2.147832 1.083456 2.150227 3.392182 3.864666 25 H 1.084571 2.147369 3.391451 3.863398 3.390300 26 O 3.422456 4.602558 4.987136 4.362030 3.095870 27 H 4.172847 5.304529 5.515081 4.680171 3.348531 28 H 2.590000 3.980111 4.786072 4.559199 3.416581 21 22 23 24 25 21 H 0.000000 22 H 2.462351 0.000000 23 H 4.284631 2.479917 0.000000 24 H 4.948843 4.289522 2.479874 0.000000 25 H 4.290554 4.946868 4.286680 2.467912 0.000000 26 O 3.047402 5.102460 6.035638 5.462743 3.613646 27 H 2.973314 5.272874 6.553265 6.234838 4.457691 28 H 3.782147 5.517030 5.848680 4.648861 2.330124 26 27 28 26 O 0.000000 27 H 0.974396 0.000000 28 H 2.043076 2.688240 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686610 1.279664 -0.876544 2 6 0 0.621410 1.424108 -0.075125 3 6 0 1.631126 0.338259 -0.054715 4 6 0 1.581511 -0.750759 -0.933123 5 6 0 2.566078 -1.730089 -0.891054 6 6 0 3.603803 -1.636901 0.031760 7 6 0 3.660344 -0.557542 0.912591 8 6 0 2.683861 0.425271 0.866774 9 1 0 2.719373 1.268989 1.543277 10 1 0 4.466733 -0.485430 1.631944 11 1 0 4.368541 -2.403533 0.064964 12 1 0 2.523327 -2.565426 -1.578758 13 1 0 0.784900 -0.839986 -1.658321 14 8 0 0.786532 2.464762 0.545054 15 6 0 -1.600783 0.217182 -0.282235 16 6 0 -2.143275 -0.777629 -1.094252 17 6 0 -3.014363 -1.727094 -0.565681 18 6 0 -3.350501 -1.688719 0.783489 19 6 0 -2.814859 -0.695388 1.600981 20 6 0 -1.945763 0.251199 1.071299 21 1 0 -1.539653 1.023112 1.715328 22 1 0 -3.073415 -0.659848 2.652553 23 1 0 -4.027359 -2.426641 1.197074 24 1 0 -3.431714 -2.492234 -1.209309 25 1 0 -1.890967 -0.808666 -2.148611 26 8 0 -1.332998 2.542851 -0.917987 27 1 0 -0.844959 3.105675 -0.289898 28 1 0 -0.434950 0.993711 -1.901771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146840 0.3798503 0.3134455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0005725020 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000047 0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 471. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 1735 166. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 180. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1975 347. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393369 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004965 -0.000002684 0.000001719 2 6 0.000006006 -0.000008640 0.000002673 3 6 -0.000002951 -0.000001404 -0.000007791 4 6 -0.000002596 0.000002206 0.000001893 5 6 -0.000000964 -0.000000988 0.000007362 6 6 -0.000001621 -0.000003033 -0.000001105 7 6 -0.000005905 0.000005893 -0.000002789 8 6 0.000000472 0.000000442 0.000008985 9 1 -0.000002168 0.000000734 -0.000001104 10 1 -0.000003397 0.000001199 0.000001113 11 1 -0.000004207 0.000001398 0.000003075 12 1 -0.000002416 0.000000081 0.000002708 13 1 0.000000686 -0.000000585 0.000003360 14 8 -0.000002628 0.000005583 -0.000000137 15 6 -0.000006326 0.000005666 -0.000000190 16 6 -0.000000848 -0.000003080 0.000001570 17 6 0.000007413 0.000001472 -0.000000815 18 6 -0.000003853 0.000004549 0.000001307 19 6 -0.000001609 -0.000007231 -0.000005083 20 6 0.000010014 0.000000834 -0.000002865 21 1 -0.000000067 -0.000000119 -0.000003183 22 1 0.000000948 0.000001889 -0.000003249 23 1 0.000001060 0.000000191 -0.000002865 24 1 0.000002001 -0.000000548 -0.000000534 25 1 0.000003239 -0.000001361 0.000000723 26 8 -0.000001376 0.000002379 -0.000006299 27 1 0.000005825 -0.000006561 0.000001229 28 1 0.000000303 0.000001716 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010014 RMS 0.000003669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010277 RMS 0.000001793 Search for a local minimum. Step number 28 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 DE= 5.76D-09 DEPred=-1.75D-08 R=-3.30D-01 Trust test=-3.30D-01 RLast= 3.12D-03 DXMaxT set to 6.14D-01 ITU= -1 0 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 1 ITU= 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00155 0.00232 0.00388 0.01221 0.01493 Eigenvalues --- 0.01756 0.02017 0.02108 0.02118 0.02167 Eigenvalues --- 0.02168 0.02179 0.02188 0.02198 0.02200 Eigenvalues --- 0.02203 0.02206 0.02212 0.02223 0.02233 Eigenvalues --- 0.02245 0.02443 0.04197 0.06150 0.07116 Eigenvalues --- 0.08838 0.14988 0.15666 0.15806 0.15864 Eigenvalues --- 0.15965 0.15997 0.16002 0.16005 0.16021 Eigenvalues --- 0.16109 0.16143 0.18120 0.20523 0.21775 Eigenvalues --- 0.21925 0.22006 0.22102 0.22760 0.23487 Eigenvalues --- 0.24064 0.25463 0.26480 0.29976 0.31232 Eigenvalues --- 0.33426 0.35188 0.35520 0.35569 0.35576 Eigenvalues --- 0.35582 0.35585 0.35605 0.35615 0.35633 Eigenvalues --- 0.35749 0.36148 0.39889 0.41892 0.42435 Eigenvalues --- 0.42575 0.44204 0.44552 0.45180 0.46187 Eigenvalues --- 0.46810 0.46936 0.47046 0.47642 0.48043 Eigenvalues --- 0.51021 0.57395 0.95651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.51288503D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19715 -0.20360 0.01790 -0.01146 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016536 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91168 0.00000 0.00001 -0.00000 0.00001 2.91169 R2 2.87697 -0.00000 -0.00001 -0.00000 -0.00001 2.87696 R3 2.68260 0.00000 0.00001 -0.00000 0.00001 2.68260 R4 2.06680 -0.00000 0.00001 -0.00001 -0.00000 2.06680 R5 2.80229 -0.00000 -0.00000 -0.00001 -0.00001 2.80228 R6 2.31045 0.00001 0.00000 0.00001 0.00001 2.31046 R7 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R8 2.64896 0.00000 0.00001 0.00001 0.00001 2.64898 R9 2.62545 0.00000 0.00000 0.00001 0.00001 2.62545 R10 2.04271 -0.00000 0.00000 -0.00000 -0.00000 2.04271 R11 2.63014 -0.00000 -0.00000 -0.00001 -0.00001 2.63014 R12 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R13 2.63485 0.00000 0.00000 0.00001 0.00001 2.63486 R14 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 R15 2.61953 -0.00000 -0.00000 -0.00001 -0.00001 2.61952 R16 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R17 2.04473 0.00000 -0.00000 0.00000 -0.00000 2.04473 R18 2.63433 -0.00000 0.00001 -0.00000 0.00001 2.63434 R19 2.64036 -0.00001 -0.00000 -0.00001 -0.00002 2.64035 R20 2.63186 -0.00000 -0.00000 -0.00001 -0.00001 2.63185 R21 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R22 2.62850 0.00000 0.00000 0.00001 0.00001 2.62851 R23 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R24 2.63338 -0.00000 -0.00000 -0.00001 -0.00001 2.63337 R25 2.04730 -0.00000 -0.00000 -0.00000 -0.00000 2.04730 R26 2.62659 0.00000 0.00000 0.00001 0.00001 2.62660 R27 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R28 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R29 1.84134 -0.00000 0.00001 -0.00001 -0.00000 1.84134 A1 1.95210 -0.00000 0.00002 -0.00002 -0.00000 1.95210 A2 1.89475 0.00000 -0.00000 -0.00001 -0.00001 1.89474 A3 1.89309 0.00000 -0.00004 0.00003 -0.00001 1.89308 A4 1.93798 -0.00000 -0.00001 -0.00000 -0.00002 1.93796 A5 1.89825 0.00000 0.00002 -0.00000 0.00002 1.89826 A6 1.88605 -0.00000 0.00001 0.00000 0.00001 1.88607 A7 2.11361 0.00000 0.00001 0.00001 0.00003 2.11364 A8 2.04685 -0.00000 -0.00001 -0.00001 -0.00002 2.04684 A9 2.12270 -0.00000 -0.00000 -0.00001 -0.00001 2.12269 A10 2.13746 0.00000 0.00001 0.00002 0.00003 2.13749 A11 2.06571 -0.00000 -0.00001 -0.00001 -0.00002 2.06569 A12 2.07986 -0.00000 -0.00000 -0.00001 -0.00001 2.07985 A13 2.09925 0.00000 0.00000 0.00000 0.00001 2.09926 A14 2.10745 0.00000 0.00000 0.00000 0.00001 2.10745 A15 2.07645 -0.00000 -0.00000 -0.00001 -0.00001 2.07644 A16 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A17 2.09044 -0.00000 -0.00000 -0.00000 -0.00001 2.09043 A18 2.09690 0.00000 0.00000 0.00000 0.00001 2.09691 A19 2.09546 0.00000 -0.00000 0.00000 -0.00000 2.09546 A20 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A21 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A22 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A23 2.09595 -0.00000 0.00000 -0.00001 -0.00000 2.09595 A24 2.09353 -0.00000 -0.00000 0.00000 -0.00000 2.09353 A25 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A26 2.07608 -0.00000 -0.00000 -0.00001 -0.00001 2.07607 A27 2.10489 0.00000 -0.00000 0.00000 0.00000 2.10490 A28 2.09938 -0.00000 0.00000 -0.00000 0.00000 2.09939 A29 2.10532 0.00000 -0.00000 0.00000 0.00000 2.10532 A30 2.07782 0.00000 -0.00000 -0.00000 -0.00000 2.07782 A31 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A32 2.08997 -0.00000 0.00000 -0.00000 -0.00000 2.08997 A33 2.08857 0.00000 -0.00000 0.00000 -0.00000 2.08857 A34 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A35 2.09084 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A36 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A37 2.08955 -0.00000 -0.00000 -0.00000 -0.00001 2.08954 A38 2.09726 0.00000 0.00000 -0.00000 0.00000 2.09726 A39 2.09638 0.00000 0.00000 0.00000 0.00001 2.09638 A40 2.09698 0.00000 0.00000 -0.00000 0.00000 2.09698 A41 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A42 2.09063 -0.00000 -0.00001 -0.00001 -0.00001 2.09062 A43 2.10247 0.00000 -0.00000 0.00000 0.00000 2.10247 A44 2.09472 0.00000 -0.00001 0.00001 0.00000 2.09472 A45 2.08599 -0.00000 0.00001 -0.00001 -0.00000 2.08598 A46 1.84118 -0.00001 0.00001 -0.00006 -0.00005 1.84113 D1 1.18406 0.00000 -0.00004 -0.00002 -0.00005 1.18400 D2 -1.95152 0.00000 -0.00008 0.00002 -0.00006 -1.95157 D3 -2.95479 -0.00000 -0.00004 -0.00003 -0.00008 -2.95487 D4 0.19282 0.00000 -0.00009 0.00001 -0.00008 0.19274 D5 -0.90943 -0.00000 -0.00005 -0.00002 -0.00007 -0.90950 D6 2.23819 0.00000 -0.00009 0.00002 -0.00007 2.23811 D7 -2.26465 0.00000 0.00027 0.00002 0.00028 -2.26437 D8 0.91645 0.00000 0.00027 -0.00004 0.00023 0.91668 D9 1.89896 0.00000 0.00027 0.00004 0.00030 1.89926 D10 -1.20313 0.00000 0.00027 -0.00002 0.00025 -1.20288 D11 -0.17419 0.00000 0.00024 0.00004 0.00028 -0.17391 D12 3.00691 0.00000 0.00025 -0.00002 0.00023 3.00714 D13 -0.17469 0.00000 0.00025 0.00003 0.00028 -0.17441 D14 1.97816 0.00000 0.00026 0.00000 0.00026 1.97842 D15 -2.22455 0.00000 0.00028 0.00000 0.00028 -2.22426 D16 0.20934 0.00000 -0.00002 -0.00000 -0.00003 0.20931 D17 -2.95155 0.00000 -0.00005 0.00001 -0.00004 -2.95159 D18 -2.93854 -0.00000 0.00002 -0.00004 -0.00002 -2.93856 D19 0.18376 -0.00000 0.00000 -0.00004 -0.00004 0.18372 D20 3.12025 -0.00000 -0.00002 0.00000 -0.00001 3.12024 D21 -0.01234 0.00000 -0.00001 0.00001 -0.00000 -0.01234 D22 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D23 -3.13449 0.00000 0.00001 0.00000 0.00001 -3.13448 D24 -3.12830 0.00000 0.00001 0.00000 0.00002 -3.12828 D25 0.01747 0.00000 0.00001 0.00000 0.00002 0.01749 D26 -0.00535 0.00000 -0.00001 0.00001 0.00000 -0.00534 D27 3.14042 0.00000 -0.00001 0.00001 0.00000 3.14042 D28 0.00675 -0.00000 0.00000 -0.00001 -0.00001 0.00674 D29 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D30 3.13950 -0.00000 -0.00000 -0.00001 -0.00002 3.13948 D31 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D32 -0.00440 0.00000 -0.00001 0.00001 0.00001 -0.00440 D33 3.13794 0.00000 -0.00000 0.00000 0.00000 3.13794 D34 3.13675 0.00000 -0.00001 0.00001 0.00000 3.13675 D35 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D36 -0.00281 -0.00000 0.00000 -0.00001 -0.00000 -0.00282 D37 3.13983 0.00000 0.00001 -0.00001 0.00000 3.13983 D38 3.13803 0.00000 -0.00000 0.00000 0.00000 3.13803 D39 -0.00251 0.00000 0.00000 0.00000 0.00001 -0.00251 D40 0.00770 -0.00000 0.00000 -0.00001 -0.00000 0.00770 D41 -3.13813 -0.00000 0.00001 -0.00001 -0.00000 -3.13813 D42 -3.13494 -0.00000 -0.00000 -0.00001 -0.00001 -3.13494 D43 0.00241 -0.00000 -0.00000 -0.00001 -0.00001 0.00241 D44 -3.10537 -0.00000 0.00001 -0.00006 -0.00004 -3.10541 D45 0.02825 -0.00000 0.00001 -0.00007 -0.00005 0.02820 D46 -0.00266 0.00000 0.00001 0.00000 0.00001 -0.00266 D47 3.13096 0.00000 0.00001 -0.00001 -0.00000 3.13096 D48 3.10528 0.00000 -0.00000 0.00005 0.00004 3.10533 D49 -0.02994 0.00000 0.00001 0.00005 0.00007 -0.02988 D50 0.00272 -0.00000 0.00000 -0.00001 -0.00001 0.00271 D51 -3.13251 0.00000 0.00002 -0.00001 0.00001 -3.13250 D52 -0.00008 -0.00000 -0.00002 0.00002 0.00000 -0.00008 D53 3.13724 -0.00000 -0.00000 -0.00001 -0.00002 3.13722 D54 -3.13371 -0.00000 -0.00002 0.00003 0.00001 -3.13370 D55 0.00361 -0.00000 -0.00000 -0.00000 -0.00001 0.00360 D56 0.00279 -0.00000 0.00002 -0.00003 -0.00001 0.00279 D57 -3.14084 -0.00000 0.00001 -0.00003 -0.00001 -3.14086 D58 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450 D59 0.00504 -0.00000 -0.00000 0.00001 0.00001 0.00504 D60 -0.00274 0.00000 -0.00001 0.00002 0.00000 -0.00274 D61 3.14089 0.00000 -0.00001 0.00001 -0.00000 3.14089 D62 3.14090 0.00000 -0.00001 0.00002 0.00001 3.14091 D63 0.00134 0.00000 -0.00001 0.00001 0.00001 0.00135 D64 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 D65 3.13523 -0.00000 -0.00002 -0.00000 -0.00002 3.13521 D66 3.13953 0.00000 -0.00000 0.00001 0.00001 3.13954 D67 -0.00839 -0.00000 -0.00002 0.00000 -0.00002 -0.00841 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.942377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4196 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.394 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3972 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0846 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3899 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0842 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8473 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5611 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4659 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.0378 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7615 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.0628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1011 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.276 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.6219 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.4675 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3565 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1669 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2783 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7478 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.9719 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0831 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7731 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1437 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0613 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9507 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.988 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9607 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0889 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9503 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4476 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.9505 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6015 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.2859 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.626 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0501 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5859 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7464 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6662 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.031 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7961 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1725 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7221 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1641 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1136 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1481 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0673 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7844 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4624 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0184 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.5182 -DE/DX = 0.0 ! ! A46 A(1,26,27) 105.4918 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 67.8415 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -111.8136 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -169.2971 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 11.0478 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.1063 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 128.2386 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -129.755 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 52.5087 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 108.8023 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -68.934 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -9.9806 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 172.2831 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -10.0087 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 113.3403 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -127.4571 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 11.9943 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.1113 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -168.3657 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 10.5287 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7774 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.707 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1084 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.5928 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.2381 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.001 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3063 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9327 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3865 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5882 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.88 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.0947 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2524 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7906 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.7223 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2348 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1612 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8989 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7958 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1441 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4414 