Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199117/Gau-1598184.inp" -scrdir="/scratch/webmo-1704971/199117/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1598185. 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 2-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------------------------------------------------------------- C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 0 deg --------------------------------------------------------------------- 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 C 11 B12 6 A11 7 D10 0 H 13 B13 11 A12 6 D11 0 H 13 B14 11 A13 6 D12 0 H 13 B15 11 A14 6 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 8 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 2 B21 1 A20 19 D19 0 H 22 B22 2 A21 3 D20 0 H 21 B23 22 A22 2 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 25 B26 20 A25 21 D24 0 H 25 B27 20 A26 21 D25 0 H 19 B28 20 A27 21 D26 0 H 1 B29 19 A28 20 D27 0 Variables: B1 1.40252 B2 1.48799 B3 1.40314 B4 1.38658 B5 1.39684 B6 1.39819 B7 1.3825 B8 1.08085 B9 1.08249 B10 1.4942 B11 1.21697 B12 1.51647 B13 1.09313 B14 1.0878 B15 1.09312 B16 1.0826 B17 1.08079 B18 1.38744 B19 1.39493 B20 1.39516 B21 1.40267 B22 1.08118 B23 1.08481 B24 1.50624 B25 1.09152 B26 1.0948 B27 1.09158 B28 1.08478 B29 1.08105 A1 121.76307 A2 121.67312 A3 121.71261 A4 120.9896 A5 117.86552 A6 121.01772 A7 117.94582 A8 118.39058 A9 119.03587 A10 120.70855 A11 118.93479 A12 110.95069 A13 108.70586 A14 110.95199 A15 118.60473 A16 120.38789 A17 121.72756 A18 121.46148 A19 117.20476 A20 116.41555 A21 120.45055 A22 119.0458 A23 121.3874 A24 111.41657 A25 110.96667 A26 111.42005 A27 119.51022 A28 117.81751 D1 -179.99992 D2 179.97496 D3 0.00252 D4 -0.00215 D5 0.00436 D6 179.99812 D7 -179.99989 D8 -179.99804 D9 -0.02892 D10 179.96885 D11 59.70181 D12 -179.96544 D13 -59.62602 D14 -179.9904 D15 -179.98963 D16 -179.91175 D17 -0.08966 D18 0.32062 D19 -0.14476 D20 0.14154 D21 -179.75459 D22 178.5817 D23 151.34134 D24 -89.10399 D25 30.44596 D26 -179.53641 D27 -179.87641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 estimate D2E/DX2 ! ! R2 R(1,19) 1.3874 estimate D2E/DX2 ! ! R3 R(1,30) 1.0811 estimate D2E/DX2 ! ! R4 R(2,3) 1.488 estimate D2E/DX2 ! ! R5 R(2,22) 1.4027 estimate D2E/DX2 ! ! R6 R(3,4) 1.4031 estimate D2E/DX2 ! ! R7 R(3,8) 1.4064 estimate D2E/DX2 ! ! R8 R(4,5) 1.3866 estimate D2E/DX2 ! ! R9 R(4,18) 1.0808 estimate D2E/DX2 ! ! R10 R(5,6) 1.3968 estimate D2E/DX2 ! ! R11 R(5,17) 1.0826 estimate D2E/DX2 ! ! R12 R(6,7) 1.3982 estimate D2E/DX2 ! ! R13 R(6,11) 1.4942 estimate D2E/DX2 ! ! R14 R(7,8) 1.3825 estimate D2E/DX2 ! ! R15 R(7,10) 1.0825 estimate D2E/DX2 ! ! R16 R(8,9) 1.0809 estimate D2E/DX2 ! ! R17 R(11,12) 1.217 estimate D2E/DX2 ! ! R18 R(11,13) 1.5165 estimate D2E/DX2 ! ! R19 R(13,14) 1.0931 estimate D2E/DX2 ! ! R20 R(13,15) 1.0878 estimate D2E/DX2 ! ! R21 R(13,16) 1.0931 estimate D2E/DX2 ! ! R22 R(19,20) 1.3949 estimate D2E/DX2 ! ! R23 R(19,29) 1.0848 estimate D2E/DX2 ! ! R24 R(20,21) 1.3952 estimate D2E/DX2 ! ! R25 R(20,25) 1.5062 estimate D2E/DX2 ! ! R26 R(21,22) 1.3872 estimate D2E/DX2 ! ! R27 R(21,24) 1.0848 estimate D2E/DX2 ! ! R28 R(22,23) 1.0812 estimate D2E/DX2 ! ! R29 R(25,26) 1.0915 estimate D2E/DX2 ! ! R30 R(25,27) 1.0948 estimate D2E/DX2 ! ! R31 R(25,28) 1.0916 estimate D2E/DX2 ! ! A1 A(2,1,19) 121.7276 estimate D2E/DX2 ! ! A2 A(2,1,30) 120.4546 estimate D2E/DX2 ! ! A3 A(19,1,30) 117.8175 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.7631 estimate D2E/DX2 ! ! A5 A(1,2,22) 116.4155 estimate D2E/DX2 ! ! A6 A(3,2,22) 121.821 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.6731 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.6761 estimate D2E/DX2 ! ! A9 A(4,3,8) 116.6508 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.7126 estimate D2E/DX2 ! ! A11 A(3,4,18) 120.3879 estimate D2E/DX2 ! ! A12 A(5,4,18) 117.8995 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9896 estimate D2E/DX2 ! ! A14 A(4,5,17) 118.6047 estimate D2E/DX2 ! ! A15 A(6,5,17) 120.4057 estimate D2E/DX2 ! ! A16 A(5,6,7) 117.8655 estimate D2E/DX2 ! ! A17 A(5,6,11) 123.0986 estimate D2E/DX2 ! ! A18 A(7,6,11) 119.0359 estimate D2E/DX2 ! ! A19 A(6,7,8) 121.0177 estimate D2E/DX2 ! ! A20 A(6,7,10) 118.3906 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.5917 estimate D2E/DX2 ! ! A22 A(3,8,7) 121.7638 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.2904 estimate D2E/DX2 ! ! A24 A(7,8,9) 117.9458 estimate D2E/DX2 ! ! A25 A(6,11,12) 120.7085 estimate D2E/DX2 ! ! A26 A(6,11,13) 118.9348 estimate D2E/DX2 ! ! A27 A(12,11,13) 120.3567 estimate D2E/DX2 ! ! A28 A(11,13,14) 110.9507 estimate D2E/DX2 ! ! A29 A(11,13,15) 108.7059 estimate D2E/DX2 ! ! A30 A(11,13,16) 110.952 estimate D2E/DX2 ! ! A31 A(14,13,15) 109.393 estimate D2E/DX2 ! ! A32 A(14,13,16) 107.4167 estimate D2E/DX2 ! ! A33 A(15,13,16) 109.3978 estimate D2E/DX2 ! ! A34 A(1,19,20) 121.4615 estimate D2E/DX2 ! ! A35 A(1,19,29) 119.0282 estimate D2E/DX2 ! ! A36 A(20,19,29) 119.5102 estimate D2E/DX2 ! ! A37 A(19,20,21) 117.2048 estimate D2E/DX2 ! ! A38 A(19,20,25) 121.3985 estimate D2E/DX2 ! ! A39 A(21,20,25) 121.3874 estimate D2E/DX2 ! ! A40 A(20,21,22) 121.4469 estimate D2E/DX2 ! ! A41 A(20,21,24) 119.5071 estimate D2E/DX2 ! ! A42 A(22,21,24) 119.0458 estimate D2E/DX2 ! ! A43 A(2,22,21) 121.7428 estimate D2E/DX2 ! ! A44 A(2,22,23) 120.4505 estimate D2E/DX2 ! ! A45 A(21,22,23) 117.8063 estimate D2E/DX2 ! ! A46 A(20,25,26) 111.4166 estimate D2E/DX2 ! ! A47 A(20,25,27) 110.9667 estimate D2E/DX2 ! ! A48 A(20,25,28) 111.42 estimate D2E/DX2 ! ! A49 A(26,25,27) 107.3455 estimate D2E/DX2 ! ! A50 A(26,25,28) 108.1585 estimate D2E/DX2 ! ! A51 A(27,25,28) 107.3399 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -179.9117 estimate D2E/DX2 ! ! D2 D(19,1,2,22) -0.1448 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -0.1305 estimate D2E/DX2 ! ! D4 D(30,1,2,22) 179.6365 estimate D2E/DX2 ! ! D5 D(2,1,19,20) -0.0897 estimate D2E/DX2 ! ! D6 D(2,1,19,29) 179.768 estimate D2E/DX2 ! ! D7 D(30,1,19,20) -179.8764 estimate D2E/DX2 ! ! D8 D(30,1,19,29) -0.0187 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -179.9999 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -0.0212 estimate D2E/DX2 ! ! D11 D(22,2,3,4) 0.2457 estimate D2E/DX2 ! ! D12 D(22,2,3,8) -179.7756 estimate D2E/DX2 ! ! D13 D(1,2,22,21) 0.1425 estimate D2E/DX2 ! ! D14 D(1,2,22,23) -179.6253 estimate D2E/DX2 ! ! D15 D(3,2,22,21) 179.9094 estimate D2E/DX2 ! ! D16 D(3,2,22,23) 0.1415 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 179.975 estimate D2E/DX2 ! ! D18 D(2,3,4,18) -0.0099 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -0.0048 estimate D2E/DX2 ! ! D20 D(8,3,4,18) -179.9896 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -179.9727 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 0.022 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 0.007 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -179.9983 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0025 estimate D2E/DX2 ! ! D26 D(3,4,5,17) -179.9904 estimate D2E/DX2 ! ! D27 D(18,4,5,6) 179.9878 estimate D2E/DX2 ! ! D28 D(18,4,5,17) -0.0052 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.0022 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.9996 estimate D2E/DX2 ! ! D31 D(17,5,6,7) 179.9906 estimate D2E/DX2 ! ! D32 D(17,5,6,11) -0.0069 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 0.0044 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.9999 estimate D2E/DX2 ! ! D35 D(11,6,7,8) -179.998 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.0023 estimate D2E/DX2 ! ! D37 D(5,6,11,12) 179.9685 estimate D2E/DX2 ! ! D38 D(5,6,11,13) -0.0337 estimate D2E/DX2 ! ! D39 D(7,6,11,12) -0.0289 estimate D2E/DX2 ! ! D40 D(7,6,11,13) 179.9688 estimate D2E/DX2 ! ! D41 D(6,7,8,3) -0.007 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 179.9981 estimate D2E/DX2 ! ! D43 D(10,7,8,3) 179.9973 estimate D2E/DX2 ! ! D44 D(10,7,8,9) 0.0025 estimate D2E/DX2 ! ! D45 D(6,11,13,14) 59.7018 estimate D2E/DX2 ! ! D46 D(6,11,13,15) -179.9654 estimate D2E/DX2 ! ! D47 D(6,11,13,16) -59.626 estimate D2E/DX2 ! ! D48 D(12,11,13,14) -120.3004 estimate D2E/DX2 ! ! D49 D(12,11,13,15) 0.0323 estimate D2E/DX2 ! ! D50 D(12,11,13,16) 120.3718 estimate D2E/DX2 ! ! D51 D(1,19,20,21) 0.3206 estimate D2E/DX2 ! ! D52 D(1,19,20,25) -178.5838 estimate D2E/DX2 ! ! D53 D(29,19,20,21) -179.5364 estimate D2E/DX2 ! ! D54 D(29,19,20,25) 1.5592 estimate D2E/DX2 ! ! D55 D(19,20,21,22) -0.3228 estimate D2E/DX2 ! ! D56 D(19,20,21,24) 179.5253 estimate D2E/DX2 ! ! D57 D(25,20,21,22) 178.5817 estimate D2E/DX2 ! ! D58 D(25,20,21,24) -1.5702 estimate D2E/DX2 ! ! D59 D(19,20,25,26) -29.8001 estimate D2E/DX2 ! ! D60 D(19,20,25,27) 89.7546 estimate D2E/DX2 ! ! D61 D(19,20,25,28) -150.6955 estimate D2E/DX2 ! ! D62 D(21,20,25,26) 151.3413 estimate D2E/DX2 ! ! D63 D(21,20,25,27) -89.104 estimate D2E/DX2 ! ! D64 D(21,20,25,28) 30.446 estimate D2E/DX2 ! ! D65 D(20,21,22,2) 0.0942 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 179.8679 estimate D2E/DX2 ! ! D67 D(24,21,22,2) -179.7546 estimate D2E/DX2 ! ! D68 D(24,21,22,23) 0.0191 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= 160 maximum allowed number of steps= 180. Search for a saddle point of order 1. 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 1.402518 3 6 0 1.265136 0.000000 2.185807 4 6 0 1.262933 -0.000002 3.588941 5 6 0 2.441344 -0.000517 4.319659 6 6 0 3.683625 -0.001005 3.680997 7 6 0 3.699674 -0.001004 2.282895 8 6 0 2.523114 -0.000443 1.556934 9 1 0 2.593420 -0.000438 0.478372 10 1 0 4.657815 -0.001382 1.779157 11 6 0 4.981618 -0.001578 4.421165 12 8 0 6.039790 -0.002566 3.820091 13 6 0 4.961536 -0.000858 5.937505 14 1 0 4.440759 -0.881731 6.321924 15 1 0 5.987164 -0.000793 6.299986 16 1 0 4.440847 0.880416 6.321109 17 1 0 2.380952 -0.000652 5.400570 18 1 0 0.329769 0.000158 4.134193 19 6 0 -1.180096 0.001818 -0.729627 20 6 0 -2.425070 0.001873 -0.100448 21 6 0 -2.434665 0.006967 1.294675 22 6 0 -1.256206 0.005109 2.026534 23 1 0 -1.332267 0.011513 3.105012 24 1 0 -3.382401 0.015010 1.822446 25 6 0 -3.705188 -0.027928 -0.893650 26 1 0 -3.584595 0.458363 -1.863392 27 1 0 -4.025155 -1.057760 -1.082479 28 1 0 -4.516064 0.472163 -0.360802 29 1 0 -1.129005 0.005579 -1.813196 30 1 0 0.931897 0.002123 -0.547936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402518 0.000000 3 C 2.525534 1.487989 0.000000 4 C 3.804668 2.524964 1.403135 0.000000 5 C 4.961815 3.803928 2.436552 1.386578 0.000000 6 C 5.207575 4.331347 2.843358 2.422442 1.396836 7 C 4.347321 3.802979 2.436473 2.764681 2.394118 8 C 2.964818 2.527834 1.406410 2.391047 2.763934 9 H 2.637170 2.753157 2.163255 3.383169 3.844296 10 H 4.986045 4.673018 3.416963 3.847147 3.371482 11 C 6.660572 5.824839 4.336942 3.810671 2.542302 12 O 7.146479 6.505669 5.046604 4.782447 3.632959 13 C 7.737623 6.721827 5.266746 4.381258 2.994796 14 H 7.775894 6.685683 5.288620 4.283133 2.963658 15 H 8.691143 7.735072 6.262908 5.446845 4.061347 16 H 7.775132 6.684968 5.287816 4.282408 2.963083 17 H 5.902126 4.653317 3.402903 2.128842 1.082597 18 H 4.147325 2.751508 2.161278 1.080785 2.119704 19 C 1.387438 2.436939 3.805117 4.961695 6.213704 20 C 2.427150 2.853047 4.341035 5.216604 6.574141 21 C 2.757504 2.437063 3.805614 4.351545 5.738122 22 C 2.384306 1.402667 2.526373 2.964322 4.350899 23 H 3.378782 2.161841 2.755281 2.639959 3.964297 24 H 3.842157 3.408401 4.661744 4.969895 6.336585 25 C 3.811537 4.359081 5.847047 6.691534 8.059726 26 H 4.065913 4.870891 6.334508 7.310031 8.645959 27 H 4.300289 4.847261 6.307751 7.134766 8.492141 28 H 4.554992 4.871044 6.334858 7.015712 8.398551 29 H 2.135969 3.408152 4.660898 5.908002 7.096431 30 H 1.081051 2.161644 2.753979 4.150101 5.096265 6 7 8 9 10 6 C 0.000000 7 C 1.398195 0.000000 8 C 2.420420 1.382503 0.000000 9 H 3.383099 2.116625 1.080851 0.000000 10 H 2.136830 1.082490 2.146237 2.440035 0.000000 11 C 1.494200 2.493107 3.774661 4.609676 2.661777 12 O 2.360268 2.799843 4.181973 4.800475 2.464806 13 C 2.593238 3.866326 5.013513 5.950640 4.169425 14 H 2.885035 4.199839 5.211445 6.191643 4.632371 15 H 3.487892 4.622730 5.873345 6.738597 4.712225 16 H 2.884524 4.199216 5.210660 6.190837 4.631843 17 H 2.157287 3.385104 3.846264 4.926782 4.277702 18 H 3.384338 3.844941 3.384232 4.299901 4.927289 19 C 6.565775 5.734758 4.352255 3.962157 6.354149 20 C 7.184392 6.572125 5.218376 5.051760 7.328041 21 C 6.567197 6.213434 4.964716 5.093923 7.109013 22 C 5.209531 4.962510 3.808387 4.149271 5.919195 23 H 5.048870 5.098673 4.154594 4.723389 6.135074 24 H 7.306380 7.097045 5.911500 6.125129 8.040349 25 C 8.690379 8.057490 6.693121 6.446369 8.779774 26 H 9.153048 8.394241 7.015215 6.622856 9.023128 27 H 9.123197 8.492082 7.138924 6.881840 9.203198 28 H 9.153957 8.643574 7.311025 7.174422 9.432058 29 H 7.303945 6.331994 4.969486 4.371243 6.811192 30 H 5.045384 3.959066 2.638647 1.952940 4.392931 11 12 13 14 15 11 C 0.000000 12 O 1.216972 0.000000 13 C 1.516473 2.376148 0.000000 14 H 2.163349 3.096611 1.093126 0.000000 15 H 2.130984 2.480454 1.087798 1.779860 0.000000 16 H 2.163361 3.096993 1.093120 1.762147 1.779907 17 H 2.778974 3.985601 2.635852 2.422395 3.716680 18 H 4.660693 5.718655 4.970433 4.739635 6.057787 19 C 8.031027 8.533856 9.064784 9.060852 10.039177 20 C 8.677789 9.328693 9.540380 9.442840 10.570300 21 C 8.048371 8.842749 8.732682 8.563556 9.796959 22 C 6.681672 7.513219 7.345478 7.189734 8.410044 23 H 6.449618 7.406670 6.901821 6.668901 7.986368 24 H 8.758449 9.631645 9.303507 9.069249 10.384477 25 C 10.183740 10.825184 11.035286 10.915583 12.070246 26 H 10.634247 11.186743 11.580209 11.541298 12.588492 27 H 10.607902 11.245077 11.452416 11.248461 12.484571 28 H 10.644134 11.363595 11.389352 11.256844 12.446187 29 H 8.729664 9.117325 9.857389 9.898979 10.791832 30 H 6.410322 6.720882 7.635375 7.764554 8.511743 16 17 18 19 20 16 H 0.000000 17 H 2.422156 0.000000 18 H 4.739032 2.410615 0.000000 19 C 9.059791 7.089456 5.092783 0.000000 20 C 9.441877 7.304728 5.051863 1.394930 0.000000 21 C 8.561579 6.328397 3.962954 2.381548 1.395165 22 C 7.187903 4.961156 2.637720 2.757213 2.426995 23 H 6.665367 4.365516 1.954918 3.837670 3.386633 24 H 9.065876 6.783764 4.373168 3.370964 2.148063 25 C 10.919511 8.755516 6.446772 2.530589 1.506240 26 H 11.470479 9.410823 7.176574 2.697308 2.158901 27 H 11.412398 9.175272 6.877370 3.056398 2.155801 28 H 11.182167 8.999211 6.626452 3.389092 2.158984 29 H 9.897248 8.022360 6.123683 1.084780 2.147861 30 H 7.763241 6.122458 4.720688 2.119793 3.386661 21 22 23 24 25 21 C 0.000000 22 C 1.387223 0.000000 23 H 2.119581 1.081176 0.000000 24 H 1.084809 2.135991 2.418271 0.000000 25 C 2.530654 3.811309 4.649904 2.735546 0.000000 26 H 3.391088 4.556134 5.473362 3.717909 1.091523 27 H 3.051911 4.296828 5.092158 3.162683 1.094801 28 H 2.699857 4.067455 4.728703 2.502150 1.091575 29 H 3.370996 3.841836 4.922411 4.277357 2.735582 30 H 3.837835 3.378712 4.297739 4.922605 4.650052 26 27 28 29 30 26 H 0.000000 27 H 1.761405 0.000000 28 H 1.767937 1.761385 0.000000 29 H 2.497490 3.170540 3.714744 0.000000 30 H 4.726233 5.097200 5.471401 2.418308 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229701 -1.187028 -0.004932 2 6 0 -1.475329 -0.004668 -0.003174 3 6 0 0.012523 -0.024814 -0.002009 4 6 0 0.765370 1.159250 -0.000249 5 6 0 2.151833 1.141432 0.001354 6 6 0 2.855593 -0.065164 0.001222 7 6 0 2.117125 -1.252434 -0.000529 8 6 0 0.734781 -1.231600 -0.002171 9 1 0 0.213925 -2.178673 -0.003517 10 1 0 2.653919 -2.192454 -0.000643 11 6 0 4.347951 -0.139335 0.002911 12 8 0 4.916718 -1.215218 0.003300 13 6 0 5.146616 1.149782 0.004088 14 1 0 4.913652 1.753107 0.885367 15 1 0 6.206216 0.903708 0.004626 16 1 0 4.914692 1.754096 -0.876780 17 1 0 2.682312 2.085152 0.002835 18 1 0 0.271962 2.120835 0.000139 19 6 0 -3.616997 -1.167383 -0.007835 20 6 0 -4.328128 0.032668 -0.007284 21 6 0 -3.585818 1.213959 -0.010630 22 6 0 -2.198701 1.197075 -0.007684 23 1 0 -1.682736 2.147179 -0.012748 24 1 0 -4.100906 2.168652 -0.018150 25 6 0 -5.833966 0.052486 0.021338 26 1 0 -6.253510 -0.829420 -0.466151 27 1 0 -6.206092 0.064391 1.050886 28 1 0 -6.230555 0.938326 -0.478203 29 1 0 -4.156743 -2.108337 -0.012947 30 1 0 -1.738803 -2.150191 -0.007606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434330 0.2019126 0.1856678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3085047804 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.456381067 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0043 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11005 -10.26247 -10.20407 -10.19594 -10.19241 Alpha occ. eigenvalues -- -10.19067 -10.18771 -10.18565 -10.18393 -10.18388 Alpha occ. eigenvalues -- -10.18352 -10.18308 -10.18038 -10.18014 -10.17612 Alpha occ. eigenvalues -- -10.17456 -1.04406 -0.88534 -0.86625 -0.80667 Alpha occ. eigenvalues -- -0.77123 -0.76519 -0.75613 -0.73903 -0.69800 Alpha occ. eigenvalues -- -0.64011 -0.63593 -0.60245 -0.59318 -0.56459 Alpha occ. eigenvalues -- -0.53432 -0.49412 -0.48850 -0.47867 -0.45835 Alpha occ. eigenvalues -- -0.44979 -0.44965 -0.44540 -0.44232 -0.43255 Alpha occ. eigenvalues -- -0.42495 -0.42304 -0.40192 -0.39884 -0.39670 Alpha occ. eigenvalues -- -0.37882 -0.37476 -0.36451 -0.35754 -0.35600 Alpha occ. eigenvalues -- -0.33936 -0.29247 -0.27206 -0.26517 -0.25725 Alpha occ. eigenvalues -- -0.23325 Alpha virt. eigenvalues -- -0.07720 -0.03543 -0.02080 -0.01157 -0.00469 Alpha virt. eigenvalues -- 0.00294 0.01240 0.01571 0.03096 0.03167 Alpha virt. eigenvalues -- 0.03507 0.04035 0.04179 0.04845 0.05168 Alpha