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8017 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.6187 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1383 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.9244 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.6189 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.1526 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3907 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 177.9197 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.7157 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1557 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.4797 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.0047 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.7506 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.5483 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.207 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1601 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9571 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5942 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2886 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.157 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9595 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9602 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0767 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0018 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.6354 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.882 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.4807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380181 0.753471 -0.671370 2 6 0 0.608931 1.376696 0.719067 3 6 0 1.125931 0.564467 1.846899 4 6 0 1.660516 -0.716919 1.667196 5 6 0 2.155499 -1.428071 2.753236 6 6 0 2.114717 -0.871945 4.028462 7 6 0 1.581707 0.402447 4.217950 8 6 0 1.095069 1.117401 3.134639 9 1 0 0.682145 2.108422 3.269352 10 1 0 1.548254 0.834959 5.210294 11 1 0 2.498188 -1.429755 4.874304 12 1 0 2.573255 -2.415860 2.603884 13 1 0 1.702958 -1.165206 0.684496 14 8 0 0.340855 2.562069 0.852758 15 6 0 -0.760308 -0.254959 -0.659554 16 6 0 -0.579772 -1.526844 -1.200877 17 6 0 -1.631344 -2.439466 -1.232250 18 6 0 -2.875505 -2.085791 -0.720685 19 6 0 -3.064729 -0.815091 -0.180842 20 6 0 -2.013852 0.094120 -0.150639 21 1 0 -2.174041 1.082059 0.266330 22 1 0 -4.031718 -0.533468 0.218580 23 1 0 -3.694822 -2.794256 -0.743357 24 1 0 -1.477919 -3.423169 -1.659645 25 1 0 0.385839 -1.806279 -1.608069 26 8 0 0.127180 1.798086 -1.598703 27 1 0 0.010469 2.601648 -1.060081 28 1 0 1.297817 0.243143 -0.977479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540796 0.000000 3 C 2.633163 1.482906 0.000000 4 C 3.044699 2.527449 1.400008 0.000000 5 C 4.431569 3.794263 2.419021 1.389327 0.000000 6 C 5.266784 4.275028 2.792883 2.409545 1.391812 7 C 5.047013 3.760005 2.419890 2.786671 2.413591 8 C 3.889630 2.477610 1.401772 2.416164 2.783776 9 H 4.178082 2.654192 2.145720 3.392148 3.865738 10 H 5.997084 4.620273 3.400581 3.869686 3.395171 11 H 6.325104 5.358307 3.876235 3.390483 2.148574 12 H 5.057818 4.668467 3.398547 2.144033 1.082845 13 H 2.696189 2.767554 2.162386 1.080955 2.133911 14 O 2.365490 1.222640 2.365391 3.627199 4.777652 15 C 1.522427 2.537264 3.242169 3.389330 4.639532 16 C 2.530163 3.678280 4.070865 3.728366 4.809000 17 C 3.815189 4.836276 5.109534 4.712781 5.589920 18 C 4.320107 5.118885 5.443146 5.305777 6.149123 19 C 3.816858 4.371446 4.855568 5.074724 6.019579 20 C 2.537184 3.046372 3.750949 4.178910 5.304059 21 H 2.740675 2.834910 3.695391 4.461230 5.588414 22 H 4.681141 5.043296 5.518897 5.876536 6.745847 23 H 5.403443 6.169102 6.421067 6.229426 6.951178 24 H 4.676916 5.749080 5.914146 5.314268 6.054392 25 H 2.725758 3.949261 4.254994 3.679520 4.721835 26 O 1.419569 2.404519 3.793612 4.398007 5.784595 27 H 1.924459 2.241435 3.720873 4.601476 5.948208 28 H 1.093706 2.153549 2.847789 2.836824 4.176937 6 7 8 9 10 6 C 0.000000 7 C 1.394302 0.000000 8 C 2.407509 1.386196 0.000000 9 H 3.392801 2.149280 1.082024 0.000000 10 H 2.152005 1.083020 2.143244 2.477723 0.000000 11 H 1.083352 2.151209 3.388685 4.288658 2.478748 12 H 2.150199 3.395766 3.866609 4.948563 4.290900 13 H 3.381961 3.867498 3.403385 4.294204 4.950499 14 O 5.002412 4.186669 2.804083 2.482377 4.840335 15 C 5.533889 5.450437 4.440912 4.806510 6.400976 16 C 5.919050 6.144742 5.347320 5.898351 7.156097 17 C 6.645689 6.935766 6.257344 6.804406 7.895447 18 C 6.995007 7.102688 6.394484 6.794754 7.954680 19 C 6.674438 6.513151 5.659581 5.872804 7.284684 20 C 5.953423 5.666364 4.637407 4.798140 6.478969 21 H 6.030357 5.493889 4.349198 4.269585 6.193490 22 H 7.239367 6.955677 6.124763 6.205425 7.610906 23 H 7.759915 7.916770 7.299519 7.700385 8.723933 24 H 7.195161 7.651325 7.086763 7.717473 8.630495 25 H 5.969295 6.344373 5.616422 6.261143 7.403879 26 O 6.537917 6.156047 4.879003 4.909405 7.022073 27 H 6.510528 5.929830 4.579849 4.408901 6.693547 28 H 5.193283 5.205617 4.208913 4.679090 6.221053 11 12 13 14 15 11 H 0.000000 12 H 2.476458 0.000000 13 H 4.272806 2.450633 0.000000 14 O 6.063133 5.729731 3.971929 0.000000 15 C 6.528516 5.141222 2.950034 3.381611 0.000000 16 C 6.811101 5.020771 2.982662 4.667353 1.394029 17 C 7.440602 5.691672 4.051571 5.766471 2.420487 18 C 7.785297 6.391454 4.876918 5.867137 2.798167 19 C 7.541774 6.488761 4.858212 4.906276 2.419352 20 C 6.923204 5.910071 4.012235 3.555591 1.397220 21 H 7.026547 6.343218 4.500687 2.976412 2.154882 22 H 8.069620 7.270402 5.788150 5.394806 3.398648 23 H 8.471915 7.115898 5.816236 6.893801 3.881550 24 H 7.904152 5.966939 4.550975 6.741156 3.398927 25 H 6.828247 4.785073 2.720594 5.013996 2.149402 26 O 7.611863 6.434466 4.059209 2.576624 2.425826 27 H 7.593279 6.720706 4.482997 1.941565 2.985753 28 H 6.203454 4.639309 2.215794 3.105312 2.141275 16 17 18 19 20 16 C 0.000000 17 C 1.392719 0.000000 18 C 2.411098 1.390943 0.000000 19 C 2.778862 2.408037 1.393525 0.000000 20 C 2.405641 2.781232 2.412344 1.389934 0.000000 21 H 3.391278 3.865411 3.391389 2.143004 1.084227 22 H 3.862329 3.391096 2.151454 1.083475 2.145220 23 H 3.393994 2.150078 1.083383 2.151868 3.394067 24 H 2.147832 1.083456 2.150227 3.392182 3.864666 25 H 1.084571 2.147369 3.391451 3.863398 3.390300 26 O 3.422456 4.602558 4.987136 4.362030 3.095870 27 H 4.172847 5.304529 5.515081 4.680171 3.348531 28 H 2.590000 3.980111 4.786072 4.559199 3.416581 21 22 23 24 25 21 H 0.000000 22 H 2.462351 0.000000 23 H 4.284631 2.479917 0.000000 24 H 4.948843 4.289522 2.479874 0.000000 25 H 4.290554 4.946868 4.286680 2.467912 0.000000 26 O 3.047402 5.102460 6.035638 5.462743 3.613646 27 H 2.973314 5.272874 6.553265 6.234838 4.457691 28 H 3.782147 5.517030 5.848680 4.648861 2.330124 26 27 28 26 O 0.000000 27 H 0.974396 0.000000 28 H 2.043076 2.688240 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686610 1.279664 -0.876544 2 6 0 0.621410 1.424108 -0.075125 3 6 0 1.631126 0.338259 -0.054715 4 6 0 1.581511 -0.750759 -0.933123 5 6 0 2.566078 -1.730089 -0.891054 6 6 0 3.603803 -1.636901 0.031760 7 6 0 3.660344 -0.557542 0.912591 8 6 0 2.683861 0.425271 0.866774 9 1 0 2.719373 1.268989 1.543277 10 1 0 4.466733 -0.485430 1.631944 11 1 0 4.368541 -2.403533 0.064964 12 1 0 2.523327 -2.565426 -1.578758 13 1 0 0.784900 -0.839986 -1.658321 14 8 0 0.786532 2.464762 0.545054 15 6 0 -1.600783 0.217182 -0.282235 16 6 0 -2.143275 -0.777629 -1.094252 17 6 0 -3.014363 -1.727094 -0.565681 18 6 0 -3.350501 -1.688719 0.783489 19 6 0 -2.814859 -0.695388 1.600981 20 6 0 -1.945763 0.251199 1.071299 21 1 0 -1.539653 1.023112 1.715328 22 1 0 -3.073415 -0.659848 2.652553 23 1 0 -4.027359 -2.426641 1.197074 24 1 0 -3.431714 -2.492234 -1.209309 25 1 0 -1.890967 -0.808666 -2.148611 26 8 0 -1.332998 2.542851 -0.917987 27 1 0 -0.844959 3.105675 -0.289898 28 1 0 -0.434950 0.993711 -1.901771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146840 0.3798503 0.3134455 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14163 -19.13314 -10.28429 -10.24651 -10.20226 Alpha occ. eigenvalues -- -10.19724 -10.19492 -10.19383 -10.19318 -10.18945 Alpha occ. eigenvalues -- -10.18898 -10.18397 -10.18367 -10.18266 -10.18242 Alpha occ. eigenvalues -- -10.18174 -1.08186 -1.02981 -0.88108 -0.87181 Alpha occ. eigenvalues -- -0.79756 -0.77387 -0.76780 -0.75933 -0.71209 Alpha occ. eigenvalues -- -0.64917 -0.62635 -0.62094 -0.60361 -0.57470 Alpha occ. eigenvalues -- -0.54920 -0.53286 -0.51399 -0.49274 -0.48067 Alpha occ. eigenvalues -- -0.47324 -0.46172 -0.45658 -0.44838 -0.44128 Alpha occ. eigenvalues -- -0.43315 -0.42710 -0.41648 -0.38397 -0.38180 Alpha occ. eigenvalues -- -0.38048 -0.36877 -0.36657 -0.35933 -0.35389 Alpha occ. eigenvalues -- -0.30482 -0.29169 -0.27825 -0.27541 -0.26760 Alpha occ. eigenvalues -- -0.25982 Alpha virt. eigenvalues -- -0.08462 -0.03480 -0.02537 -0.02296 -0.00175 Alpha virt. eigenvalues -- 0.01033 0.01346 0.01554 0.01946 0.03379 Alpha virt. eigenvalues -- 0.03645 0.03960 0.04195 0.04347 0.05447 Alpha virt. eigenvalues -- 0.05711 0.06469 0.07088 0.07554 0.07807 Alpha virt. eigenvalues -- 0.08218 0.08985 0.09673 0.10683 0.10797 Alpha virt. eigenvalues -- 0.11020 0.11313 0.11791 0.12239 0.12518 Alpha virt. eigenvalues -- 0.12835 0.13300 0.14162 0.14565 0.14904 Alpha virt. eigenvalues -- 0.15174 0.15594 0.15790 0.16235 0.16273 Alpha virt. eigenvalues -- 0.16396 0.16954 0.17577 0.17784 0.18325 Alpha virt. eigenvalues -- 0.18865 0.19128 0.19612 0.19961 0.20140 Alpha virt. eigenvalues -- 0.20689 0.20842 0.21223 0.21415 0.21636 Alpha virt. eigenvalues -- 0.21844 0.22512 0.22709 0.23015 0.23150 Alpha virt. eigenvalues -- 0.23279 0.23754 0.24040 0.24437 0.24821 Alpha virt. eigenvalues -- 0.25136 0.25533 0.26052 0.26626 0.26898 Alpha virt. eigenvalues -- 0.27164 0.27345 0.27783 0.28731 0.29162 Alpha virt. eigenvalues -- 0.29485 0.29937 0.30488 0.31023 0.31298 Alpha virt. eigenvalues -- 0.31919 0.32642 0.32831 0.33769 0.33992 Alpha virt. eigenvalues -- 0.34596 0.35195 0.36167 0.36350 0.37120 Alpha virt. eigenvalues -- 0.39172 0.40717 0.41097 0.43313 0.44323 Alpha virt. eigenvalues -- 0.45660 0.45925 0.47065 0.48628 0.48724 Alpha virt. eigenvalues -- 0.49784 0.50617 0.50745 0.51063 0.51422 Alpha virt. eigenvalues -- 0.51494 0.52009 0.52705 0.53055 0.53384 Alpha virt. eigenvalues -- 0.54163 0.55009 0.55467 0.55695 0.56450 Alpha virt. eigenvalues -- 0.57105 0.57594 0.58932 0.60214 0.60702 Alpha virt. eigenvalues -- 0.61180 0.61447 0.61906 0.62682 0.63551 Alpha virt. eigenvalues -- 0.63677 0.64138 0.64429 0.64790 0.65155 Alpha virt. eigenvalues -- 0.65756 0.66554 0.66982 0.67684 0.67935 Alpha virt. eigenvalues -- 0.68705 0.69343 0.70040 0.70837 0.71423 Alpha virt. eigenvalues -- 0.71504 0.72329 0.73522 0.74055 0.75144 Alpha virt. eigenvalues -- 0.75731 0.75973 0.76841 0.77392 0.77850 Alpha virt. eigenvalues -- 0.78783 0.79521 0.79809 0.80233 0.80883 Alpha virt. eigenvalues -- 0.81061 0.81292 0.82097 0.82344 0.82728 Alpha virt. eigenvalues -- 0.83033 0.84097 0.84208 0.84544 0.84860 Alpha virt. eigenvalues -- 0.85734 0.87032 0.87714 0.89740 0.91241 Alpha virt. eigenvalues -- 0.91595 0.93927 0.96389 0.98161 0.99231 Alpha virt. eigenvalues -- 0.99853 1.01899 1.02932 1.04731 1.05643 Alpha virt. eigenvalues -- 1.07722 1.08715 1.08962 1.10641 1.12642 Alpha virt. eigenvalues -- 1.13487 1.13765 1.15227 1.15702 1.16393 Alpha virt. eigenvalues -- 1.17426 1.18420 1.19135 1.19499 1.20888 Alpha virt. eigenvalues -- 1.21240 1.22219 1.23320 1.23705 1.23938 Alpha virt. eigenvalues -- 1.24282 1.26661 1.27767 1.28579 1.31031 Alpha virt. eigenvalues -- 1.31387 1.32335 1.32976 1.33264 1.33733 Alpha virt. eigenvalues -- 1.33827 1.34481 1.34724 1.35107 1.36972 Alpha virt. eigenvalues -- 1.38122 1.39039 1.40770 1.41039 1.42609 Alpha virt. eigenvalues -- 1.44711 1.46538 1.48084 1.49229 1.49313 Alpha virt. eigenvalues -- 1.51374 1.53453 1.54742 1.54967 1.56308 Alpha virt. eigenvalues -- 1.56813 1.57696 1.59860 1.60432 1.61425 Alpha virt. eigenvalues -- 1.63295 1.63889 1.65308 1.65826 1.67504 Alpha virt. eigenvalues -- 1.69485 1.70873 1.71599 1.74205 1.75677 Alpha virt. eigenvalues -- 1.76786 1.77581 1.78282 1.79197 1.80538 Alpha virt. eigenvalues -- 1.83798 1.88356 1.90783 1.93861 1.94370 Alpha virt. eigenvalues -- 1.95067 1.99341 1.99752 2.02520 2.04691 Alpha virt. eigenvalues -- 2.08739 2.11260 2.12347 2.16869 2.18916 Alpha virt. eigenvalues -- 2.19804 2.22333 2.23741 2.25746 2.31198 Alpha virt. eigenvalues -- 2.33173 2.33880 2.34078 2.35780 2.39924 Alpha virt. eigenvalues -- 2.43361 2.46800 2.49012 2.56249 2.58802 Alpha virt. eigenvalues -- 2.60043 2.63639 2.64305 2.64583 2.65828 Alpha virt. eigenvalues -- 2.66481 2.66748 2.68111 2.68407 2.73625 Alpha virt. eigenvalues -- 2.74025 2.74861 2.75403 2.76879 2.77024 Alpha virt. eigenvalues -- 2.77420 2.78290 2.81044 2.82776 2.82965 Alpha virt. eigenvalues -- 2.83896 2.84227 2.84934 2.87909 2.89464 Alpha virt. eigenvalues -- 2.90359 2.91699 2.92533 2.96146 2.97637 Alpha virt. eigenvalues -- 2.99418 3.00204 3.01686 3.04647 3.06228 Alpha virt. eigenvalues -- 3.07594 3.09709 3.10427 3.11764 3.12316 Alpha virt. eigenvalues -- 3.13625 3.14281 3.15764 3.16470 3.18358 Alpha virt. eigenvalues -- 3.18659 3.22037 3.23767 3.25928 3.27950 Alpha virt. eigenvalues -- 3.28365 3.28929 3.29655 3.30238 3.30531 Alpha virt. eigenvalues -- 3.31545 3.32171 3.33371 3.35029 3.35236 Alpha virt. eigenvalues -- 3.36522 3.38228 3.40980 3.41812 3.43771 Alpha virt. eigenvalues -- 3.44783 3.45264 3.46401 3.47908 3.48610 Alpha virt. eigenvalues -- 3.49193 3.51151 3.52627 3.55140 3.55881 Alpha virt. eigenvalues -- 3.56136 3.56725 3.57850 3.58220 3.58657 Alpha virt. eigenvalues -- 3.59946 3.60903 3.61672 3.62391 3.63401 Alpha virt. eigenvalues -- 3.64198 3.65306 3.66799 3.68007 3.69699 Alpha virt. eigenvalues -- 3.69968 3.72043 3.74018 3.74834 3.75335 Alpha virt. eigenvalues -- 3.75682 3.76158 3.76730 3.77192 3.80099 Alpha virt. eigenvalues -- 3.82999 3.84948 3.85056 3.86878 3.88972 Alpha virt. eigenvalues -- 3.89541 3.91066 3.92178 3.92986 3.93532 Alpha virt. eigenvalues -- 3.94485 3.94836 3.96557 3.97674 4.00360 Alpha virt. eigenvalues -- 4.03786 4.07851 4.10072 4.11253 4.12696 Alpha virt. eigenvalues -- 4.15259 4.18835 4.28695 4.37686 4.53015 Alpha virt. eigenvalues -- 4.53216 4.56759 4.58486 4.64369 4.66587 Alpha virt. eigenvalues -- 4.81746 4.82808 4.87294 4.92973 5.10717 Alpha virt. eigenvalues -- 5.14959 5.28580 5.29572 5.34367 5.61124 Alpha virt. eigenvalues -- 5.78344 6.05320 6.80852 6.87898 6.91191 Alpha virt. eigenvalues -- 7.02911 7.03853 7.09651 7.21288 7.24651 Alpha virt. eigenvalues -- 7.26922 7.40510 23.66889 23.68509 23.90078 Alpha virt. eigenvalues -- 23.98462 23.99849 24.00284 24.04194 24.08299 Alpha virt. eigenvalues -- 24.09385 24.11180 24.13430 24.14089 24.17333 Alpha virt. eigenvalues -- 24.19994 50.02005 50.03647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.413143 -0.989695 -0.703644 0.435698 0.068629 -0.004507 2 C -0.989695 9.044574 -2.929360 0.158677 0.203265 0.052330 3 C -0.703644 -2.929360 10.388109 -0.437561 -0.113623 -0.739687 4 C 0.435698 0.158677 -0.437561 9.260159 -1.349761 0.326271 5 C 0.068629 0.203265 -0.113623 -1.349761 7.610031 0.029628 6 C -0.004507 0.052330 -0.739687 0.326271 0.029628 5.428431 7 C -0.146081 -0.642652 0.771353 -0.477891 0.496976 0.138849 8 C -0.436344 0.798005 -1.464685 -1.673193 -0.829273 0.464257 9 H 0.003240 0.014586 -0.122783 0.005638 -0.008399 0.029323 10 H 0.000462 0.004207 0.023098 -0.009968 0.023833 -0.083758 11 H 0.000373 0.000191 -0.004483 0.034981 -0.081211 0.453431 12 H 0.000558 0.000647 0.035513 -0.067567 0.442775 -0.084320 13 H 0.004075 -0.012244 -0.080502 0.406209 -0.014663 0.019071 14 O -0.058170 0.421455 0.026961 -0.004615 -0.002497 -0.007424 15 C -3.221639 0.323180 0.154596 0.322446 -0.123198 -0.015813 16 C 1.931705 -0.226041 -0.451669 0.066362 0.296996 0.022653 17 C -0.304732 -0.075334 0.008504 -0.046366 0.009270 0.007576 18 C 0.071142 -0.003384 0.038856 -0.021786 -0.003456 -0.001621 19 C 0.110520 -0.131345 0.035246 -0.086981 -0.027572 0.002805 20 C -0.978208 0.179298 0.745041 -0.298825 -0.204419 -0.027534 21 H 0.013203 0.013612 -0.015358 -0.004444 -0.000541 0.000036 22 H 0.003605 0.000650 -0.000132 0.000097 -0.000046 -0.000001 23 H 0.001148 -0.000483 0.000120 -0.000105 -0.000005 -0.000001 24 H 0.005245 0.001669 -0.000231 -0.000004 -0.000264 -0.000026 25 H 0.001275 0.006437 -0.017160 0.003296 0.006733 0.000215 26 O 0.462020 -0.104219 0.018072 -0.010600 -0.009761 -0.000817 27 H 0.040137 -0.093046 0.019517 -0.002596 0.001196 0.000227 28 H 0.558449 -0.055169 -0.011410 -0.026396 0.018384 0.000583 7 8 9 10 11 12 1 C -0.146081 -0.436344 0.003240 0.000462 0.000373 0.000558 2 C -0.642652 0.798005 0.014586 0.004207 0.000191 0.000647 3 C 0.771353 -1.464685 -0.122783 0.023098 -0.004483 0.035513 4 C -0.477891 -1.673193 0.005638 -0.009968 0.034981 -0.067567 5 C 0.496976 -0.829273 -0.008399 0.023833 -0.081211 0.442775 6 C 0.138849 0.464257 0.029323 -0.083758 0.453431 -0.084320 7 C 6.622345 -0.859192 -0.076628 0.439260 -0.081534 0.021212 8 C -0.859192 9.506279 0.496269 -0.052404 0.022257 -0.003762 9 H -0.076628 0.496269 0.529953 -0.005236 -0.000320 0.000083 10 H 0.439260 -0.052404 -0.005236 0.551832 -0.004997 -0.000332 11 H -0.081534 0.022257 -0.000320 -0.004997 0.550469 -0.004946 12 H 0.021212 -0.003762 0.000083 -0.000332 -0.004946 0.551035 13 H -0.002880 0.009457 -0.000328 0.000096 -0.000373 -0.005212 14 O 0.030915 -0.136290 0.005976 0.000094 -0.000003 0.000019 15 C -0.063951 -0.326294 0.000043 0.000083 -0.000219 0.000801 16 C -0.019929 -0.005884 -0.000441 -0.000023 0.000117 -0.000502 17 C -0.010642 0.052850 0.000061 0.000003 -0.000042 -0.000056 18 C 0.007451 0.014624 0.000001 -0.000009 0.000012 0.000014 19 C 0.015667 0.108424 0.000366 0.000009 -0.000024 -0.000003 20 C 0.096960 0.148865 0.000304 -0.000126 -0.000006 -0.000106 21 H -0.001236 0.003962 0.000020 0.000000 -0.000000 0.000000 22 H 0.000025 -0.000234 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000027 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000061 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000081 -0.002340 0.000000 -0.000000 0.000000 -0.000004 26 O 0.007794 0.003291 0.000072 -0.000000 -0.000000 -0.000002 27 H 0.000493 0.018656 -0.000015 -0.000000 0.000000 -0.000000 28 H -0.001891 0.027089 0.000040 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.004075 -0.058170 -3.221639 1.931705 -0.304732 0.071142 2 C -0.012244 0.421455 0.323180 -0.226041 -0.075334 -0.003384 3 C -0.080502 0.026961 0.154596 -0.451669 0.008504 0.038856 4 C 0.406209 -0.004615 0.322446 0.066362 -0.046366 -0.021786 5 C -0.014663 -0.002497 -0.123198 0.296996 0.009270 -0.003456 6 C 0.019071 -0.007424 -0.015813 0.022653 0.007576 -0.001621 7 C -0.002880 0.030915 -0.063951 -0.019929 -0.010642 0.007451 8 C 0.009457 -0.136290 -0.326294 -0.005884 0.052850 0.014624 9 H -0.000328 0.005976 0.000043 -0.000441 0.000061 0.000001 10 H 0.000096 0.000094 0.000083 -0.000023 0.000003 -0.000009 11 H -0.000373 -0.000003 -0.000219 0.000117 -0.000042 0.000012 12 H -0.005212 0.000019 0.000801 -0.000502 -0.000056 0.000014 13 H 0.554795 0.000372 -0.008063 0.018449 0.002910 -0.000775 14 O 0.000372 8.213216 0.064801 0.026773 0.003634 -0.000203 15 C -0.008063 0.064801 12.553941 -3.712055 0.592893 -0.971419 16 C 0.018449 0.026773 -3.712055 11.212286 -0.662994 0.532139 17 C 0.002910 0.003634 0.592893 -0.662994 6.143112 0.047077 18 C -0.000775 -0.000203 -0.971419 0.532139 0.047077 5.587384 19 C 0.001374 0.004405 -0.511854 -0.252153 0.609440 0.218045 20 C -0.011524 -0.098626 0.085763 -3.064406 -0.492769 0.268837 21 H 0.000016 0.000608 -0.052457 0.040165 -0.011309 0.022043 22 H 0.000001 0.000007 0.033117 -0.010560 0.027322 -0.087755 23 H -0.000000 -0.000000 -0.009332 0.027979 -0.085064 0.460704 24 H 0.000016 -0.000003 0.005950 -0.034331 0.435188 -0.076698 25 H 0.001218 -0.000108 -0.082565 0.466280 -0.060610 0.017109 26 O 0.000452 -0.047799 -0.063939 0.009427 -0.031573 0.005454 27 H -0.000142 0.059564 -0.019046 0.052859 0.006062 -0.000301 28 H 0.001658 0.001429 -0.278134 0.140023 0.011866 -0.000385 19 20 21 22 23 24 1 C 0.110520 -0.978208 0.013203 0.003605 0.001148 0.005245 2 C -0.131345 0.179298 0.013612 0.000650 -0.000483 0.001669 3 C 0.035246 0.745041 -0.015358 -0.000132 0.000120 -0.000231 4 C -0.086981 -0.298825 -0.004444 0.000097 -0.000105 -0.000004 5 C -0.027572 -0.204419 -0.000541 -0.000046 -0.000005 -0.000264 6 C 0.002805 -0.027534 0.000036 -0.000001 -0.000001 -0.000026 7 C 0.015667 0.096960 -0.001236 0.000025 -0.000002 0.000020 8 C 0.108424 0.148865 0.003962 -0.000234 -0.000027 0.000061 9 H 0.000366 0.000304 0.000020 -0.000000 0.000000 -0.000000 10 H 0.000009 -0.000126 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000024 -0.000006 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000003 -0.000106 0.000000 -0.000000 0.000000 -0.000000 13 H 0.001374 -0.011524 0.000016 0.000001 -0.000000 0.000016 14 O 0.004405 -0.098626 0.000608 0.000007 -0.000000 -0.000003 15 C -0.511854 0.085763 -0.052457 0.033117 -0.009332 0.005950 16 C -0.252153 -3.064406 0.040165 -0.010560 0.027979 -0.034331 17 C 0.609440 -0.492769 -0.011309 0.027322 -0.085064 0.435188 18 C 0.218045 0.268837 0.022043 -0.087755 0.460704 -0.076698 19 C 7.417458 -1.577041 -0.103101 0.455422 -0.089136 0.027702 20 C -1.577041 11.525550 0.439023 -0.079114 0.036935 -0.020972 21 H -0.103101 0.439023 0.544298 -0.005305 -0.000360 0.000084 22 H 0.455422 -0.079114 -0.005305 0.560008 -0.004969 -0.000362 23 H -0.089136 0.036935 -0.000360 -0.004969 0.560697 -0.005055 24 H 0.027702 -0.020972 0.000084 -0.000362 -0.005055 0.559441 25 H -0.000706 -0.000938 -0.000339 0.000091 -0.000385 -0.005219 26 O 0.047052 -0.102960 -0.000926 0.000063 -0.000010 0.000038 27 H 0.000354 -0.046875 -0.000788 -0.000003 0.000000 -0.000001 28 H 0.009493 -0.058218 -0.000189 0.000020 -0.000004 -0.000056 25 26 27 28 1 C 0.001275 0.462020 0.040137 0.558449 2 C 0.006437 -0.104219 -0.093046 -0.055169 3 C -0.017160 0.018072 0.019517 -0.011410 4 C 0.003296 -0.010600 -0.002596 -0.026396 5 C 0.006733 -0.009761 0.001196 0.018384 6 C 0.000215 -0.000817 0.000227 0.000583 7 C -0.000081 0.007794 0.000493 -0.001891 8 C -0.002340 0.003291 0.018656 0.027089 9 H 0.000000 0.000072 -0.000015 0.000040 10 H -0.000000 -0.000000 -0.000000 -0.000001 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000004 -0.000002 -0.000000 -0.000007 13 H 0.001218 0.000452 -0.000142 0.001658 14 O -0.000108 -0.047799 0.059564 0.001429 15 C -0.082565 -0.063939 -0.019046 -0.278134 16 C 0.466280 0.009427 0.052859 0.140023 17 C -0.060610 -0.031573 0.006062 0.011866 18 C 0.017109 0.005454 -0.000301 -0.000385 19 C -0.000706 0.047052 0.000354 0.009493 20 C -0.000938 -0.102960 -0.046875 -0.058218 21 H -0.000339 -0.000926 -0.000788 -0.000189 22 H 0.000091 0.000063 -0.000003 0.000020 23 H -0.000385 -0.000010 0.000000 -0.000004 24 H -0.005219 0.000038 -0.000001 -0.000056 25 H 0.548962 0.000974 -0.000011 0.006568 26 O 0.000974 8.025482 0.266047 -0.065078 27 H -0.000011 0.266047 0.409670 0.008436 28 H 0.006568 -0.065078 0.008436 0.580701 Mulliken charges: 1 1 C -0.281607 2 C 0.040190 3 C 0.827304 4 C -0.501175 5 C -0.439027 6 C -0.010175 7 C -0.264729 8 C 0.115575 9 H 0.128174 10 H 0.113878 11 H 0.116328 12 H 0.114161 13 H 0.116538 14 O -0.504492 15 C 1.322364 16 C -0.403226 17 C -0.176275 18 C -0.123103 19 C -0.283866 20 C -0.463907 21 H 0.119282 22 H 0.108057 23 H 0.107356 24 H 0.107811 25 H 0.111308 26 O -0.408554 27 H 0.279608 28 H 0.132200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149407 2 C 0.040190 3 C 0.827304 4 C -0.384636 5 C -0.324867 6 C 0.106153 7 C -0.150851 8 C 0.243749 14 O -0.504492 15 C 1.322364 16 C -0.291918 17 C -0.068464 18 C -0.015747 19 C -0.175810 20 C -0.344624 26 O -0.128946 Electronic spatial extent (au): = 3683.1261 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3176 Y= -5.0374 Z= -0.1473 Tot= 5.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4197 YY= -98.3563 ZZ= -87.2796 XY= 1.8534 XZ= -1.6439 YZ= 5.2076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2655 YY= -7.6711 ZZ= 3.4056 XY= 1.8534 XZ= -1.6439 YZ= 5.2076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.1809 YYY= -17.3532 ZZZ= 0.4321 XYY= 5.0073 XXY= -47.7811 XXZ= 28.0495 XZZ= -5.9456 YZZ= -4.1060 YYZ= -2.4125 XYZ= -4.3807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3122.7286 YYYY= -1250.5058 ZZZZ= -548.3963 XXXY= -1.7104 XXXZ= 55.4452 YYYX= -11.9027 YYYZ= 34.3138 ZZZX= -3.7845 ZZZY= 17.0641 XXYY= -678.2913 XXZZ= -595.5607 YYZZ= -310.7224 XXYZ= 11.9253 YYXZ= -33.5723 ZZXY= 20.3482 N-N= 1.011000572502D+03 E-N=-3.632378358610D+03 KE= 6.885201070858D+02 B after Tr= -0.357359 0.047378 0.334805 Rot= 0.984034 -0.140208 -0.060239 -0.091601 Ang= -20.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54079603 B2=1.48290561 B3=1.40000846 B4=1.38932676 B5=1.39181203 B6=1.39430226 B7=1.4017716 B8=1.08202412 B9=1.08301988 B10=1.08335222 B11=1.08284484 B12=1.08095456 B13=1.22263957 B14=1.52242746 B15=1.39402896 B16=1.39271934 B17=1.39094259 B18=1.39352531 B19=1.39721981 B20=1.08422685 B21=1.08347536 B22=1.08338294 B23=1.08345632 B24=1.08457079 B25=1.41956903 B26=0.97439616 B27=1.09370598 A1=121.1011173 A2=122.46750504 A3=120.27832898 A4=120.08313794 A5=120.06127578 A6=119.16691947 A7=118.9504603 A8=119.95032059 A9=119.98797685 A10=119.77312448 A11=118.9719294 A12=117.27602662 A13=111.84732455 A14=120.28586843 A15=120.58586366 A16=120.03096703 A17=119.7221444 A18=119.05012563 A19=120.01841957 A20=119.78443441 A21=120.11362858 A22=120.17248643 A23=119.74640495 A24=108.5611267 A25=105.49177328 A26=108.46593002 D1=11.99432575 D2=178.77743131 D3=0.38649434 D4=-0.25235613 D5=-0.10836163 D6=179.93274846 D7=-179.61867916 D8=179.79582286 D9=-179.58823914 D10=179.88004045 D11=-179.65505237 D12=67.84145947 D13=-129.75497741 D14=-177.92437346 D15=-0.00465541 D16=0.16010697 D17=-0.15256413 D18=-179.47971323 D19=179.88203828 D20=179.96020455 D21=-179.59418315 D22=179.39067248 D23=-169.29713801 D24=-10.00872164 D25=-52.10633251 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin N (PCM=ethanol)\\0,1\C,0.38018098 4,0.7534706826,-0.6713703457\C,0.6089308276,1.3766956338,0.7190672065\ C,1.1259306047,0.5644667412,1.8468989771\C,1.6605161926,-0.7169187168, 1.6671957943\C,2.155498795,-1.42807102,2.7532360672\C,2.1147166932,-0. 871944724,4.0284619606\C,1.5817072892,0.402446894,4.2179501075\C,1.095 0693412,1.1174014631,3.1346390132\H,0.682145122,2.1084222915,3.2693516 49\H,1.5482544304,0.8349588235,5.2102939989\H,2.4981876564,-1.42975534 22,4.874304359\H,2.5732550662,-2.4158597435,2.6038838297\H,1.702958156 ,-1.1652064403,0.6844956536\O,0.3408552675,2.5620688696,0.8527582961\C ,-0.7603081472,-0.2549589345,-0.6595536516\C,-0.5797723425,-1.52684422 71,-1.2008773596\C,-1.6313443479,-2.4394664107,-1.232249901\C,-2.87550 49493,-2.0857905497,-0.7206845884\C,-3.0647285281,-0.8150910313,-0.180 8420463\C,-2.0138522719,0.0941195238,-0.1506385656\H,-2.1740407749,1.0 820592114,0.2663298624\H,-4.0317182056,-0.5334676105,0.218580117\H,-3. 6948223258,-2.7942562137,-0.7433567832\H,-1.4779190504,-3.4231693243,- 1.659645334\H,0.3858387671,-1.8062788615,-1.6080692797\O,0.1271801564, 1.7980856578,-1.5987032831\H,0.0104689724,2.6016478626,-1.0600808105\H ,1.2978169879,0.2431426329,-0.9774785337\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-691.3753934\RMSD=5.803e-09\RMSF=3.669e-06\Dipole=0.4263995, -1.6942612,1.3077611\Quadrupole=3.4820581,-2.2423339,-1.2397242,-2.548 1946,1.8490637,4.8603815\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 1 days 7 hours 39 minutes 21.2 seconds. Elapsed time: 0 days 2 hours 38 minutes 58.7 seconds. File lengths (MBytes): RWF= 284 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 07:25:08 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" -------------------------------- C14H12O2 benzoin N (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.380180984,0.7534706826,-0.6713703457 C,0,0.6089308276,1.3766956338,0.7190672065 C,0,1.1259306047,0.5644667412,1.8468989771 C,0,1.6605161926,-0.7169187168,1.6671957943 C,0,2.155498795,-1.42807102,2.7532360672 C,0,2.1147166932,-0.871944724,4.0284619606 C,0,1.5817072892,0.402446894,4.2179501075 C,0,1.0950693412,1.1174014631,3.1346390132 H,0,0.682145122,2.1084222915,3.269351649 H,0,1.5482544304,0.8349588235,5.2102939989 H,0,2.4981876564,-1.4297553422,4.874304359 H,0,2.5732550662,-2.4158597435,2.6038838297 H,0,1.702958156,-1.1652064403,0.6844956536 O,0,0.3408552675,2.5620688696,0.8527582961 C,0,-0.7603081472,-0.2549589345,-0.6595536516 C,0,-0.5797723425,-1.5268442271,-1.2008773596 C,0,-1.6313443479,-2.4394664107,-1.232249901 C,0,-2.8755049493,-2.0857905497,-0.7206845884 C,0,-3.0647285281,-0.8150910313,-0.1808420463 C,0,-2.0138522719,0.0941195238,-0.1506385656 H,0,-2.1740407749,1.0820592114,0.2663298624 H,0,-4.0317182056,-0.5334676105,0.218580117 H,0,-3.6948223258,-2.7942562137,-0.7433567832 H,0,-1.4779190504,-3.4231693243,-1.659645334 H,0,0.3858387671,-1.8062788615,-1.6080692797 O,0,0.1271801564,1.7980856578,-1.5987032831 H,0,0.0104689724,2.6016478626,-1.0600808105 H,0,1.2978169879,0.2431426329,-0.9774785337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5224 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4196 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4829 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2226 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3862 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.394 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3972 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3927 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0846 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3909 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3935 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3899 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0842 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9744 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.5611 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.4659 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 111.0378 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.7615 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 108.0628 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1011 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.276 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.6219 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.4675 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3565 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1669 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2783 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.7478 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.9719 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0831 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7731 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1437 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0613 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9507 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.988 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9607 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0889 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9503 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4476 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.9505 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.6015 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.2859 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.626 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0501 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5859 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.7464 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.6662 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.031 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7961 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1725 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7221 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1641 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1136 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1481 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0673 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7844 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4624 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 120.0184 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.5182 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 105.4918 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 67.8415 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -111.8136 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -169.2971 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 11.0478 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -52.1063 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 128.2386 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -129.755 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 52.5087 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 108.8023 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -68.934 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -9.9806 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 172.2831 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -10.0087 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 113.3403 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -127.4571 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 11.9943 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.1113 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -168.3657 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 10.5287 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.7774 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.707 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.1084 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.5928 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.2381 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.001 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.3063 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9327 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.3865 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.5882 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.88 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.0947 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2524 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7906 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.7223 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2348 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1612 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8989 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7958 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1441 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.4414 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.8017 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.6187 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1383 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -177.9244 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.6189 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.1526 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.3907 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 177.9197 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.7157 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.1557 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.4797 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.0047 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.7506 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.5483 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.207 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1601 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.9571 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.5942 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.2886 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.157 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9595 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9602 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.0767 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0018 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.6354 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.882 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.4807 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 0.380181 0.753471 -0.671370 2 6 0 0.608931 1.376696 0.719067 3 6 0 1.125931 0.564467 1.846899 4 6 0 1.660516 -0.716919 1.667196 5 6 0 2.155499 -1.428071 2.753236 6 6 0 2.114717 -0.871945 4.028462 7 6 0 1.581707 0.402447 4.217950 8 6 0 1.095069 1.117401 3.134639 9 1 0 0.682145 2.108422 3.269352 10 1 0 1.548254 0.834959 5.210294 11 1 0 2.498188 -1.429755 4.874304 12 1 0 2.573255 -2.415860 2.603884 13 1 0 1.702958 -1.165206 0.684496 14 8 0 0.340855 2.562069 0.852758 15 6 0 -0.760308 -0.254959 -0.659554 16 6 0 -0.579772 -1.526844 -1.200877 17 6 0 -1.631344 -2.439466 -1.232250 18 6 0 -2.875505 -2.085791 -0.720685 19 6 0 -3.064729 -0.815091 -0.180842 20 6 0 -2.013852 0.094120 -0.150639 21 1 0 -2.174041 1.082059 0.266330 22 1 0 -4.031718 -0.533468 0.218580 23 1 0 -3.694822 -2.794256 -0.743357 24 1 0 -1.477919 -3.423169 -1.659645 25 1 0 0.385839 -1.806279 -1.608069 26 8 0 0.127180 1.798086 -1.598703 27 1 0 0.010469 2.601648 -1.060081 28 1 0 1.297817 0.243143 -0.977479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540796 0.000000 3 C 2.633163 1.482906 0.000000 4 C 3.044699 2.527449 1.400008 0.000000 5 C 4.431569 3.794263 2.419021 1.389327 0.000000 6 C 5.266784 4.275028 2.792883 2.409545 1.391812 7 C 5.047013 3.760005 2.419890 2.786671 2.413591 8 C 3.889630 2.477610 1.401772 2.416164 2.783776 9 H 4.178082 2.654192 2.145720 3.392148 3.865738 10 H 5.997084 4.620273 3.400581 3.869686 3.395171 11 H 6.325104 5.358307 3.876235 3.390483 2.148574 12 H 5.057818 4.668467 3.398547 2.144033 1.082845 13 H 2.696189 2.767554 2.162386 1.080955 2.133911 14 O 2.365490 1.222640 2.365391 3.627199 4.777652 15 C 1.522427 2.537264 3.242169 3.389330 4.639532 16 C 2.530163 3.678280 4.070865 3.728366 4.809000 17 C 3.815189 4.836276 5.109534 4.712781 5.589920 18 C 4.320107 5.118885 5.443146 5.305777 6.149123 19 C 3.816858 4.371446 4.855568 5.074724 6.019579 20 C 2.537184 3.046372 3.750949 4.178910 5.304059 21 H 2.740675 2.834910 3.695391 4.461230 5.588414 22 H 4.681141 5.043296 5.518897 5.876536 6.745847 23 H 5.403443 6.169102 6.421067 6.229426 6.951178 24 H 4.676916 5.749080 5.914146 5.314268 6.054392 25 H 2.725758 3.949261 4.254994 3.679520 4.721835 26 O 1.419569 2.404519 3.793612 4.398007 5.784595 27 H 1.924459 2.241435 3.720873 4.601476 5.948208 28 H 1.093706 2.153549 2.847789 2.836824 4.176937 6 7 8 9 10 6 C 0.000000 7 C 1.394302 0.000000 8 C 2.407509 1.386196 0.000000 9 H 3.392801 2.149280 1.082024 0.000000 10 H 2.152005 1.083020 2.143244 2.477723 0.000000 11 H 1.083352 2.151209 3.388685 4.288658 2.478748 12 H 2.150199 3.395766 3.866609 4.948563 4.290900 13 H 3.381961 3.867498 3.403385 4.294204 4.950499 14 O 5.002412 4.186669 2.804083 2.482377 4.840335 15 C 5.533889 5.450437 4.440912 4.806510 6.400976 16 C 5.919050 6.144742 5.347320 5.898351 7.156097 17 C 6.645689 6.935766 6.257344 6.804406 7.895447 18 C 6.995007 7.102688 6.394484 6.794754 7.954680 19 C 6.674438 6.513151 5.659581 5.872804 7.284684 20 C 5.953423 5.666364 4.637407 4.798140 6.478969 21 H 6.030357 5.493889 4.349198 4.269585 6.193490 22 H 7.239367 6.955677 6.124763 6.205425 7.610906 23 H 7.759915 7.916770 7.299519 7.700385 8.723933 24 H 7.195161 7.651325 7.086763 7.717473 8.630495 25 H 5.969295 6.344373 5.616422 6.261143 7.403879 26 O 6.537917 6.156047 4.879003 4.909405 7.022073 27 H 6.510528 5.929830 4.579849 4.408901 6.693547 28 H 5.193283 5.205617 4.208913 4.679090 6.221053 11 12 13 14 15 11 H 0.000000 12 H 2.476458 0.000000 13 H 4.272806 2.450633 0.000000 14 O 6.063133 5.729731 3.971929 0.000000 15 C 6.528516 5.141222 2.950034 3.381611 0.000000 16 C 6.811101 5.020771 2.982662 4.667353 1.394029 17 C 7.440602 5.691672 4.051571 5.766471 2.420487 18 C 7.785297 6.391454 4.876918 5.867137 2.798167 19 C 7.541774 6.488761 4.858212 4.906276 2.419352 20 C 6.923204 5.910071 4.012235 3.555591 1.397220 21 H 7.026547 6.343218 4.500687 2.976412 2.154882 22 H 8.069620 7.270402 5.788150 5.394806 3.398648 23 H 8.471915 7.115898 5.816236 6.893801 3.881550 24 H 7.904152 5.966939 4.550975 6.741156 3.398927 25 H 6.828247 4.785073 2.720594 5.013996 2.149402 26 O 7.611863 6.434466 4.059209 2.576624 2.425826 27 H 7.593279 6.720706 4.482997 1.941565 2.985753 28 H 6.203454 4.639309 2.215794 3.105312 2.141275 16 17 18 19 20 16 C 0.000000 17 C 1.392719 0.000000 18 C 2.411098 1.390943 0.000000 19 C 2.778862 2.408037 1.393525 0.000000 20 C 2.405641 2.781232 2.412344 1.389934 0.000000 21 H 3.391278 3.865411 3.391389 2.143004 1.084227 22 H 3.862329 3.391096 2.151454 1.083475 2.145220 23 H 3.393994 2.150078 1.083383 2.151868 3.394067 24 H 2.147832 1.083456 2.150227 3.392182 3.864666 25 H 1.084571 2.147369 3.391451 3.863398 3.390300 26 O 3.422456 4.602558 4.987136 4.362030 3.095870 27 H 4.172847 5.304529 5.515081 4.680171 3.348531 28 H 2.590000 3.980111 4.786072 4.559199 3.416581 21 22 23 24 25 21 H 0.000000 22 H 2.462351 0.000000 23 H 4.284631 2.479917 0.000000 24 H 4.948843 4.289522 2.479874 0.000000 25 H 4.290554 4.946868 4.286680 2.467912 0.000000 26 O 3.047402 5.102460 6.035638 5.462743 3.613646 27 H 2.973314 5.272874 6.553265 6.234838 4.457691 28 H 3.782147 5.517030 5.848680 4.648861 2.330124 26 27 28 26 O 0.000000 27 H 0.974396 0.000000 28 H 2.043076 2.688240 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686610 1.279664 -0.876544 2 6 0 0.621410 1.424108 -0.075125 3 6 0 1.631126 0.338259 -0.054715 4 6 0 1.581511 -0.750759 -0.933123 5 6 0 2.566078 -1.730089 -0.891054 6 6 0 3.603803 -1.636901 0.031760 7 6 0 3.660344 -0.557542 0.912591 8 6 0 2.683861 0.425271 0.866774 9 1 0 2.719373 1.268989 1.543277 10 1 0 4.466733 -0.485430 1.631944 11 1 0 4.368541 -2.403533 0.064964 12 1 0 2.523327 -2.565426 -1.578758 13 1 0 0.784900 -0.839986 -1.658321 14 8 0 0.786532 2.464762 0.545054 15 6 0 -1.600783 0.217182 -0.282235 16 6 0 -2.143275 -0.777629 -1.094252 17 6 0 -3.014363 -1.727094 -0.565681 18 6 0 -3.350501 -1.688719 0.783489 19 6 0 -2.814859 -0.695388 1.600981 20 6 0 -1.945763 0.251199 1.071299 21 1 0 -1.539653 1.023112 1.715328 22 1 0 -3.073415 -0.659848 2.652553 23 1 0 -4.027359 -2.426641 1.197074 24 1 0 -3.431714 -2.492234 -1.209309 25 1 0 -1.890967 -0.808666 -2.148611 26 8 0 -1.332998 2.542851 -0.917987 27 1 0 -0.844959 3.105675 -0.289898 28 1 0 -0.434950 0.993711 -1.901771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146840 0.3798503 0.3134455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0005725020 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632225/Gau-13716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 180. Iteration 1 A*A^-1 deviation from orthogonality is 6.24D-15 for 1735 166. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 180. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1975 347. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393369 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.19412119D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.17D+02 7.26D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.59D+01 8.25D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 4.50D-01 6.67D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 1.81D-03 3.03D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 4.58D-06 1.74D-04. 81 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 7.58D-09 6.25D-06. 32 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.17D-11 2.45D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.54D-14 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.91D-15 Solved reduced A of dimension 536 with 87 vectors. Isotropic polarizability for W= 0.000000 229.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14163 -19.13314 -10.28429 -10.24651 -10.20226 Alpha occ. eigenvalues -- -10.19724 -10.19492 -10.19383 -10.19318 -10.18945 Alpha occ. eigenvalues -- -10.18898 -10.18397 -10.18367 -10.18266 -10.18242 Alpha occ. eigenvalues -- -10.18174 -1.08186 -1.02981 -0.88108 -0.87181 Alpha occ. eigenvalues -- -0.79756 -0.77387 -0.76780 -0.75933 -0.71209 Alpha occ. eigenvalues -- -0.64917 -0.62635 -0.62094 -0.60361 -0.57470 Alpha occ. eigenvalues -- -0.54920 -0.53286 -0.51399 -0.49274 -0.48067 Alpha occ. eigenvalues -- -0.47324 -0.46172 -0.45658 -0.44838 -0.44128 Alpha occ. eigenvalues -- -0.43315 -0.42710 -0.41648 -0.38397 -0.38180 Alpha occ. eigenvalues -- -0.38048 -0.36877 -0.36657 -0.35933 -0.35389 Alpha occ. eigenvalues -- -0.30482 -0.29169 -0.27825 -0.27541 -0.26760 Alpha occ. eigenvalues -- -0.25982 Alpha virt. eigenvalues -- -0.08462 -0.03480 -0.02537 -0.02296 -0.00175 Alpha virt. eigenvalues -- 0.01033 0.01346 0.01554 0.01946 0.03379 Alpha virt. eigenvalues -- 0.03645 0.03960 0.04195 0.04347 0.05447 Alpha virt. eigenvalues -- 0.05711 0.06469 0.07088 0.07554 0.07807 Alpha virt. eigenvalues -- 0.08218 0.08985 0.09673 0.10683 0.10797 Alpha virt. eigenvalues -- 0.11020 0.11313 0.11791 0.12239 0.12518 Alpha virt. eigenvalues -- 0.12835 0.13300 0.14162 0.14565 0.14904 Alpha virt. eigenvalues -- 0.15174 0.15594 0.15790 0.16235 0.16273 Alpha virt. eigenvalues -- 0.16396 0.16954 0.17577 0.17784 0.18325 Alpha virt. eigenvalues -- 0.18865 0.19128 0.19612 0.19961 0.20140 Alpha virt. eigenvalues -- 0.20689 0.20842 0.21223 0.21415 0.21636 Alpha virt. eigenvalues -- 0.21844 0.22512 0.22709 0.23015 0.23150 Alpha virt. eigenvalues -- 0.23279 0.23754 0.24040 0.24437 0.24821 Alpha virt. eigenvalues -- 0.25136 0.25533 0.26052 0.26626 0.26898 Alpha virt. eigenvalues -- 0.27164 0.27345 0.27783 0.28731 0.29162 Alpha virt. eigenvalues -- 0.29485 0.29937 0.30488 0.31023 0.31298 Alpha virt. eigenvalues -- 0.31919 0.32642 0.32831 0.33769 0.33992 Alpha virt. eigenvalues -- 0.34596 0.35195 0.36167 0.36350 0.37120 Alpha virt. eigenvalues -- 0.39172 0.40717 0.41097 0.43313 0.44323 Alpha virt. eigenvalues -- 0.45660 0.45925 0.47065 0.48628 0.48724 Alpha virt. eigenvalues -- 0.49784 0.50617 0.50745 0.51063 0.51422 Alpha virt. eigenvalues -- 0.51494 0.52009 0.52705 0.53055 0.53384 Alpha virt. eigenvalues -- 0.54163 0.55009 0.55467 0.55695 0.56450 Alpha virt. eigenvalues -- 0.57105 0.57594 0.58932 0.60214 0.60702 Alpha virt. eigenvalues -- 0.61180 0.61447 0.61906 0.62682 0.63551 Alpha virt. eigenvalues -- 0.63677 0.64138 0.64429 0.64790 0.65155 Alpha virt. eigenvalues -- 0.65756 0.66554 0.66982 0.67684 0.67935 Alpha virt. eigenvalues -- 0.68705 0.69343 0.70040 0.70837 0.71423 Alpha virt. eigenvalues -- 0.71504 0.72329 0.73522 0.74055 0.75144 Alpha virt. eigenvalues -- 0.75731 0.75973 0.76841 0.77392 0.77850 Alpha virt. eigenvalues -- 0.78783 0.79521 0.79809 0.80233 0.80883 Alpha virt. eigenvalues -- 0.81061 0.81292 0.82097 0.82344 0.82728 Alpha virt. eigenvalues -- 0.83033 0.84097 0.84208 0.84544 0.84860 Alpha virt. eigenvalues -- 0.85734 0.87032 0.87714 0.89740 0.91241 Alpha virt. eigenvalues -- 0.91595 0.93927 0.96389 0.98161 0.99231 Alpha virt. eigenvalues -- 0.99853 1.01899 1.02932 1.04730 1.05643 Alpha virt. eigenvalues -- 1.07722 1.08715 1.08962 1.10641 1.12642 Alpha virt. eigenvalues -- 1.13487 1.13765 1.15227 1.15702 1.16393 Alpha virt. eigenvalues -- 1.17426 1.18420 1.19135 1.19499 1.20888 Alpha virt. eigenvalues -- 1.21240 1.22219 1.23320 1.23705 1.23938 Alpha virt. eigenvalues -- 1.24282 1.26661 1.27767 1.28579 1.31031 Alpha virt. eigenvalues -- 1.31387 1.32335 1.32976 1.33264 1.33733 Alpha virt. eigenvalues -- 1.33827 1.34481 1.34724 1.35107 1.36972 Alpha virt. eigenvalues -- 1.38122 1.39039 1.40770 1.41039 1.42609 Alpha virt. eigenvalues -- 1.44711 1.46538 1.48084 1.49229 1.49313 Alpha virt. eigenvalues -- 1.51374 1.53453 1.54742 1.54967 1.56308 Alpha virt. eigenvalues -- 1.56813 1.57696 1.59860 1.60432 1.61425 Alpha virt. eigenvalues -- 1.63295 1.63889 1.65308 1.65826 1.67504 Alpha virt. eigenvalues -- 1.69485 1.70873 1.71599 1.74205 1.75677 Alpha virt. eigenvalues -- 1.76786 1.77581 1.78282 1.79197 1.80538 Alpha virt. eigenvalues -- 1.83798 1.88356 1.90783 1.93861 1.94370 Alpha virt. eigenvalues -- 1.95067 1.99341 1.99752 2.02520 2.04691 Alpha virt. eigenvalues -- 2.08739 2.11260 2.12347 2.16869 2.18916 Alpha virt. eigenvalues -- 2.19804 2.22333 2.23741 2.25746 2.31198 Alpha virt. eigenvalues -- 2.33173 2.33880 2.34078 2.35780 2.39924 Alpha virt. eigenvalues -- 2.43361 2.46800 2.49012 2.56249 2.58802 Alpha virt. eigenvalues -- 2.60043 2.63639 2.64305 2.64583 2.65828 Alpha virt. eigenvalues -- 2.66481 2.66748 2.68111 2.68407 2.73625 Alpha virt. eigenvalues -- 2.74025 2.74861 2.75403 2.76879 2.77024 Alpha virt. eigenvalues -- 2.77420 2.78290 2.81044 2.82776 2.82965 Alpha virt. eigenvalues -- 2.83896 2.84227 2.84934 2.87909 2.89464 Alpha virt. eigenvalues -- 2.90359 2.91699 2.92533 2.96146 2.97637 Alpha virt. eigenvalues -- 2.99418 3.00204 3.01686 3.04647 3.06228 Alpha virt. eigenvalues -- 3.07594 3.09709 3.10427 3.11764 3.12316 Alpha virt. eigenvalues -- 3.13625 3.14281 3.15764 3.16470 3.18358 Alpha virt. eigenvalues -- 3.18659 3.22037 3.23767 3.25928 3.27950 Alpha virt. eigenvalues -- 3.28365 3.28929 3.29655 3.30238 3.30531 Alpha virt. eigenvalues -- 3.31545 3.32171 3.33371 3.35029 3.35236 Alpha virt. eigenvalues -- 3.36522 3.38228 3.40980 3.41812 3.43771 Alpha virt. eigenvalues -- 3.44783 3.45264 3.46401 3.47908 3.48610 Alpha virt. eigenvalues -- 3.49193 3.51151 3.52627 3.55140 3.55881 Alpha virt. eigenvalues -- 3.56136 3.56725 3.57850 3.58220 3.58657 Alpha virt. eigenvalues -- 3.59946 3.60903 3.61672 3.62391 3.63401 Alpha virt. eigenvalues -- 3.64198 3.65306 3.66799 3.68007 3.69699 Alpha virt. eigenvalues -- 3.69968 3.72043 3.74018 3.74834 3.75335 Alpha virt. eigenvalues -- 3.75682 3.76158 3.76730 3.77192 3.80099 Alpha virt. eigenvalues -- 3.82999 3.84948 3.85056 3.86878 3.88972 Alpha virt. eigenvalues -- 3.89541 3.91066 3.92178 3.92986 3.93532 Alpha virt. eigenvalues -- 3.94485 3.94836 3.96557 3.97674 4.00360 Alpha virt. eigenvalues -- 4.03786 4.07851 4.10072 4.11253 4.12696 Alpha virt. eigenvalues -- 4.15259 4.18835 4.28695 4.37686 4.53015 Alpha virt. eigenvalues -- 4.53216 4.56759 4.58486 4.64369 4.66587 Alpha virt. eigenvalues -- 4.81746 4.82808 4.87294 4.92973 5.10717 Alpha virt. eigenvalues -- 5.14959 5.28580 5.29572 5.34367 5.61124 Alpha virt. eigenvalues -- 5.78344 6.05320 6.80852 6.87898 6.91191 Alpha virt. eigenvalues -- 7.02911 7.03853 7.09651 7.21288 7.24650 Alpha virt. eigenvalues -- 7.26922 7.40510 23.66889 23.68509 23.90078 Alpha virt. eigenvalues -- 23.98462 23.99849 24.00284 24.04194 24.08299 Alpha virt. eigenvalues -- 24.09385 24.11180 24.13430 24.14089 24.17333 Alpha virt. eigenvalues -- 24.19994 50.02005 50.03647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.413142 -0.989695 -0.703644 0.435698 0.068629 -0.004507 2 C -0.989695 9.044574 -2.929361 0.158677 0.203265 0.052330 3 C -0.703644 -2.929361 10.388109 -0.437561 -0.113623 -0.739687 4 C 0.435698 0.158677 -0.437561 9.260160 -1.349761 0.326271 5 C 0.068629 0.203265 -0.113623 -1.349761 7.610031 0.029628 6 C -0.004507 0.052330 -0.739687 0.326271 0.029628 5.428430 7 C -0.146081 -0.642652 0.771353 -0.477891 0.496976 0.138849 8 C -0.436344 0.798006 -1.464685 -1.673193 -0.829272 0.464256 9 H 0.003240 0.014586 -0.122783 0.005638 -0.008399 0.029323 10 H 0.000462 0.004207 0.023098 -0.009968 0.023833 -0.083758 11 H 0.000373 0.000191 -0.004483 0.034981 -0.081211 0.453431 12 H 0.000558 0.000647 0.035513 -0.067567 0.442775 -0.084320 13 H 0.004075 -0.012244 -0.080502 0.406209 -0.014663 0.019071 14 O -0.058170 0.421455 0.026961 -0.004615 -0.002497 -0.007424 15 C -3.221639 0.323180 0.154596 0.322446 -0.123198 -0.015813 16 C 1.931705 -0.226041 -0.451669 0.066362 0.296996 0.022653 17 C -0.304732 -0.075334 0.008504 -0.046366 0.009270 0.007576 18 C 0.071142 -0.003384 0.038856 -0.021786 -0.003456 -0.001621 19 C 0.110520 -0.131345 0.035246 -0.086981 -0.027572 0.002805 20 C -0.978207 0.179298 0.745041 -0.298826 -0.204419 -0.027534 21 H 0.013203 0.013612 -0.015358 -0.004444 -0.000541 0.000036 22 H 0.003605 0.000650 -0.000132 0.000097 -0.000046 -0.000001 23 H 0.001148 -0.000483 0.000120 -0.000105 -0.000005 -0.000001 24 H 0.005245 0.001669 -0.000231 -0.000004 -0.000264 -0.000026 25 H 0.001275 0.006437 -0.017160 0.003296 0.006733 0.000215 26 O 0.462020 -0.104220 0.018072 -0.010600 -0.009761 -0.000817 27 H 0.040137 -0.093046 0.019517 -0.002596 0.001196 0.000227 28 H 0.558449 -0.055169 -0.011410 -0.026396 0.018384 0.000583 7 8 9 10 11 12 1 C -0.146081 -0.436344 0.003240 0.000462 0.000373 0.000558 2 C -0.642652 0.798006 0.014586 0.004207 0.000191 0.000647 3 C 0.771353 -1.464685 -0.122783 0.023098 -0.004483 0.035513 4 C -0.477891 -1.673193 0.005638 -0.009968 0.034981 -0.067567 5 C 0.496976 -0.829272 -0.008399 0.023833 -0.081211 0.442775 6 C 0.138849 0.464256 0.029323 -0.083758 0.453431 -0.084320 7 C 6.622345 -0.859192 -0.076628 0.439260 -0.081534 0.021212 8 C -0.859192 9.506280 0.496269 -0.052404 0.022257 -0.003762 9 H -0.076628 0.496269 0.529953 -0.005236 -0.000320 0.000083 10 H 0.439260 -0.052404 -0.005236 0.551832 -0.004997 -0.000332 11 H -0.081534 0.022257 -0.000320 -0.004997 0.550469 -0.004946 12 H 0.021212 -0.003762 0.000083 -0.000332 -0.004946 0.551035 13 H -0.002880 0.009457 -0.000328 0.000096 -0.000373 -0.005212 14 O 0.030915 -0.136290 0.005976 0.000094 -0.000003 0.000019 15 C -0.063951 -0.326294 0.000043 0.000083 -0.000219 0.000801 16 C -0.019929 -0.005884 -0.000441 -0.000023 0.000117 -0.000502 17 C -0.010642 0.052850 0.000061 0.000003 -0.000042 -0.000056 18 C 0.007451 0.014624 0.000001 -0.000009 0.000012 0.000014 19 C 0.015667 0.108424 0.000366 0.000009 -0.000024 -0.000003 20 C 0.096960 0.148865 0.000304 -0.000126 -0.000006 -0.000106 21 H -0.001236 0.003962 0.000020 0.000000 -0.000000 0.000000 22 H 0.000025 -0.000234 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000027 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000061 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000081 -0.002340 0.000000 -0.000000 0.000000 -0.000004 26 O 0.007794 0.003291 0.000072 -0.000000 -0.000000 -0.000002 27 H 0.000493 0.018656 -0.000015 -0.000000 0.000000 -0.000000 28 H -0.001891 0.027089 0.000040 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.004075 -0.058170 -3.221639 1.931705 -0.304732 0.071142 2 C -0.012244 