virt. eigenvalues -- 0.05422 0.06081 0.06717 0.06898 0.07368 Alpha virt. eigenvalues -- 0.08215 0.08547 0.08860 0.09083 0.09357 Alpha virt. eigenvalues -- 0.10989 0.11081 0.11360 0.12127 0.12299 Alpha virt. eigenvalues -- 0.12683 0.13453 0.13925 0.13959 0.14360 Alpha virt. eigenvalues -- 0.14511 0.14890 0.15313 0.15570 0.15809 Alpha virt. eigenvalues -- 0.16145 0.16985 0.17457 0.17953 0.18238 Alpha virt. eigenvalues -- 0.18590 0.18977 0.19437 0.19826 0.19877 Alpha virt. eigenvalues -- 0.20200 0.20401 0.20725 0.21430 0.21565 Alpha virt. eigenvalues -- 0.21941 0.22393 0.22737 0.22910 0.23287 Alpha virt. eigenvalues -- 0.23542 0.23730 0.24299 0.24626 0.25009 Alpha virt. eigenvalues -- 0.25657 0.26307 0.27165 0.27488 0.27992 Alpha virt. eigenvalues -- 0.28441 0.28773 0.29354 0.29726 0.30736 Alpha virt. eigenvalues -- 0.31043 0.31603 0.32468 0.33148 0.33390 Alpha virt. eigenvalues -- 0.34022 0.34534 0.34849 0.35370 0.37073 Alpha virt. eigenvalues -- 0.37781 0.38465 0.40510 0.40717 0.41143 Alpha virt. eigenvalues -- 0.41795 0.42567 0.44653 0.44867 0.45458 Alpha virt. eigenvalues -- 0.45981 0.46249 0.47034 0.48304 0.50185 Alpha virt. eigenvalues -- 0.50230 0.50920 0.51327 0.51765 0.51912 Alpha virt. eigenvalues -- 0.52617 0.52713 0.53555 0.53961 0.54360 Alpha virt. eigenvalues -- 0.54884 0.55055 0.55574 0.55856 0.56172 Alpha virt. eigenvalues -- 0.56675 0.56739 0.58135 0.59116 0.59634 Alpha virt. eigenvalues -- 0.60043 0.60391 0.60879 0.61095 0.62194 Alpha virt. eigenvalues -- 0.63164 0.63611 0.64408 0.64993 0.65821 Alpha virt. eigenvalues -- 0.66330 0.66714 0.66978 0.67357 0.67894 Alpha virt. eigenvalues -- 0.68177 0.68955 0.69141 0.70312 0.70438 Alpha virt. eigenvalues -- 0.71344 0.71735 0.71926 0.72604 0.73820 Alpha virt. eigenvalues -- 0.74543 0.75454 0.76287 0.76847 0.77133 Alpha virt. eigenvalues -- 0.78181 0.79366 0.80084 0.80256 0.80913 Alpha virt. eigenvalues -- 0.81195 0.81386 0.82479 0.82987 0.83302 Alpha virt. eigenvalues -- 0.83839 0.84858 0.85295 0.85630 0.87401 Alpha virt. eigenvalues -- 0.87787 0.88261 0.88618 0.90034 0.91265 Alpha virt. eigenvalues -- 0.93379 0.94157 0.94529 0.96804 0.97757 Alpha virt. eigenvalues -- 0.99570 1.00165 1.00750 1.02136 1.04190 Alpha virt. eigenvalues -- 1.04391 1.05223 1.05772 1.07910 1.08610 Alpha virt. eigenvalues -- 1.09282 1.10164 1.10662 1.11741 1.12867 Alpha virt. eigenvalues -- 1.13044 1.13247 1.14035 1.16891 1.17073 Alpha virt. eigenvalues -- 1.17464 1.19595 1.20209 1.21368 1.21663 Alpha virt. eigenvalues -- 1.23036 1.23632 1.24334 1.24558 1.27137 Alpha virt. eigenvalues -- 1.27850 1.28311 1.28921 1.30463 1.30638 Alpha virt. eigenvalues -- 1.31261 1.31790 1.33430 1.33624 1.34095 Alpha virt. eigenvalues -- 1.35460 1.37310 1.37697 1.38317 1.38610 Alpha virt. eigenvalues -- 1.40939 1.41882 1.42281 1.43470 1.44728 Alpha virt. eigenvalues -- 1.45238 1.48309 1.49718 1.50700 1.52731 Alpha virt. eigenvalues -- 1.55700 1.57255 1.57552 1.59929 1.61380 Alpha virt. eigenvalues -- 1.64471 1.65945 1.66474 1.69815 1.70552 Alpha virt. eigenvalues -- 1.71652 1.72320 1.73138 1.74014 1.75530 Alpha virt. eigenvalues -- 1.77152 1.77375 1.78585 1.79115 1.81423 Alpha virt. eigenvalues -- 1.81677 1.82308 1.83762 1.84776 1.86188 Alpha virt. eigenvalues -- 1.88013 1.90247 1.93125 1.95812 1.97113 Alpha virt. eigenvalues -- 1.97864 1.99678 2.03418 2.04275 2.06539 Alpha virt. eigenvalues -- 2.07714 2.14647 2.17407 2.20314 2.22373 Alpha virt. eigenvalues -- 2.23541 2.24078 2.25316 2.28346 2.31055 Alpha virt. eigenvalues -- 2.33753 2.34780 2.35023 2.36672 2.36727 Alpha virt. eigenvalues -- 2.38000 2.39167 2.42181 2.46410 2.49372 Alpha virt. eigenvalues -- 2.51273 2.55569 2.58522 2.61701 2.62241 Alpha virt. eigenvalues -- 2.64076 2.64618 2.65541 2.66235 2.68103 Alpha virt. eigenvalues -- 2.68606 2.70877 2.71599 2.72732 2.75067 Alpha virt. eigenvalues -- 2.76050 2.76105 2.77079 2.78180 2.78420 Alpha virt. eigenvalues -- 2.78795 2.79853 2.80808 2.86827 2.87485 Alpha virt. eigenvalues -- 2.88344 2.88821 2.90968 2.92191 2.92922 Alpha virt. eigenvalues -- 2.94080 2.95482 2.98243 2.99557 3.02234 Alpha virt. eigenvalues -- 3.04403 3.04976 3.07529 3.09025 3.09930 Alpha virt. eigenvalues -- 3.10408 3.12174 3.13572 3.13710 3.14788 Alpha virt. eigenvalues -- 3.15715 3.15786 3.16966 3.19166 3.21335 Alpha virt. eigenvalues -- 3.21602 3.24227 3.27284 3.28608 3.29608 Alpha virt. eigenvalues -- 3.30415 3.31252 3.32434 3.33779 3.34518 Alpha virt. eigenvalues -- 3.34650 3.36002 3.36624 3.37167 3.38050 Alpha virt. eigenvalues -- 3.38851 3.41255 3.43673 3.44869 3.45945 Alpha virt. eigenvalues -- 3.46333 3.47289 3.48628 3.49017 3.50326 Alpha virt. eigenvalues -- 3.51995 3.52793 3.53792 3.54953 3.55361 Alpha virt. eigenvalues -- 3.55777 3.56227 3.57034 3.57655 3.58208 Alpha virt. eigenvalues -- 3.59255 3.60958 3.61350 3.63118 3.64034 Alpha virt. eigenvalues -- 3.64981 3.65377 3.66288 3.67101 3.67571 Alpha virt. eigenvalues -- 3.68644 3.70477 3.72457 3.73013 3.75155 Alpha virt. eigenvalues -- 3.76856 3.77698 3.78774 3.79485 3.80122 Alpha virt. eigenvalues -- 3.82677 3.82884 3.83651 3.84559 3.87438 Alpha virt. eigenvalues -- 3.90016 3.90659 3.92179 3.94400 3.99083 Alpha virt. eigenvalues -- 4.00207 4.02249 4.05480 4.06824 4.08189 Alpha virt. eigenvalues -- 4.09618 4.11863 4.14052 4.15344 4.17109 Alpha virt. eigenvalues -- 4.17939 4.19584 4.22168 4.26247 4.27639 Alpha virt. eigenvalues -- 4.30332 4.31466 4.38400 4.47269 4.55892 Alpha virt. eigenvalues -- 4.56780 4.67481 4.67708 4.73600 4.81582 Alpha virt. eigenvalues -- 4.83377 4.86567 5.08502 5.18696 5.30038 Alpha virt. eigenvalues -- 5.32361 5.41624 6.05753 6.82107 6.88322 Alpha virt. eigenvalues -- 7.05734 7.25508 7.30320 23.62748 23.78599 Alpha virt. eigenvalues -- 23.92175 23.94541 23.99053 24.01726 24.05465 Alpha virt. eigenvalues -- 24.06776 24.11235 24.13357 24.17885 24.20210 Alpha virt. eigenvalues -- 24.22939 24.24754 24.31571 50.06287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.428347 0.566471 -0.143603 -0.368567 -0.119321 -0.055540 2 C 0.566471 5.014745 0.588600 -0.155890 -0.069843 -0.166484 3 C -0.143603 0.588600 5.241845 0.561553 -0.102518 -0.701728 4 C -0.368567 -0.155890 0.561553 5.648395 1.046988 -0.236913 5 C -0.119321 -0.069843 -0.102518 1.046988 5.911511 0.060853 6 C -0.055540 -0.166484 -0.701728 -0.236913 0.060853 6.470747 7 C 0.149005 -0.104727 -0.121467 -0.325316 -0.424968 0.516186 8 C 0.157204 -0.173848 0.557163 -0.244010 -0.437022 -0.095882 9 H -0.005594 -0.005365 -0.040354 0.014187 0.000055 0.005519 10 H 0.003589 0.005471 0.028801 -0.001734 0.005361 -0.049991 11 C -0.008153 -0.003408 -0.148558 0.068127 0.538932 -0.296549 12 O -0.000200 -0.000086 0.033005 -0.012061 -0.127301 -0.026787 13 C 0.000618 -0.000947 0.039418 0.040359 -0.015382 0.015051 14 H 0.000079 0.000319 0.002998 0.003439 0.004995 -0.002032 15 H -0.000018 -0.000071 -0.001402 -0.003642 -0.009618 -0.013627 16 H 0.000062 0.000162 0.002287 0.002820 0.003869 0.001128 17 H 0.000796 0.005022 0.041868 -0.003429 0.396910 -0.098539 18 H 0.002817 -0.005322 -0.041126 0.381943 -0.036884 0.012610 19 C 0.754443 -0.170135 -0.083810 -0.161201 -0.041590 0.006709 20 C -0.014104 -0.311778 -0.109081 -0.056870 -0.002485 -0.019331 21 C -0.217680 -0.149930 -0.103992 0.163731 0.071778 -0.021797 22 C -0.152201 0.547073 -0.121051 0.205063 0.138700 -0.160489 23 H 0.015980 -0.034940 0.001923 -0.009882 -0.010069 -0.002245 24 H -0.001257 0.034972 0.007254 -0.000364 -0.000230 0.000031 25 C -0.008213 -0.086229 -0.008934 -0.010882 -0.001103 0.000041 26 H 0.010455 0.001294 0.000356 0.000053 0.000003 -0.000000 27 H 0.000274 0.007731 0.000291 0.000120 0.000000 0.000003 28 H -0.002324 0.001208 0.000274 -0.000124 0.000002 -0.000001 29 H 0.001256 0.034723 0.007501 0.001664 0.000077 0.000058 30 H 0.390172 -0.036701 0.002390 0.004280 0.001048 -0.003060 7 8 9 10 11 12 1 C 0.149005 0.157204 -0.005594 0.003589 -0.008153 -0.000200 2 C -0.104727 -0.173848 -0.005365 0.005471 -0.003408 -0.000086 3 C -0.121467 0.557163 -0.040354 0.028801 -0.148558 0.033005 4 C -0.325316 -0.244010 0.014187 -0.001734 0.068127 -0.012061 5 C -0.424968 -0.437022 0.000055 0.005361 0.538932 -0.127301 6 C 0.516186 -0.095882 0.005519 -0.049991 -0.296549 -0.026787 7 C 5.589386 0.857332 -0.046155 0.396580 -0.248535 0.104802 8 C 0.857332 5.886790 0.407728 -0.022152 -0.114142 0.067474 9 H -0.046155 0.407728 0.599111 -0.005908 -0.001080 0.000186 10 H 0.396580 -0.022152 -0.005908 0.532885 -0.032046 0.008779 11 C -0.248535 -0.114142 -0.001080 -0.032046 5.969425 0.143278 12 O 0.104802 0.067474 0.000186 0.008779 0.143278 8.281186 13 C -0.108492 -0.006652 -0.000181 0.005005 -0.205322 -0.011288 14 H 0.006217 0.001185 -0.000000 -0.000001 -0.042323 0.002591 15 H 0.001264 0.000092 -0.000001 -0.000019 -0.035899 0.003874 16 H 0.005735 0.001248 -0.000000 -0.000000 -0.042982 0.002615 17 H 0.014060 -0.002316 0.000130 -0.000423 -0.010521 0.000219 18 H 0.001078 0.008941 -0.000572 0.000104 -0.003830 0.000012 19 C 0.095543 0.187084 -0.007969 0.000055 0.002108 -0.000089 20 C -0.003347 -0.075099 -0.002349 0.000124 -0.002046 -0.000001 21 C -0.045982 -0.154182 0.000923 -0.000083 0.001642 -0.000027 22 C -0.147523 -0.459596 0.001145 0.000776 -0.020088 0.000347 23 H 0.001569 0.004179 0.000078 -0.000000 0.000059 0.000000 24 H 0.000067 0.001537 -0.000000 0.000000 -0.000002 0.000000 25 C 0.001176 -0.003641 -0.000186 0.000001 -0.000015 -0.000000 26 H -0.000001 -0.000124 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000002 0.000131 0.000000 0.000000 -0.000000 -0.000000 28 H 0.000002 0.000033 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000346 -0.000100 0.000063 0.000000 0.000003 0.000000 30 H -0.011882 -0.010225 0.003735 0.000031 -0.000266 0.000002 13 14 15 16 17 18 1 C 0.000618 0.000079 -0.000018 0.000062 0.000796 0.002817 2 C -0.000947 0.000319 -0.000071 0.000162 0.005022 -0.005322 3 C 0.039418 0.002998 -0.001402 0.002287 0.041868 -0.041126 4 C 0.040359 0.003439 -0.003642 0.002820 -0.003429 0.381943 5 C -0.015382 0.004995 -0.009618 0.003869 0.396910 -0.036884 6 C 0.015051 -0.002032 -0.013627 0.001128 -0.098539 0.012610 7 C -0.108492 0.006217 0.001264 0.005735 0.014060 0.001078 8 C -0.006652 0.001185 0.000092 0.001248 -0.002316 0.008941 9 H -0.000181 -0.000000 -0.000001 -0.000000 0.000130 -0.000572 10 H 0.005005 -0.000001 -0.000019 -0.000000 -0.000423 0.000104 11 C -0.205322 -0.042323 -0.035899 -0.042982 -0.010521 -0.003830 12 O -0.011288 0.002591 0.003874 0.002615 0.000219 0.000012 13 C 5.549371 0.390171 0.442393 0.390732 -0.016621 0.001785 14 H 0.390171 0.550044 -0.021589 -0.034536 -0.000840 -0.000007 15 H 0.442393 -0.021589 0.509770 -0.021606 0.000088 -0.000001 16 H 0.390732 -0.034536 -0.021606 0.550144 -0.000824 -0.000008 17 H -0.016621 -0.000840 0.000088 -0.000824 0.587895 -0.007027 18 H 0.001785 -0.000007 -0.000001 -0.000008 -0.007027 0.603631 19 C -0.000248 0.000003 -0.000000 0.000003 -0.000039 -0.000028 20 C 0.000011 0.000001 -0.000000 -0.000002 0.000031 -0.000854 21 C -0.000452 -0.000003 0.000001 -0.000010 0.000064 -0.007753 22 C 0.001538 -0.000078 -0.000004 -0.000141 0.001553 0.007349 23 H -0.000008 -0.000000 -0.000000 -0.000000 0.000061 0.003327 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000066 25 C -0.000015 0.000000 -0.000000 -0.000000 -0.000002 -0.000127 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000075 19 20 21 22 23 24 1 C 0.754443 -0.014104 -0.217680 -0.152201 0.015980 -0.001257 2 C -0.170135 -0.311778 -0.149930 0.547073 -0.034940 0.034972 3 C -0.083810 -0.109081 -0.103992 -0.121051 0.001923 0.007254 4 C -0.161201 -0.056870 0.163731 0.205063 -0.009882 -0.000364 5 C -0.041590 -0.002485 0.071778 0.138700 -0.010069 -0.000230 6 C 0.006709 -0.019331 -0.021797 -0.160489 -0.002245 0.000031 7 C 0.095543 -0.003347 -0.045982 -0.147523 0.001569 0.000067 8 C 0.187084 -0.075099 -0.154182 -0.459596 0.004179 0.001537 9 H -0.007969 -0.002349 0.000923 0.001145 0.000078 -0.000000 10 H 0.000055 0.000124 -0.000083 0.000776 -0.000000 0.000000 11 C 0.002108 -0.002046 0.001642 -0.020088 0.000059 -0.000002 12 O -0.000089 -0.000001 -0.000027 0.000347 0.000000 0.000000 13 C -0.000248 0.000011 -0.000452 0.001538 -0.000008 0.000000 14 H 0.000003 0.000001 -0.000003 -0.000078 -0.000000 -0.000000 15 H -0.000000 -0.000000 0.000001 -0.000004 -0.000000 -0.000000 16 H 0.000003 -0.000002 -0.000010 -0.000141 -0.000000 -0.000000 17 H -0.000039 0.000031 0.000064 0.001553 0.000061 0.000000 18 H -0.000028 -0.000854 -0.007753 0.007349 0.003327 0.000066 19 C 5.509767 0.481558 -0.232061 -0.283035 0.003983 0.010702 20 C 0.481558 5.170973 0.538492 0.002381 0.010791 -0.086485 21 C -0.232061 0.538492 5.465040 0.781372 -0.051240 0.380673 22 C -0.283035 0.002381 0.781372 5.664004 0.384870 0.000725 23 H 0.003983 0.010791 -0.051240 0.384870 0.607029 -0.007292 24 H 0.010702 -0.086485 0.380673 0.000725 -0.007292 0.591440 25 C -0.032007 0.107915 -0.067074 0.001563 0.001708 -0.015148 26 H 0.023165 -0.098863 -0.008770 -0.002162 0.000025 -0.000143 27 H -0.011102 0.033444 -0.016179 -0.000667 0.000008 0.000777 28 H -0.010217 -0.097110 0.024050 0.010677 -0.000064 0.003822 29 H 0.380482 -0.087592 0.012579 -0.002377 0.000118 -0.000469 30 H -0.054042 0.012745 0.002832 0.018721 -0.000616 0.000116 25 26 27 28 29 30 1 C -0.008213 0.010455 0.000274 -0.002324 0.001256 0.390172 2 C -0.086229 0.001294 0.007731 0.001208 0.034723 -0.036701 3 C -0.008934 0.000356 0.000291 0.000274 0.007501 0.002390 4 C -0.010882 0.000053 0.000120 -0.000124 0.001664 0.004280 5 C -0.001103 0.000003 0.000000 0.000002 0.000077 0.001048 6 C 0.000041 -0.000000 0.000003 -0.000001 0.000058 -0.003060 7 C 0.001176 -0.000001 0.000002 0.000002 -0.000346 -0.011882 8 C -0.003641 -0.000124 0.000131 0.000033 -0.000100 -0.010225 9 H -0.000186 0.000000 0.000000 -0.000000 0.000063 0.003735 10 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000031 11 C -0.000015 -0.000000 -0.000000 -0.000000 0.000003 -0.000266 12 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 13 C -0.000015 0.000000 0.000000 0.000000 0.000000 -0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000127 -0.000000 0.000000 0.000000 -0.000000 0.000075 19 C -0.032007 0.023165 -0.011102 -0.010217 0.380482 -0.054042 20 C 0.107915 -0.098863 0.033444 -0.097110 -0.087592 0.012745 21 C -0.067074 -0.008770 -0.016179 0.024050 0.012579 0.002832 22 C 0.001563 -0.002162 -0.000667 0.010677 -0.002377 0.018721 23 H 0.001708 0.000025 0.000008 -0.000064 0.000118 -0.000616 24 H -0.015148 -0.000143 0.000777 0.003822 -0.000469 0.000116 25 C 5.332585 0.441276 0.340209 0.439934 -0.015201 0.001765 26 H 0.441276 0.563022 -0.031903 -0.025766 0.003872 -0.000065 27 H 0.340209 -0.031903 0.565632 -0.032314 0.000751 0.000008 28 H 0.439934 -0.025766 -0.032314 0.564010 -0.000138 0.000025 29 H -0.015201 0.003872 0.000751 -0.000138 0.590463 -0.007186 30 H 0.001765 -0.000065 0.000008 0.000025 -0.007186 0.603068 Mulliken charges: 1 1 C -0.384791 2 C 0.667914 3 C 0.610101 4 C -0.551840 5 C -0.782748 6 C 0.862060 7 C -0.151264 8 C -0.339128 9 H 0.082856 10 H 0.124794 11 C 0.492191 12 O -0.470531 13 C -0.510842 14 H 0.139366 15 H 0.150014 16 H 0.139302 17 H 0.091883 18 H 0.079799 19 C -0.368031 20 C 0.608932 21 C -0.365963 22 C -0.418443 23 H 0.080646 24 H 0.079207 25 C -0.419395 26 H 0.124275 27 H 0.142783 28 H 0.124022 29 H 0.079800 30 H 0.083031 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.301759 2 C 0.667914 3 C 0.610101 4 C -0.472041 5 C -0.690865 6 C 0.862060 7 C -0.026471 8 C -0.256272 11 C 0.492191 12 O -0.470531 13 C -0.082160 19 C -0.288231 20 C 0.608932 21 C -0.286756 22 C -0.337797 25 C -0.028316 Electronic spatial extent (au): = 5620.1677 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3932 Y= 2.4228 Z= 0.0331 Tot= 4.1695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.7170 YY= -88.0666 ZZ= -99.4842 XY= 13.3101 XZ= -0.1895 YZ= 0.0093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9610 YY= 6.6893 ZZ= -4.7283 XY= 13.3101 XZ= -0.1895 YZ= 0.0093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.8985 YYY= -0.3349 ZZZ= 0.8147 XYY= -12.1934 XXY= 67.4722 XXZ= 0.8594 XZZ= 13.3613 YZZ= -0.4788 YYZ= -0.6668 XYZ= 0.0658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6927.1005 YYYY= -701.3671 ZZZZ= -127.9993 XXXY= 335.1506 XXXZ= -4.1092 YYYX= 2.6698 YYYZ= -0.1225 ZZZX= -4.5307 ZZZY= 0.0491 XXYY= -1277.6627 XXZZ= -1187.0087 YYZZ= -156.2964 XXYZ= 0.3156 YYXZ= 3.9324 ZZXY= -2.1191 N-N= 9.523085047804D+02 E-N=-3.427569661484D+03 KE= 6.526377915739D+02 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 -0.000024368 -0.000019018 -0.000021269 2 6 0.000020712 0.000033442 -0.000004606 3 6 -0.000019576 0.000048471 -0.000000729 4 6 0.000017889 -0.000019421 0.000013539 5 6 -0.000012399 -0.000001363 -0.000001964 6 6 0.000002055 -0.000004408 -0.000004142 7 6 -0.000003110 0.000002576 0.000007074 8 6 -0.000009091 -0.000016583 -0.000006926 9 1 -0.000000568 0.000002785 -0.000001410 10 1 -0.000000791 -0.000000306 -0.000000850 11 6 0.000006594 0.000001426 -0.000010309 12 8 0.000000997 0.000000713 0.000000753 13 6 -0.000000750 0.000000278 0.000008351 14 1 -0.000004430 -0.000000766 -0.000004476 15 1 0.000000963 0.000000206 0.000000581 16 1 -0.000001152 -0.000000006 -0.000000685 17 1 0.000004588 0.000003835 0.000003272 18 1 -0.000008198 -0.000011193 -0.000000670 19 6 0.000013941 0.000005693 0.000000197 20 6 0.000000734 -0.000009284 0.000000733 21 6 -0.000001613 0.000009490 -0.000007986 22 6 0.000012417 -0.000013118 0.000016604 23 1 -0.000002124 0.000001421 0.000000881 24 1 -0.000001837 -0.000003561 0.000000877 25 6 0.000001172 -0.000003533 0.000007132 26 1 -0.000000948 0.000002508 -0.000000550 27 1 -0.000001479 0.000001307 0.000000244 28 1 -0.000003138 0.000002328 -0.000000598 29 1 0.000000609 -0.000000025 0.000000499 30 1 0.000012901 -0.000013896 0.000006433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048471 RMS 0.000010204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030253 RMS 0.000006397 Search for a saddle point. Step number 1 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00548 0.00666 0.00683 0.00843 0.00925 Eigenvalues --- 0.01531 0.01652 0.01710 0.01747 0.02055 Eigenvalues --- 0.02080 0.02134 0.02138 0.02142 0.02153 Eigenvalues --- 0.02176 0.02179 0.02189 0.02191 0.02212 Eigenvalues --- 0.02213 0.02214 0.02236 0.07084 0.07185 Eigenvalues --- 0.07187 0.07352 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22945 0.22947 Eigenvalues --- 0.23999 0.24000 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30709 0.31731 Eigenvalues --- 0.32993 0.33671 0.34264 0.34454 0.34455 Eigenvalues --- 0.34631 0.34637 0.35068 0.35419 0.35423 Eigenvalues --- 0.35682 0.35695 0.35853 0.35868 0.35892 Eigenvalues --- 0.35900 0.41701 0.42072 0.42190 0.42199 Eigenvalues --- 0.45388 0.45539 0.45696 0.45907 0.46850 Eigenvalues --- 0.46868 0.47786 0.48342 0.96737 Eigenvectors required to have negative eigenvalues: D48 D50 D49 D45 D47 1 0.40825 0.40825 0.40825 0.40825 0.40825 D46 D40 D38 D9 D11 1 0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.480436252D-03 Lambda=-2.19772147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141947 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65037 0.00001 0.00000 0.00002 0.00002 2.65039 R2 2.62188 -0.00001 0.00000 -0.00002 -0.00002 2.62186 R3 2.04289 0.00001 0.00000 0.00002 0.00002 2.04291 R4 2.81189 -0.00002 0.00000 -0.00007 -0.00007 2.81183 R5 2.65066 -0.00000 0.00000 -0.00001 -0.00001 2.65065 R6 2.65154 0.00001 0.00000 0.00002 0.00002 2.65156 R7 2.65773 -0.00001 0.00000 -0.00002 -0.00002 2.65771 R8 2.62025 -0.00001 0.00000 -0.00001 -0.00001 2.62024 R9 2.04239 0.00001 0.00000 0.00002 0.00002 2.04241 R10 2.63964 0.00000 0.00000 0.00001 0.00001 2.63965 R11 2.04581 0.00000 0.00000 0.00001 0.00001 2.04582 R12 2.64220 -0.00000 0.00000 -0.00001 -0.00001 2.64220 R13 2.82363 -0.00000 0.00000 -0.00000 -0.00000 2.82363 R14 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04252 R17 2.29974 0.00000 0.00000 0.00000 0.00000 2.29974 R18 2.86572 0.00000 0.00000 0.00001 0.00001 2.86573 R19 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R22 2.63604 0.00001 0.00000 0.00002 0.00002 2.63605 R23 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R26 2.62147 0.00000 0.00000 0.00001 0.00001 2.62148 R27 2.04999 0.00000 0.00000 0.00001 0.00001 2.05000 R28 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R29 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R30 2.06887 -0.00000 0.00000 -0.00000 -0.00000 2.06887 R31 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 A1 2.12455 0.00000 0.00000 0.00000 0.00000 2.12455 A2 2.10233 -0.00001 0.00000 -0.00008 -0.00008 2.10225 A3 2.05630 0.00001 0.00000 0.00008 0.00008 2.05638 A4 2.12517 0.00000 0.00000 0.00002 0.00002 2.12518 A5 2.03183 0.00001 0.00000 0.00003 0.00003 2.03187 A6 2.12618 -0.00001 0.00000 -0.00005 -0.00005 2.12613 A7 2.12360 0.00001 0.00000 0.00005 0.00005 2.12365 A8 2.12365 -0.00002 0.00000 -0.00007 -0.00007 2.12358 A9 2.03594 0.00000 0.00000 0.00002 0.00002 2.03596 A10 2.12429 -0.00000 0.00000 -0.00001 -0.00001 2.12428 A11 2.10117 -0.00000 0.00000 -0.00003 -0.00003 2.10114 A12 2.05773 0.00001 0.00000 0.00004 0.00004 2.05777 A13 2.11167 -0.00000 0.00000 -0.00001 -0.00001 2.11166 A14 2.07004 0.00001 0.00000 0.00003 0.00003 2.07008 A15 2.10148 -0.00000 0.00000 -0.00003 -0.00003 2.10145 A16 2.05714 0.00000 0.00000 0.00001 0.00001 2.05715 A17 2.14848 -0.00001 0.00000 -0.00003 -0.00003 2.14844 A18 2.07757 0.00001 0.00000 0.00002 0.00002 2.07759 A19 2.11216 0.00000 0.00000 0.00000 0.00000 2.11216 A20 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 A21 2.10472 -0.00000 0.00000 -0.00001 -0.00001 2.10471 A22 2.12518 -0.00000 0.00000 -0.00002 -0.00002 2.12516 A23 2.09946 0.00000 0.00000 0.00000 0.00000 2.09947 A24 2.05854 0.00000 0.00000 0.00001 0.00001 2.05855 A25 2.10676 0.00001 0.00000 0.00004 0.00004 2.10680 A26 2.07580 -0.00002 0.00000 -0.00007 -0.00007 2.07573 A27 2.10062 0.00001 0.00000 0.00003 0.00003 2.10065 A28 1.93645 -0.00001 0.00000 -0.00006 -0.00006 1.93640 A29 1.89728 0.00000 0.00000 0.00003 0.00003 1.89730 A30 1.93648 -0.00000 0.00000 -0.00001 -0.00001 1.93647 A31 1.90927 0.00000 0.00000 0.00003 0.00003 1.90930 A32 1.87478 0.00000 0.00000 -0.00001 -0.00001 1.87477 A33 1.90935 0.00000 0.00000 0.00002 0.00002 1.90937 A34 2.11990 -0.00001 0.00000 -0.00003 -0.00003 2.11988 A35 2.07743 0.00000 0.00000 0.00001 0.00001 2.07744 A36 2.08585 0.00000 0.00000 0.00002 0.00002 2.08586 A37 2.04561 0.00000 0.00000 0.00002 0.00002 2.04563 A38 2.11880 0.00001 0.00000 0.00003 0.00003 2.11883 A39 2.11861 -0.00001 0.00000 -0.00004 -0.00004 2.11857 A40 2.11965 0.00000 0.00000 0.00002 0.00002 2.11966 A41 2.08579 -0.00000 0.00000 -0.00001 -0.00001 2.08578 A42 2.07774 -0.00000 0.00000 -0.00001 -0.00001 2.07773 A43 2.12481 -0.00001 0.00000 -0.00004 -0.00004 2.12477 A44 2.10226 0.00001 0.00000 0.00003 0.00003 2.10229 A45 2.05611 0.00000 0.00000 0.00001 0.00001 2.05611 A46 1.94459 -0.00000 0.00000 -0.00001 -0.00001 1.94458 A47 1.93673 0.00000 0.00000 0.00002 0.00002 1.93675 A48 1.94465 0.00000 0.00000 0.00001 0.00001 1.94466 A49 1.87353 0.00000 0.00000 0.00001 0.00001 1.87354 A50 1.88772 -0.00000 0.00000 -0.00003 -0.00003 1.88770 A51 1.87343 -0.00000 0.00000 -0.00000 -0.00000 1.87343 D1 -3.14005 -0.00000 0.00000 -0.00025 -0.00025 -3.14030 D2 -0.00253 0.00001 0.00000 0.00045 0.00045 -0.00208 D3 -0.00228 0.00000 0.00000 -0.00009 -0.00009 -0.00237 D4 3.13525 0.00001 0.00000 0.00061 0.00061 3.13586 D5 -0.00156 -0.00000 0.00000 -0.00021 -0.00021 -0.00177 D6 3.13754 -0.00000 0.00000 -0.00009 -0.00009 3.13745 D7 -3.13944 -0.00001 0.00000 -0.00036 -0.00036 -3.13980 D8 -0.00033 -0.00001 0.00000 -0.00025 -0.00025 -0.00057 D9 -3.14159 0.00003 0.00000 0.00260 0.00260 -3.13899 D10 -0.00037 0.00002 0.00000 0.00172 0.00172 0.00135 D11 0.00429 0.00002 0.00000 0.00187 0.00187 0.00615 D12 -3.13768 0.00000 0.00000 0.00099 0.00099 -3.13669 D13 0.00249 -0.00001 0.00000 -0.00045 -0.00045 0.00203 D14 -3.13505 -0.00001 0.00000 -0.00030 -0.00030 -3.13535 D15 3.14001 0.00000 0.00000 0.00024 0.00024 3.14026 D16 0.00247 0.00001 0.00000 0.00040 0.00040 0.00287 D17 3.14116 -0.00001 0.00000 -0.00043 -0.00043 3.14072 D18 -0.00017 -0.00000 0.00000 -0.00026 -0.00026 -0.00043 D19 -0.00008 0.00001 0.00000 0.00040 0.00040 0.00032 D20 -3.14141 0.00001 0.00000 0.00058 0.00058 -3.14083 D21 -3.14112 0.00001 0.00000 0.00039 0.00039 -3.14072 D22 0.00038 0.00001 0.00000 0.00057 0.00057 0.00095 D23 0.00012 -0.00001 0.00000 -0.00044 -0.00044 -0.00032 D24 -3.14156 -0.00000 0.00000 -0.00027 -0.00027 3.14136 D25 0.00004 -0.00000 0.00000 -0.00015 -0.00015 -0.00010 D26 -3.14143 -0.00000 0.00000 -0.00012 -0.00012 -3.14154 D27 3.14138 -0.00001 0.00000 -0.00032 -0.00032 3.14106 D28 -0.00009 -0.00001 0.00000 -0.00029 -0.00029 -0.00038 D29 -0.00004 -0.00000 0.00000 -0.00008 -0.00008 -0.00012 D30 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D31 3.14143 -0.00000 0.00000 -0.00011 -0.00011 3.14131 D32 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D33 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D34 -3.14159 0.00000 0.00000 0.00013 0.00013 -3.14147 D35 -3.14156 -0.00000 0.00000 -0.00007 -0.00007 3.14156 D36 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D37 3.14104 0.00000 0.00000 0.00004 0.00004 3.14109 D38 -0.00059 0.00000 0.00000 0.00030 0.00030 -0.00029 D39 -0.00050 0.00000 0.00000 0.00015 0.00015 -0.00035 D40 3.14105 0.00000 0.00000 0.00041 0.00041 3.14146 D41 -0.00012 0.00000 0.00000 0.00023 0.00023 0.00011 D42 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D43 3.14155 0.00000 0.00000 0.00015 0.00015 -3.14149 D44 0.00004 -0.00000 0.00000 -0.00003 -0.00003 0.00002 D45 1.04199 -0.00000 0.00000 0.00158 0.00158 1.04358 D46 -3.14099 -0.00000 0.00000 0.00160 0.00160 -3.13939 D47 -1.04067 0.00000 0.00000 0.00164 0.00164 -1.03903 D48 -2.09964 -0.00000 0.00000 0.00184 0.00184 -2.09780 D49 0.00056 -0.00000 0.00000 0.00186 0.00186 0.00242 D50 2.10088 0.00000 0.00000 0.00189 0.00189 2.10278 D51 0.00560 -0.00000 0.00000 -0.00005 -0.00005 0.00554 D52 -3.11688 -0.00000 0.00000 -0.00005 -0.00005 -3.11692 D53 -3.13350 -0.00000 0.00000 -0.00017 -0.00017 -3.13367 D54 0.02721 -0.00000 0.00000 -0.00016 -0.00016 0.02705 D55 -0.00563 0.00000 0.00000 0.00005 0.00005 -0.00558 D56 3.13331 0.00000 0.00000 0.00017 0.00017 3.13348 D57 3.11684 0.00000 0.00000 0.00004 0.00004 3.11688 D58 -0.02740 0.00000 0.00000 0.00017 0.00017 -0.02724 D59 -0.52011 -0.00000 0.00000 -0.00002 -0.00002 -0.52013 D60 1.56651 0.00000 0.00000 -0.00000 -0.00000 1.56651 D61 -2.63013 0.00000 0.00000 0.00001 0.00001 -2.63012 D62 2.64140 -0.00000 0.00000 -0.00001 -0.00001 2.64139 D63 -1.55516 -0.00000 0.00000 0.00001 0.00001 -1.55515 D64 0.53138 0.00000 0.00000 0.00002 0.00002 0.53140 D65 0.00164 0.00000 0.00000 0.00021 0.00021 0.00186 D66 3.13929 0.00000 0.00000 0.00006 0.00006 3.13935 D67 -3.13731 0.00000 0.00000 0.00009 0.00009 -3.13722 D68 0.00033 -0.00000 0.00000 -0.00006 -0.00006 0.00027 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005795 0.001800 NO RMS Displacement 0.001419 0.001200 NO Predicted change in Energy=-5.318115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000053 -0.000875 -0.000002 2 6 0 0.000032 0.001047 1.402524 3 6 0 1.265113 0.001271 2.185836 4 6 0 1.262939 0.000086 3.588980 5 6 0 2.441364 -0.000733 4.319659 6 6 0 3.683625 -0.000532 3.680948 7 6 0 3.699634 0.000374 2.282850 8 6 0 2.523057 0.001186 1.556917 9 1 0 2.593326 0.001842 0.478351 10 1 0 4.657758 0.000416 1.779081 11 6 0 4.981619 -0.001430 4.421110 12 8 0 6.039815 -0.001745 3.820076 13 6 0 4.961429 -0.002236 5.937456 14 1 0 4.442292 -0.884497 6.320914 15 1 0 5.987020 -0.000554 6.300041 16 1 0 4.438987 0.877642 6.321880 17 1 0 2.381041 -0.001684 5.400578 18 1 0 0.329762 -0.000625 4.134232 19 6 0 -1.180019 0.000443 -0.729645 20 6 0 -2.424998 0.001641 -0.100452 21 6 0 -2.434602 0.008335 1.294663 22 6 0 -1.256156 0.006976 2.026554 23 1 0 -1.332234 0.014580 3.105025 24 1 0 -3.382347 0.017139 1.822411 25 6 0 -3.705154 -0.028644 -0.893575 26 1 0 -3.584431 0.456508 -1.863874 27 1 0 -4.025490 -1.058577 -1.081218 28 1 0 -4.515849 0.472344 -0.361286 29 1 0 -1.128917 0.002784 -1.813217 30 1 0 0.932013 -0.000046 -0.547858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402527 0.000000 3 C 2.525523 1.487954 0.000000 4 C 3.804690 2.524979 1.403146 0.000000 5 C 4.961800 3.803916 2.436549 1.386571 0.000000 6 C 5.207503 4.331290 2.843336 2.422433 1.396841 7 C 4.347218 3.802897 2.436453 2.764681 2.394126 8 C 2.964717 2.527744 1.406400 2.391062 2.763950 9 H 2.637023 2.753047 2.163251 3.383186 3.844314 10 H 4.985915 4.672923 3.416942 3.847146 3.371490 11 C 6.660497 5.824780 4.336919 3.810646 2.542280 12 O 7.146448 6.505655 5.046635 4.782464 3.632966 13 C 7.737483 6.721687 5.266632 4.381116 2.994662 14 H 7.776133 6.686435 5.289416 4.284185 2.964755 15 H 8.691047 7.734966 6.262834 5.446724 4.061231 16 H 7.774452 6.683771 5.286621 4.280903 2.961576 17 H 5.902149 4.653348 3.402921 2.128860 1.082602 18 H 4.147360 2.751536 2.161280 1.080795 2.119727 19 C 1.387427 2.436938 3.805089 4.961710 6.213685 20 C 2.427132 2.853017 4.340971 5.216587 6.574105 21 C 2.757497 2.437033 3.805539 4.351524 5.738094 22 C 2.384335 1.402661 2.526302 2.964298 4.350867 23 H 3.378819 2.161857 2.755231 2.639951 3.964291 24 H 3.842154 3.408380 4.661675 4.969883 6.336574 25 C 3.811536 4.359055 5.846984 6.691492 8.059669 26 H 4.065925 4.870850 6.334467 7.310193 8.646117 27 H 4.300321 4.847330 6.307726 7.134353 8.491684 28 H 4.554980 4.870968 6.334766 7.015840 8.398682 29 H 2.135963 3.408156 4.660881 5.908021 7.096414 30 H 1.081062 2.161615 2.753914 4.150053 5.096162 6 7 8 9 10 6 C 0.000000 7 C 1.398190 0.000000 8 C 2.420418 1.382502 0.000000 9 H 3.383103 2.116633 1.080853 0.000000 10 H 2.136828 1.082490 2.146231 2.440038 0.000000 11 C 1.494198 2.493119 3.774669 4.609697 2.661805 12 O 2.360295 2.799914 4.182043 4.800566 2.464903 13 C 2.593186 3.866300 5.013460 5.950610 4.169448 14 H 2.885549 4.200060 5.211867 6.191916 4.632250 15 H 3.487876 4.622765 5.873352 6.738638 4.712325 16 H 2.883797 4.198810 5.209974 6.190341 4.631890 17 H 2.157280 3.385104 3.846285 4.926805 4.277697 18 H 3.384356 3.844952 3.384242 4.299906 4.927300 19 C 6.565696 5.734644 4.352142 3.961993 6.354003 20 C 7.184306 6.572004 5.218249 5.051592 7.327897 21 C 6.567125 6.213326 4.964596 5.093767 7.108888 22 C 5.209464 4.962418 3.808287 4.149153 5.919094 23 H 5.048837 5.098615 4.154526 4.723304 6.135009 24 H 7.306328 7.096953 5.911391 6.124981 8.040240 25 C 8.690288 8.057382 6.693013 6.446236 8.779649 26 H 9.153063 8.394104 7.015022 6.622493 9.022905 27 H 9.122945 8.492106 7.139070 6.882257 9.203346 28 H 9.153941 8.643401 7.310793 7.174031 9.431806 29 H 7.303864 6.331878 4.969379 4.371084 6.811037 30 H 5.045213 3.958868 2.638467 1.952708 4.392702 11 12 13 14 15 11 C 0.000000 12 O 1.216972 0.000000 13 C 1.516480 2.376176 0.000000 14 H 2.163316 3.096050 1.093128 0.000000 15 H 2.131012 2.480526 1.087800 1.779881 0.000000 16 H 2.163364 3.097579 1.093121 1.762142 1.779919 17 H 2.778914 3.985551 2.635648 2.423867 3.716466 18 H 4.660694 5.718689 4.970308 4.740855 6.057665 19 C 8.030944 8.533814 9.064636 9.061119 10.039071 20 C 8.677701 9.328645 9.540212 9.443455 10.570163 21 C 8.048297 8.842712 8.732520 8.564579 9.796816 22 C 6.681602 7.513188 7.345312 7.190866 8.409896 23 H 6.449579 7.406664 6.901677 6.670489 7.986228 24 H 8.758396 9.631623 9.303363 9.070526 10.384340 25 C 10.183645 10.825140 11.035096 10.916144 12.070093 26 H 10.634281 11.186751 11.580281 11.541981 12.588530 27 H 10.607600 11.244997 11.451740 11.248342 12.484100 28 H 10.644138 11.363565 11.389389 11.257935 12.446171 29 H 8.729576 9.117277 9.857245 9.898976 10.791735 30 H 6.410145 6.720752 7.635149 7.764300 8.511570 16 17 18 19 20 16 H 0.000000 17 H 2.420156 0.000000 18 H 4.737393 2.410681 0.000000 19 C 9.059068 7.089485 5.092812 0.000000 20 C 9.440763 7.304749 5.051856 1.394940 0.000000 21 C 8.560071 6.328432 3.962945 2.381568 1.395164 22 C 7.186274 4.961181 2.637707 2.757259 2.427009 23 H 6.663334 4.365574 1.954924 3.837716 3.386648 24 H 9.064157 6.783825 4.373166 3.370982 2.148060 25 C 10.918387 8.755505 6.446718 2.530618 1.506241 26 H 11.469924 9.411114 7.176848 2.697344 2.158899 27 H 11.410617 9.174658 6.876656 3.056441 2.155815 28 H 11.181147 8.999493 6.626713 3.389121 2.158994 29 H 9.896805 8.022386 6.123717 1.084779 2.147881 30 H 7.762893 6.122384 4.720665 2.119841 3.386693 21 22 23 24 25 21 C 0.000000 22 C 1.387227 0.000000 23 H 2.119591 1.081178 0.000000 24 H 1.084812 2.135993 2.418278 0.000000 25 C 2.530624 3.811301 4.649884 2.735485 0.000000 26 H 3.391065 4.556136 5.473358 3.717873 1.091525 27 H 3.051891 4.296843 5.092144 3.162572 1.094800 28 H 2.699826 4.067425 4.728664 2.502113 1.091580 29 H 3.371019 3.841882 4.922458 4.277376 2.735640 30 H 3.837844 3.378718 4.297742 4.922618 4.650124 26 27 28 29 30 26 H 0.000000 27 H 1.761410 0.000000 28 H 1.767926 1.761384 0.000000 29 H 2.497595 3.170559 3.714822 0.000000 30 H 4.726373 5.097234 5.471486 2.418382 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229663 -1.187052 -0.003846 2 6 0 -1.475303 -0.004671 -0.003996 3 6 0 0.012515 -0.024767 -0.003028 4 6 0 0.765389 1.159290 -0.000071 5 6 0 2.151843 1.141432 0.001859 6 6 0 2.855561 -0.065194 0.001051 7 6 0 2.117064 -1.252439 -0.001618 8 6 0 0.734721 -1.231573 -0.003536 9 1 0 0.213831 -2.178629 -0.005542 10 1 0 2.653827 -2.192476 -0.002142 11 6 0 4.347916 -0.139370 0.003093 12 8 0 4.916727 -1.215231 0.002818 13 6 0 5.146491 1.149809 0.005810 14 1 0 4.914375 1.751440 0.888472 15 1 0 6.206117 0.903845 0.004751 16 1 0 4.913545 1.755756 -0.873665 17 1 0 2.682383 2.085121 0.004166 18 1 0 0.271969 2.120879 0.001178 19 6 0 -3.616948 -1.167434 -0.006275 20 6 0 -4.328075 0.032631 -0.006878 21 6 0 -3.585776 1.213923 -0.011812 22 6 0 -2.198653 1.197075 -0.009339 23 1 0 -1.682706 2.147183 -0.015593 24 1 0 -4.100885 2.168602 -0.020102 25 6 0 -5.833904 0.052535 0.022200 26 1 0 -6.253629 -0.829912 -0.464158 27 1 0 -6.205722 0.065638 1.051843 28 1 0 -6.230632 0.937808 -0.478246 29 1 0 -4.156687 -2.108399 -0.009976 30 1 0 -1.738670 -2.150182 -0.005217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433873 0.2019174 0.1856716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3130212032 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199117/Gau-1598185.