0.421455 0.323180 -0.226041 -0.075334 -0.003384 3 C -0.080502 0.026961 0.154596 -0.451669 0.008504 0.038856 4 C 0.406209 -0.004615 0.322446 0.066362 -0.046366 -0.021786 5 C -0.014663 -0.002497 -0.123198 0.296996 0.009270 -0.003456 6 C 0.019071 -0.007424 -0.015813 0.022653 0.007576 -0.001621 7 C -0.002880 0.030915 -0.063951 -0.019929 -0.010642 0.007451 8 C 0.009457 -0.136290 -0.326294 -0.005884 0.052850 0.014624 9 H -0.000328 0.005976 0.000043 -0.000441 0.000061 0.000001 10 H 0.000096 0.000094 0.000083 -0.000023 0.000003 -0.000009 11 H -0.000373 -0.000003 -0.000219 0.000117 -0.000042 0.000012 12 H -0.005212 0.000019 0.000801 -0.000502 -0.000056 0.000014 13 H 0.554795 0.000372 -0.008063 0.018449 0.002910 -0.000775 14 O 0.000372 8.213216 0.064801 0.026773 0.003634 -0.000203 15 C -0.008063 0.064801 12.553942 -3.712055 0.592893 -0.971419 16 C 0.018449 0.026773 -3.712055 11.212288 -0.662994 0.532139 17 C 0.002910 0.003634 0.592893 -0.662994 6.143111 0.047077 18 C -0.000775 -0.000203 -0.971419 0.532139 0.047077 5.587384 19 C 0.001374 0.004405 -0.511854 -0.252153 0.609441 0.218045 20 C -0.011524 -0.098626 0.085763 -3.064407 -0.492769 0.268837 21 H 0.000016 0.000608 -0.052457 0.040165 -0.011309 0.022043 22 H 0.000001 0.000007 0.033117 -0.010560 0.027322 -0.087755 23 H -0.000000 -0.000000 -0.009332 0.027979 -0.085064 0.460704 24 H 0.000016 -0.000003 0.005950 -0.034331 0.435188 -0.076698 25 H 0.001218 -0.000108 -0.082565 0.466280 -0.060610 0.017109 26 O 0.000452 -0.047799 -0.063939 0.009427 -0.031573 0.005454 27 H -0.000142 0.059564 -0.019046 0.052859 0.006062 -0.000301 28 H 0.001658 0.001429 -0.278134 0.140023 0.011866 -0.000385 19 20 21 22 23 24 1 C 0.110520 -0.978207 0.013203 0.003605 0.001148 0.005245 2 C -0.131345 0.179298 0.013612 0.000650 -0.000483 0.001669 3 C 0.035246 0.745041 -0.015358 -0.000132 0.000120 -0.000231 4 C -0.086981 -0.298826 -0.004444 0.000097 -0.000105 -0.000004 5 C -0.027572 -0.204419 -0.000541 -0.000046 -0.000005 -0.000264 6 C 0.002805 -0.027534 0.000036 -0.000001 -0.000001 -0.000026 7 C 0.015667 0.096960 -0.001236 0.000025 -0.000002 0.000020 8 C 0.108424 0.148865 0.003962 -0.000234 -0.000027 0.000061 9 H 0.000366 0.000304 0.000020 -0.000000 0.000000 -0.000000 10 H 0.000009 -0.000126 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000024 -0.000006 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000003 -0.000106 0.000000 -0.000000 0.000000 -0.000000 13 H 0.001374 -0.011524 0.000016 0.000001 -0.000000 0.000016 14 O 0.004405 -0.098626 0.000608 0.000007 -0.000000 -0.000003 15 C -0.511854 0.085763 -0.052457 0.033117 -0.009332 0.005950 16 C -0.252153 -3.064407 0.040165 -0.010560 0.027979 -0.034331 17 C 0.609441 -0.492769 -0.011309 0.027322 -0.085064 0.435188 18 C 0.218045 0.268837 0.022043 -0.087755 0.460704 -0.076698 19 C 7.417458 -1.577041 -0.103101 0.455422 -0.089136 0.027702 20 C -1.577041 11.525551 0.439023 -0.079114 0.036935 -0.020972 21 H -0.103101 0.439023 0.544298 -0.005305 -0.000360 0.000084 22 H 0.455422 -0.079114 -0.005305 0.560008 -0.004969 -0.000362 23 H -0.089136 0.036935 -0.000360 -0.004969 0.560697 -0.005055 24 H 0.027702 -0.020972 0.000084 -0.000362 -0.005055 0.559441 25 H -0.000706 -0.000938 -0.000339 0.000091 -0.000385 -0.005219 26 O 0.047052 -0.102960 -0.000926 0.000063 -0.000010 0.000038 27 H 0.000354 -0.046875 -0.000788 -0.000003 0.000000 -0.000001 28 H 0.009493 -0.058218 -0.000189 0.000020 -0.000004 -0.000056 25 26 27 28 1 C 0.001275 0.462020 0.040137 0.558449 2 C 0.006437 -0.104220 -0.093046 -0.055169 3 C -0.017160 0.018072 0.019517 -0.011410 4 C 0.003296 -0.010600 -0.002596 -0.026396 5 C 0.006733 -0.009761 0.001196 0.018384 6 C 0.000215 -0.000817 0.000227 0.000583 7 C -0.000081 0.007794 0.000493 -0.001891 8 C -0.002340 0.003291 0.018656 0.027089 9 H 0.000000 0.000072 -0.000015 0.000040 10 H -0.000000 -0.000000 -0.000000 -0.000001 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000004 -0.000002 -0.000000 -0.000007 13 H 0.001218 0.000452 -0.000142 0.001658 14 O -0.000108 -0.047799 0.059564 0.001429 15 C -0.082565 -0.063939 -0.019046 -0.278134 16 C 0.466280 0.009427 0.052859 0.140023 17 C -0.060610 -0.031573 0.006062 0.011866 18 C 0.017109 0.005454 -0.000301 -0.000385 19 C -0.000706 0.047052 0.000354 0.009493 20 C -0.000938 -0.102960 -0.046875 -0.058218 21 H -0.000339 -0.000926 -0.000788 -0.000189 22 H 0.000091 0.000063 -0.000003 0.000020 23 H -0.000385 -0.000010 0.000000 -0.000004 24 H -0.005219 0.000038 -0.000001 -0.000056 25 H 0.548962 0.000974 -0.000011 0.006568 26 O 0.000974 8.025482 0.266047 -0.065078 27 H -0.000011 0.266047 0.409670 0.008436 28 H 0.006568 -0.065078 0.008436 0.580701 Mulliken charges: 1 1 C -0.281607 2 C 0.040190 3 C 0.827304 4 C -0.501175 5 C -0.439027 6 C -0.010174 7 C -0.264729 8 C 0.115575 9 H 0.128174 10 H 0.113878 11 H 0.116328 12 H 0.114161 13 H 0.116538 14 O -0.504492 15 C 1.322364 16 C -0.403226 17 C -0.176275 18 C -0.123103 19 C -0.283866 20 C -0.463907 21 H 0.119282 22 H 0.108057 23 H 0.107356 24 H 0.107811 25 H 0.111308 26 O -0.408554 27 H 0.279608 28 H 0.132200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149407 2 C 0.040190 3 C 0.827304 4 C -0.384637 5 C -0.324866 6 C 0.106154 7 C -0.150851 8 C 0.243749 14 O -0.504492 15 C 1.322364 16 C -0.291918 17 C -0.068464 18 C -0.015747 19 C -0.175810 20 C -0.344624 26 O -0.128946 APT charges: 1 1 C 0.497369 2 C 1.359075 3 C -0.425317 4 C 0.027962 5 C -0.127647 6 C 0.053367 7 C -0.123714 8 C 0.043964 9 H 0.090056 10 H 0.047714 11 H 0.052596 12 H 0.050918 13 H 0.076212 14 O -1.072448 15 C -0.048455 16 C -0.070449 17 C -0.043684 18 C -0.039073 19 C -0.025043 20 C -0.090225 21 H 0.059535 22 H 0.040601 23 H 0.044773 24 H 0.042055 25 H 0.049792 26 O -0.868777 27 H 0.421143 28 H -0.022301 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475068 2 C 1.359075 3 C -0.425317 4 C 0.104175 5 C -0.076729 6 C 0.105963 7 C -0.076000 8 C 0.134020 14 O -1.072448 15 C -0.048455 16 C -0.020657 17 C -0.001629 18 C 0.005700 19 C 0.015558 20 C -0.030691 26 O -0.447633 Electronic spatial extent (au): = 3683.1260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3176 Y= -5.0374 Z= -0.1473 Tot= 5.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4197 YY= -98.3563 ZZ= -87.2796 XY= 1.8534 XZ= -1.6439 YZ= 5.2076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2655 YY= -7.6711 ZZ= 3.4056 XY= 1.8534 XZ= -1.6439 YZ= 5.2076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.1809 YYY= -17.3532 ZZZ= 0.4321 XYY= 5.0073 XXY= -47.7812 XXZ= 28.0495 XZZ= -5.9456 YZZ= -4.1060 YYZ= -2.4125 XYZ= -4.3807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3122.7282 YYYY= -1250.5057 ZZZZ= -548.3963 XXXY= -1.7105 XXXZ= 55.4452 YYYX= -11.9027 YYYZ= 34.3138 ZZZX= -3.7845 ZZZY= 17.0641 XXYY= -678.2912 XXZZ= -595.5607 YYZZ= -310.7224 XXYZ= 11.9253 YYXZ= -33.5724 ZZXY= 20.3482 N-N= 1.011000572502D+03 E-N=-3.632378365587D+03 KE= 6.885201087494D+02 Exact polarizability: 237.854 -1.065 240.408 10.489 24.364 209.205 Approx polarizability: 257.997 0.872 290.022 14.687 37.758 261.203 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1493 -1.9791 -0.0004 0.0004 0.0005 7.0343 Low frequencies --- 22.6667 33.4768 47.6993 Diagonal vibrational polarizability: 44.0082905 33.5909713 22.0531227 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 -- 22.0862 33.3380 47.6167 Red. masses -- 3.7798 5.3914 4.1313 Frc consts -- 0.0011 0.0035 0.0055 IR Inten -- 0.0275 0.2977 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 0.07 -0.02 -0.02 0.07 0.03 2 6 0.01 -0.00 0.02 0.01 0.09 -0.08 0.01 0.03 0.01 3 6 0.01 0.00 0.03 -0.04 0.04 -0.02 -0.02 0.01 -0.00 4 6 -0.08 -0.10 0.16 -0.06 0.03 -0.02 -0.12 -0.05 0.07 5 6 -0.08 -0.09 0.16 -0.12 -0.03 0.05 -0.15 -0.08 0.06 6 6 0.03 0.02 0.03 -0.17 -0.08 0.12 -0.08 -0.06 -0.01 7 6 0.13 0.13 -0.11 -0.16 -0.08 0.11 0.02 -0.00 -0.09 8 6 0.12 0.11 -0.11 -0.09 -0.01 0.03 0.05 0.03 -0.08 9 1 0.20 0.19 -0.21 -0.08 -0.01 0.03 0.12 0.07 -0.14 10 1 0.22 0.22 -0.22 -0.20 -0.12 0.16 0.07 0.02 -0.16 11 1 0.04 0.03 0.03 -0.23 -0.13 0.18 -0.11 -0.08 -0.02 12 1 -0.16 -0.18 0.27 -0.13 -0.03 0.06 -0.23 -0.12 0.12 13 1 -0.17 -0.20 0.27 -0.02 0.08 -0.06 -0.17 -0.07 0.13 14 8 0.01 0.01 0.00 0.08 0.13 -0.16 0.05 0.03 0.00 15 6 -0.00 -0.01 -0.01 0.03 0.02 -0.02 -0.00 0.04 -0.00 16 6 -0.09 0.07 -0.06 -0.03 0.08 -0.04 0.17 -0.07 0.01 17 6 -0.12 0.08 -0.09 0.04 0.02 -0.03 0.23 -0.13 -0.00 18 6 -0.05 -0.00 -0.07 0.18 -0.10 0.00 0.10 -0.07 -0.04 19 6 0.04 -0.09 -0.02 0.24 -0.15 0.03 -0.09 0.05 -0.06 20 6 0.06 -0.10 0.01 0.17 -0.09 0.02 -0.14 0.10 -0.04 21 1 0.13 -0.17 0.05 0.21 -0.14 0.04 -0.28 0.19 -0.05 22 1 0.09 -0.16 -0.01 0.34 -0.25 0.06 -0.20 0.09 -0.08 23 1 -0.07 -0.00 -0.10 0.24 -0.15 0.01 0.14 -0.12 -0.05 24 1 -0.18 0.15 -0.13 -0.00 0.06 -0.06 0.37 -0.22 0.01 25 1 -0.14 0.14 -0.07 -0.12 0.17 -0.07 0.27 -0.11 0.04 26 8 0.00 -0.01 0.03 -0.06 0.05 0.05 -0.01 0.07 0.11 27 1 0.01 -0.01 0.02 0.01 0.08 -0.04 0.05 0.06 0.06 28 1 0.02 0.01 0.02 -0.05 0.10 -0.04 -0.03 0.11 0.02 4 5 6 A A A Frequencies -- 87.5313 141.1939 161.0693 Red. masses -- 8.5070 4.8750 5.2640 Frc consts -- 0.0384 0.0573 0.0805 IR Inten -- 0.2219 0.1344 1.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.13 -0.06 0.05 -0.01 -0.08 0.06 -0.05 2 6 -0.09 -0.04 0.08 -0.05 -0.08 0.00 -0.02 -0.07 -0.11 3 6 -0.06 -0.01 0.03 -0.13 -0.16 0.12 0.04 -0.03 -0.19 4 6 -0.09 -0.02 0.04 -0.05 -0.15 0.10 0.13 -0.09 -0.13 5 6 -0.11 -0.03 0.02 0.10 -0.00 -0.01 0.13 -0.09 0.07 6 6 -0.07 -0.02 -0.03 0.16 0.12 -0.09 0.04 -0.02 0.17 7 6 -0.02 0.00 -0.05 0.02 0.05 0.01 -0.03 0.07 0.06 8 6 -0.02 -0.00 -0.02 -0.12 -0.10 0.11 -0.02 0.06 -0.13 9 1 0.01 0.01 -0.03 -0.20 -0.12 0.14 -0.10 0.12 -0.20 10 1 0.02 0.01 -0.10 0.04 0.12 -0.02 -0.09 0.15 0.13 11 1 -0.07 -0.02 -0.04 0.31 0.26 -0.21 0.01 -0.04 0.33 12 1 -0.15 -0.05 0.05 0.19 0.03 -0.06 0.20 -0.15 0.14 13 1 -0.13 -0.04 0.08 -0.08 -0.22 0.14 0.18 -0.15 -0.18 14 8 -0.27 -0.17 0.36 0.10 -0.02 -0.13 -0.04 -0.17 0.06 15 6 -0.00 0.08 -0.09 -0.13 0.10 -0.03 -0.05 0.03 -0.08 16 6 -0.03 0.05 -0.04 -0.11 0.09 -0.03 -0.06 0.01 -0.04 17 6 0.08 0.00 0.05 0.02 -0.01 0.00 -0.02 0.01 0.02 18 6 0.22 -0.02 0.08 0.11 -0.09 0.03 0.04 0.02 0.03 19 6 0.23 0.03 0.03 0.03 -0.03 0.01 0.04 0.06 -0.01 20 6 0.11 0.08 -0.07 -0.09 0.07 -0.02 -0.01 0.06 -0.07 21 1 0.14 0.10 -0.10 -0.13 0.09 -0.03 -0.00 0.10 -0.11 22 1 0.33 0.01 0.05 0.09 -0.08 0.03 0.08 0.08 0.00 23 1 0.33 -0.08 0.16 0.24 -0.18 0.06 0.08 0.01 0.08 24 1 0.07 -0.03 0.10 0.06 -0.04 0.01 -0.03 -0.02 0.06 25 1 -0.11 0.05 -0.06 -0.15 0.13 -0.04 -0.11 0.00 -0.05 26 8 0.11 0.07 -0.28 0.07 0.12 0.00 -0.06 0.09 0.25 27 1 -0.16 -0.02 0.00 0.23 0.10 -0.10 0.03 -0.05 0.31 28 1 0.11 -0.03 -0.08 -0.06 0.03 -0.01 -0.19 0.21 -0.12 7 8 9 A A A Frequencies -- 189.4013 248.6260 305.1501 Red. masses -- 5.2843 4.5724 5.9384 Frc consts -- 0.1117 0.1665 0.3258 IR Inten -- 5.4134 9.4956 9.9131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.01 0.04 0.03 0.06 -0.01 -0.02 2 6 -0.03 -0.01 0.01 -0.04 -0.02 -0.06 0.03 -0.04 -0.01 3 6 -0.10 -0.06 0.11 -0.11 -0.08 -0.10 -0.04 0.02 -0.02 4 6 -0.11 -0.05 0.10 -0.05 -0.13 -0.06 -0.09 0.06 -0.04 5 6 -0.04 0.02 -0.01 0.03 -0.05 0.01 -0.09 0.08 -0.02 6 6 0.04 0.07 -0.10 0.02 0.08 0.01 -0.12 0.12 0.01 7 6 -0.01 0.01 -0.02 -0.09 0.09 -0.01 -0.09 0.12 0.01 8 6 -0.09 -0.06 0.10 -0.17 -0.00 -0.06 -0.08 0.10 -0.01 9 1 -0.11 -0.08 0.13 -0.27 0.03 -0.10 -0.13 0.13 -0.05 10 1 0.02 0.03 -0.06 -0.12 0.18 0.01 -0.08 0.11 -0.00 11 1 0.12 0.16 -0.22 0.09 0.15 0.03 -0.12 0.11 0.03 12 1 -0.02 0.04 -0.04 0.11 -0.09 0.05 -0.05 0.06 -0.00 13 1 -0.15 -0.08 0.15 -0.03 -0.21 -0.07 -0.09 0.09 -0.04 14 8 -0.03 0.00 -0.01 0.02 -0.07 0.03 0.08 -0.04 -0.00 15 6 0.14 -0.10 -0.13 0.11 0.03 0.17 -0.01 -0.08 -0.07 16 6 0.10 -0.12 -0.07 0.21 0.05 0.10 -0.01 -0.17 0.01 17 6 0.00 0.01 0.02 0.11 0.07 -0.05 -0.07 -0.12 0.07 18 6 -0.02 0.18 0.01 -0.07 0.08 -0.10 -0.13 -0.02 0.05 19 6 0.11 0.15 -0.05 -0.03 -0.04 0.03 -0.01 -0.05 -0.00 20 6 0.20 0.00 -0.13 0.10 -0.07 0.17 0.05 -0.12 -0.06 21 1 0.28 0.02 -0.20 0.11 -0.15 0.26 0.11 -0.16 -0.06 22 1 0.12 0.25 -0.05 -0.12 -0.11 0.01 0.04 0.01 0.01 23 1 -0.14 0.31 0.05 -0.22 0.15 -0.21 -0.22 0.07 0.07 24 1 -0.09 0.00 0.09 0.14 0.12 -0.13 -0.08 -0.13 0.10 25 1 0.09 -0.21 -0.07 0.31 0.10 0.13 -0.02 -0.28 0.01 26 8 -0.15 -0.08 0.19 -0.00 0.03 -0.09 0.38 0.14 0.07 27 1 -0.04 -0.06 0.09 -0.13 0.04 -0.00 0.50 -0.09 0.19 28 1 0.06 0.19 -0.11 -0.08 -0.07 0.04 0.05 0.02 -0.03 10 11 12 A A A Frequencies -- 362.6061 380.6490 408.6066 Red. masses -- 5.5993 5.6731 2.7915 Frc consts -- 0.4338 0.4843 0.2746 IR Inten -- 11.5705 40.2000 0.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.11 -0.04 0.17 0.04 0.01 -0.00 -0.01 2 6 0.06 -0.04 0.11 0.03 0.13 0.09 0.02 0.02 -0.03 3 6 -0.05 -0.04 -0.05 -0.02 -0.01 -0.04 0.02 0.01 -0.02 4 6 -0.07 0.00 -0.09 0.02 -0.04 -0.02 0.10 0.09 -0.12 5 6 -0.05 0.04 -0.03 0.05 -0.03 0.03 -0.12 -0.11 0.14 6 6 -0.11 0.10 0.04 0.06 -0.03 0.02 0.01 0.02 -0.02 7 6 -0.09 0.13 0.00 0.01 -0.01 -0.00 0.10 0.10 -0.12 8 6 -0.09 0.08 -0.06 -0.02 -0.04 -0.04 -0.11 -0.11 0.14 9 1 -0.18 0.13 -0.12 -0.03 -0.04 -0.04 -0.27 -0.25 0.33 10 1 -0.09 0.15 0.00 -0.01 0.04 0.01 0.22 0.20 -0.26 11 1 -0.11 0.10 0.09 0.07 -0.02 0.03 0.03 0.03 -0.04 12 1 0.03 0.02 -0.00 0.05 -0.04 0.04 -0.25 -0.23 0.30 13 1 -0.05 0.00 -0.11 0.04 -0.09 -0.04 0.24 0.24 -0.29 14 8 0.25 -0.07 0.11 0.29 0.04 0.17 0.00 0.00 -0.00 15 6 0.05 -0.05 0.00 -0.04 -0.01 -0.11 0.01 -0.01 0.00 16 6 -0.06 0.07 -0.06 -0.04 -0.12 -0.02 0.01 -0.01 0.01 17 6 -0.04 0.06 -0.04 -0.04 -0.11 0.07 -0.03 0.02 -0.00 18 6 0.15 -0.04 0.02 -0.12 -0.02 0.06 0.01 -0.02 0.01 19 6 -0.00 0.07 -0.02 0.00 -0.03 -0.01 0.01 -0.01 0.00 20 6 -0.08 0.10 -0.05 0.03 -0.10 -0.09 -0.03 0.02 -0.01 21 1 -0.15 0.19 -0.11 0.10 -0.14 -0.08 -0.06 0.04 -0.01 22 1 -0.04 0.09 -0.03 0.08 0.03 0.01 0.02 -0.02 0.01 23 1 0.29 -0.15 0.06 -0.17 0.05 0.09 0.02 -0.03 0.01 24 1 -0.11 0.10 -0.03 -0.02 -0.16 0.11 -0.05 0.04 -0.01 25 1 -0.11 0.12 -0.07 -0.07 -0.24 -0.02 0.02 -0.02 0.01 26 8 -0.05 -0.25 0.01 -0.17 0.15 -0.17 0.01 -0.01 0.00 27 1 0.06 0.03 -0.33 -0.56 0.22 0.04 -0.07 -0.05 0.10 28 1 0.29 -0.16 0.15 0.11 0.21 0.06 -0.02 0.00 -0.02 13 14 15 A A A Frequencies -- 414.1773 420.8537 454.7549 Red. masses -- 2.5018 2.0989 1.5890 Frc consts -- 0.2529 0.2190 0.1936 IR Inten -- 10.3747 28.6748 61.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.04 -0.00 -0.03 -0.02 -0.02 0.02 2 6 -0.04 -0.02 0.05 0.07 0.05 -0.08 -0.03 -0.05 0.02 3 6 -0.04 -0.03 0.04 0.07 0.06 -0.08 -0.06 -0.07 0.10 4 6 0.02 0.01 -0.01 -0.05 -0.04 0.06 0.01 0.03 -0.01 5 6 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.04 -0.04 6 6 -0.02 -0.04 0.04 0.05 0.06 -0.07 -0.06 -0.04 0.06 7 6 0.02 0.01 -0.02 -0.06 -0.04 0.07 0.04 0.04 -0.04 8 6 0.02 0.01 -0.03 -0.01 -0.00 0.01 0.02 0.02 -0.00 9 1 0.05 0.03 -0.06 -0.05 -0.03 0.05 0.07 0.07 -0.07 10 1 0.04 0.04 -0.05 -0.13 -0.12 0.16 0.11 0.08 -0.12 11 1 -0.05 -0.07 0.08 0.13 0.13 -0.16 -0.12 -0.09 0.12 12 1 0.05 0.04 -0.05 -0.05 -0.05 0.06 0.08 0.10 -0.11 13 1 0.05 0.02 -0.05 -0.14 -0.12 0.16 0.06 0.10 -0.08 14 8 -0.00 0.01 -0.00 0.00 0.01 0.02 0.03 -0.02 -0.06 15 6 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.01 -0.00 0.00 16 6 0.15 -0.12 0.04 0.04 -0.03 0.03 0.02 -0.00 -0.01 17 6 -0.11 0.09 -0.03 -0.09 0.05 -0.01 0.01 0.02 -0.02 18 6 -0.03 0.03 -0.01 0.02 -0.05 0.02 0.02 0.02 -0.01 19 6 0.15 -0.11 0.04 0.03 -0.04 0.01 0.02 0.01 0.01 20 6 -0.11 0.09 -0.03 -0.09 0.05 -0.02 -0.00 0.02 0.00 21 1 -0.25 0.20 -0.08 -0.21 0.13 -0.03 0.00 0.02 -0.01 22 1 0.33 -0.24 0.09 0.07 -0.07 0.02 0.03 -0.01 0.01 23 1 -0.07 0.06 -0.02 0.06 -0.08 0.03 0.02 0.02 -0.01 24 1 -0.26 0.20 -0.07 -0.18 0.14 -0.05 -0.01 0.02 -0.01 25 1 0.34 -0.26 0.08 0.07 -0.07 0.04 0.04 0.00 -0.00 26 8 -0.02 0.02 -0.00 0.03 -0.01 -0.00 0.02 0.00 -0.03 27 1 0.28 0.16 -0.36 -0.44 -0.23 0.56 -0.55 -0.27 0.66 28 1 0.03 -0.01 0.03 -0.04 0.03 -0.05 -0.04 0.02 0.01 16 17 18 A A A Frequencies -- 484.7158 526.7541 604.2120 Red. masses -- 6.1850 3.7463 4.4192 Frc consts -- 0.8562 0.6125 0.9505 IR Inten -- 4.5303 31.7107 68.8118 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.14 0.06 0.10 -0.16 -0.18 -0.02 0.14 2 6 -0.07 0.16 0.18 0.04 0.03 -0.12 -0.13 -0.09 0.06 3 6 -0.14 -0.04 -0.05 -0.07 -0.07 0.11 0.04 0.06 -0.04 4 6 0.03 -0.12 -0.08 -0.01 0.01 0.03 0.03 0.05 0.01 5 6 0.12 -0.09 -0.00 0.03 0.04 -0.04 -0.03 -0.00 0.04 6 6 0.09 -0.10 0.05 -0.05 -0.04 0.05 0.04 0.02 -0.05 7 6 -0.03 -0.01 -0.08 0.04 0.02 -0.03 -0.01 -0.03 0.03 8 6 -0.11 -0.08 -0.15 0.01 0.00 0.03 0.04 0.02 -0.01 9 1 -0.09 -0.06 -0.17 0.10 0.08 -0.07 -0.01 -0.06 0.10 10 1 -0.06 0.16 -0.06 0.13 0.09 -0.14 -0.10 -0.13 0.13 11 1 0.11 -0.08 0.14 -0.08 -0.07 0.07 0.02 -0.00 -0.04 12 1 0.18 -0.07 -0.03 0.10 0.13 -0.15 -0.15 -0.07 0.13 13 1 0.13 -0.25 -0.17 0.04 0.08 -0.03 -0.03 0.01 0.09 14 8 -0.17 0.31 -0.00 -0.01 -0.05 0.03 0.04 -0.06 -0.05 15 6 0.10 -0.09 -0.01 0.24 -0.07 0.04 0.03 -0.20 0.06 16 6 -0.02 -0.02 -0.04 0.01 0.01 0.09 0.05 -0.11 -0.10 17 6 -0.06 0.02 0.01 -0.10 0.06 0.03 -0.08 0.04 -0.10 18 6 0.06 -0.05 0.04 0.04 -0.18 0.07 0.21 0.03 -0.01 19 6 -0.04 0.04 -0.01 -0.12 0.00 -0.05 -0.05 0.11 0.05 20 6 -0.01 -0.02 -0.05 -0.00 -0.04 -0.00 0.06 -0.04 0.05 21 1 -0.07 0.05 -0.09 -0.24 0.06 0.03 -0.05 0.17 -0.13 22 1 -0.11 0.15 -0.03 -0.31 0.20 -0.10 -0.36 0.25 -0.03 23 1 0.13 -0.10 0.07 0.09 -0.22 0.07 0.17 0.05 -0.02 24 1 -0.15 0.07 0.01 -0.27 0.26 -0.10 -0.42 0.18 -0.04 25 1 -0.12 0.01 -0.06 -0.20 0.09 0.03 -0.07 0.10 -0.14 26 8 0.14 -0.01 0.03 -0.05 0.08 -0.00 0.01 0.15 -0.07 27 1 -0.03 -0.06 0.22 0.15 0.14 -0.20 0.06 0.11 -0.07 28 1 0.33 0.01 0.19 -0.09 0.14 -0.20 -0.15 -0.03 0.16 19 20 21 A A A Frequencies -- 631.0458 633.7518 678.9031 Red. masses -- 6.4098 6.4526 5.6342 Frc consts -- 1.5039 1.5269 1.5300 IR Inten -- 0.2343 0.4678 11.