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 -0.000002 -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. SCF Done: E(RB3LYP) = -655.456381253 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0043 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 -0.000008966 -0.000000321 -0.000008807 2 6 0.000004402 -0.000015352 0.000000367 3 6 -0.000004563 -0.000025577 -0.000001334 4 6 0.000005955 -0.000002658 0.000006183 5 6 -0.000008347 0.000003191 -0.000000632 6 6 0.000003375 0.000002829 -0.000004269 7 6 0.000001584 -0.000003837 0.000004203 8 6 0.000000693 0.000019938 -0.000000649 9 1 0.000001473 0.000013099 0.000002357 10 1 0.000000762 -0.000000382 -0.000000299 11 6 0.000004761 -0.000029977 -0.000004311 12 8 -0.000004183 0.000010474 0.000001355 13 6 0.000001458 0.000038682 0.000004344 14 1 -0.000004196 -0.000005102 -0.000008817 15 1 -0.000000492 -0.000009356 0.000000093 16 1 0.000005178 -0.000005178 0.000007237 17 1 0.000000524 -0.000001216 -0.000001747 18 1 -0.000000744 -0.000007783 -0.000001564 19 6 0.000004869 0.000000124 0.000001692 20 6 -0.000000121 -0.000000773 0.000003127 21 6 -0.000002357 -0.000002262 -0.000003808 22 6 0.000002620 0.000019020 0.000003126 23 1 -0.000000347 0.000012855 -0.000001055 24 1 -0.000000691 -0.000001086 -0.000000546 25 6 0.000000070 -0.000000087 0.000001420 26 1 -0.000000819 0.000000492 -0.000000375 27 1 -0.000000729 0.000000340 -0.000000106 28 1 0.000000416 0.000000532 -0.000000052 29 1 -0.000000786 -0.000001615 0.000000247 30 1 -0.000000799 -0.000009014 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038682 RMS 0.000007872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037816 RMS 0.000006416 Search for a saddle point. Step number 2 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00480 0.00668 0.00683 0.00816 0.00884 Eigenvalues --- 0.01535 0.01680 0.01737 0.01920 0.02061 Eigenvalues --- 0.02093 0.02135 0.02142 0.02149 0.02158 Eigenvalues --- 0.02177 0.02186 0.02189 0.02211 0.02212 Eigenvalues --- 0.02213 0.02224 0.02268 0.07084 0.07185 Eigenvalues --- 0.07187 0.07360 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.22000 0.22000 0.22946 0.22947 Eigenvalues --- 0.23999 0.24002 0.24994 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25008 0.30709 0.31731 Eigenvalues --- 0.32994 0.33672 0.34264 0.34454 0.34455 Eigenvalues --- 0.34631 0.34637 0.35068 0.35419 0.35423 Eigenvalues --- 0.35682 0.35695 0.35853 0.35868 0.35892 Eigenvalues --- 0.35900 0.41701 0.42073 0.42190 0.42199 Eigenvalues --- 0.45389 0.45539 0.45696 0.45907 0.46849 Eigenvalues --- 0.46867 0.47786 0.48342 0.96738 Eigenvectors required to have negative eigenvalues: D12 D10 D11 D9 D47 1 0.43369 0.42332 0.41442 0.40405 0.23722 D45 D46 D50 D48 D49 1 0.23651 0.21842 0.20425 0.20354 0.18545 RFO step: Lambda0=5.710325576D-07 Lambda=-2.03048405D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246374 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65039 0.00000 0.00000 -0.00001 -0.00001 2.65038 R2 2.62186 -0.00000 0.00000 0.00001 0.00001 2.62186 R3 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R4 2.81183 0.00000 0.00000 -0.00001 -0.00001 2.81182 R5 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65064 R6 2.65156 0.00000 0.00000 -0.00000 -0.00000 2.65156 R7 2.65771 0.00000 0.00000 -0.00001 -0.00001 2.65770 R8 2.62024 -0.00000 0.00000 0.00001 0.00001 2.62024 R9 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R10 2.63965 0.00000 0.00000 -0.00001 -0.00001 2.63964 R11 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R12 2.64220 -0.00000 0.00000 0.00001 0.00001 2.64220 R13 2.82363 0.00000 0.00000 -0.00000 -0.00000 2.82362 R14 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R15 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04252 -0.00000 0.00000 0.00001 0.00001 2.04252 R17 2.29974 -0.00000 0.00000 0.00000 0.00000 2.29975 R18 2.86573 0.00000 0.00000 -0.00001 -0.00001 2.86572 R19 2.06571 0.00000 0.00000 -0.00001 -0.00001 2.06571 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.06570 -0.00000 0.00000 0.00001 0.00001 2.06571 R22 2.63605 0.00000 0.00000 -0.00000 -0.00000 2.63605 R23 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R24 2.63648 -0.00000 0.00000 0.00001 0.00001 2.63649 R25 2.84638 0.00000 0.00000 -0.00000 -0.00000 2.84638 R26 2.62148 0.00000 0.00000 -0.00000 -0.00000 2.62147 R27 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R28 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R29 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 R30 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 R31 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 A1 2.12455 0.00000 0.00000 -0.00001 -0.00001 2.12454 A2 2.10225 -0.00000 0.00000 0.00001 0.00001 2.10227 A3 2.05638 0.00000 0.00000 -0.00001 -0.00001 2.05637 A4 2.12518 0.00001 0.00000 -0.00003 -0.00003 2.12516 A5 2.03187 -0.00000 0.00000 0.00001 0.00001 2.03188 A6 2.12613 -0.00001 0.00000 0.00002 0.00002 2.12615 A7 2.12365 -0.00000 0.00000 0.00001 0.00001 2.12366 A8 2.12358 0.00001 0.00000 -0.00002 -0.00002 2.12356 A9 2.03596 -0.00000 0.00000 0.00001 0.00001 2.03597 A10 2.12428 0.00000 0.00000 -0.00001 -0.00001 2.12427 A11 2.10114 -0.00000 0.00000 0.00001 0.00001 2.10115 A12 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 A13 2.11166 0.00000 0.00000 -0.00000 -0.00000 2.11165 A14 2.07008 -0.00000 0.00000 -0.00000 -0.00000 2.07008 A15 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A16 2.05715 -0.00000 0.00000 0.00001 0.00001 2.05716 A17 2.14844 0.00000 0.00000 -0.00001 -0.00001 2.14843 A18 2.07759 -0.00000 0.00000 0.00001 0.00001 2.07760 A19 2.11216 0.00000 0.00000 -0.00000 -0.00000 2.11216 A20 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 A21 2.10471 -0.00000 0.00000 0.00000 0.00000 2.10471 A22 2.12516 0.00000 0.00000 -0.00001 -0.00001 2.12516 A23 2.09947 0.00000 0.00000 -0.00001 -0.00001 2.09946 A24 2.05855 -0.00000 0.00000 0.00001 0.00001 2.05857 A25 2.10680 -0.00000 0.00000 0.00001 0.00001 2.10681 A26 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07572 A27 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A28 1.93640 -0.00002 0.00000 0.00012 0.00012 1.93652 A29 1.89730 0.00000 0.00000 -0.00001 -0.00001 1.89730 A30 1.93647 0.00002 0.00000 -0.00011 -0.00011 1.93636 A31 1.90930 0.00000 0.00000 0.00003 0.00003 1.90933 A32 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87476 A33 1.90937 -0.00000 0.00000 -0.00003 -0.00003 1.90934 A34 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A35 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A36 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08587 A37 2.04563 0.00000 0.00000 -0.00000 -0.00000 2.04562 A38 2.11883 0.00000 0.00000 -0.00001 -0.00001 2.11882 A39 2.11857 -0.00000 0.00000 0.00001 0.00001 2.11857 A40 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A41 2.08578 -0.00000 0.00000 0.00001 0.00001 2.08579 A42 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A43 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A44 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A45 2.05611 -0.00000 0.00000 0.00000 0.00000 2.05612 A46 1.94458 0.00000 0.00000 -0.00000 -0.00000 1.94458 A47 1.93675 0.00000 0.00000 -0.00001 -0.00001 1.93675 A48 1.94466 -0.00000 0.00000 0.00001 0.00001 1.94466 A49 1.87354 -0.00000 0.00000 -0.00000 -0.00000 1.87354 A50 1.88770 -0.00000 0.00000 0.00001 0.00001 1.88770 A51 1.87343 -0.00000 0.00000 -0.00000 -0.00000 1.87343 D1 -3.14030 0.00000 0.00000 -0.00001 -0.00001 -3.14031 D2 -0.00208 -0.00000 0.00000 0.00008 0.00008 -0.00200 D3 -0.00237 0.00001 0.00000 -0.00026 -0.00026 -0.00263 D4 3.13586 0.00000 0.00000 -0.00017 -0.00017 3.13569 D5 -0.00177 0.00000 0.00000 -0.00005 -0.00005 -0.00183 D6 3.13745 0.00000 0.00000 -0.00010 -0.00010 3.13736 D7 -3.13980 -0.00000 0.00000 0.00019 0.00019 -3.13961 D8 -0.00057 -0.00000 0.00000 0.00015 0.00015 -0.00042 D9 -3.13899 0.00002 0.00000 -0.00328 -0.00328 3.14092 D10 0.00135 0.00003 0.00000 -0.00344 -0.00344 -0.00209 D11 0.00615 0.00003 0.00000 -0.00337 -0.00337 0.00278 D12 -3.13669 0.00004 0.00000 -0.00354 -0.00354 -3.14022 D13 0.00203 0.00000 0.00000 -0.00006 -0.00006 0.00197 D14 -3.13535 0.00001 0.00000 -0.00027 -0.00027 -3.13562 D15 3.14026 -0.00000 0.00000 0.00003 0.00003 3.14028 D16 0.00287 0.00000 0.00000 -0.00018 -0.00018 0.00269 D17 3.14072 0.00000 0.00000 -0.00006 -0.00006 3.14066 D18 -0.00043 0.00001 0.00000 -0.00027 -0.00027 -0.00071 D19 0.00032 -0.00000 0.00000 0.00010 0.00010 0.00041 D20 -3.14083 0.00000 0.00000 -0.00012 -0.00012 -3.14095 D21 -3.14072 -0.00000 0.00000 0.00005 0.00005 -3.14067 D22 0.00095 0.00000 0.00000 -0.00016 -0.00016 0.00079 D23 -0.00032 0.00000 0.00000 -0.00010 -0.00010 -0.00042 D24 3.14136 0.00001 0.00000 -0.00031 -0.00031 3.14104 D25 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D26 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14155 D27 3.14106 -0.00000 0.00000 0.00018 0.00018 3.14123 D28 -0.00038 -0.00000 0.00000 0.00011 0.00011 -0.00027 D29 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D30 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D31 3.14131 -0.00000 0.00000 0.00004 0.00004 3.14136 D32 -0.00012 -0.00000 0.00000 0.00002 0.00002 -0.00010 D33 0.00012 -0.00000 0.00000 0.00002 0.00002 0.00013 D34 -3.14147 -0.00000 0.00000 0.00008 0.00008 -3.14139 D35 3.14156 -0.00000 0.00000 0.00004 0.00004 -3.14159 D36 -0.00002 -0.00000 0.00000 0.00010 0.00010 0.00008 D37 3.14109 0.00000 0.00000 -0.00021 -0.00021 3.14087 D38 -0.00029 -0.00000 0.00000 0.00012 0.00012 -0.00017 D39 -0.00035 0.00000 0.00000 -0.00024 -0.00024 -0.00059 D40 3.14146 -0.00000 0.00000 0.00010 0.00010 3.14156 D41 0.00011 -0.00000 0.00000 0.00005 0.00005 0.00016 D42 -3.14156 -0.00001 0.00000 0.00026 0.00026 -3.14131 D43 -3.14149 -0.00000 0.00000 -0.00002 -0.00002 -3.14151 D44 0.00002 -0.00001 0.00000 0.00019 0.00019 0.00021 D45 1.04358 0.00000 0.00000 -0.00412 -0.00412 1.03946 D46 -3.13939 -0.00001 0.00000 -0.00401 -0.00401 3.13979 D47 -1.03903 0.00000 0.00000 -0.00412 -0.00412 -1.04315 D48 -2.09780 -0.00000 0.00000 -0.00378 -0.00378 -2.10158 D49 0.00242 -0.00001 0.00000 -0.00368 -0.00368 -0.00126 D50 2.10278 -0.00000 0.00000 -0.00379 -0.00379 2.09899 D51 0.00554 -0.00000 0.00000 0.00001 0.00001 0.00555 D52 -3.11692 -0.00000 0.00000 0.00006 0.00006 -3.11686 D53 -3.13367 -0.00000 0.00000 0.00005 0.00005 -3.13363 D54 0.02705 -0.00000 0.00000 0.00010 0.00010 0.02715 D55 -0.00558 -0.00000 0.00000 0.00001 0.00001 -0.00557 D56 3.13348 -0.00000 0.00000 0.00005 0.00005 3.13353 D57 3.11688 0.00000 0.00000 -0.00005 -0.00005 3.11684 D58 -0.02724 -0.00000 0.00000 -0.00001 -0.00001 -0.02725 D59 -0.52013 0.00000 0.00000 -0.00003 -0.00003 -0.52016 D60 1.56651 0.00000 0.00000 -0.00004 -0.00004 1.56648 D61 -2.63012 0.00000 0.00000 -0.00004 -0.00004 -2.63016 D62 2.64139 -0.00000 0.00000 0.00003 0.00003 2.64142 D63 -1.55515 -0.00000 0.00000 0.00002 0.00002 -1.55513 D64 0.53140 -0.00000 0.00000 0.00002 0.00002 0.53142 D65 0.00186 -0.00000 0.00000 0.00002 0.00002 0.00188 D66 3.13935 -0.00001 0.00000 0.00022 0.00022 3.13957 D67 -3.13722 -0.00000 0.00000 -0.00002 -0.00002 -3.13723 D68 0.00027 -0.00000 0.00000 0.00018 0.00018 0.00046 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008663 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy= 1.840260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000055 0.001481 0.000052 2 6 0 0.000005 0.001034 1.402575 3 6 0 1.265088 0.001193 2.185875 4 6 0 1.262935 0.001552 3.589017 5 6 0 2.441378 0.000603 4.319673 6 6 0 3.683619 -0.000921 3.680933 7 6 0 3.699602 -0.001635 2.282831 8 6 0 2.523011 -0.000699 1.556925 9 1 0 2.593244 -0.001584 0.478354 10 1 0 4.657713 -0.003013 1.779044 11 6 0 4.981621 -0.001977 4.421077 12 8 0 6.039813 -0.004052 3.820036 13 6 0 4.961443 -0.001150 5.937419 14 1 0 4.438065 -0.880453 6.321896 15 1 0 5.987036 -0.003961 6.299991 16 1 0 4.443254 0.881681 6.320842 17 1 0 2.381077 0.000981 5.400596 18 1 0 0.329774 0.002379 4.134295 19 6 0 -1.180011 0.002846 -0.729607 20 6 0 -2.424999 0.001668 -0.100433 21 6 0 -2.434629 0.005940 1.294695 22 6 0 -1.256194 0.004547 2.026598 23 1 0 -1.332290 0.009995 3.105082 24 1 0 -3.382388 0.012807 1.822448 25 6 0 -3.705106 -0.028641 -0.893633 26 1 0 -3.584881 0.458292 -1.863101 27 1 0 -4.024319 -1.058600 -1.083040 28 1 0 -4.516356 0.470558 -0.360509 29 1 0 -1.128894 0.007158 -1.813173 30 1 0 0.932017 0.004405 -0.547797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.525496 1.487950 0.000000 4 C 3.804672 2.524979 1.403144 0.000000 5 C 4.961772 3.803914 2.436545 1.386574 0.000000 6 C 5.207450 4.331274 2.843325 2.422430 1.396837 7 C 4.347152 3.802877 2.436445 2.764684 2.394129 8 C 2.964652 2.527724 1.406397 2.391066 2.763954 9 H 2.636932 2.753013 2.163246 3.383188 3.844321 10 H 4.985841 4.672900 3.416934 3.847148 3.371491 11 C 6.660441 5.824763 4.336906 3.810638 2.542267 12 O 7.146396 6.505646 5.046633 4.782465 3.632960 13 C 7.737421 6.721657 5.266604 4.381091 2.994634 14 H 7.774281 6.683795 5.286942 4.281123 2.961743 15 H 8.690984 7.734937 6.262809 5.446701 4.061204 16 H 7.776191 6.686355 5.289040 4.283914 2.964537 17 H 5.902130 4.653351 3.402920 2.128864 1.082604 18 H 4.147370 2.751553 2.161286 1.080795 2.119726 19 C 1.387430 2.436933 3.805069 4.961703 6.213670 20 C 2.427135 2.853012 4.340961 5.216598 6.574113 21 C 2.757501 2.437028 3.805540 4.351541 5.738115 22 C 2.384337 1.402660 2.526311 2.964317 4.350890 23 H 3.378821 2.161856 2.755248 2.639973 3.964327 24 H 3.842158 3.408374 4.661678 4.969901 6.336602 25 C 3.811536 4.359048 5.846973 6.691524 8.059695 26 H 4.065930 4.870845 6.334457 7.309960 8.645922 27 H 4.300285 4.847298 6.307678 7.134921 8.492141 28 H 4.554998 4.870979 6.334783 7.015620 8.398513 29 H 2.135964 3.408149 4.660855 5.908005 7.096385 30 H 1.081064 2.161622 2.753890 4.150029 5.096121 6 7 8 9 10 6 C 0.000000 7 C 1.398194 0.000000 8 C 2.420418 1.382500 0.000000 9 H 3.383111 2.116641 1.080856 0.000000 10 H 2.136831 1.082489 2.146228 2.440047 0.000000 11 C 1.494196 2.493124 3.774670 4.609709 2.661815 12 O 2.360298 2.799927 4.182054 4.800592 2.464924 13 C 2.593175 3.866297 5.013449 5.950610 4.169453 14 H 2.883999 4.199011 5.210216 6.190539 4.632025 15 H 3.487865 4.622763 5.873343 6.738642 4.712331 16 H 2.885333 4.199856 5.211605 6.191717 4.632128 17 H 2.157280 3.385110 3.846291 4.926813 4.277701 18 H 3.384351 3.844954 3.384248 4.299909 4.927302 19 C 6.565652 5.734582 4.352082 3.961899 6.353927 20 C 7.184285 6.571962 5.218203 5.051511 7.327842 21 C 6.567126 6.213313 4.964575 5.093720 7.108868 22 C 5.209474 4.962420 3.808283 4.149130 5.919092 23 H 5.048868 5.098643 4.154546 4.723310 6.135038 24 H 7.306341 7.096952 5.911381 6.124947 8.040234 25 C 8.690264 8.057317 6.692941 6.446107 8.779556 26 H 9.153048 8.394282 7.015241 6.622924 9.023214 27 H 9.122853 8.491479 7.138355 6.880943 9.202363 28 H 9.153969 8.643620 7.311042 7.174470 9.432153 29 H 7.303804 6.331800 4.969309 4.370982 6.810943 30 H 5.045147 3.958790 2.638398 1.952613 4.392614 11 12 13 14 15 11 C 0.000000 12 O 1.216974 0.000000 13 C 1.516476 2.376174 0.000000 14 H 2.163397 3.097254 1.093124 0.000000 15 H 2.131005 2.480516 1.087800 1.779896 0.000000 16 H 2.163283 3.096377 1.093126 1.762142 1.779905 17 H 2.778901 3.985542 2.635615 2.420107 3.716433 18 H 4.660680 5.718684 4.970274 4.737409 6.057631 19 C 8.030896 8.533766 9.064585 9.059067 10.039017 20 C 8.677677 9.328620 9.540187 9.440662 10.570137 21 C 8.048297 8.842716 8.732515 8.561096 9.796813 22 C 6.681610 7.513203 7.345309 7.187308 8.409896 23 H 6.449609 7.406704 6.901690 6.666167 7.986249 24 H 8.758409 9.631641 9.303369 9.066555 10.384353 25 C 10.183618 10.825097 11.035085 10.913326 12.070065 26 H 10.634270 11.186892 11.580105 11.539241 12.588541 27 H 10.607484 11.244509 11.452029 11.246189 12.483936 28 H 10.644173 11.363755 11.389252 11.254396 12.446232 29 H 8.729510 9.117210 9.857177 9.897385 10.791664 30 H 6.410074 6.720686 7.635072 7.763249 8.511492 16 17 18 19 20 16 H 0.000000 17 H 2.423851 0.000000 18 H 4.740767 2.410678 0.000000 19 C 9.061031 7.089481 5.092838 0.000000 20 C 9.443521 7.304772 5.051900 1.394939 0.000000 21 C 8.563547 6.328466 3.962987 2.381570 1.395168 22 C 7.189826 4.961212 2.637743 2.757258 2.427009 23 H 6.667672 4.365611 1.954941 3.837718 3.386652 24 H 9.068139 6.783864 4.373201 3.370986 2.148066 25 C 10.921223 8.755560 6.446804 2.530613 1.506240 26 H 11.472015 9.410796 7.176429 2.697339 2.158896 27 H 11.414112 9.175476 6.877819 3.056415 2.155809 28 H 11.184099 8.999190 6.626268 3.389127 2.158998 29 H 9.898273 8.022368 6.123733 1.084779 2.147882 30 H 7.763800 6.122350 4.720666 2.119840 3.386694 21 22 23 24 25 21 C 0.000000 22 C 1.387225 0.000000 23 H 2.119592 1.081179 0.000000 24 H 1.084811 2.135988 2.418276 0.000000 25 C 2.530630 3.811302 4.649890 2.735500 0.000000 26 H 3.391073 4.556141 5.473388 3.717893 1.091524 27 H 3.051882 4.296818 5.092081 3.162570 1.094800 28 H 2.699844 4.067444 4.728712 2.502143 1.091580 29 H 3.371022 3.841881 4.922460 4.277383 2.735636 30 H 3.837850 3.378725 4.297749 4.922623 4.650119 26 27 28 29 30 26 H 0.000000 27 H 1.761409 0.000000 28 H 1.767930 1.761384 0.000000 29 H 2.497577 3.170556 3.714818 0.000000 30 H 4.726353 5.097228 5.471485 2.418375 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229626 -1.187017 -0.006329 2 6 0 -1.475297 -0.004624 -0.004103 3 6 0 0.012517 -0.024728 -0.003143 4 6 0 0.765406 1.159319 -0.001723 5 6 0 2.151863 1.141435 0.000269 6 6 0 2.855551 -0.065205 0.001107 7 6 0 2.117029 -1.252441 0.000049 8 6 0 0.734689 -1.231549 -0.001924 9 1 0 0.213768 -2.178592 -0.002400 10 1 0 2.653773 -2.192488 0.000884 11 6 0 4.347902 -0.139397 0.003230 12 8 0 4.916706 -1.215262 0.004648 13 6 0 5.146483 1.149775 0.004325 14 1 0 4.911385 1.754516 0.884062 15 1 0 6.206102 0.903797 0.007698 16 1 0 4.916542 1.752626 -0.878071 17 1 0 2.682423 2.085117 0.001257 18 1 0 0.272013 2.120923 -0.001952 19 6 0 -3.616915 -1.167418 -0.008737 20 6 0 -4.328064 0.032631 -0.006885 21 6 0 -3.585785 1.213948 -0.009389 22 6 0 -2.198665 1.197119 -0.006950 23 1 0 -1.682729 2.147246 -0.011038 24 1 0 -4.100906 2.168635 -0.015681 25 6 0 -5.833892 0.052439 0.022291 26 1 0 -6.253611 -0.829020 -0.465860 27 1 0 -6.205662 0.063413 1.051977 28 1 0 -6.230666 0.938731 -0.476312 29 1 0 -4.156634 -2.108385 -0.014418 30 1 0 -1.738623 -2.150139 -0.009856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433832 0.2019186 0.1856726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3144024685 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199117/Gau-1598185.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000004 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. SCF Done: E(RB3LYP) = -655.456380983 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0043 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 -0.000014845 0.000012836 -0.000015059 2 6 0.000007203 -0.000023218 -0.000000506 3 6 -0.000008025 -0.000041036 0.000000009 4 6 0.000009116 0.000011599 0.000008742 5 6 -0.000012699 0.000004770 -0.000000622 6 6 0.000005666 0.000023134 -0.000006755 7 6 0.000002090 -0.000000583 0.000006263 8 6 0.000003538 0.000017179 -0.000001065 9 1 0.000003031 0.000004574 0.000005440 10 1 0.000001475 -0.000001148 -0.000000197 11 6 0.000006561 -0.000077578 -0.000006832 12 8 -0.000006538 0.000028997 0.000002043 13 6 0.000003144 0.000003392 0.000007256 14 1 0.000004100 0.000004224 -0.000004745 15 1 -0.000000899 0.000009196 0.000000499 16 1 -0.000002658 0.000003857 0.000002409 17 1 0.000000735 0.000001258 -0.000003309 18 1 -0.000001524 0.000003600 -0.000002586 19 6 0.000007133 -0.000001576 0.000002549 20 6 0.000000266 -0.000003788 0.000004897 21 6 -0.000003721 0.000000166 -0.000006406 22 6 0.000004274 0.000017588 0.000004844 23 1 -0.000000432 0.000003797 -0.000001571 24 1 -0.000001352 -0.000003606 -0.000001192 25 6 -0.000000058 0.000000906 0.000002545 26 1 -0.000001286 0.000000957 -0.000000661 27 1 -0.000000729 0.000000546 -0.000000258 28 1 0.000000461 0.000000847 -0.000000375 29 1 -0.000001167 -0.000001725 0.000000364 30 1 -0.000002859 0.000000837 0.000004278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077578 RMS 0.000011698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018738 RMS 0.000005337 Search for a saddle point. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00431 0.00679 0.00683 0.00832 0.00985 Eigenvalues --- 0.01536 0.01683 0.01738 0.01981 0.02063 Eigenvalues --- 0.02114 0.02135 0.02142 0.02153 0.02161 Eigenvalues --- 0.02177 0.02188 0.02189 0.02210 0.02212 Eigenvalues --- 0.02213 0.02230 0.02393 0.07084 0.07185 Eigenvalues --- 0.07187 0.07360 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.21999 0.22000 0.22946 0.22948 Eigenvalues --- 0.23999 0.24006 0.24989 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25023 0.30708 0.31731 Eigenvalues --- 0.32994 0.33676 0.34264 0.34454 0.34455 Eigenvalues --- 0.34631 0.34637 0.35068 0.35419 0.35423 Eigenvalues --- 0.35683 0.35695 0.35853 0.35868 0.35892 Eigenvalues --- 0.35900 0.41702 0.42073 0.42190 0.42199 Eigenvalues --- 0.45389 0.45539 0.45696 0.45907 0.46848 Eigenvalues --- 0.46867 0.47786 0.48342 0.96738 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D12 D50 1 0.42332 0.41862 0.41681 0.41211 0.26499 D48 D49 D47 D45 D46 1 0.26468 0.24275 0.16407 0.16376 0.14182 RFO step: Lambda0=4.340758149D-09 Lambda=-2.06675491D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051284 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65038 0.00001 0.00000 0.00002 0.00002 2.65040 R2 2.62186 -0.00001 0.00000 -0.00001 -0.00001 2.62185 R3 2.04292 -0.00000 0.00000 -0.00001 -0.00001 2.04290 R4 2.81182 0.00001 0.00000 0.00002 0.00002 2.81184 R5 2.65064 0.00000 0.00000 0.00000 0.00000 2.65065 R6 2.65156 0.00000 0.00000 0.00001 0.00001 2.65156 R7 2.65770 0.00001 0.00000 0.00002 0.00002 2.65772 R8 2.62024 -0.00000 0.00000 -0.00001 -0.00001 2.62024 R9 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R10 2.63964 0.00001 0.00000 0.00001 0.00001 2.63965 R11 2.04582 -0.00000 0.00000 -0.00001 -0.00001 2.04582 R12 2.64220 -0.00001 0.00000 -0.00001 -0.00001 2.64219 R13 2.82362 0.00000 0.00000 0.00001 0.00001 2.82363 R14 2.61255 0.00000 0.00000 0.00001 0.00001 2.61255 R15 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R16 2.04252 -0.00001 0.00000 -0.00001 -0.00001 2.04251 R17 2.29975 -0.00001 0.00000 -0.00001 -0.00001 2.29974 R18 2.86572 0.00001 0.00000 0.00002 0.00002 2.86574 R19 2.06571 -0.00001 0.00000 -0.00002 -0.00002 2.06569 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06571 0.00001 0.00000 0.00002 0.00002 2.06572 R22 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R23 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R24 2.63649 -0.00001 0.00000 -0.00001 -0.00001 2.63647 R25 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R26 2.62147 0.00000 0.00000 0.00001 0.00001 2.62148 R27 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R28 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R29 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R30 2.06887 -0.00000 0.00000 -0.00000 -0.00000 2.06887 R31 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 A1 2.12454 0.00000 0.00000 0.00001 0.00001 2.12456 A2 2.10227 -0.00000 0.00000 -0.00002 -0.00002 2.10224 A3 2.05637 0.00000 0.00000 0.00001 0.00001 2.05638 A4 2.12516 0.00002 0.00000 0.00006 0.00006 2.12522 A5 2.03188 -0.00001 0.00000 -0.00002 -0.00002 2.03186 A6 2.12615 -0.00001 0.00000 -0.00004 -0.00004 2.12610 A7 2.12366 -0.00001 0.00000 -0.00002 -0.00002 2.12363 A8 2.12356 0.00001 0.00000 0.00005 0.00005 2.12360 A9 2.03597 -0.00001 0.00000 -0.00002 -0.00002 2.03595 A10 2.12427 0.00000 0.00000 0.00001 0.00001 2.12428 A11 2.10115 -0.00000 0.00000 -0.00002 -0.00002 2.10113 A12 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 A13 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A14 2.07008 -0.00000 0.00000 0.00000 0.00000 2.07008 A15 2.10145 -0.00000 0.00000 -0.00001 -0.00001 2.10145 A16 2.05716 -0.00000 0.00000 -0.00001 -0.00001 2.05715 A17 2.14843 0.00001 0.00000 0.00002 0.00002 2.14845 A18 2.07760 -0.00000 0.00000 -0.00001 -0.00001 2.07759 A19 2.11216 0.00000 0.00000 0.00000 0.00000 2.11216 A20 2.06631 -0.00000 0.00000 -0.00001 -0.00001 2.06631 A21 2.10471 -0.00000 0.00000 0.00000 0.00000 2.10471 A22 2.12516 0.00000 0.00000 0.00001 0.00001 2.12517 A23 2.09946 0.00000 0.00000 0.00001 0.00001 2.09947 A24 2.05857 -0.00000 0.00000 -0.00002 -0.00002 2.05854 A25 2.10681 -0.00000 0.00000 -0.00001 -0.00001 2.10680 A26 2.07572 0.00001 0.00000 0.00002 0.00002 2.07574 A27 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A28 1.93652 -0.00000 0.00000 0.00001 0.00001 1.93653 A29 1.89730 0.00000 0.00000 0.00001 0.00001 1.89731 A30 1.93636 0.00000 0.00000 -0.00002 -0.00002 1.93633 A31 1.90933 0.00000 0.00000 0.00004 0.00004 1.90937 A32 1.87476 0.00000 0.00000 0.00000 0.00000 1.87477 A33 1.90934 -0.00000 0.00000 -0.00004 -0.00004 1.90930 A34 2.11988 0.00000 0.00000 -0.00000 -0.00000 2.11988 A35 2.07744 0.00000 0.00000 0.00001 0.00001 2.07744 A36 2.08587 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A37 2.04562 0.00000 0.00000 -0.00000 -0.00000 2.04562 A38 2.11882 0.00000 0.00000 0.00001 0.00001 2.11884 A39 2.11857 -0.00000 0.00000 -0.00001 -0.00001 2.11856 A40 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A41 2.08579 -0.00000 0.00000 -0.00001 -0.00001 2.08578 A42 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 A43 2.12477 0.00000 0.00000 0.00001 0.00001 2.12478 A44 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A45 2.05612 -0.00000 0.00000 -0.00001 -0.00001 2.05611 A46 1.94458 0.00000 0.00000 0.00001 0.00001 1.94458 A47 1.93675 0.00000 0.00000 0.00001 0.00001 1.93676 A48 1.94466 -0.00000 0.00000 -0.00001 -0.00001 1.94466 A49 1.87354 -0.00000 0.00000 0.00000 0.00000 1.87354 A50 1.88770 -0.00000 0.00000 -0.00001 -0.00001 1.88769 A51 1.87343 -0.00000 0.00000 0.00000 0.00000 1.87343 D1 -3.14031 0.00000 0.00000 0.00002 0.00002 -3.14029 D2 -0.00200 -0.00001 0.00000 -0.00011 -0.00011 -0.00210 D3 -0.00263 0.00000 0.00000 0.00007 0.00007 -0.00256 D4 3.13569 -0.00000 0.00000 -0.00006 -0.00006 3.13563 D5 -0.00183 0.00000 0.00000 0.00004 0.00004 -0.00179 D6 3.13736 0.00000 0.00000 0.00004 0.00004 3.13740 D7 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D8 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D9 3.14092 -0.00001 0.00000 -0.00029 -0.00029 3.14063 D10 -0.00209 0.00001 0.00000 0.00000 0.00000 -0.00209 D11 0.00278 0.00000 0.00000 -0.00015 -0.00015 0.00263 D12 -3.14022 0.00001 0.00000 0.00014 0.00014 -3.14008 D13 0.00197 0.00001 0.00000 0.00012 0.00012 0.00209 D14 -3.13562 0.00000 0.00000 0.00006 0.00006 -3.13555 D15 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14027 D16 0.00269 -0.00000 0.00000 -0.00007 -0.00007 0.00263 D17 3.14066 0.00000 0.00000 0.00008 0.00008 3.14074 D18 -0.00071 0.00000 0.00000 0.00007 0.00007 -0.00063 D19 0.00041 -0.00001 0.00000 -0.00020 -0.00020 0.00021 D20 -3.14095 -0.00001 0.00000 -0.00020 -0.00020 -3.14116 D21 -3.14067 -0.00000 0.00000 -0.00008 -0.00008 -3.14076 D22 0.00079 -0.00000 0.00000 -0.00009 -0.00009 0.00070 D23 -0.00042 0.00001 0.00000 0.00020 0.00020 -0.00023 D24 3.14104 0.00001 0.00000 0.00018 0.00018 3.14123 D25 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00009 D26 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D27 3.14123 0.00000 0.00000 0.00005 0.00005 3.14129 D28 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00025 D29 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 D30 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D31 3.14136 0.00000 0.00000 0.00016 0.00016 3.14151 D32 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D33 0.00013 -0.00000 0.00000 -0.00012 -0.00012 0.00001 D34 -3.14139 -0.00000 0.00000 -0.00009 -0.00009 -3.14147 D35 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00008 -0.00000 0.00000 0.00002 0.00002 0.00010 D37 3.14087 0.00002 0.00000 0.00209 0.00209 -3.14022 D38 -0.00017 -0.00001 0.00000 -0.00077 -0.00077 -0.00094 D39 -0.00059 0.00002 0.00000 0.00198 0.00198 0.00139 D40 3.14156 -0.00001 0.00000 -0.00088 -0.00088 3.14068 D41 0.00016 -0.00000 0.00000 -0.00004 -0.00004 0.00012 D42 -3.14131 -0.00000 0.00000 -0.00003 -0.00003 -3.14134 D43 -3.14151 -0.00000 0.00000 -0.00007 -0.00007 -3.14158 D44 0.00021 -0.00000 0.00000 -0.00006 -0.00006 0.00015 D45 1.03946 0.00001 0.00000 0.00132 0.00132 1.04078 D46 3.13979 0.00002 0.00000 0.00139 0.00139 3.14118 D47 -1.04315 0.00001 0.00000 0.00133 0.00133 -1.04182 D48 -2.10158 -0.00001 0.00000 -0.00153 -0.00153 -2.10311 D49 -0.00126 -0.00001 0.00000 -0.00146 -0.00146 -0.00272 D50 2.09899 -0.00001 0.00000 -0.00152 -0.00152 2.09747 D51 0.00555 0.00000 0.00000 0.00001 0.00001 0.00556 D52 -3.11686 -0.00000 0.00000 -0.00009 -0.00009 -3.11695 D53 -3.13363 0.00000 0.00000 0.00002 0.00002 -3.13361 D54 0.02715 -0.00000 0.00000 -0.00008 -0.00008 0.02707 D55 -0.00557 0.00000 0.00000 0.00000 0.00000 -0.00557 D56 3.13353 -0.00000 0.00000 0.00004 0.00004 3.13356 D57 3.11684 0.00000 0.00000 0.00010 0.00010 3.11694 D58 -0.02725 0.00000 0.00000 0.00014 0.00014 -0.02711 D59 -0.52016 0.00000 0.00000 0.00004 0.00004 -0.52011 D60 1.56648 0.00000 0.00000 0.00005 0.00005 1.56653 D61 -2.63016 0.00000 0.00000 0.00006 0.00006 -2.63010 D62 2.64142 -0.00000 0.00000 -0.00006 -0.00006 2.64136 D63 -1.55513 -0.00000 0.00000 -0.00005 -0.00005 -1.55518 D64 0.53142 -0.00000 0.00000 -0.00005 -0.00005 0.53137 D65 0.00188 -0.00000 0.00000 -0.00008 -0.00008 0.00180 D66 3.13957 -0.00000 0.00000 -0.00002 -0.00002 3.13955 D67 -3.13723 -0.00000 0.00000 -0.00011 -0.00011 -3.13734 D68 0.00046 -0.00000 0.00000 -0.00005 -0.00005 0.00041 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.011674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000026 0.001401 -0.000056 2 6 0 0.000056 0.000707 1.402476 3 6 0 1.265144 0.000688 2.185792 4 6 0 1.262949 0.001148 3.588937 5 6 0 2.441356 0.000124 4.319642 6 6 0 3.683634 -0.001519 3.680962 7 6 0 3.699671 -0.002133 2.282867 8 6 0 2.523110 -0.001130 1.556908 9 1 0 2.593416 -0.001913 0.478348 10 1 0 4.657807 -0.003519 1.779121 11 6 0 4.981619 -0.002661 4.421144 12 8 0 6.039819 -0.002648 3.820118 13 6 0 4.961425 -0.000777 5.937492 14 1 0 4.438807 -0.880246 6.322593 15 1 0 5.987012 -0.002380 6.300088 16 1 0 4.442457 0.881890 6.320262 17 1 0 2.381009 0.000576 5.400559 18 1 0 0.329758 0.002118 4.134165 19 6 0 -1.180068 0.002960 -0.729660 20 6 0 -2.425027 0.001789 -0.100429 21 6 0 -2.434593 0.005882 1.294693 22 6 0 -1.256122 0.004315 2.026547 23 1 0 -1.332177 0.009646 3.105032 24 1 0 -3.382333 0.012714 1.822480 25 6 0 -3.705184 -0.028199 -0.893564 26 1 0 -3.584952 0.458894 -1.862952 27 1 0 -4.024566 -1.058074 -1.083137 28 1 0 -4.516326 0.471031 -0.360306 29 1 0 -1.129005 0.007426 -1.813227 30 1 0 0.931964 0.004327 -0.547935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402532 0.000000 3 C 2.525560 1.487962 0.000000 4 C 3.804713 2.524977 1.403147 0.000000 5 C 4.961843 3.803919 2.436553 1.386569 0.000000 6 C 5.207578 4.331310 2.843349 2.422436 1.396844 7 C 4.347312 3.802926 2.436463 2.764678 2.394121 8 C 2.964809 2.527776 1.406405 2.391057 2.763945 9 H 2.637148 2.753095 2.163256 3.383182 3.844304 10 H 4.986022 4.672956 3.416951 3.847144 3.371486 11 C 6.660577 5.824803 4.336934 3.810655 2.542292 12 O 7.146526 6.505669 5.046637 4.782463 3.632970 13 C 7.737568 6.721722 5.266664 4.381146 2.994693 14 H 7.775343 6.684769 5.287845 4.282033 2.962545 15 H 8.691135 7.735002 6.262865 5.446754 4.061262 16 H 7.775402 6.685508 5.288258 4.283120 2.963848 17 H 5.902179 4.653343 3.402922 2.128857 1.082600 18 H 4.147349 2.751514 2.161275 1.080796 2.119729 19 C 1.387425 2.436946 3.805119 4.961715 6.213709 20 C 2.427130 2.853026 4.340988 5.216569 6.574094 21 C 2.757493 2.437040 3.805541 4.351481 5.738051 22 C 2.384331 1.402662 2.526293 2.964252 4.350821 23 H 3.378817 2.161857 2.755207 2.639870 3.964205 24 H 3.842151 3.408388 4.661672 4.969823 6.336507 25 C 3.811537 4.359064 5.847002 6.691488 8.059669 26 H 4.065925 4.870856 6.334486 7.309908 8.645885 27 H 4.300336 4.847357 6.307766 7.134987 8.492229 28 H 4.554972 4.870967 6.334764 7.015506 8.398393 29 H 2.135963 3.408163 4.660917 5.908034 7.096451 30 H 1.081059 2.161613 2.753958 4.150094 5.096234 6 7 8 9 10 6 C 0.000000 7 C 1.398187 0.000000 8 C 2.420418 1.382503 0.000000 9 H 3.383093 2.116623 1.080849 0.000000 10 H 2.136823 1.082491 2.146233 2.440026 0.000000 11 C 1.494201 2.493114 3.774668 4.609681 2.661792 12 O 2.360290 2.799898 4.182029 4.800533 2.464878 13 C 2.593198 3.866305 5.013472 5.950608 4.169442 14 H 2.884556 4.199618 5.210998 6.191296 4.632467 15 H 3.487889 4.622769 5.873362 6.738632 4.712317 16 H 2.884810 4.199260 5.210870 6.190963 4.631661 17 H 2.157279 3.385097 3.846277 4.926793 4.277691 18 H 3.384360 3.844949 3.384237 4.299903 4.927299 19 C 6.565760 5.734736 4.352233 3.962132 6.354118 20 C 7.184336 6.572065 5.218317 5.051709 7.327979 21 C 6.567118 6.213352 4.964637 5.093854 7.108931 22 C 5.209445 4.962421 3.808305 4.149205 5.919108 23 H 5.048781 5.098587 4.154521 4.723334 6.134992 24 H 7.306302 7.096968 5.911428 6.125070 8.040273 25 C 8.690318 8.057436 6.693070 6.446331 8.779719 26 H 9.153103 8.394408 7.015374 6.623160 9.023391 27 H 9.123009 8.491692 7.138559 6.881235 9.202619 28 H 9.153934 8.643660 7.311108 7.174639 9.432235 29 H 7.303950 6.331997 4.969489 4.371249 6.811188 30 H 5.045325 3.959001 2.638587 1.952875 4.392853 11 12 13 14 15 11 C 0.000000 12 O 1.216971 0.000000 13 C 1.516485 2.376176 0.000000 14 H 2.163403 3.097709 1.093114 0.000000 15 H 2.131020 2.480533 1.087799 1.779914 0.000000 16 H 2.163279 3.095916 1.093134 1.762142 1.779884 17 H 2.778928 3.985561 2.635687 2.420852 3.716506 18 H 4.660708 5.718693 4.970346 4.738362 6.057703 19 C 8.031015 8.533890 9.064705 9.060137 10.039145 20 C 8.677733 9.328683 9.540240 9.441685 10.570196 21 C 8.048290 8.842709 8.732509 8.562045 9.796809 22 C 6.681584 7.513168 7.345299 7.188232 8.409886 23 H 6.449522 7.406607 6.901621 6.666998 7.986179 24 H 8.758367 9.631601 9.303322 9.067448 10.384307 25 C 10.183679 10.825180 11.035134 10.914371 12.070127 26 H 10.634332 11.186890 11.580103 11.540240 12.588506 27 H 10.607656 11.244895 11.452298 11.247450 12.484318 28 H 10.644135 11.363649 11.389145 11.255287 12.446087 29 H 8.729674 9.117385 9.857335 9.898488 10.791834 30 H 6.410266 6.720872 7.635271 7.764314 8.511697 16 17 18 19 20 16 H 0.000000 17 H 2.423250 0.000000 18 H 4.739970 2.410682 0.000000 19 C 9.060172 7.089489 5.092776 0.000000 20 C 9.442573 7.304714 5.051794 1.394939 0.000000 21 C 8.562567 6.328363 3.962858 2.381564 1.395161 22 C 7.188876 4.961118 2.637626 2.757256 2.427009 23 H 6.666702 4.365464 1.954788 3.837714 3.386645 24 H 9.067130 6.783723 4.373055 3.370977 2.148054 25 C 10.920238 8.755487 6.446683 2.530621 1.506241 26 H 11.470972 9.410703 7.176280 2.697349 2.158902 27 H 11.413337 9.175535 6.877818 3.056453 2.155817 28 H 11.182960 8.999007 6.626060 3.389120 2.158994 29 H 9.897450 8.022403 6.123682 1.084779 2.147879 30 H 7.763106 6.122445 4.720669 2.119836 3.386688 21 22 23 24 25 21 C 0.000000 22 C 1.387230 0.000000 23 H 2.119590 1.081177 0.000000 24 H 1.084812 2.135998 2.418282 0.000000 25 C 2.530619 3.811300 4.649878 2.735471 0.000000 26 H 3.391057 4.556126 5.473361 3.717868 1.091526 27 H 3.051900 4.296869 5.092126 3.162540 1.094799 28 H 2.699815 4.067410 4.728662 2.502109 1.091580 29 H 3.371014 3.841879 4.922455 4.277369 2.735644 30 H 3.837836 3.378709 4.297736 4.922611 4.650124 26 27 28 29 30 26 H 0.000000 27 H 1.761410 0.000000 28 H 1.767923 1.761385 0.000000 29 H 2.497593 3.170583 3.714816 0.000000 30 H 4.726354 5.097286 5.471461 2.418380 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229717 -1.187075 -0.006223 2 6 0 -1.475311 -0.004721 -0.003841 3 6 0 0.012515 -0.024820 -0.002694 4 6 0 0.765375 1.159251 -0.001465 5 6 0 2.151828 1.141423 0.000612 6 6 0 2.855574 -0.065190 0.001668 7 6 0 2.117098 -1.252447 0.000602 8 6 0 0.734754 -1.231611 -0.001448 9 1 0 0.213897 -2.178681 -0.001953 10 1 0 2.653882 -2.192473 0.001522 11 6 0 4.347931 -0.139347 0.003892 12 8 0 4.916748 -1.215203 0.003311 13 6 0 5.146508 1.149839 0.003831 14 1 0 4.912383 1.754768 0.883686 15 1 0 6.206134 0.903882 0.006020 16 1 0 4.915565 1.752488 -0.878452 17 1 0 2.682348 2.085123 0.001452 18 1 0 0.271933 2.120829 -0.001916 19 6 0 -3.617000 -1.167411 -0.008835 20 6 0 -4.328090 0.032674 -0.007089 21 6 0 -3.585755 1.213948 -0.009504 22 6 0 -2.198631 1.197053 -0.006883 23 1 0 -1.682658 2.147158 -0.010927 24 1 0 -4.100839 2.168655 -0.015840 25 6 0 -5.833923 0.052572 0.021756 26 1 0 -6.253594 -0.828861 -0.466486 27 1 0 -6.205931 0.063580 1.051356 28 1 0 -6.230529 0.938880 -0.476950 29 1 0 -4.156767 -2.108348 -0.014597 30 1 0 -1.738754 -2.150212 -0.009672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433963 0.2019158 0.1856702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3112736241 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199117/Gau-1598185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 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. SCF Done: E(RB3LYP) = -655.456380795 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0043 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 -0.000003798 0.000003163 -0.000002871 2 6 0.000002779 -0.000012869 0.000001039 3 6 -0.000002016 -0.000014078 -0.000003012 4 6 0.000004668 0.000009872 0.000005489 5 6 -0.000005604 -0.000009411 -0.000001038 6 6 0.000001158 -0.000076042 -0.000002185 7 6 0.000001142 -0.000011128 0.000002768 8 6 -0.000004105 0.000012518 -0.000000410 9 1 -0.000000808 0.000002209 -0.000002267 10 1 -0.000000083 0.000000425 -0.000000568 11 6 0.000004096 0.000294643 -0.000002399 12 8 -0.000002303 -0.000106130 0.000000905 13 6 -0.000000324 -0.000102708 0.000002062 14 1 0.000000308 -0.000000522 0.000018688 15 1 -0.000000200 0.000002382 -0.000000472 16 1 0.000000003 -0.000000142 -0.000019774 17 1 0.000000411 -0.000004209 0.000000065 18 1 0.000001380 0.000002943 -0.000000256 19 6 0.000003990 -0.000001227 0.000001323 20 6 -0.000000928 0.000002921 0.000001956 21 6 -0.000001349 -0.000001746 -0.000001544 22 6 0.000000832 0.000007081 0.000001769 23 1 -0.000001506 0.000002619 -0.000001552 24 1 -0.000000159 -0.000000027 -0.000000016 25 6 -0.000000017 -0.000001382 0.000000849 26 1 -0.000000235 0.000000062 -0.000000044 27 1 -0.000000841 0.000000187 -0.000000421 28 1 0.000000468 0.000000300 0.000000229 29 1 -0.000000194 -0.000000580 0.000000201 30 1 0.000003237 0.000000875 0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294643 RMS 0.000035956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048847 RMS 0.000011470 Search for a saddle point. Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00587 0.00595 0.00683 0.00932 0.01535 Eigenvalues --- 0.01680 0.01738 0.01979 0.02061 0.02106 Eigenvalues --- 0.02124 0.02135 0.02151 0.02156 0.02175 Eigenvalues --- 0.02187 0.02189 0.02209 0.02212 0.02213 Eigenvalues --- 0.02230 0.02409 0.03555 0.07084 0.07185 Eigenvalues --- 0.07187 0.07399 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16195 0.21999 0.22000 0.22946 0.22948 Eigenvalues --- 0.23999 0.24008 0.24991 0.24997 0.25000 Eigenvalues --- 0.25000 0.25004 0.25041 0.30709 0.31731 Eigenvalues --- 0.32994 0.33676 0.34264 0.34454 0.34460 Eigenvalues --- 0.34631 0.34637 0.35068 0.35419 0.35423 Eigenvalues --- 0.35683 0.35695 0.35853 0.35869 0.35892 Eigenvalues --- 0.35900 0.41702 0.42074 0.42190 0.42199 Eigenvalues --- 0.45389 0.45539 0.45696 0.45907 0.46851 Eigenvalues --- 0.46868 0.47787 0.48342 0.96739 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D12 D48 1 -0.41016 -0.40042 -0.39292 -0.38318 -0.24735 D50 D45 D47 D49 D46 1 -0.24729 -0.24063 -0.24057 -0.21549 -0.20877 RFO step: Lambda0=5.534325969D-09 Lambda=-4.61479673D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041258 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65040 -0.00000 0.00000 -0.00000 -0.00000 2.65040 R2 2.62185 -0.00000 0.00000 -0.00000 -0.00000 2.62185 R3 2.04290 0.00000 0.00000 0.00000 0.00000 2.04291 R4 2.81184 -0.00000 0.00000 -0.00000 -0.00000 2.81184 R5 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R6 2.65156 0.00000 0.00000 0.00000 0.00000 2.65157 R7 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R8 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R9 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R10 2.63965 0.00000 0.00000 0.00000 0.00000 2.63965 R11 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R12 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R13 2.82363 0.00000 0.00000 0.00000 0.00000 2.82363 R14 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R15 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.29974 -0.00000 0.00000 -0.00000 -0.00000 2.29974 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.06569 0.00001 0.00000 0.00000 0.00000 2.06569 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06572 -0.00001 0.00000 -0.00000 -0.00000 2.06572 R22 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R23 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R26 2.62148 0.00000 0.00000 0.00000 0.00000 2.62148 R27 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R28 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R29 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R30 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 R31 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 A1 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A2 2.10224 -0.00000 0.00000 -0.00001 -0.00001 2.10224 A3 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A4 2.12522 -0.00001 0.00000 -0.00001 -0.00001 2.12521 A5 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A6 2.12610 0.00001 0.00000 0.00001 0.00001 2.12611 A7 2.12363 0.00001 0.00000 0.00001 0.00001 2.12364 A8 2.12360 -0.00001 0.00000 -0.00001 -0.00001 2.12359 A9 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 A10 2.12428 -0.00000 0.00000 -0.00000 -0.00000 2.12428 A11 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A12 2.05777 -0.00000 0.00000 -0.00000 -0.00000 2.05777 A13 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A14 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 A15 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A16 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 A17 2.14845 0.00000 0.00000 0.00000 0.00000 2.14845 A18 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A19 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A20 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 A21 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A22 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A23 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A24 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 A25 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A26 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A27 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A28 1.93653 0.00003 0.00000 0.00009 0.00009 1.93662 A29 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A30 1.93633 -0.00003 0.00000 -0.00010 -0.00010 1.93624 A31 1.90937 -0.00001 0.00000 0.00001 0.00001 1.90938 A32 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A33 1.90930 0.00001 0.00000 -0.00001 -0.00001 1.90929 A34 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A35 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A36 2.08586 0.00000 0.00000 -0.00000 -0.00000 2.08586 A37 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 A38 2.11884 0.00000 0.00000 0.00000 0.00000 2.11884 A39 2.11856 -0.00000 0.00000 -0.00000 -0.00000 2.11856 A40 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A41 2.08578 -0.00000 0.00000 -0.00000 -0.00000 2.08578 A42 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A43 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A44 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A45 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A46 1.94458 -0.00000 0.00000 -0.00000 -0.00000 1.94458 A47 1.93676 0.00000 0.00000 0.00000 0.00000 1.93676 A48 1.94466 -0.00000 0.00000 -0.00000 -0.00000 1.94465 A49 1.87354 -0.00000 0.00000 -0.00000 -0.00000 1.87354 A50 1.88769 0.00000 0.00000 -0.00000 -0.00000 1.88769 A51 1.87343 -0.00000 0.00000 0.00000 0.00000 1.87343 D1 -3.14029 0.00000 0.00000 0.00008 0.00008 -3.14020 D2 -0.00210 -0.00000 0.00000 -0.00012 -0.00012 -0.00222 D3 -0.00256 0.00000 0.00000 0.00006 0.00006 -0.00250 D4 3.13563 -0.00000 0.00000 -0.00015 -0.00015 3.13548 D5 -0.00179 0.00000 0.00000 0.00005 0.00005 -0.00173 D6 3.13740 0.00000 0.00000 0.00002 0.00002 3.13742 D7 -3.13961 0.00000 0.00000 0.00008 0.00008 -3.13954 D8 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D9 3.14063 -0.00000 0.00000 -0.00067 -0.00067 3.13996 D10 -0.00209 0.00000 0.00000 -0.00040 -0.00040 -0.00249 D11 0.00263 0.00000 0.00000 -0.00046 -0.00046 0.00217 D12 -3.14008 0.00001 0.00000 -0.00019 -0.00019 -3.14027 D13 0.00209 0.00000 0.00000 0.00013 0.00013 0.00222 D14 -3.13555 0.00000 0.00000 0.00008 0.00008 -3.13547 D15 3.14027 -0.00000 0.00000 -0.00008 -0.00008 3.14020 D16 0.00263 -0.00000 0.00000 -0.00012 -0.00012 0.00251 D17 3.14074 0.00000 0.00000 0.00010 0.00010 3.14084 D18 -0.00063 0.00000 0.00000 0.00008 0.00008 -0.00055 D19 0.00021 -0.00000 0.00000 -0.00015 -0.00015 0.00006 D20 -3.14116 -0.00000 0.00000 -0.00018 -0.00018 -3.14134 D21 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D22 0.00070 -0.00000 0.00000 -0.00015 -0.00015 0.00055 D23 -0.00023 0.00000 0.00000 0.00014 0.00014 -0.00008 D24 3.14123 0.00000 0.00000 0.00011 0.00011 3.14133 D25 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D26 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D27 3.14129 0.00000 0.00000 0.00012 0.00012 3.14141 D28 -0.00025 0.00000 0.00000 0.00006 0.00006 -0.00019 D29 -0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00005 D30 3.14158 -0.00001 0.00000 -0.00010 -0.00010 3.14148 D31 3.14151 -0.00000 0.00000 0.00004 0.00004 3.14155 D32 -0.00006 -0.00000 0.00000 -0.00004 -0.00004 -0.00010 D33 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D34 -3.14147 -0.00000 0.00000 -0.00004 -0.00004 -3.14152 D35 3.14159 0.00001 0.00000 0.00009 0.00009 -3.14151 D36 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D37 -3.14022 -0.00004 0.00000 -0.00092 -0.00092 -3.14115 D38 -0.00094 0.00004 0.00000 0.00129 0.00129 0.00036 D39 0.00139 -0.00004 0.00000 -0.00100 -0.00100 0.00039 D40 3.14068 0.00004 0.00000 0.00121 0.00121 -3.14129 D41 0.00012 -0.00000 0.00000 -0.00008 -0.00008 0.00004 D42 -3.14134 -0.00000 0.00000 -0.00004 -0.00004 -3.14138 D43 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D44 0.00015 0.00000 0.00000 0.00002 0.00002 0.00016 D45 1.04078 -0.00004 0.00000 -0.00129 -0.00129 1.03949 D46 3.14118 -0.00003 0.00000 -0.00122 -0.00122 3.13996 D47 -1.04182 -0.00004 0.00000 -0.00129 -0.00129 -1.04312 D48 -2.10311 0.00004 0.00000 0.00092 0.00092 -2.10219 D49 -0.00272 0.00005 0.00000 0.00099 0.00099 -0.00173 D50 2.09747 0.00004 0.00000 0.00092 0.00092 2.09839 D51 0.00556 -0.00000 0.00000 0.00002 0.00002 0.00558 D52 -3.11695 -0.00000 0.00000 -0.00002 -0.00002 -3.11697 D53 -3.13361 0.00000 0.00000 0.00004 0.00004 -3.13356 D54 0.02707 0.00000 0.00000 0.00001 0.00001 0.02708 D55 -0.00557 0.00000 0.00000 -0.00001 -0.00001 -0.00558 D56 3.13356 -0.00000 0.00000 -0.00003 -0.00003 3.13354 D57 3.11694 0.00000 0.00000 0.00003 0.00003 3.11697 D58 -0.02711 -0.00000 0.00000 0.00001 0.00001 -0.02710 D59 -0.52011 -0.00000 0.00000 0.00002 0.00002 -0.52010 D60 1.56653 0.00000 0.00000 0.00002 0.00002 1.56655 D61 -2.63010 0.00000 0.00000 0.00002 0.00002 -2.63008 D62 2.64136 -0.00000 0.00000 -0.00002 -0.00002 2.64134 D63 -1.55518 -0.00000 0.00000 -0.00002 -0.00002 -1.55520 D64 0.53137 0.00000 0.00000 -0.00002 -0.00002 0.53136 D65 0.00180 -0.00000 0.00000 -0.00006 -0.00006 0.00174 D66 3.13955 -0.00000 0.00000 -0.00002 -0.00002 3.13953 D67 -3.13734 -0.00000 0.00000 -0.00005 -0.00005 -3.13739 D68 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002110 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-2.279726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000027 0.001485 -0.000034 2 6 0 0.000041 0.000531 1.402498 3 6 0 1.265128 0.000612 2.185814 4 6 0 1.262946 0.001612 3.588960 5 6 0 2.441359 0.000803 4.319654 6 6 0 3.683632 -0.001040 3.680962 7 6 0 3.699655 -0.002107 2.282867 8 6 0 2.523086 -0.001327 1.556919 9 1 0 2.593381 -0.002419 0.478358 10 1 0 4.657786 -0.003611 1.779112 11 6 0 4.981626 -0.001837 4.421130 12 8 0 6.039818 -0.002984 3.820093 13 6 0 4.961446 -0.001072 5.937480 14 1 0 4.438312 -0.880479 6.322027 15 1 0 5.987035 -0.003496 6.300065 16 1 0 4.443004 0.881657 6.320814 17 1 0 2.381023 0.001640 5.400570 18 1 0 0.329761 0.002868 4.134197 19 6 0 -1.180058 0.003047 -0.729651 20 6 0 -2.425025 0.001681 -0.100435 21 6 0 -2.434607 0.005598 1.294688 22 6 0 -1.256145 0.004034 2.026555 23 1 0 -1.332216 0.009243 3.105040 24 1 0 -3.382355 0.012301 1.822464 25 6 0 -3.705171 -0.028279 -0.893588 26 1 0 -3.584961 0.458962 -1.862904 27 1 0 -4.024485 -1.058147 -1.083313 28 1 0 -4.516350 0.470823 -0.360266 29 1 0 -1.128983 0.007697 -1.813217 30 1 0 0.931973 0.004641 -0.547898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402532 0.000000 3 C 2.525552 1.487961 0.000000 4 C 3.804713 2.524985 1.403149 0.000000 5 C 4.961835 3.803923 2.436553 1.386568 0.000000 6 C 5.207560 4.331310 2.843349 2.422436 1.396845 7 C 4.347287 3.802920 2.436463 2.764678 2.394121 8 C 2.964783 2.527767 1.406404 2.391057 2.763944 9 H 2.637112 2.753081 2.163255 3.383182 3.844304 10 H 4.985991 4.672948 3.416951 3.847144 3.371487 11 C 6.660558 5.824803 4.336934 3.810656 2.542294 12 O 7.146501 6.505665 5.046637 4.782463 3.632972 13 C 7.737555 6.721726 5.266666 4.381148 2.994696 14 H 7.774619 6.684026 5.287124 4.281436 2.962091 15 H 8.691118 7.735003 6.262866 5.446754 4.061264 16 H 7.776109 6.686265 5.288985 4.283722 2.964309 17 H 5.902175 4.653349 3.402923 2.128856 1.082600 18 H 4.147360 2.751527 2.161276 1.080795 2.119727 19 C 1.387424 2.436945 3.805112 4.961721 6.213707 20 C 2.427129 2.853025 4.340986 5.216585 6.574106 21 C 2.757492 2.437040 3.805545 4.351506 5.738074 22 C 2.384331 1.402663 2.526299 2.964276 4.350844 23 H 3.378818 2.161859 2.755221 2.639905 3.964243 24 H 3.842150 3.408389 4.661679 4.969853 6.336539 25 C 3.811537 4.359064 5.847001 6.691511 8.059687 26 H 4.065920 4.870857 6.334474 7.309870 8.645835 27 H 4.300350 4.847357 6.307786 7.135135 8.492383 28 H 4.554965 4.870966 6.334754 7.015470 8.398350 29 H 2.135962 3.408162 4.660908 5.908035 7.096442 30 H 1.081059 2.161610 2.753941 4.150078 5.096206 6 7 8 9 10 6 C 0.000000 7 C 1.398186 0.000000 8 C 2.420418 1.382503 0.000000 9 H 3.383094 2.116624 1.080850 0.000000 10 H 2.136823 1.082491 2.146233 2.440027 0.000000 11 C 1.494201 2.493114 3.774668 4.609682 2.661792 12 O 2.360291 2.799898 4.182028 4.800534 2.464877 13 C 2.593200 3.866305 5.013473 5.950610 4.169442 14 H 2.884126 4.199043 5.210303 6.190576 4.631970 15 H 3.487889 4.622768 5.873362 6.738632 4.712316 16 H 2.885242 4.199836 5.211568 6.191687 4.632158 17 H 2.157279 3.385096 3.846277 4.926793 4.277691 18 H 3.384360 3.844949 3.384236 4.299903 4.927298 19 C 6.565745 5.734710 4.352207 3.962090 6.354082 20 C 7.184334 6.572051 5.218298 5.051674 7.327955 21 C 6.567131 6.213351 4.964629 5.093832 7.108923 22 C 5.209461 4.962427 3.808303 4.149193 5.919110 23 H 5.048814 5.098610 4.154533 4.723336 6.135012 24 H 7.306324 7.096974 5.911424 6.125051 8.040273 25 C 8.690320 8.057419 6.693049 6.446290 8.779691 26 H 9.153059 8.394381 7.015361 6.623162 9.023365 27 H 9.123095 8.491686 7.138514 6.881099 9.202573 28 H 9.153901 8.643643 7.311101 7.174645 9.432221 29 H 7.303926 6.331963 4.969458 4.371202 6.811141 30 H 5.045286 3.958957 2.638547 1.952825 4.392803 11 12 13 14 15 11 C 0.000000 12 O 1.216971 0.000000 13 C 1.516485 2.376177 0.000000 14 H 2.163472 3.097498 1.093116 0.000000 15 H 2.131020 2.480533 1.087799 1.779922 0.000000 16 H 2.163209 3.096128 1.093132 1.762143 1.779876 17 H 2.778930 3.985563 2.635690 2.420673 3.716509 18 H 4.660708 5.718693 4.970347 4.737836 6.057703 19 C 8.030998 8.533863 9.064697 9.059408 10.039132 20 C 8.677732 9.328672 9.540250 9.440955 10.570202 21 C 8.048305 8.842716 8.732535 8.561326 9.796833 22 C 6.681602 7.513182 7.345325 7.187509 8.409910 23 H 6.449559 7.406641 6.901667 6.666304 7.986225 24 H 8.758392 9.631620 9.303362 9.066750 10.384345 25 C 10.183681 10.825167 11.035147 10.913646 12.070133 26 H 10.634276 11.186877 11.580099 11.539502 12.588528 27 H 10.607767 11.244864 11.452332 11.246759 12.484274 28 H 10.644093 11.363652 11.389158 11.254557 12.446128 29 H 8.729646 9.117346 9.857318 9.897769 10.791811 30 H 6.410223 6.720824 7.635235 7.763615 8.511657 16 17 18 19 20 16 H 0.000000 17 H 2.423437 0.000000 18 H 4.740499 2.410680 0.000000 19 C 9.060897 7.089494 5.092797 0.000000 20 C 9.443337 7.304735 5.051827 1.394940 0.000000 21 C 8.563350 6.328395 3.962898 2.381564 1.395161 22 C 7.189658 4.961146 2.637661 2.757257 2.427009 23 H 6.667494 4.365508 1.954834 3.837713 3.386643 24 H 9.067920 6.783766 4.373100 3.370977 2.148053 25 C 10.921004 8.755517 6.446726 2.530622 1.506241 26 H 11.471710 9.410641 7.176231 2.697346 2.158902 27 H 11.414128 9.175752 6.878054 3.056464 2.155820 28 H 11.183723 8.998952 6.626008 3.389116 2.158993 29 H 9.898147 8.022400 6.123700 1.084779 2.147879 30 H 7.763743 6.122420 4.720665 2.119838 3.386690 21 22 23 24 25 21 C 0.000000 22 C 1.387230 0.000000 23 H 2.119588 1.081176 0.000000 24 H 1.084812 2.135999 2.418280 0.000000 25 C 2.530618 3.811300 4.649876 2.735470 0.000000 26 H 3.391053 4.556121 5.473351 3.717861 1.091526 27 H 3.051910 4.296885 5.092144 3.162551 1.094799 28 H 2.699808 4.067401 4.728648 2.502099 1.091580 29 H 3.371013 3.841879 4.922454 4.277368 2.735646 30 H 3.837836 3.378708 4.297735 4.922611 4.650128 26 27 28 29 30 26 H 0.000000 27 H 1.761410 0.000000 28 H 1.767922 1.761385 0.000000 29 H 2.497586 3.170602 3.714810 0.000000 30 H 4.726345 5.097320 5.471450 2.418384 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229702 -1.187061 -0.006367 2 6 0 -1.475311 -0.004698 -0.003666 3 6 0 0.012514 -0.024794 -0.002588 4 6 0 0.765386 1.159270 -0.001840 5 6 0 2.151838 1.141430 0.000050 6 6 0 2.855574 -0.065189 0.001276 7 6 0 2.117087 -1.252440 0.000604 8 6 0 0.734742 -1.231591 -0.001250 9 1 0 0.213876 -2.178657 -0.001492 10 1 0 2.653861 -2.192471 0.001619 11 6 0 4.347931 -0.139361 0.003183 12 8 0 4.916736 -1.215223 0.003735 13 6 0 5.146520 1.149818 0.004304 14 1 0 4.911643 1.754525 0.884114 15 1 0 6.206141 0.903849 0.007329 16 1 0 4.916342 1.752692 -0.878022 17 1 0 2.682367 2.085125 0.000550 18 1 0 0.271954 2.120853 -0.002552 19 6 0 -3.616984 -1.167414 -0.009009 20 6 0 -4.328089 0.032663 -0.007039 21 6 0 -3.585770 1.213946 -0.009220 22 6 0 -2.198645 1.197068 -0.006574 23 1 0 -1.682687 2.147181 -0.010450 24 1 0 -4.100866 2.168648 -0.015403 25 6 0 -5.833924 0.052537 0.021747 26 1 0 -6.253564 -0.828806 -0.466684 27 1 0 -6.205979 0.063342 1.051332 28 1 0 -6.230518 0.938937 -0.476807 29 1 0 -4.156740 -2.108356 -0.015001 30 1 0 -1.738723 -2.150189 -0.010071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433976 0.2019158 0.1856703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3112997658 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199117/Gau-1598185.