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.03 0.02 -0.00 0.07 0.07 0.13 2 6 0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.17 0.19 3 6 -0.07 -0.05 -0.10 -0.00 -0.04 -0.04 0.15 -0.14 -0.01 4 6 -0.24 0.06 -0.15 -0.10 0.02 -0.07 -0.01 -0.09 -0.18 5 6 -0.06 0.28 0.16 -0.04 0.10 0.05 -0.07 -0.12 -0.09 6 6 0.07 0.05 0.11 0.01 0.05 0.03 -0.11 0.18 -0.04 7 6 0.27 -0.07 0.16 0.11 -0.02 0.08 0.07 0.04 0.14 8 6 0.06 -0.26 -0.15 0.04 -0.09 -0.04 0.12 0.06 0.07 9 1 -0.06 -0.20 -0.21 -0.03 -0.06 -0.07 -0.12 0.07 0.07 10 1 0.21 0.09 0.21 0.09 0.01 0.10 0.03 -0.25 0.21 11 1 -0.10 -0.13 -0.19 -0.06 -0.03 -0.09 -0.16 0.13 0.02 12 1 0.07 0.24 0.21 0.02 0.07 0.09 0.01 -0.33 0.16 13 1 -0.17 -0.09 -0.21 -0.08 -0.02 -0.08 -0.16 -0.03 -0.03 14 8 -0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.11 0.02 -0.12 15 6 -0.00 0.01 0.05 0.01 -0.03 -0.13 0.07 0.09 -0.03 16 6 -0.05 -0.03 0.09 0.13 0.08 -0.23 0.02 0.03 0.10 17 6 -0.07 -0.10 -0.06 0.17 0.26 0.13 -0.03 0.02 0.06 18 6 0.01 -0.01 -0.05 -0.01 0.03 0.13 -0.06 -0.10 0.04 19 6 0.05 0.03 -0.10 -0.13 -0.08 0.27 0.01 -0.00 -0.14 20 6 0.06 0.09 0.05 -0.16 -0.24 -0.11 0.05 -0.00 -0.08 21 1 0.03 0.08 0.08 -0.09 -0.19 -0.20 -0.02 -0.04 0.01 22 1 -0.01 -0.02 -0.12 -0.02 0.07 0.30 0.04 0.12 -0.13 23 1 0.02 0.06 0.08 -0.05 -0.13 -0.22 -0.04 -0.07 0.10 24 1 -0.06 -0.08 -0.09 0.11 0.22 0.22 0.01 0.10 -0.06 25 1 -0.01 0.03 0.10 0.02 -0.06 -0.26 -0.02 -0.04 0.10 26 8 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.07 -0.03 27 1 0.03 -0.03 0.01 -0.02 0.02 -0.02 -0.21 0.16 -0.01 28 1 -0.06 -0.03 -0.02 0.06 0.06 -0.01 0.25 0.15 0.15 22 23 24 A A A Frequencies -- 696.5819 705.1315 713.7778 Red. masses -- 1.9298 3.4695 1.5966 Frc consts -- 0.5517 1.0164 0.4793 IR Inten -- 53.4882 45.6317 91.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 2 6 -0.02 -0.01 0.01 0.15 0.10 -0.08 0.01 0.01 -0.01 3 6 -0.07 -0.04 0.07 0.07 -0.10 0.01 0.01 0.00 -0.00 4 6 0.05 0.06 -0.04 -0.06 -0.12 -0.06 -0.01 -0.01 0.01 5 6 -0.08 -0.06 0.11 -0.03 -0.09 -0.08 0.00 0.00 -0.01 6 6 0.06 0.02 -0.05 -0.12 0.07 0.04 -0.01 -0.00 0.01 7 6 -0.09 -0.08 0.08 0.06 0.03 0.09 0.01 0.00 -0.00 8 6 0.04 0.04 -0.07 0.04 -0.00 0.10 -0.00 -0.00 0.01 9 1 0.28 0.24 -0.34 0.10 0.21 -0.17 -0.00 0.00 0.00 10 1 0.04 0.07 -0.08 0.33 0.12 -0.23 0.02 0.02 -0.02 11 1 0.34 0.28 -0.39 0.09 0.26 -0.19 -0.00 0.00 -0.00 12 1 0.05 0.09 -0.08 0.35 0.05 -0.29 0.03 0.02 -0.03 13 1 0.30 0.28 -0.34 0.08 0.13 -0.24 0.00 -0.00 -0.01 14 8 0.01 -0.01 -0.01 -0.05 0.07 0.06 -0.00 0.00 0.01 15 6 0.01 0.01 -0.01 -0.06 -0.08 0.04 -0.07 0.05 -0.02 16 6 0.00 0.01 0.02 -0.04 -0.06 -0.09 0.05 -0.04 0.01 17 6 -0.00 0.01 0.01 -0.01 -0.07 -0.07 -0.10 0.08 -0.03 18 6 -0.01 -0.01 0.01 0.06 0.09 -0.04 0.05 -0.03 0.01 19 6 -0.00 -0.00 -0.02 0.01 0.01 0.10 -0.10 0.08 -0.02 20 6 0.01 -0.00 -0.01 -0.03 0.02 0.07 0.04 -0.03 0.02 21 1 0.01 -0.02 0.01 0.00 0.09 -0.03 0.39 -0.29 0.11 22 1 0.02 0.00 -0.01 -0.07 -0.08 0.09 0.17 -0.14 0.05 23 1 0.01 -0.03 0.01 0.02 0.12 -0.05 0.47 -0.35 0.12 24 1 0.03 0.01 -0.01 -0.10 -0.13 0.05 0.16 -0.13 0.05 25 1 0.02 -0.02 0.02 -0.02 0.03 -0.09 0.38 -0.30 0.10 26 8 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.00 -0.00 0.01 27 1 -0.01 -0.01 0.02 0.05 0.05 -0.07 0.01 -0.00 -0.01 28 1 0.02 -0.00 -0.00 -0.16 -0.02 -0.01 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 775.1668 780.4036 853.8999 Red. masses -- 2.0645 2.4255 2.7262 Frc consts -- 0.7309 0.8704 1.1712 IR Inten -- 46.3634 16.0121 10.6131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.06 0.02 0.02 0.13 0.22 0.10 0.05 2 6 0.01 0.02 -0.01 -0.03 -0.06 -0.01 0.06 -0.08 -0.01 3 6 -0.08 -0.08 0.10 0.05 0.06 -0.07 0.02 -0.01 -0.00 4 6 0.04 0.03 -0.07 -0.03 -0.00 0.07 0.04 0.07 -0.01 5 6 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.02 0.08 0.02 6 6 0.04 0.06 -0.06 -0.02 -0.05 0.04 0.02 -0.03 0.00 7 6 0.00 -0.00 0.02 -0.01 -0.00 -0.02 -0.08 -0.03 -0.01 8 6 0.04 0.03 -0.04 -0.04 -0.02 0.02 -0.06 -0.03 0.00 9 1 -0.02 -0.01 0.02 0.01 -0.00 -0.00 0.13 0.15 -0.24 10 1 -0.22 -0.23 0.29 0.13 0.16 -0.20 0.11 0.24 -0.25 11 1 -0.19 -0.17 0.23 0.14 0.10 -0.17 0.04 -0.00 -0.04 12 1 -0.25 -0.27 0.32 0.14 0.23 -0.22 -0.22 -0.06 0.20 13 1 -0.07 -0.07 0.06 0.05 0.06 -0.02 -0.18 -0.16 0.26 14 8 0.00 0.01 0.01 -0.03 -0.06 -0.05 -0.06 -0.06 -0.07 15 6 0.09 -0.10 0.04 0.16 -0.11 0.04 -0.04 0.05 -0.02 16 6 -0.06 0.01 -0.04 -0.06 0.05 -0.02 -0.02 -0.05 -0.05 17 6 -0.01 -0.04 -0.03 0.01 -0.01 0.01 -0.04 -0.09 -0.05 18 6 -0.03 0.08 -0.04 -0.09 0.06 -0.01 0.06 0.01 -0.01 19 6 -0.01 -0.00 0.06 0.03 -0.01 -0.03 -0.02 -0.00 0.10 20 6 -0.06 0.04 0.04 -0.06 0.04 -0.05 -0.01 0.02 0.08 21 1 0.02 0.01 0.04 -0.01 0.01 -0.04 0.08 -0.04 0.10 22 1 0.21 -0.26 0.13 0.38 -0.22 0.07 -0.18 -0.03 0.06 23 1 0.25 -0.15 0.03 0.29 -0.22 0.11 -0.13 0.15 -0.05 24 1 0.22 -0.27 0.09 0.36 -0.27 0.10 -0.21 -0.05 0.00 25 1 0.02 -0.02 -0.02 0.00 -0.02 0.00 0.06 -0.09 -0.03 26 8 -0.01 0.03 0.00 -0.02 0.06 -0.02 -0.04 0.02 0.00 27 1 0.03 0.00 -0.00 -0.05 0.13 -0.06 -0.19 0.20 -0.06 28 1 -0.02 0.05 -0.08 0.05 0.03 0.13 0.34 0.19 0.05 28 29 30 A A A Frequencies -- 855.7229 859.2803 870.2122 Red. masses -- 1.4477 1.2566 3.8452 Frc consts -- 0.6246 0.5467 1.7156 IR Inten -- 2.1850 0.0763 2.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.02 0.01 0.01 0.01 -0.03 -0.03 0.30 2 6 0.03 -0.02 -0.01 0.01 -0.00 -0.01 0.16 0.08 -0.23 3 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.08 0.09 4 6 -0.04 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.02 0.02 5 6 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.02 0.05 -0.00 6 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.05 0.02 -0.05 7 6 0.02 0.03 -0.06 0.00 0.01 -0.01 -0.01 0.00 -0.02 8 6 0.03 0.03 -0.06 0.01 0.01 -0.01 -0.02 -0.01 0.00 9 1 -0.24 -0.23 0.28 -0.05 -0.05 0.06 0.12 0.13 -0.18 10 1 -0.30 -0.24 0.33 -0.07 -0.05 0.07 -0.12 -0.06 0.10 11 1 -0.03 -0.05 0.05 -0.01 -0.01 0.01 -0.20 -0.21 0.24 12 1 0.19 0.23 -0.26 0.04 0.05 -0.06 -0.22 -0.13 0.23 13 1 0.27 0.27 -0.32 0.06 0.06 -0.07 0.06 0.09 -0.05 14 8 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 -0.07 -0.05 0.02 15 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.05 0.01 0.02 16 6 -0.02 -0.00 -0.02 0.05 -0.05 0.01 0.00 0.02 -0.01 17 6 -0.03 -0.02 -0.02 0.05 -0.05 0.01 0.01 0.04 0.04 18 6 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 19 6 0.01 -0.01 0.04 -0.05 0.04 -0.01 0.05 0.01 -0.11 20 6 0.01 -0.00 0.03 -0.06 0.05 -0.02 0.01 -0.03 -0.11 21 1 -0.06 0.06 0.01 0.39 -0.30 0.11 0.05 -0.04 -0.14 22 1 -0.16 0.06 -0.01 0.36 -0.28 0.10 0.06 0.21 -0.12 23 1 -0.06 0.06 -0.02 -0.02 0.02 0.00 -0.11 0.09 0.07 24 1 0.01 -0.08 0.02 -0.38 0.28 -0.10 0.01 0.07 0.01 25 1 0.12 -0.11 0.02 -0.37 0.28 -0.10 0.09 -0.07 0.02 26 8 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 27 1 -0.07 0.08 -0.02 -0.01 0.02 -0.01 -0.08 0.18 -0.13 28 1 0.11 0.06 0.02 0.02 0.01 0.01 -0.28 -0.19 0.29 31 32 33 A A A Frequencies -- 940.0823 958.0259 978.6379 Red. masses -- 1.4728 1.4779 6.3391 Frc consts -- 0.7669 0.7992 3.5770 IR Inten -- 5.6773 3.8278 219.6349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.04 -0.05 -0.24 -0.11 2 6 -0.04 0.01 0.00 0.03 0.02 -0.05 0.33 -0.12 0.21 3 6 -0.01 0.01 -0.00 -0.04 -0.04 0.05 0.16 -0.12 0.05 4 6 0.00 -0.00 -0.01 0.06 0.06 -0.08 0.02 0.02 0.02 5 6 -0.00 -0.01 -0.01 -0.02 -0.02 0.03 0.00 0.12 0.10 6 6 -0.01 -0.00 0.00 -0.05 -0.05 0.06 0.00 0.02 0.03 7 6 0.02 -0.00 0.01 0.01 0.01 -0.01 -0.19 0.01 -0.15 8 6 0.01 0.01 0.00 0.05 0.05 -0.06 -0.05 -0.08 -0.11 9 1 -0.01 -0.02 0.04 -0.26 -0.26 0.34 -0.12 -0.10 -0.11 10 1 0.04 -0.01 -0.01 -0.04 -0.03 0.04 -0.28 0.18 -0.08 11 1 0.02 0.02 -0.04 0.29 0.28 -0.36 0.08 0.12 0.09 12 1 0.01 -0.02 -0.01 0.11 0.10 -0.13 -0.01 0.14 0.09 13 1 -0.02 -0.04 0.02 -0.33 -0.32 0.40 -0.03 0.05 0.08 14 8 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.04 0.09 0.00 15 6 0.06 -0.05 0.02 -0.01 0.00 0.01 -0.01 -0.05 0.01 16 6 -0.08 0.07 -0.02 0.01 -0.01 -0.00 -0.02 0.01 0.05 17 6 0.01 0.00 0.01 -0.00 0.00 0.00 0.04 0.06 0.03 18 6 0.08 -0.06 0.02 -0.00 0.00 0.00 0.03 0.01 -0.02 19 6 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.04 20 6 -0.08 0.06 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 21 1 0.41 -0.32 0.12 -0.01 0.01 -0.02 0.04 -0.05 -0.04 22 1 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.04 -0.02 -0.03 23 1 -0.43 0.33 -0.12 0.02 -0.00 0.02 -0.03 0.03 -0.09 24 1 -0.03 0.04 -0.01 0.01 -0.01 0.01 0.06 0.08 -0.01 25 1 0.45 -0.35 0.12 -0.02 0.02 -0.01 0.04 -0.04 0.07 26 8 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.12 0.19 -0.02 27 1 0.04 -0.02 0.01 -0.02 0.03 -0.02 0.18 -0.18 0.09 28 1 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.38 -0.14 -0.20 34 35 36 A A A Frequencies -- 990.0070 997.0035 1010.0454 Red. masses -- 1.3802 1.3894 1.3125 Frc consts -- 0.7970 0.8137 0.7889 IR Inten -- 0.0210 0.6733 0.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.04 -0.04 0.05 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.06 0.05 -0.07 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.05 -0.04 0.05 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.06 0.05 -0.07 -0.00 -0.00 0.00 9 1 0.02 0.02 -0.02 -0.28 -0.29 0.37 0.01 0.01 -0.01 10 1 -0.01 -0.01 0.01 0.23 0.22 -0.29 -0.00 -0.01 0.01 11 1 -0.01 -0.01 0.02 0.09 0.09 -0.11 0.00 0.00 -0.00 12 1 0.02 0.01 -0.02 -0.29 -0.29 0.36 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 0.21 0.20 -0.26 -0.00 -0.01 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.07 -0.05 0.02 0.00 -0.00 0.00 -0.03 0.02 0.00 17 6 -0.08 0.06 -0.02 -0.00 0.00 -0.00 0.06 -0.04 0.02 18 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.07 0.07 -0.02 19 6 0.07 -0.05 0.02 0.00 -0.00 0.00 0.07 -0.05 0.02 20 6 -0.07 0.05 -0.02 -0.00 0.00 -0.00 -0.04 0.02 -0.01 21 1 0.36 -0.29 0.12 0.02 -0.01 0.00 0.21 -0.18 0.07 22 1 -0.36 0.28 -0.10 -0.03 0.02 -0.01 -0.42 0.31 -0.12 23 1 -0.05 0.04 -0.01 0.01 -0.01 0.01 0.46 -0.34 0.12 24 1 0.41 -0.32 0.12 0.01 -0.01 0.00 -0.36 0.28 -0.09 25 1 -0.37 0.29 -0.10 -0.02 0.02 -0.01 0.16 -0.13 0.05 26 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 27 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 28 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 1018.4557 1019.1405 1020.2292 Red. masses -- 4.8658 1.4177 6.2104 Frc consts -- 2.9736 0.8676 3.8086 IR Inten -- 6.9839 0.4209 12.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.07 -0.00 2 6 0.03 -0.02 0.01 0.00 0.01 -0.01 -0.04 0.01 -0.02 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 4 6 -0.21 -0.02 -0.20 0.05 0.02 0.01 0.14 0.02 0.13 5 6 -0.02 0.01 0.05 -0.04 -0.04 0.05 -0.00 -0.03 -0.03 6 6 0.23 -0.17 -0.03 0.02 0.09 -0.07 -0.13 0.13 -0.00 7 6 -0.06 -0.03 0.01 -0.05 -0.05 0.06 0.04 0.00 0.03 8 6 0.03 0.24 0.17 0.03 -0.01 -0.06 -0.01 -0.14 -0.11 9 1 -0.03 0.13 0.32 -0.16 -0.20 0.18 -0.03 -0.12 -0.15 10 1 0.13 0.16 -0.21 0.30 0.27 -0.36 0.02 -0.03 0.05 11 1 0.04 -0.37 0.22 -0.36 -0.26 0.39 -0.13 0.14 -0.04 12 1 0.12 0.14 -0.13 0.24 0.22 -0.28 -0.02 -0.03 -0.01 13 1 -0.24 -0.13 -0.17 -0.07 -0.09 0.15 0.14 0.08 0.14 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 16 6 -0.04 -0.00 0.16 0.01 0.00 -0.02 -0.08 -0.00 0.33 17 6 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.02 18 6 0.11 0.12 -0.07 -0.01 -0.01 0.01 0.22 0.24 -0.13 19 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.03 20 6 -0.06 -0.12 -0.09 0.01 0.01 0.01 -0.13 -0.24 -0.19 21 1 -0.08 -0.11 -0.11 0.01 0.01 0.01 -0.15 -0.24 -0.21 22 1 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.01 -0.06 0.02 23 1 0.10 0.13 -0.08 -0.01 -0.02 0.02 0.20 0.28 -0.13 24 1 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.07 0.03 25 1 -0.05 0.00 0.17 0.01 -0.00 -0.02 -0.12 0.04 0.33 26 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.01 27 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.05 -0.03 28 1 -0.02 0.00 -0.02 -0.01 -0.00 0.01 0.06 0.02 0.01 40 41 42 A A A Frequencies -- 1045.9037 1047.6441 1078.3191 Red. masses -- 2.3112 2.1636 3.7500 Frc consts -- 1.4896 1.3991 2.5690 IR Inten -- 7.0464 5.5721 134.3982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 -0.02 -0.02 0.00 -0.19 0.29 -0.01 2 6 -0.01 0.00 -0.00 0.04 -0.01 0.02 0.08 -0.05 0.08 3 6 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.12 -0.07 0.01 4 6 -0.00 -0.05 -0.04 -0.00 0.05 0.03 -0.04 0.02 -0.00 5 6 0.05 0.08 0.11 -0.05 -0.06 -0.08 -0.01 0.01 0.00 6 6 -0.07 0.07 0.00 0.07 -0.07 0.00 0.05 -0.01 0.03 7 6 -0.08 -0.06 -0.11 0.05 0.05 0.09 -0.07 0.02 -0.04 8 6 0.05 0.00 0.05 -0.04 -0.00 -0.04 -0.00 -0.03 -0.03 9 1 0.32 -0.09 0.15 -0.28 0.08 -0.14 -0.05 -0.01 -0.06 10 1 0.02 -0.31 -0.20 -0.04 0.29 0.17 -0.14 0.18 0.02 11 1 -0.07 0.09 0.01 0.07 -0.07 0.01 0.12 0.07 0.15 12 1 0.30 -0.03 0.23 -0.26 0.03 -0.20 -0.02 0.02 -0.00 13 1 0.09 -0.24 -0.13 -0.10 0.23 0.12 -0.15 0.30 0.09 14 8 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 15 6 0.02 0.02 -0.00 0.02 0.01 -0.01 0.07 0.02 0.02 16 6 0.02 0.05 0.04 0.02 0.05 0.04 0.01 0.02 -0.07 17 6 -0.03 -0.08 -0.11 -0.02 -0.07 -0.12 -0.03 -0.03 0.01 18 6 -0.05 -0.05 0.03 -0.06 -0.06 0.03 0.02 0.03 0.03 19 6 0.00 0.04 0.12 0.00 0.05 0.14 0.01 -0.01 -0.05 20 6 0.00 -0.01 -0.07 0.01 -0.01 -0.07 -0.04 -0.02 0.01 21 1 0.14 0.05 -0.22 0.16 0.07 -0.26 -0.07 -0.16 0.21 22 1 0.13 0.26 0.16 0.15 0.29 0.17 -0.02 -0.02 -0.06 23 1 -0.05 -0.05 0.05 -0.06 -0.07 0.04 0.04 0.11 0.21 24 1 0.08 0.01 -0.30 0.11 0.03 -0.34 -0.16 -0.12 0.19 25 1 0.17 0.22 0.07 0.18 0.24 0.07 0.14 -0.03 -0.05 26 8 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.10 -0.19 -0.02 27 1 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.09 0.08 -0.12 28 1 -0.04 -0.01 0.02 -0.10 -0.02 -0.01 -0.46 0.25 -0.08 43 44 45 A A A Frequencies -- 1102.8967 1108.8626 1179.5073 Red. masses -- 1.6755 1.6727 1.1356 Frc consts -- 1.2008 1.2118 0.9309 IR Inten -- 19.3703 14.0191 0.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.03 0.04 -0.04 0.01 0.01 0.00 -0.01 2 6 -0.01 -0.00 0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.00 3 6 -0.02 0.01 -0.01 -0.03 0.07 0.03 0.00 0.00 -0.00 4 6 0.02 -0.01 0.01 -0.09 0.05 -0.04 -0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 0.01 -0.09 -0.06 -0.00 -0.00 -0.00 6 6 -0.01 -0.01 -0.01 0.03 0.05 0.06 0.00 0.00 0.00 7 6 0.02 -0.00 0.01 -0.04 0.02 -0.02 0.00 -0.00 -0.00 8 6 -0.01 0.02 0.01 0.05 -0.09 -0.02 -0.00 0.00 -0.00 9 1 -0.06 0.04 -0.02 0.51 -0.27 0.17 -0.01 0.00 -0.00 10 1 0.04 -0.05 -0.01 -0.14 0.21 0.06 0.00 -0.01 -0.00 11 1 -0.05 -0.05 -0.08 0.24 0.27 0.41 0.00 0.01 0.01 12 1 -0.03 0.02 -0.01 0.19 -0.18 0.02 -0.00 0.00 -0.00 13 1 0.07 -0.10 -0.04 -0.21 0.28 0.05 -0.00 0.00 -0.00 14 8 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 15 6 0.01 0.04 0.04 -0.01 0.01 0.00 -0.01 -0.01 0.01 16 6 0.07 0.05 -0.08 0.01 0.01 -0.01 -0.01 -0.01 -0.01 17 6 -0.04 -0.07 -0.03 -0.01 -0.01 -0.01 0.03 0.02 -0.04 18 6 0.01 0.04 0.08 0.00 0.01 0.01 0.00 0.03 0.07 19 6 0.03 0.01 -0.07 0.00 0.00 -0.01 -0.03 -0.04 -0.01 20 6 -0.07 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 21 1 -0.29 -0.22 0.29 -0.05 -0.03 0.04 0.09 0.06 -0.13 22 1 0.17 0.19 -0.05 0.03 0.03 -0.00 -0.26 -0.37 -0.06 23 1 0.05 0.24 0.49 0.01 0.03 0.07 0.05 0.29 0.60 24 1 -0.17 -0.17 0.15 -0.02 -0.02 0.01 0.26 0.20 -0.40 25 1 0.28 0.36 -0.04 0.04 0.06 -0.00 -0.10 -0.14 -0.02 26 8 -0.02 0.04 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 27 1 0.05 -0.06 0.04 -0.00 0.01 0.01 -0.01 0.01 -0.00 28 1 -0.01 -0.12 -0.02 0.03 -0.02 0.00 -0.01 -0.00 -0.01 46 47 48 A A A Frequencies -- 1181.9502 1197.2920 1201.5994 Red. masses -- 1.1272 1.9622 1.1749 Frc consts -- 0.9278 1.6572 0.9995 IR Inten -- 4.9748 72.9389 1.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.04 0.05 0.01 0.02 -0.02 2 6 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.03 -0.04 -0.01 0.01 -0.01 -0.00 5 6 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.01 0.01 -0.00 6 6 0.03 0.03 0.05 -0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.05 -0.02 0.01 0.02 0.02 -0.00 0.01 0.00 8 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 9 1 -0.24 0.10 -0.11 0.26 -0.10 0.12 0.06 -0.03 0.03 10 1 0.21 -0.48 -0.20 -0.04 0.13 0.07 -0.02 0.05 0.02 11 1 0.30 0.32 0.50 0.04 0.05 0.07 0.01 0.01 0.01 12 1 -0.31 0.14 -0.15 -0.35 0.15 -0.17 -0.08 0.04 -0.04 13 1 0.02 -0.04 -0.02 0.17 -0.36 -0.13 0.04 -0.07 -0.03 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 -0.01 0.00 0.15 0.16 -0.07 -0.04 -0.05 0.02 16 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.04 0.01 17 6 0.00 0.00 0.00 -0.04 -0.06 -0.02 -0.01 -0.00 0.04 18 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.05 -0.04 0.06 -0.02 -0.04 -0.02 20 6 -0.00 -0.00 0.00 0.03 0.03 -0.03 0.02 0.02 -0.04 21 1 -0.00 -0.00 0.00 -0.01 0.00 0.04 0.28 0.19 -0.41 22 1 0.01 0.02 -0.00 -0.22 -0.28 0.03 -0.25 -0.34 -0.07 23 1 -0.00 -0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.02 24 1 0.00 0.00 -0.00 -0.17 -0.15 0.17 -0.19 -0.14 0.32 25 1 0.01 0.01 0.00 -0.15 -0.21 -0.06 0.33 0.45 0.08 26 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 0.09 -0.13 0.04 -0.02 0.03 -0.00 28 1 0.04 0.00 0.01 -0.24 -0.27 0.07 0.07 0.06 -0.02 49 50 51 A A A Frequencies -- 1204.6861 1226.5757 1269.9860 Red. masses -- 1.3578 1.5496 2.9828 Frc consts -- 1.1610 1.3736 2.8345 IR Inten -- 7.9631 7.6090 263.0885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.02 -0.11 -0.02 0.02 -0.12 0.02 0.03 2 6 -0.01 0.01 0.00 -0.03 0.06 -0.07 0.23 -0.08 0.05 3 6 -0.00 0.01 0.01 0.08 -0.10 0.01 -0.16 0.18 0.02 4 6 -0.04 0.05 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 5 6 0.05 -0.03 0.02 -0.01 0.03 0.01 0.02 -0.06 -0.03 6 6 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 7 6 0.01 -0.03 -0.01 -0.03 0.01 -0.02 0.06 -0.02 0.04 8 6 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.05 0.02 -0.02 9 1 -0.34 0.14 -0.16 -0.05 0.00 -0.01 0.05 -0.01 0.02 10 1 0.13 -0.29 -0.12 -0.09 0.13 0.02 0.16 -0.24 -0.05 11 1 -0.03 -0.04 -0.05 0.02 0.00 0.02 -0.03 -0.02 -0.04 12 1 0.47 -0.22 0.22 -0.05 0.05 -0.00 0.19 -0.14 0.05 13 1 -0.19 0.38 0.15 -0.07 0.15 0.07 0.10 -0.25 -0.09 14 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.03 -0.02 15 6 0.07 0.08 -0.03 0.03 0.01 -0.07 -0.00 -0.06 -0.10 16 6 0.02 0.02 -0.01 0.01 0.03 0.02 0.02 0.03 0.03 17 6 -0.02 -0.03 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.04 18 6 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 19 6 -0.03 -0.03 0.03 -0.00 0.01 0.02 0.02 0.04 0.01 20 6 0.02 0.02 -0.02 -0.00 0.00 0.02 -0.02 -0.00 0.05 21 1 0.05 0.04 -0.06 -0.07 -0.04 0.12 -0.07 -0.05 0.15 22 1 -0.16 -0.21 0.01 -0.07 -0.10 0.01 -0.06 -0.08 -0.01 23 1 0.00 0.00 -0.01 0.01 0.04 0.07 0.01 0.03 0.07 24 1 -0.13 -0.11 0.16 0.00 -0.00 -0.02 0.08 0.07 -0.11 25 1 -0.00 -0.01 -0.02 0.05 0.05 0.03 0.10 0.13 0.05 26 8 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.02 -0.03 27 1 0.02 -0.03 0.01 0.26 -0.32 0.10 0.14 -0.17 0.01 28 1 -0.13 -0.11 0.01 0.78 0.09 0.20 0.31 0.59 -0.03 52 53 54 A A A Frequencies -- 1297.4841 1330.2680 1343.5846 Red. masses -- 1.9268 4.8206 2.4481 Frc consts -- 1.9112 5.0261 2.6038 IR Inten -- 122.0673 29.1063 7.