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000005 0.000001 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. SCF Done: E(RB3LYP) = -655.456381019 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0043 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 -0.000003370 -0.000003520 -0.000003085 2 6 0.000001982 0.000002218 0.000001306 3 6 -0.000001674 0.000009988 -0.000002461 4 6 0.000003490 -0.000004620 0.000003972 5 6 -0.000004313 0.000000537 -0.000000869 6 6 0.000001008 0.000005894 -0.000001760 7 6 0.000001054 -0.000001137 0.000002302 8 6 -0.000002832 -0.000003248 -0.000000454 9 1 -0.000000298 -0.000001611 -0.000001242 10 1 -0.000000102 0.000000762 -0.000000477 11 6 0.000003264 -0.000004762 -0.000001921 12 8 -0.000001935 -0.000002709 0.000000790 13 6 -0.000000225 -0.000003593 0.000001464 14 1 0.000002017 0.000000668 -0.000003920 15 1 -0.000000059 0.000005098 -0.000000416 16 1 -0.000001843 0.000000938 0.000002986 17 1 0.000000414 -0.000000339 0.000000110 18 1 0.000000341 0.000000755 -0.000000277 19 6 0.000003324 -0.000000234 0.000000958 20 6 -0.000000933 0.000003429 0.000001600 21 6 -0.000000976 -0.000000058 -0.000001414 22 6 0.000001302 -0.000002476 0.000001386 23 1 -0.000000817 -0.000000544 -0.000000611 24 1 -0.000000034 0.000000439 0.000000036 25 6 0.000000051 -0.000002189 0.000000834 26 1 -0.000000098 0.000000016 -0.000000013 27 1 -0.000000790 0.000000176 -0.000000370 28 1 0.000000324 0.000000238 0.000000256 29 1 -0.000000210 -0.000000024 0.000000150 30 1 0.000001942 -0.000000094 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009988 RMS 0.000002283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004825 RMS 0.000001345 Search for a saddle point. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00518 0.00592 0.00683 0.00871 0.01538 Eigenvalues --- 0.01694 0.01738 0.01991 0.02059 0.02110 Eigenvalues --- 0.02121 0.02135 0.02152 0.02163 0.02176 Eigenvalues --- 0.02188 0.02189 0.02209 0.02212 0.02214 Eigenvalues --- 0.02228 0.02591 0.03567 0.07083 0.07185 Eigenvalues --- 0.07187 0.07384 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16221 0.21999 0.22000 0.22946 0.22949 Eigenvalues --- 0.23999 0.24009 0.24990 0.24997 0.25000 Eigenvalues --- 0.25000 0.25003 0.25067 0.30708 0.31731 Eigenvalues --- 0.32994 0.33679 0.34264 0.34454 0.34460 Eigenvalues --- 0.34631 0.34637 0.35068 0.35419 0.35423 Eigenvalues --- 0.35683 0.35695 0.35853 0.35869 0.35893 Eigenvalues --- 0.35900 0.41702 0.42074 0.42190 0.42199 Eigenvalues --- 0.45390 0.45539 0.45695 0.45907 0.46848 Eigenvalues --- 0.46866 0.47786 0.48342 0.96738 Eigenvectors required to have negative eigenvalues: D10 D9 D12 D11 D50 1 -0.44229 -0.43772 -0.43383 -0.42926 -0.19257 D48 D47 D45 D49 D46 1 -0.19254 -0.18772 -0.18770 -0.16329 -0.15845 RFO step: Lambda0=7.068005530D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016078 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 2.65040 0.00000 0.00000 0.00000 0.00000 2.65040 R2 2.62185 -0.00000 0.00000 -0.00001 -0.00001 2.62184 R3 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R4 2.81184 -0.00000 0.00000 -0.00001 -0.00001 2.81183 R5 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R6 2.65157 0.00000 0.00000 0.00001 0.00001 2.65157 R7 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65771 R8 2.62023 -0.00000 0.00000 -0.00001 -0.00001 2.62023 R9 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R10 2.63965 0.00000 0.00000 0.00000 0.00000 2.63966 R11 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R12 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R13 2.82363 0.00000 0.00000 0.00000 0.00000 2.82363 R14 2.61255 0.00000 0.00000 0.00000 0.00000 2.61256 R15 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.29974 -0.00000 0.00000 -0.00000 -0.00000 2.29974 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.06569 -0.00000 0.00000 -0.00001 -0.00001 2.06568 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06572 0.00000 0.00000 0.00001 0.00001 2.06573 R22 2.63605 0.00000 0.00000 0.00000 0.00000 2.63606 R23 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R26 2.62148 0.00000 0.00000 0.00000 0.00000 2.62149 R27 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R28 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R29 2.06268 0.00000 0.00000 0.00000 0.00000 2.06269 R30 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 R31 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 A1 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A2 2.10224 -0.00000 0.00000 -0.00001 -0.00001 2.10222 A3 2.05638 0.00000 0.00000 0.00001 0.00001 2.05640 A4 2.12521 -0.00000 0.00000 -0.00002 -0.00002 2.12519 A5 2.03186 0.00000 0.00000 0.00000 0.00000 2.03186 A6 2.12611 0.00000 0.00000 0.00002 0.00002 2.12613 A7 2.12364 0.00000 0.00000 0.00002 0.00002 2.12366 A8 2.12359 -0.00000 0.00000 -0.00002 -0.00002 2.12358 A9 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 A10 2.12428 -0.00000 0.00000 -0.00000 -0.00000 2.12428 A11 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A13 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A14 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 A15 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A16 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 A17 2.14845 -0.00000 0.00000 0.00000 0.00000 2.14845 A18 2.07759 0.00000 0.00000 -0.00000 -0.00000 2.07759 A19 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A20 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 A21 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A22 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A23 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A24 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 A25 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A26 2.07574 -0.00000 0.00000 -0.00001 -0.00001 2.07573 A27 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A28 1.93662 -0.00000 0.00000 -0.00003 -0.00003 1.93659 A29 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A30 1.93624 0.00000 0.00000 0.00002 0.00002 1.93626 A31 1.90938 0.00000 0.00000 0.00002 0.00002 1.90940 A32 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A33 1.90929 -0.00000 0.00000 -0.00002 -0.00002 1.90927 A34 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A35 2.07744 0.00000 0.00000 0.00000 0.00000 2.07745 A36 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A37 2.04562 0.00000 0.00000 0.00000 0.00000 2.04563 A38 2.11884 0.00000 0.00000 0.00000 0.00000 2.11884 A39 2.11856 -0.00000 0.00000 -0.00000 -0.00000 2.11856 A40 2.11966 0.00000 0.00000 0.00000 0.00000 2.11967 A41 2.08578 -0.00000 0.00000 -0.00000 -0.00000 2.08578 A42 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A43 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A44 2.10229 0.00000 0.00000 0.00001 0.00001 2.10230 A45 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A46 1.94458 -0.00000 0.00000 -0.00000 -0.00000 1.94458 A47 1.93676 0.00000 0.00000 0.00001 0.00001 1.93677 A48 1.94465 -0.00000 0.00000 -0.00001 -0.00001 1.94465 A49 1.87354 -0.00000 0.00000 -0.00000 -0.00000 1.87354 A50 1.88769 0.00000 0.00000 -0.00000 -0.00000 1.88769 A51 1.87343 -0.00000 0.00000 0.00000 0.00000 1.87343 D1 -3.14020 0.00000 0.00000 0.00004 0.00004 -3.14017 D2 -0.00222 0.00000 0.00000 0.00004 0.00004 -0.00218 D3 -0.00250 -0.00000 0.00000 -0.00001 -0.00001 -0.00251 D4 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D6 3.13742 -0.00000 0.00000 -0.00002 -0.00002 3.13740 D7 -3.13954 0.00000 0.00000 0.00003 0.00003 -3.13950 D8 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D9 3.13996 0.00000 0.00000 -0.00023 -0.00023 3.13972 D10 -0.00249 -0.00000 0.00000 -0.00031 -0.00031 -0.00280 D11 0.00217 0.00000 0.00000 -0.00023 -0.00023 0.00193 D12 -3.14027 -0.00000 0.00000 -0.00031 -0.00031 -3.14059 D13 0.00222 -0.00000 0.00000 -0.00004 -0.00004 0.00218 D14 -3.13547 -0.00000 0.00000 -0.00003 -0.00003 -3.13550 D15 3.14020 -0.00000 0.00000 -0.00004 -0.00004 3.14016 D16 0.00251 -0.00000 0.00000 -0.00003 -0.00003 0.00248 D17 3.14084 -0.00000 0.00000 -0.00003 -0.00003 3.14081 D18 -0.00055 -0.00000 0.00000 -0.00007 -0.00007 -0.00062 D19 0.00006 0.00000 0.00000 0.00004 0.00004 0.00010 D20 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D21 -3.14087 0.00000 0.00000 0.00002 0.00002 -3.14085 D22 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D23 -0.00008 -0.00000 0.00000 -0.00006 -0.00006 -0.00014 D24 3.14133 -0.00000 0.00000 -0.00007 -0.00007 3.14127 D25 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D28 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D29 -0.00005 -0.00000 0.00000 -0.00003 -0.00003 -0.00008 D30 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 D31 3.14155 -0.00000 0.00000 -0.00003 -0.00003 3.14152 D32 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D33 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D34 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14150 D35 -3.14151 -0.00000 0.00000 -0.00003 -0.00003 -3.14154 D36 0.00013 -0.00000 0.00000 -0.00003 -0.00003 0.00011 D37 -3.14115 0.00000 0.00000 0.00009 0.00009 -3.14105 D38 0.00036 -0.00000 0.00000 0.00010 0.00010 0.00046 D39 0.00039 0.00000 0.00000 0.00013 0.00013 0.00052 D40 -3.14129 0.00000 0.00000 0.00015 0.00015 -3.14115 D41 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D42 -3.14138 0.00000 0.00000 0.00004 0.00004 -3.14134 D43 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D44 0.00016 0.00000 0.00000 0.00004 0.00004 0.00020 D45 1.03949 0.00000 0.00000 0.00014 0.00014 1.03963 D46 3.13996 0.00000 0.00000 0.00015 0.00015 3.14011 D47 -1.04312 0.00000 0.00000 0.00014 0.00014 -1.04298 D48 -2.10219 0.00000 0.00000 0.00015 0.00015 -2.10204 D49 -0.00173 0.00000 0.00000 0.00016 0.00016 -0.00157 D50 2.09839 0.00000 0.00000 0.00015 0.00015 2.09853 D51 0.00558 -0.00000 0.00000 -0.00002 -0.00002 0.00556 D52 -3.11697 0.00000 0.00000 0.00002 0.00002 -3.11695 D53 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13357 D54 0.02708 0.00000 0.00000 0.00003 0.00003 0.02710 D55 -0.00558 0.00000 0.00000 0.00002 0.00002 -0.00556 D56 3.13354 0.00000 0.00000 0.00002 0.00002 3.13355 D57 3.11697 -0.00000 0.00000 -0.00002 -0.00002 3.11695 D58 -0.02710 -0.00000 0.00000 -0.00002 -0.00002 -0.02712 D59 -0.52010 -0.00000 0.00000 -0.00002 -0.00002 -0.52012 D60 1.56655 -0.00000 0.00000 -0.00002 -0.00002 1.56653 D61 -2.63008 -0.00000 0.00000 -0.00002 -0.00002 -2.63009 D62 2.64134 0.00000 0.00000 0.00002 0.00002 2.64135 D63 -1.55520 0.00000 0.00000 0.00002 0.00002 -1.55518 D64 0.53136 0.00000 0.00000 0.00002 0.00002 0.53138 D65 0.00174 0.00000 0.00000 0.00001 0.00001 0.00175 D66 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D67 -3.13739 0.00000 0.00000 0.00001 0.00001 -3.13738 D68 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.325636D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4027 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3982 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4942 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3825 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,12) 1.217 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3949 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5062 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3872 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0812 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.7281 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.4494 -DE/DX = 0.0 ! ! A3 A(19,1,30) 117.8221 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7656 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.4168 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.8173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6759 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.673 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.6511 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7125 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.3858 -DE/DX = 0.0 ! ! A12 A(5,4,18) 117.9017 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9893 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6067 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4041 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8658 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0973 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.0369 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.0181 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3907 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.5912 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.7633 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2909 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9458 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7106 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9311 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3584 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9603 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7078 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9383 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3994 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4163 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.394 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.46 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0288 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5111 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.2057 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.4004 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3847 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4479 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5062 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0458 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.7407 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.4526 -DE/DX = 0.0 ! ! A45 A(21,22,23) 117.8063 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4164 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9682 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4204 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3458 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1567 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3397 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9205 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1274 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.1433 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.6498 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.0994 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.7609 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.8821 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0219 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 179.9062 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.1425 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 0.1243 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -179.9244 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1272 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.6493 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.9201 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.1436 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.957 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -0.0317 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.0034 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -179.9854 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9585 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0315 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0048 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.9851 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -180.0 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.9895 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0111 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0031 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9936 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.9975 