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.03 -0.01 -0.00 -0.00 -0.04 -0.10 0.01 2 6 0.06 -0.04 0.02 -0.05 0.03 -0.03 0.00 0.02 -0.01 3 6 -0.03 0.04 0.01 0.17 0.17 0.27 -0.00 -0.01 -0.00 4 6 -0.01 0.02 0.01 0.05 -0.16 -0.09 0.00 -0.00 -0.00 5 6 0.00 -0.02 -0.01 -0.19 0.07 -0.11 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.09 0.09 0.14 -0.00 0.00 0.00 7 6 0.01 -0.01 0.01 0.07 -0.20 -0.09 -0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.15 0.05 -0.09 0.00 0.00 0.00 9 1 -0.02 0.01 -0.01 -0.20 0.07 -0.10 0.02 -0.01 0.01 10 1 0.03 -0.05 -0.01 -0.21 0.42 0.15 0.01 -0.01 -0.00 11 1 0.00 -0.00 0.00 -0.08 -0.09 -0.13 -0.01 -0.01 -0.01 12 1 0.10 -0.06 0.03 0.37 -0.19 0.16 -0.04 0.02 -0.01 13 1 0.02 -0.04 -0.02 0.08 -0.24 -0.12 -0.00 0.00 0.00 14 8 -0.01 -0.01 -0.01 0.01 -0.04 -0.01 -0.00 -0.00 0.00 15 6 -0.02 0.03 0.15 0.00 0.01 -0.00 0.02 0.06 0.06 16 6 -0.04 -0.07 -0.03 -0.00 -0.00 0.00 -0.09 -0.12 0.00 17 6 0.04 0.03 -0.06 0.00 -0.00 -0.00 0.06 0.05 -0.10 18 6 0.00 0.02 0.06 0.00 0.00 0.00 0.01 0.07 0.14 19 6 -0.03 -0.06 -0.03 -0.00 -0.00 0.00 -0.08 -0.11 -0.00 20 6 0.02 0.01 -0.06 0.00 0.00 -0.00 0.09 0.08 -0.11 21 1 0.10 0.06 -0.17 -0.01 -0.00 0.01 -0.21 -0.14 0.35 22 1 0.14 0.18 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 23 1 -0.01 -0.04 -0.09 -0.00 -0.00 -0.00 -0.02 -0.11 -0.24 24 1 -0.07 -0.05 0.11 -0.01 -0.00 0.01 -0.02 -0.02 0.04 25 1 -0.05 -0.09 -0.03 -0.00 -0.00 -0.00 0.22 0.31 0.07 26 8 -0.05 -0.00 -0.02 0.01 0.00 0.01 0.02 -0.00 0.00 27 1 0.36 -0.49 0.17 -0.10 0.13 -0.03 -0.13 0.20 -0.08 28 1 0.30 -0.48 0.21 0.08 -0.07 0.03 0.13 0.60 -0.14 55 56 57 A A A Frequencies -- 1358.0305 1376.2586 1415.4945 Red. masses -- 1.4892 1.2901 1.2965 Frc consts -- 1.6182 1.4397 1.5305 IR Inten -- 18.6884 1.3662 86.6082 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.03 -0.06 -0.01 -0.08 -0.02 -0.08 2 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.06 0.01 0.02 3 6 -0.03 -0.04 -0.05 -0.00 0.00 0.00 -0.01 -0.00 -0.01 4 6 0.06 -0.08 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 5 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 6 0.05 0.04 0.08 -0.00 -0.00 -0.00 0.01 0.00 0.01 7 6 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 8 6 -0.10 0.07 -0.03 0.01 -0.00 0.00 -0.02 0.01 -0.01 9 1 0.46 -0.17 0.24 -0.02 0.01 -0.01 0.11 -0.05 0.05 10 1 0.13 -0.26 -0.09 -0.01 0.01 0.00 0.06 -0.13 -0.05 11 1 -0.13 -0.16 -0.23 0.00 0.00 0.01 -0.04 -0.05 -0.07 12 1 -0.19 0.09 -0.08 -0.01 0.00 -0.00 -0.03 0.00 -0.02 13 1 -0.22 0.52 0.23 0.01 -0.03 -0.02 -0.02 0.04 0.02 14 8 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.00 0.00 0.01 0.01 0.05 0.08 0.02 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.03 0.04 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.02 0.01 -0.04 0.01 0.01 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 20 6 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 21 1 0.02 0.01 -0.03 0.22 0.15 -0.34 0.00 -0.01 0.01 22 1 0.01 0.01 0.00 0.20 0.27 0.03 0.01 0.02 0.01 23 1 0.00 0.01 0.01 0.02 0.12 0.25 0.00 0.01 0.03 24 1 -0.01 -0.01 0.01 -0.19 -0.15 0.27 -0.02 -0.02 0.03 25 1 -0.01 -0.02 -0.00 -0.27 -0.37 -0.06 -0.00 -0.02 0.00 26 8 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.04 0.01 0.05 27 1 0.10 -0.12 0.03 -0.06 0.09 -0.04 -0.44 0.54 -0.11 28 1 -0.06 0.09 -0.03 0.17 0.46 -0.10 0.40 -0.50 0.16 58 59 60 A A A Frequencies -- 1481.5407 1487.9911 1527.5250 Red. masses -- 2.1615 2.1372 2.1079 Frc consts -- 2.7953 2.7880 2.8978 IR Inten -- 23.0714 6.4869 1.4681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.04 0.03 0.01 0.00 0.01 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.01 3 6 -0.08 -0.07 -0.11 0.02 0.02 0.02 0.10 -0.09 0.02 4 6 0.08 -0.02 0.05 -0.02 0.00 -0.01 -0.01 0.09 0.06 5 6 -0.11 0.10 -0.01 0.02 -0.02 0.00 -0.11 0.02 -0.07 6 6 -0.05 -0.06 -0.09 0.01 0.01 0.02 0.06 -0.08 -0.01 7 6 0.10 -0.10 0.01 -0.02 0.02 -0.00 -0.03 0.13 0.08 8 6 -0.03 0.08 0.04 0.01 -0.02 -0.01 -0.09 0.00 -0.08 9 1 0.13 0.03 0.12 -0.04 -0.00 -0.03 0.36 -0.21 0.13 10 1 -0.09 0.35 0.19 0.01 -0.07 -0.04 0.22 -0.40 -0.13 11 1 0.29 0.30 0.46 -0.06 -0.06 -0.10 0.09 -0.07 0.03 12 1 0.39 -0.11 0.24 -0.08 0.02 -0.05 0.38 -0.20 0.16 13 1 0.02 0.13 0.12 -0.01 -0.03 -0.02 0.23 -0.41 -0.14 14 8 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.03 -0.01 -0.07 -0.14 -0.01 -0.01 0.00 16 6 -0.01 -0.01 0.02 -0.05 -0.04 0.08 0.01 0.01 0.01 17 6 0.02 0.02 -0.01 0.08 0.10 -0.04 0.01 0.00 -0.01 18 6 -0.00 -0.01 -0.02 -0.01 -0.06 -0.12 -0.01 -0.01 0.00 19 6 -0.02 -0.02 0.01 -0.08 -0.08 0.06 0.01 0.01 0.01 20 6 0.01 0.02 0.01 0.06 0.08 0.02 0.00 0.00 -0.01 21 1 -0.01 0.00 0.04 -0.06 -0.00 0.21 -0.03 -0.02 0.03 22 1 0.05 0.07 0.03 0.19 0.30 0.13 -0.03 -0.04 0.00 23 1 0.01 0.06 0.12 0.05 0.26 0.56 -0.01 -0.01 0.01 24 1 -0.04 -0.02 0.08 -0.16 -0.08 0.35 -0.02 -0.02 0.03 25 1 0.02 0.03 0.03 0.10 0.17 0.12 -0.03 -0.03 0.00 26 8 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.05 0.06 -0.01 0.06 -0.07 0.02 0.04 -0.05 0.01 28 1 0.01 -0.09 0.02 -0.17 -0.19 0.04 -0.06 0.07 -0.02 61 62 63 A A A Frequencies -- 1528.9774 1612.2548 1620.7099 Red. masses -- 2.1270 5.1171 5.3105 Frc consts -- 2.9297 7.8368 8.2186 IR Inten -- 9.7651 40.1781 2.2292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.03 0.03 2 6 -0.01 0.01 0.00 0.01 -0.09 -0.04 -0.00 -0.01 -0.01 3 6 0.01 -0.01 0.00 -0.13 -0.11 -0.18 0.02 0.02 0.03 4 6 -0.00 0.01 0.01 0.03 0.13 0.12 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.01 -0.17 -0.03 -0.16 0.02 0.01 0.02 6 6 0.01 -0.01 -0.00 0.18 0.14 0.26 -0.02 -0.02 -0.03 7 6 -0.00 0.01 0.01 -0.08 -0.08 -0.13 0.00 0.02 0.02 8 6 -0.01 -0.00 -0.01 0.18 -0.02 0.13 -0.02 -0.01 -0.02 9 1 0.03 -0.02 0.01 -0.26 0.17 -0.08 0.02 -0.02 -0.00 10 1 0.02 -0.04 -0.01 -0.15 0.03 -0.10 0.03 -0.02 0.00 11 1 0.01 -0.01 0.00 -0.21 -0.29 -0.40 0.03 0.03 0.05 12 1 0.04 -0.02 0.01 0.21 -0.22 0.00 -0.02 0.03 0.01 13 1 0.02 -0.04 -0.01 0.21 -0.25 -0.02 -0.04 0.04 0.01 14 8 0.00 -0.00 -0.00 0.00 0.07 0.04 0.00 0.01 0.00 15 6 0.08 0.09 -0.05 -0.00 -0.01 -0.03 -0.03 -0.13 -0.26 16 6 -0.05 -0.09 -0.06 0.01 0.02 0.01 0.08 0.16 0.13 17 6 -0.06 -0.03 0.13 -0.00 -0.01 -0.02 0.02 -0.04 -0.20 18 6 0.06 0.07 -0.04 0.00 0.02 0.04 0.03 0.15 0.31 19 6 -0.08 -0.12 -0.05 -0.01 -0.02 -0.02 -0.06 -0.13 -0.15 20 6 -0.04 -0.00 0.11 -0.00 0.00 0.02 -0.04 0.02 0.19 21 1 0.26 0.22 -0.32 0.02 0.02 -0.01 0.18 0.19 -0.13 22 1 0.29 0.39 0.01 0.02 0.02 -0.01 0.15 0.15 -0.13 23 1 0.08 0.08 -0.05 -0.00 -0.03 -0.06 -0.04 -0.21 -0.44 24 1 0.25 0.21 -0.34 -0.02 -0.02 0.00 -0.15 -0.19 0.05 25 1 0.27 0.35 -0.01 -0.03 -0.04 0.01 -0.21 -0.24 0.08 26 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.01 0.00 0.00 -0.03 0.04 -0.01 0.02 -0.02 0.01 28 1 -0.04 -0.02 0.01 0.01 -0.00 0.00 -0.13 -0.17 0.04 64 65 66 A A A Frequencies -- 1631.9238 1636.2330 1693.3386 Red. masses -- 5.2574 5.3357 10.8057 Frc consts -- 8.2493 8.4165 18.2554 IR Inten -- 84.3313 3.5492 388.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 2 6 -0.00 0.08 0.04 0.00 -0.02 -0.01 0.10 0.61 0.37 3 6 0.10 -0.17 -0.05 0.01 -0.01 0.00 -0.08 -0.05 -0.10 4 6 -0.15 0.26 0.08 -0.01 0.02 0.00 0.07 -0.05 0.02 5 6 0.18 -0.16 0.03 0.02 -0.01 0.01 -0.09 0.04 -0.04 6 6 -0.07 0.12 0.04 -0.01 0.01 -0.00 0.05 0.00 0.04 7 6 0.15 -0.25 -0.07 0.02 -0.02 -0.00 -0.05 0.03 -0.02 8 6 -0.20 0.17 -0.03 -0.02 0.02 -0.01 0.11 -0.02 0.07 9 1 0.28 -0.03 0.21 0.03 -0.01 0.02 -0.13 0.09 -0.02 10 1 -0.10 0.32 0.17 -0.00 0.03 0.02 -0.04 0.01 -0.03 11 1 -0.14 0.07 -0.06 -0.01 0.01 0.00 0.00 -0.06 -0.04 12 1 -0.24 0.02 -0.18 -0.03 0.01 -0.02 0.10 -0.04 0.05 13 1 0.15 -0.40 -0.19 0.01 -0.03 -0.02 0.01 0.08 0.08 14 8 -0.01 -0.04 -0.02 0.00 0.01 0.01 -0.07 -0.40 -0.24 15 6 0.01 0.00 -0.02 -0.13 -0.14 0.08 -0.03 -0.03 -0.01 16 6 -0.01 -0.01 0.01 0.18 0.22 -0.04 0.02 0.03 0.00 17 6 0.01 0.01 -0.02 -0.16 -0.15 0.17 -0.01 -0.01 0.00 18 6 -0.01 -0.00 0.02 0.08 0.09 -0.07 0.01 0.01 0.01 19 6 0.01 0.01 -0.01 -0.17 -0.21 0.05 -0.02 -0.02 -0.01 20 6 -0.02 -0.01 0.02 0.18 0.16 -0.19 0.01 0.02 -0.00 21 1 0.03 0.02 -0.04 -0.20 -0.11 0.38 0.00 0.01 0.02 22 1 -0.01 -0.01 -0.02 0.17 0.26 0.13 0.02 0.03 0.00 23 1 -0.01 -0.02 -0.02 0.10 0.11 -0.04 0.01 0.00 -0.02 24 1 -0.02 -0.01 0.02 0.13 0.07 -0.30 0.00 -0.00 -0.02 25 1 0.00 0.01 0.01 -0.21 -0.31 -0.12 -0.03 -0.04 -0.01 26 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 0.04 -0.05 0.01 -0.00 0.01 -0.00 0.16 -0.20 0.03 28 1 -0.07 0.02 -0.02 0.04 0.01 -0.00 -0.23 -0.00 -0.06 67 68 69 A A A Frequencies -- 3040.3430 3158.7080 3162.8625 Red. masses -- 1.0832 1.0876 1.0873 Frc consts -- 5.8992 6.3935 6.4083 IR Inten -- 34.8716 8.0506 1.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.02 -0.00 -0.07 0.01 -0.00 -0.03 17 6 0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.04 20 6 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.04 21 1 0.00 0.00 0.00 -0.05 -0.10 -0.09 0.28 0.53 0.44 22 1 -0.00 0.00 0.00 -0.04 0.01 0.18 0.12 -0.02 -0.51 23 1 -0.00 -0.00 0.00 0.14 0.15 -0.09 -0.16 -0.17 0.10 24 1 0.00 0.00 0.00 -0.17 -0.30 -0.26 -0.00 -0.00 -0.00 25 1 0.01 0.00 -0.02 -0.19 0.03 0.81 -0.07 0.01 0.30 26 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.22 0.26 0.94 -0.01 0.00 0.02 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3171.3082 3172.1245 3179.5347 Red. masses -- 1.0899 1.0867 1.0937 Frc consts -- 6.4584 6.4428 6.5141 IR Inten -- 7.7890 0.3535 36.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.01 -0.11 -0.09 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.40 0.03 0.35 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.50 0.50 -0.02 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.02 -0.33 -0.27 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.07 0.01 0.06 -0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.02 17 6 0.01 0.02 0.02 0.00 0.00 -0.00 -0.02 -0.04 -0.03 18 6 -0.04 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.05 20 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02 21 1 0.19 0.35 0.30 -0.00 -0.00 -0.00 0.14 0.26 0.21 22 1 -0.05 0.00 0.19 0.00 -0.00 -0.00 -0.15 0.02 0.61 23 1 0.42 0.46 -0.26 -0.00 -0.00 0.00 0.02 0.02 -0.02 24 1 -0.15 -0.27 -0.23 -0.00 -0.00 -0.00 0.25 0.45 0.38 25 1 0.08 -0.01 -0.32 -0.00 0.00 0.00 -0.06 0.00 0.23 26 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3182.1089 3189.4964 3190.6205 Red. masses -- 1.0895 1.0975 1.0934 Frc consts -- 6.4999 6.5779 6.5583 IR Inten -- 9.6984 19.5235 18.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 5 6 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 6 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.04 -0.04 0.00 7 6 -0.04 -0.00 -0.04 0.00 0.00 0.00 0.02 0.00 0.02 8 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 9 1 -0.01 -0.20 -0.16 0.00 0.00 0.00 0.01 0.27 0.22 10 1 0.50 0.05 0.44 -0.01 -0.00 -0.00 -0.23 -0.02 -0.21 11 1 0.09 -0.10 0.00 -0.01 0.01 -0.00 -0.46 0.46 -0.02 12 1 0.03 0.51 0.42 0.00 0.01 0.01 0.02 0.40 0.33 13 1 -0.13 -0.02 -0.12 -0.00 -0.00 -0.00 -0.20 -0.02 -0.18 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.04 0.04 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.07 0.14 0.11 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.12 0.02 0.48 0.00 -0.00 -0.01 23 1 -0.00 -0.00 0.00 -0.41 -0.45 0.25 0.01 0.01 -0.00 24 1 -0.00 -0.00 -0.00 -0.19 -0.35 -0.30 0.00 0.01 0.00 25 1 0.00 -0.00 -0.00 0.04 -0.00 -0.15 0.00 -0.00 -0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 3200.5489 3207.5900 3637.4087 Red. masses -- 1.0938 1.0930 1.0645 Frc consts -- 6.6012 6.6258 8.2979 IR Inten -- 12.0306 6.8092 198.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.00 -0.01 -0.06 -0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 7 6 -0.03 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.06 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.03 0.69 0.55 -0.00 -0.05 -0.04 -0.00 0.00 -0.00 10 1 0.30 0.03 0.27 -0.06 -0.01 -0.05 0.00 0.00 0.00 11 1 0.12 -0.12 0.00 -0.08 0.08 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.05 -0.04 0.01 0.25 0.20 0.00 -0.00 -0.00 13 1 0.10 0.01 0.09 0.69 0.07 0.62 -0.00 -0.00 -0.00 14 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.04 27 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.47 0.61 0.63 28 1 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2215.265293 4751.190379 5757.750960 X 0.999999 0.001260 0.000181 Y -0.001263 0.999811 0.019395 Z -0.000157 -0.019395 0.999812 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03910 0.01823 0.01504 Rotational constants (GHZ): 0.81468 0.37985 0.31345 Zero-point vibrational energy 585921.0 (Joules/Mol) 140.03848 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.78 47.97 68.51 125.94 203.15 (Kelvin) 231.74 272.51 357.72 439.04 521.71 547.67 587.89 595.91 605.51 654.29 697.40 757.88 869.33 907.93 911.83 976.79 1002.23 1014.53 1026.97 1115.29 1122.83 1228.57 1231.19 1236.31 1252.04 1352.57 1378.39 1408.04 1424.40 1434.47 1453.23 1465.33 1466.32 1467.88 1504.82 1507.33 1551.46 1586.82 1595.41 1697.05 1700.56 1722.64 1728.83 1733.27 1764.77 1827.23 1866.79 1913.96 1933.12 1953.90 1980.13 2036.58 2131.61 2140.89 2197.77 2199.86 2319.68 2331.84 2347.97 2354.17 2436.34 4374.38 4544.68 4550.65 4562.81 4563.98 4574.64 4578.35 4588.97 4590.59 4604.88 4615.01 5233.42 Zero-point correction= 0.223166 (Hartree/Particle) Thermal correction to Energy= 0.236388 Thermal correction to Enthalpy= 0.237332 Thermal correction to Gibbs Free Energy= 0.181246 Sum of electronic and zero-point Energies= -691.152228 Sum of electronic and thermal Energies= -691.139005 Sum of electronic and thermal Enthalpies= -691.138061 Sum of electronic and thermal Free Energies= -691.194148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.336 51.696 118.045 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.472 Vibrational 146.558 45.734 43.614 Vibration 1 0.593 1.985 6.437 Vibration 2 0.594 1.983 5.620 Vibration 3 0.595 1.978 4.914 Vibration 4 0.601 1.958 3.714 Vibration 5 0.615 1.912 2.788 Vibration 6 0.622 1.890 2.537 Vibration 7 0.633 1.854 2.234 Vibration 8 0.662 1.765 1.740 Vibration 9 0.696 1.664 1.388 Vibration 10 0.736 1.549 1.111 Vibration 11 0.750 1.511 1.037 Vibration 12 0.773 1.452 0.932 Vibration 13 0.778 1.439 0.912 Vibration 14 0.783 1.425 0.889 Vibration 15 0.813 1.350 0.782 Vibration 16 0.841 1.284 0.697 Vibration 17 0.882 1.191 0.594 Vibration 18 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.429408D-83 -83.367130 -191.959910 Total V=0 0.191334D+20 19.281791 44.397965 Vib (Bot) 0.126931D-97 -97.896431 -225.414862 Vib (Bot) 1 0.937812D+01 0.972116 2.238379 Vib (Bot) 2 0.620918D+01 0.793034 1.826028 Vib (Bot) 3 0.434238D+01 0.637727 1.468422 Vib (Bot) 4 0.234992D+01 0.371054 0.854383 Vib (Bot) 5 0.143965D+01 0.158257 0.364400 Vib (Bot) 6 0.125473D+01 0.098551 0.226921 Vib (Bot) 7 0.105693D+01 0.024046 0.055367 Vib (Bot) 8 0.785510D+00 -0.104848 -0.241422 Vib (Bot) 9 0.621405D+00 -0.206625 -0.475773 Vib (Bot) 10 0.504602D+00 -0.297051 -0.683986 Vib (Bot) 11 0.474777D+00 -0.323511 -0.744911 Vib (Bot) 12 0.433439D+00 -0.363072 -0.836003 Vib (Bot) 13 0.425826D+00 -0.370768 -0.853725 Vib (Bot) 14 0.416949D+00 -0.379917 -0.874791 Vib (Bot) 15 0.375639D+00 -0.425230 -0.979127 Vib (Bot) 16 0.343642D+00 -0.463894 -1.068156 Vib (Bot) 17 0.304529D+00 -0.516372 -1.188990 Vib (Bot) 18 0.246060D+00 -0.608959 -1.402181 Vib (V=0) 0.565575D+05 4.752490 10.943013 Vib (V=0) 1 0.989144D+01 0.995259 2.291670 Vib (V=0) 2 0.672928D+01 0.827968 1.906468 Vib (V=0) 3 0.487107D+01 0.687624 1.583313 Vib (V=0) 4 0.290253D+01 0.462777 1.065582 Vib (V=0) 5 0.202401D+01 0.306212 0.705078 Vib (V=0) 6 0.185068D+01 0.267332 0.615556 Vib (V=0) 7 0.166923D+01 0.222516 0.512362 Vib (V=0) 8 0.143114D+01 0.155683 0.358473 Vib (V=0) 9 0.129759D+01 0.113136 0.260506 Vib (V=0) 10 0.121037D+01 0.082917 0.190924 Vib (V=0) 11 0.118950D+01 0.075365 0.173535 Vib (V=0) 12 0.116172D+01 0.065100 0.149899 Vib (V=0) 13 0.115676D+01 0.063242 0.145619 Vib (V=0) 14 0.115103D+01 0.061088 0.140661 Vib (V=0) 15 0.112538D+01 0.051301 0.118124 Vib (V=0) 16 0.110670D+01 0.044031 0.101386 Vib (V=0) 17 0.108544D+01 0.035605 0.081984 Vib (V=0) 18 0.105727D+01 0.024184 0.055686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.278667D+07 6.445086 14.840359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004986 -0.000002676 0.000001717 2 6 0.000006020 -0.000008655 0.000002679 3 6 -0.000002986 -0.000001343 -0.000007879 4 6 -0.000002581 0.000002147 0.000001891 5 6 -0.000000949 -0.000000995 0.000007422 6 6 -0.000001605 -0.000003075 -0.000001112 7 6 -0.000005869 0.000005838 -0.000002741 8 6 0.000000462 0.000000468 0.000009000 9 1 -0.000002183 0.000000771 -0.000001100 10 1 -0.000003400 0.000001208 0.000001115 11 1 -0.000004220 0.000001418 0.000003051 12 1 -0.000002425 0.000000102 0.000002706 13 1 0.000000685 -0.000000592 0.000003338 14 8 -0.000002633 0.000005602 -0.000000131 15 6 -0.000006279 0.000005703 -0.000000187 16 6 -0.000000863 -0.000003150 0.000001561 17 6 0.000007386 0.000001482 -0.000000801 18 6 -0.000003842 0.000004547 0.000001302 19 6 -0.000001607 -0.000007264 -0.000005094 20 6 0.000009940 0.000000839 -0.000002863 21 1 -0.000000066 -0.000000106 -0.000003179 22 1 0.000000954 0.000001891 -0.000003250 23 1 0.000001072 0.000000203 -0.000002864 24 1 0.000002002 -0.000000534 -0.000000529 25 1 0.000003249 -0.000001360 0.000000720 26 8 -0.000001378 0.000002375 -0.000006298 27 1 0.000005826 -0.000006555 0.000001230 28 1 0.000000304 0.000001713 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009940 RMS 0.000003670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010272 RMS 0.000001791 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 --- 0.00144 0.00208 0.00374 0.01273 0.01459 Eigenvalues --- 0.01581 0.01690 0.01706 0.01741 0.01761 Eigenvalues --- 0.02073 0.02162 0.02314 0.02343 0.02481 Eigenvalues --- 0.02500 0.02663 0.02722 0.02840 0.02848 Eigenvalues --- 0.02866 0.02896 0.03643 0.05785 0.06777 Eigenvalues --- 0.07228 0.10824 0.10831 0.11334 0.11447 Eigenvalues --- 0.11843 0.11951 0.12362 0.12417 0.12738 Eigenvalues --- 0.12810 0.15970 0.16409 0.17677 0.18257 Eigenvalues --- 0.18448 0.19211 0.19470 0.19547 0.19572 Eigenvalues --- 0.19645 0.20262 0.22387 0.26664 0.27623 Eigenvalues --- 0.28396 0.29757 0.31398 0.33268 0.35184 Eigenvalues --- 0.35454 0.35533 0.35598 0.35622 0.35654 Eigenvalues --- 0.35807 0.35895 0.36139 0.36900 0.37105 Eigenvalues --- 0.39248 0.40582 0.40826 0.41065 0.43098 Eigenvalues --- 0.45357 0.45662 0.45696 0.45793 0.48686 Eigenvalues --- 0.50098 0.50241 0.77105 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020537 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91168 0.00000 0.00000 0.00001 0.00001 2.91169 R2 2.87697 -0.00000 0.00000 -0.00001 -0.00001 2.87696 R3 2.68260 0.00000 0.00000 0.00001 0.00001 2.68260 R4 2.06680 -0.00000 0.00000 -0.00001 -0.00001 2.06680 R5 2.80229 -0.00000 0.00000 -0.00002 -0.00002 2.80227 R6 2.31045 0.00001 0.00000 0.00001 0.00001 2.31047 R7 2.64563 -0.00000 0.00000 -0.00001 -0.00001 2.64563 R8 2.64896 0.00000 0.00000 0.00002 0.00002 2.64898 R9 2.62545 0.00000 0.00000 0.00001 0.00001 2.62546 R10 2.04271 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R11 2.63014 -0.00000 0.00000 -0.00001 -0.00001 2.63013 R12 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R13 2.63485 0.00000 0.00000 0.00001 0.00001 2.63486 R14 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R15 2.61953 -0.00000 0.00000 -0.00002 -0.00002 2.61951 R16 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R17 2.04473 0.00000 0.00000 -0.00000 -0.00000 2.04473 R18 2.63433 -0.00000 0.00000 0.00000 0.00000 2.63434 R19 2.64036 -0.00001 0.00000 -0.00002 -0.00002 2.64034 R20 2.63186 -0.00000 0.00000 -0.00001 -0.00001 2.63184 R21 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R22 2.62850 0.00000 0.00000 0.00001 0.00001 2.62851 R23 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R24 2.63338 -0.00000 0.00000 -0.00001 -0.00001 2.63337 R25 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.62659 0.00000 0.00000 0.00002 0.00002 2.62661 R27 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R28 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R29 1.84134 -0.00000 0.00000 -0.00000 -0.00000 1.84134 A1 1.95210 -0.00000 0.00000 -0.00002 -0.00002 1.95209 A2 1.89475 0.00000 0.00000 -0.00001 -0.00001 1.89474 A3 1.89309 0.00000 0.00000 0.00001 0.00001 1.89309 A4 1.93798 -0.00000 0.00000 -0.00002 -0.00002 1.93796 A5 1.89825 0.00000 0.00000 0.00002 0.00002 1.89826 A6 1.88605 -0.00000 0.00000 0.00002 0.00002 1.88607 A7 2.11361 0.00000 0.00000 0.00003 0.00003 2.11364 A8 2.04685 -0.00000 0.00000 -0.00002 -0.00002 2.04683 A9 2.12270 -0.00000 0.00000 -0.00001 -0.00001 2.12270 A10 2.13746 0.00000 0.00000 0.00002 0.00002 2.13748 A11 2.06571 -0.00000 0.00000 -0.00001 -0.00001 2.06570 A12 2.07986 -0.00000 0.00000 -0.00001 -0.00001 2.07985 A13 2.09925 0.00000 0.00000 0.00001 0.00001 2.09926 A14 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A15 2.07645 -0.00000 0.00000 -0.00001 -0.00001 2.07644 A16 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A17 2.09044 -0.00000 0.00000 -0.00001 -0.00001 2.09043 A18 2.09690 0.00000 0.00000 0.00001 0.00001 2.09691 A19 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A20 2.09354 0.00000 0.00000 0.00001 0.00001 2.09354 A21 2.09419 -0.00000 0.00000 -0.00001 -0.00001 2.09418 A22 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A23 2.09595 -0.00000 0.00000 -0.00001 -0.00001 2.09594 A24 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A25 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A26 2.07608 -0.00000 0.00000 -0.00001 -0.00001 2.07607 A27 2.10489 0.00000 0.00000 0.00001 0.00001 2.10490 A28 2.09938 -0.00000 0.00000 0.00000 0.00000 2.09939 A29 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A30 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A31 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A32 2.08997 -0.00000 0.00000 -0.00000 -0.00000 2.08997 A33 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A34 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A35 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A36 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A37 2.08955 -0.00000 0.00000 -0.00001 -0.00001 2.08954 A38 2.09726 0.00000 0.00000 -0.00000 -0.00000 2.09726 A39 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A40 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A41 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A42 2.09063 -0.00000 0.00000 -0.00002 -0.00002 2.09062 A43 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A44 2.09472 0.00000 0.00000 0.00001 0.00001 2.09472 A45 2.08599 -0.00000 0.00000 -0.00001 -0.00001 2.08598 A46 1.84118 -0.00001 0.00000 -0.00006 -0.00006 1.84112 D1 1.18406 0.00000 0.00000 -0.00005 -0.00005 1.18401 D2 -1.95152 0.00000 0.00000 -0.00003 -0.00003 -1.95155 D3 -2.95479 -0.00000 0.00000 -0.00009 -0.00009 -2.95488 D4 0.19282 0.00000 0.00000 -0.00007 -0.00007 0.19275 D5 -0.90943 -0.00000 0.00000 -0.00007 -0.00007 -0.90949 D6 2.23819 0.00000 0.00000 -0.00005 -0.00005 2.23814 D7 -2.26465 0.00000 0.00000 0.00034 0.00034 -2.26431 D8 0.91645 0.00000 0.00000 0.00028 0.00028 0.91673 D9 1.89896 0.00000 0.00000 0.00038 0.00038 1.89933 D10 -1.20313 0.00000 0.00000 0.00032 0.00032 -1.20281 D11 -0.17419 0.00000 0.00000 0.00035 0.00035 -0.17384 D12 3.00691 0.00000 0.00000 0.00029 0.00029 3.00720 D13 -0.17469 0.00000 0.00000 0.00028 0.00028 -0.17441 D14 1.97816 0.00000 0.00000 0.00024 0.00024 1.97840 D15 -2.22455 0.00000 0.00000 0.00026 0.00026 -2.22428 D16 0.20934 0.00000 0.00000 0.00004 0.00004 0.20938 D17 -2.95155 0.00000 0.00000 0.00002 0.00002 -2.95152 D18 -2.93854 -0.00000 0.00000 0.00002 0.00002 -2.93851 D19 0.18376 -0.00000 0.00000 0.00000 0.00000 0.18376 D20 3.12025 -0.00000 0.00000 -0.00001 -0.00001 3.12024 D21 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D22 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 -3.13449 0.00000 0.00000 0.00002 0.00002 -3.13447 D24 -3.12830 0.00000 0.00000 0.00002 0.00002 -3.12828 D25 0.01747 0.00000 0.00000 0.00002 0.00002 0.01749 D26 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D27 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D28 0.00675 -0.00000 0.00000 -0.00001 -0.00001 0.00674 D29 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D30 3.13950 -0.00000 0.00000 -0.00002 -0.00002 3.13948 D31 -0.00165 -0.00000 0.00000 -0.00002 -0.00002 -0.00167 D32 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D33 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D34 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D35 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D36 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D37 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D38 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D39 -0.00251 0.00000 0.00000 0.00001 0.00001 -0.00251 D40 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D41 -3.13813 -0.00000 0.00000 -0.00001 -0.00001 -3.13814 D42 -3.13494 -0.00000 0.00000 -0.00001 -0.00001 -3.13494 D43 0.00241 -0.00000 0.00000 -0.00001 -0.00001 0.00240 D44 -3.10537 -0.00000 0.00000 -0.00005 -0.00005 -3.10541 D45 0.02825 -0.00000 0.00000 -0.00006 -0.00006 0.02819 D46 -0.00266 0.00000 0.00000 0.00001 0.00001 -0.00265 D47 3.13096 0.00000 0.00000 -0.00000 -0.00000 3.13095 D48 3.10528 0.00000 0.00000 0.00004 0.00004 3.10533 D49 -0.02994 0.00000 0.00000 0.00007 0.00007 -0.02988 D50 0.00272 -0.00000 0.00000 -0.00001 -0.00001 0.00270 D51 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13250 D52 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D53 3.13724 -0.00000 0.00000 -0.00002 -0.00002 3.13722 D54 -3.13371 -0.00000 0.00000 0.00001 0.00001 -3.13370 D55 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D56 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D57 -3.14084 -0.00000 0.00000 -0.00001 -0.00001 -3.14086 D58 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450 D59 0.00504 -0.00000 0.00000 0.00000 0.00000 0.00504 D60 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D61 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D62 3.14090 0.00000 0.00000 0.00001 0.00001 3.14091 D63 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D64 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D65 3.13523 -0.00000 0.00000 -0.00001 -0.00001 3.13522 D66 3.13953 0.00000 0.00000 0.00001 0.00001 3.13954 D67 -0.00839 -0.00000 0.00000 -0.00001 -0.00001 -0.00840 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-2.327978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4196 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.394 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3972 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0846 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3899 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0842 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8473 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5611 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4659 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.0378 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7615 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.0628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1011 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.276 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.6219 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.4675 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3565 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1669 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2783 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7478 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.9719 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0831 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7731 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1437 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0613 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9507 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.988 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9607 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0889 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9503 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4476 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.9505 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6015 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.2859 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.626 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0501 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5859 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7464 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6662 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.031 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7961 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1725 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7221 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1641 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1136 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1481 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0673 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7844 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4624 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0184 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.5182 -DE/DX = 0.0 ! ! A46 A(1,26,27) 105.4918 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 67.8415 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -111.8136 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -169.2971 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 11.0478 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.1063 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 128.2386 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -129.755 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 52.5087 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 108.8023 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -68.934 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -9.9806 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 172.2831 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -10.0087 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 113.3403 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -127.4571 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 11.9943 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.1113 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -168.3657 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 10.5287 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7774 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.707 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1084 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.5928 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.2381 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.001 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3063 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9327 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3865 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5882 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.88 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.0947 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2524 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7906 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.7223 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2348 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1612 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8989 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7958 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1441 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4414 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8017 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.6187 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1383 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.9244 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.6189 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.1526 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3907 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 177.9197 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.7157 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1557 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.4797 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.0047 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.7506 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.5483 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.207 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1601 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9571 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5942 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2886 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.157 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9595 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9602 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0767 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0018 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.6354 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.882 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.4807 -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 0.218233D+01 0.554694D+01 0.185026D+02 x 0.426400D+00 0.108380D+01 0.361517D+01 y -0.169426D+01 -0.430639D+01 -0.143646D+02 z 0.130776D+01 0.332400D+01 0.110877D+02 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 0.229156D+03 0.339574D+02 0.377827D+02 aniso 0.549059D+02 0.813621D+01 0.905275D+01 xx 0.206992D+03 0.306731D+02 0.341284D+02 yx -0.106973D+02 -0.158518D+01 -0.176375D+01 yy 0.251583D+03 0.372808D+02 0.414804D+02 zx 0.181069D+02 0.268317D+01 0.298543D+01 zy 0.809015D+01 0.119884D+01 0.133388D+01 zz 0.228893D+03 0.339184D+02 0.377393D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.08422939 -0.02958904 -1.72531080 6 1.10450462 2.78518090 -0.98062687 6 1.49615921 3.57606492 1.67905600 6 2.31893874 1.89937806 3.55285606 6 2.70352775 2.74402389 6.00879520 6 2.25713252 5.26244567 6.62193310 6 1.43239398 6.94553510 4.77005630 6 1.06287148 6.11086621 2.31471051 1 0.42907693 7.40144242 0.86087586 1 1.08180946 8.90469648 5.24691434 1 2.55219821 5.91527460 8.53972821 1 3.35222026 1.43664197 7.44309405 1 2.67971630 -0.06260021 3.11338238 8 0.77311336 4.32907628 -2.66726978 6 -1.20465032 -1.40412762 -0.65356676 6 -0.89973359 -3.66361998 0.66606580 6 -2.99147605 -4.97276793 1.58117364 6 -5.41196544 -4.02879490 1.18222361 6 -5.73257343 -1.77442904 -0.14055437 6 -3.64229422 -0.47113820 -1.05223778 1 -3.91465732 1.27520678 -2.08860410 1 -7.61329730 -1.03014393 -0.45845011 1 -7.04190643 -5.04314939 1.89342155 1 -2.72697912 -6.73063365 2.59701934 1 0.98170848 -4.41697381 0.97144278 8 1.14717494 -0.20536193 -4.40140249 1 0.87704473 1.51014479 -5.01345339 1 2.79846730 -0.91512551 -0.98443598 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218233D+01 0.554694D+01 0.185026D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218233D+01 0.554694D+01 0.185026D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229156D+03 0.339574D+02 0.377827D+02 aniso 0.549059D+02 0.813621D+01 0.905275D+01 xx 0.199042D+03 0.294950D+02 0.328176D+02 yx 0.570754D+01 0.845770D+00 0.941046D+00 yy 0.246735D+03 0.365624D+02 0.406812D+02 zx 0.136479D+02 0.202241D+01 0.225024D+01 zy -0.997662D+01 -0.147838D+01 -0.164492D+01 zz 0.241691D+03 0.358148D+02 0.398494D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin N (PCM=ethanol)\\0,1\C,0.380180984,0 .7534706826,-0.6713703457\C,0.6089308276,1.3766956338,0.7190672065\C,1 .1259306047,0.5644667412,1.8468989771\C,1.6605161926,-0.7169187168,1.6 671957943\C,2.155498795,-1.42807102,2.7532360672\C,2.1147166932,-0.871 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TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 10 hours 8 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 50 minutes 45.8 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 08:15:54 2021.