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.0058 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0016 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.9956 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9952 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0076 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9744 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0204 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0223 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9829 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0024 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -179.9878 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -180.0004 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0094 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.5585 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9063 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7661 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.4467 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.099 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2287 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3197 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.589 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.5399 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.5514 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3199 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5384 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.589 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5527 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -29.7993 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.7566 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.6924 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.3376 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.1065 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.4445 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.0997 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8819 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7592 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000027 0.001485 -0.000034 2 6 0 0.000041 0.000531 1.402498 3 6 0 1.265128 0.000612 2.185814 4 6 0 1.262946 0.001612 3.588960 5 6 0 2.441359 0.000803 4.319654 6 6 0 3.683632 -0.001040 3.680962 7 6 0 3.699655 -0.002107 2.282867 8 6 0 2.523086 -0.001327 1.556919 9 1 0 2.593381 -0.002419 0.478358 10 1 0 4.657786 -0.003611 1.779112 11 6 0 4.981626 -0.001837 4.421130 12 8 0 6.039818 -0.002984 3.820093 13 6 0 4.961446 -0.001072 5.937480 14 1 0 4.438312 -0.880479 6.322027 15 1 0 5.987035 -0.003496 6.300065 16 1 0 4.443004 0.881657 6.320814 17 1 0 2.381023 0.001640 5.400570 18 1 0 0.329761 0.002868 4.134197 19 6 0 -1.180058 0.003047 -0.729651 20 6 0 -2.425025 0.001681 -0.100435 21 6 0 -2.434607 0.005598 1.294688 22 6 0 -1.256145 0.004034 2.026555 23 1 0 -1.332216 0.009243 3.105040 24 1 0 -3.382355 0.012301 1.822464 25 6 0 -3.705171 -0.028279 -0.893588 26 1 0 -3.584961 0.458962 -1.862904 27 1 0 -4.024485 -1.058147 -1.083313 28 1 0 -4.516350 0.470823 -0.360266 29 1 0 -1.128983 0.007697 -1.813217 30 1 0 0.931973 0.004641 -0.547898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402532 0.000000 3 C 2.525552 1.487961 0.000000 4 C 3.804713 2.524985 1.403149 0.000000 5 C 4.961835 3.803923 2.436553 1.386568 0.000000 6 C 5.207560 4.331310 2.843349 2.422436 1.396845 7 C 4.347287 3.802920 2.436463 2.764678 2.394121 8 C 2.964783 2.527767 1.406404 2.391057 2.763944 9 H 2.637112 2.753081 2.163255 3.383182 3.844304 10 H 4.985991 4.672948 3.416951 3.847144 3.371487 11 C 6.660558 5.824803 4.336934 3.810656 2.542294 12 O 7.146501 6.505665 5.046637 4.782463 3.632972 13 C 7.737555 6.721726 5.266666 4.381148 2.994696 14 H 7.774619 6.684026 5.287124 4.281436 2.962091 15 H 8.691118 7.735003 6.262866 5.446754 4.061264 16 H 7.776109 6.686265 5.288985 4.283722 2.964309 17 H 5.902175 4.653349 3.402923 2.128856 1.082600 18 H 4.147360 2.751527 2.161276 1.080795 2.119727 19 C 1.387424 2.436945 3.805112 4.961721 6.213707 20 C 2.427129 2.853025 4.340986 5.216585 6.574106 21 C 2.757492 2.437040 3.805545 4.351506 5.738074 22 C 2.384331 1.402663 2.526299 2.964276 4.350844 23 H 3.378818 2.161859 2.755221 2.639905 3.964243 24 H 3.842150 3.408389 4.661679 4.969853 6.336539 25 C 3.811537 4.359064 5.847001 6.691511 8.059687 26 H 4.065920 4.870857 6.334474 7.309870 8.645835 27 H 4.300350 4.847357 6.307786 7.135135 8.492383 28 H 4.554965 4.870966 6.334754 7.015470 8.398350 29 H 2.135962 3.408162 4.660908 5.908035 7.096442 30 H 1.081059 2.161610 2.753941 4.150078 5.096206 6 7 8 9 10 6 C 0.000000 7 C 1.398186 0.000000 8 C 2.420418 1.382503 0.000000 9 H 3.383094 2.116624 1.080850 0.000000 10 H 2.136823 1.082491 2.146233 2.440027 0.000000 11 C 1.494201 2.493114 3.774668 4.609682 2.661792 12 O 2.360291 2.799898 4.182028 4.800534 2.464877 13 C 2.593200 3.866305 5.013473 5.950610 4.169442 14 H 2.884126 4.199043 5.210303 6.190576 4.631970 15 H 3.487889 4.622768 5.873362 6.738632 4.712316 16 H 2.885242 4.199836 5.211568 6.191687 4.632158 17 H 2.157279 3.385096 3.846277 4.926793 4.277691 18 H 3.384360 3.844949 3.384236 4.299903 4.927298 19 C 6.565745 5.734710 4.352207 3.962090 6.354082 20 C 7.184334 6.572051 5.218298 5.051674 7.327955 21 C 6.567131 6.213351 4.964629 5.093832 7.108923 22 C 5.209461 4.962427 3.808303 4.149193 5.919110 23 H 5.048814 5.098610 4.154533 4.723336 6.135012 24 H 7.306324 7.096974 5.911424 6.125051 8.040273 25 C 8.690320 8.057419 6.693049 6.446290 8.779691 26 H 9.153059 8.394381 7.015361 6.623162 9.023365 27 H 9.123095 8.491686 7.138514 6.881099 9.202573 28 H 9.153901 8.643643 7.311101 7.174645 9.432221 29 H 7.303926 6.331963 4.969458 4.371202 6.811141 30 H 5.045286 3.958957 2.638547 1.952825 4.392803 11 12 13 14 15 11 C 0.000000 12 O 1.216971 0.000000 13 C 1.516485 2.376177 0.000000 14 H 2.163472 3.097498 1.093116 0.000000 15 H 2.131020 2.480533 1.087799 1.779922 0.000000 16 H 2.163209 3.096128 1.093132 1.762143 1.779876 17 H 2.778930 3.985563 2.635690 2.420673 3.716509 18 H 4.660708 5.718693 4.970347 4.737836 6.057703 19 C 8.030998 8.533863 9.064697 9.059408 10.039132 20 C 8.677732 9.328672 9.540250 9.440955 10.570202 21 C 8.048305 8.842716 8.732535 8.561326 9.796833 22 C 6.681602 7.513182 7.345325 7.187509 8.409910 23 H 6.449559 7.406641 6.901667 6.666304 7.986225 24 H 8.758392 9.631620 9.303362 9.066750 10.384345 25 C 10.183681 10.825167 11.035147 10.913646 12.070133 26 H 10.634276 11.186877 11.580099 11.539502 12.588528 27 H 10.607767 11.244864 11.452332 11.246759 12.484274 28 H 10.644093 11.363652 11.389158 11.254557 12.446128 29 H 8.729646 9.117346 9.857318 9.897769 10.791811 30 H 6.410223 6.720824 7.635235 7.763615 8.511657 16 17 18 19 20 16 H 0.000000 17 H 2.423437 0.000000 18 H 4.740499 2.410680 0.000000 19 C 9.060897 7.089494 5.092797 0.000000 20 C 9.443337 7.304735 5.051827 1.394940 0.000000 21 C 8.563350 6.328395 3.962898 2.381564 1.395161 22 C 7.189658 4.961146 2.637661 2.757257 2.427009 23 H 6.667494 4.365508 1.954834 3.837713 3.386643 24 H 9.067920 6.783766 4.373100 3.370977 2.148053 25 C 10.921004 8.755517 6.446726 2.530622 1.506241 26 H 11.471710 9.410641 7.176231 2.697346 2.158902 27 H 11.414128 9.175752 6.878054 3.056464 2.155820 28 H 11.183723 8.998952 6.626008 3.389116 2.158993 29 H 9.898147 8.022400 6.123700 1.084779 2.147879 30 H 7.763743 6.122420 4.720665 2.119838 3.386690 21 22 23 24 25 21 C 0.000000 22 C 1.387230 0.000000 23 H 2.119588 1.081176 0.000000 24 H 1.084812 2.135999 2.418280 0.000000 25 C 2.530618 3.811300 4.649876 2.735470 0.000000 26 H 3.391053 4.556121 5.473351 3.717861 1.091526 27 H 3.051910 4.296885 5.092144 3.162551 1.094799 28 H 2.699808 4.067401 4.728648 2.502099 1.091580 29 H 3.371013 3.841879 4.922454 4.277368 2.735646 30 H 3.837836 3.378708 4.297735 4.922611 4.650128 26 27 28 29 30 26 H 0.000000 27 H 1.761410 0.000000 28 H 1.767922 1.761385 0.000000 29 H 2.497586 3.170602 3.714810 0.000000 30 H 4.726345 5.097320 5.471450 2.418384 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229702 -1.187061 -0.006367 2 6 0 -1.475311 -0.004698 -0.003666 3 6 0 0.012514 -0.024794 -0.002588 4 6 0 0.765386 1.159270 -0.001840 5 6 0 2.151838 1.141430 0.000050 6 6 0 2.855574 -0.065189 0.001276 7 6 0 2.117087 -1.252440 0.000604 8 6 0 0.734742 -1.231591 -0.001250 9 1 0 0.213876 -2.178657 -0.001492 10 1 0 2.653861 -2.192471 0.001619 11 6 0 4.347931 -0.139361 0.003183 12 8 0 4.916736 -1.215223 0.003735 13 6 0 5.146520 1.149818 0.004304 14 1 0 4.911643 1.754525 0.884114 15 1 0 6.206141 0.903849 0.007329 16 1 0 4.916342 1.752692 -0.878022 17 1 0 2.682367 2.085125 0.000550 18 1 0 0.271954 2.120853 -0.002552 19 6 0 -3.616984 -1.167414 -0.009009 20 6 0 -4.328089 0.032663 -0.007039 21 6 0 -3.585770 1.213946 -0.009220 22 6 0 -2.198645 1.197068 -0.006574 23 1 0 -1.682687 2.147181 -0.010450 24 1 0 -4.100866 2.168648 -0.015403 25 6 0 -5.833924 0.052537 0.021747 26 1 0 -6.253564 -0.828806 -0.466684 27 1 0 -6.205979 0.063342 1.051332 28 1 0 -6.230518 0.938937 -0.476807 29 1 0 -4.156740 -2.108356 -0.015001 30 1 0 -1.738723 -2.150189 -0.010071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433976 0.2019158 0.1856703 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11005 -10.26247 -10.20407 -10.19594 -10.19241 Alpha occ. eigenvalues -- -10.19068 -10.18771 -10.18565 -10.18393 -10.18388 Alpha occ. eigenvalues -- -10.18352 -10.18308 -10.18038 -10.18015 -10.17612 Alpha occ. eigenvalues -- -10.17456 -1.04406 -0.88535 -0.86625 -0.80667 Alpha occ. eigenvalues -- -0.77123 -0.76519 -0.75613 -0.73903 -0.69800 Alpha occ. eigenvalues -- -0.64011 -0.63594 -0.60245 -0.59318 -0.56459 Alpha occ. eigenvalues -- -0.53433 -0.49412 -0.48850 -0.47867 -0.45835 Alpha occ. eigenvalues -- -0.44979 -0.44965 -0.44540 -0.44232 -0.43255 Alpha occ. eigenvalues -- -0.42495 -0.42304 -0.40192 -0.39884 -0.39670 Alpha occ. eigenvalues -- -0.37882 -0.37476 -0.36452 -0.35754 -0.35600 Alpha occ. eigenvalues -- -0.33936 -0.29248 -0.27206 -0.26517 -0.25725 Alpha occ. eigenvalues -- -0.23325 Alpha virt. eigenvalues -- -0.07720 -0.03543 -0.02080 -0.01157 -0.00470 Alpha virt. eigenvalues -- 0.00294 0.01240 0.01571 0.03096 0.03166 Alpha virt. eigenvalues -- 0.03507 0.04034 0.04179 0.04846 0.05168 Alpha virt. eigenvalues -- 0.05423 0.06081 0.06717 0.06898 0.07369 Alpha virt. eigenvalues -- 0.08215 0.08547 0.08861 0.09081 0.09359 Alpha virt. eigenvalues -- 0.10989 0.11081 0.11360 0.12127 0.12297 Alpha virt. eigenvalues -- 0.12683 0.13453 0.13928 0.13959 0.14358 Alpha virt. eigenvalues -- 0.14511 0.14890 0.15314 0.15571 0.15808 Alpha virt. eigenvalues -- 0.16144 0.16984 0.17458 0.17953 0.18240 Alpha virt. eigenvalues -- 0.18588 0.18976 0.19439 0.19826 0.19878 Alpha virt. eigenvalues -- 0.20200 0.20398 0.20725 0.21430 0.21565 Alpha virt. eigenvalues -- 0.21942 0.22393 0.22738 0.22911 0.23285 Alpha virt. eigenvalues -- 0.23541 0.23732 0.24301 0.24623 0.25013 Alpha virt. eigenvalues -- 0.25656 0.26306 0.27163 0.27488 0.27993 Alpha virt. eigenvalues -- 0.28440 0.28774 0.29354 0.29727 0.30736 Alpha virt. eigenvalues -- 0.31044 0.31603 0.32467 0.33148 0.33391 Alpha virt. eigenvalues -- 0.34022 0.34535 0.34845 0.35368 0.37073 Alpha virt. eigenvalues -- 0.37782 0.38468 0.40499 0.40728 0.41149 Alpha virt. eigenvalues -- 0.41794 0.42569 0.44649 0.44866 0.45452 Alpha virt. eigenvalues -- 0.45996 0.46252 0.47030 0.48306 0.50185 Alpha virt. eigenvalues -- 0.50228 0.50918 0.51327 0.51765 0.51912 Alpha virt. eigenvalues -- 0.52616 0.52715 0.53555 0.53955 0.54365 Alpha virt. eigenvalues -- 0.54885 0.55055 0.55575 0.55867 0.56167 Alpha virt. eigenvalues -- 0.56678 0.56731 0.58131 0.59117 0.59634 Alpha virt. eigenvalues -- 0.60047 0.60390 0.60877 0.61094 0.62202 Alpha virt. eigenvalues -- 0.63156 0.63609 0.64407 0.64995 0.65821 Alpha virt. eigenvalues -- 0.66329 0.66715 0.66978 0.67355 0.67897 Alpha virt. eigenvalues -- 0.68177 0.68954 0.69142 0.70312 0.70437 Alpha virt. eigenvalues -- 0.71344 0.71733 0.71928 0.72605 0.73819 Alpha virt. eigenvalues -- 0.74543 0.75452 0.76287 0.76848 0.77134 Alpha virt. eigenvalues -- 0.78181 0.79367 0.80087 0.80256 0.80912 Alpha virt. eigenvalues -- 0.81196 0.81379 0.82481 0.82988 0.83302 Alpha virt. eigenvalues -- 0.83840 0.84860 0.85295 0.85630 0.87403 Alpha virt. eigenvalues -- 0.87786 0.88262 0.88619 0.90034 0.91266 Alpha virt. eigenvalues -- 0.93379 0.94161 0.94531 0.96806 0.97756 Alpha virt. eigenvalues -- 0.99565 1.00167 1.00750 1.02138 1.04190 Alpha virt. eigenvalues -- 1.04389 1.05222 1.05773 1.07912 1.08620 Alpha virt. eigenvalues -- 1.09270 1.10164 1.10665 1.11743 1.12866 Alpha virt. eigenvalues -- 1.13046 1.13246 1.14035 1.16888 1.17074 Alpha virt. eigenvalues -- 1.17468 1.19595 1.20206 1.21375 1.21661 Alpha virt. eigenvalues -- 1.23037 1.23623 1.24331 1.24567 1.27144 Alpha virt. eigenvalues -- 1.27851 1.28310 1.28919 1.30455 1.30637 Alpha virt. eigenvalues -- 1.31259 1.31799 1.33430 1.33622 1.34095 Alpha virt. eigenvalues -- 1.35459 1.37310 1.37698 1.38317 1.38610 Alpha virt. eigenvalues -- 1.40945 1.41878 1.42280 1.43470 1.44728 Alpha virt. eigenvalues -- 1.45240 1.48308 1.49719 1.50701 1.52729 Alpha virt. eigenvalues -- 1.55700 1.57253 1.57552 1.59928 1.61379 Alpha virt. eigenvalues -- 1.64471 1.65945 1.66471 1.69816 1.70554 Alpha virt. eigenvalues -- 1.71651 1.72320 1.73140 1.74015 1.75530 Alpha virt. eigenvalues -- 1.77151 1.77374 1.78584 1.79118 1.81425 Alpha virt. eigenvalues -- 1.81677 1.82308 1.83760 1.84782 1.86187 Alpha virt. eigenvalues -- 1.88004 1.90252 1.93125 1.95811 1.97113 Alpha virt. eigenvalues -- 1.97865 1.99679 2.03410 2.04284 2.06534 Alpha virt. eigenvalues -- 2.07722 2.14650 2.17406 2.20313 2.22374 Alpha virt. eigenvalues -- 2.23540 2.24078 2.25317 2.28348 2.31055 Alpha virt. eigenvalues -- 2.33752 2.34778 2.35023 2.36670 2.36729 Alpha virt. eigenvalues -- 2.37998 2.39165 2.42180 2.46410 2.49371 Alpha virt. eigenvalues -- 2.51273 2.55570 2.58522 2.61700 2.62241 Alpha virt. eigenvalues -- 2.64075 2.64619 2.65542 2.66236 2.68102 Alpha virt. eigenvalues -- 2.68607 2.70878 2.71600 2.72734 2.75068 Alpha virt. eigenvalues -- 2.76042 2.76109 2.77080 2.78180 2.78422 Alpha virt. eigenvalues -- 2.78796 2.79852 2.80809 2.86824 2.87488 Alpha virt. eigenvalues -- 2.88345 2.88822 2.90970 2.92191 2.92922 Alpha virt. eigenvalues -- 2.94082 2.95482 2.98242 2.99555 3.02236 Alpha virt. eigenvalues -- 3.04407 3.04973 3.07524 3.09030 3.09922 Alpha virt. eigenvalues -- 3.10413 3.12173 3.13572 3.13710 3.14782 Alpha virt. eigenvalues -- 3.15721 3.15791 3.16962 3.19157 3.21347 Alpha virt. eigenvalues -- 3.21599 3.24227 3.27280 3.28611 3.29606 Alpha virt. eigenvalues -- 3.30423 3.31251 3.32436 3.33779 3.34507 Alpha virt. eigenvalues -- 3.34652 3.36006 3.36623 3.37170 3.38047 Alpha virt. eigenvalues -- 3.38849 3.41256 3.43673 3.44868 3.45945 Alpha virt. eigenvalues -- 3.46335 3.47287 3.48628 3.49014 3.50326 Alpha virt. eigenvalues -- 3.51998 3.52795 3.53787 3.54959 3.55359 Alpha virt. eigenvalues -- 3.55777 3.56229 3.57029 3.57666 3.58201 Alpha virt. eigenvalues -- 3.59255 3.60956 3.61351 3.63121 3.64037 Alpha virt. eigenvalues -- 3.64979 3.65376 3.66287 3.67105 3.67573 Alpha virt. eigenvalues -- 3.68643 3.70474 3.72461 3.73015 3.75149 Alpha virt. eigenvalues -- 3.76858 3.77697 3.78773 3.79485 3.80124 Alpha virt. eigenvalues -- 3.82678 3.82884 3.83652 3.84559 3.87438 Alpha virt. eigenvalues -- 3.90016 3.90660 3.92180 3.94400 3.99084 Alpha virt. eigenvalues -- 4.00208 4.02248 4.05481 4.06823 4.08189 Alpha virt. eigenvalues -- 4.09618 4.11864 4.14051 4.15344 4.17109 Alpha virt. eigenvalues -- 4.17937 4.19584 4.22170 4.26249 4.27640 Alpha virt. eigenvalues -- 4.30331 4.31464 4.38399 4.47268 4.55892 Alpha virt. eigenvalues -- 4.56781 4.67480 4.67709 4.73601 4.81581 Alpha virt. eigenvalues -- 4.83376 4.86567 5.08502 5.18700 5.30038 Alpha virt. eigenvalues -- 5.32361 5.41623 6.05754 6.82107 6.88322 Alpha virt. eigenvalues -- 7.05735 7.25508 7.30320 23.62747 23.78601 Alpha virt. eigenvalues -- 23.92174 23.94540 23.99053 24.01726 24.05465 Alpha virt. eigenvalues -- 24.06776 24.11235 24.13356 24.17885 24.20211 Alpha virt. eigenvalues -- 24.22938 24.24755 24.31571 50.06287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427519 0.565986 -0.143691 -0.368200 -0.119221 -0.055271 2 C 0.565986 5.013920 0.588375 -0.155943 -0.069802 -0.166417 3 C -0.143691 0.588375 5.241981 0.561552 -0.102387 -0.701791 4 C -0.368200 -0.155943 0.561552 5.648103 1.046961 -0.237299 5 C -0.119221 -0.069802 -0.102387 1.046961 5.911299 0.060874 6 C -0.055271 -0.166417 -0.701791 -0.237299 0.060874 6.470287 7 C 0.149035 -0.104820 -0.121640 -0.325334 -0.424957 0.516291 8 C 0.157509 -0.174055 0.557016 -0.244266 -0.437090 -0.095765 9 H -0.005609 -0.005367 -0.040352 0.014192 0.000054 0.005520 10 H 0.003591 0.005473 0.028799 -0.001735 0.005356 -0.050005 11 C -0.008138 -0.003453 -0.148666 0.068222 0.538805 -0.296344 12 O -0.000201 -0.000087 0.033004 -0.012058 -0.127308 -0.026714 13 C 0.000608 -0.000962 0.039361 0.040352 -0.015374 0.015180 14 H 0.000078 0.000322 0.003024 0.003448 0.005004 -0.001982 15 H -0.000018 -0.000071 -0.001402 -0.003643 -0.009619 -0.013621 16 H 0.000063 0.000160 0.002267 0.002814 0.003881 0.001032 17 H 0.000795 0.005021 0.041861 -0.003430 0.396906 -0.098536 18 H 0.002817 -0.005316 -0.041126 0.381944 -0.036878 0.012612 19 C 0.754340 -0.169916 -0.083636 -0.161027 -0.041568 0.006807 20 C -0.013868 -0.311133 -0.108894 -0.056633 -0.002448 -0.019299 21 C -0.217688 -0.150105 -0.104107 0.163617 0.071761 -0.021879 22 C -0.152523 0.547627 -0.120846 0.205330 0.138748 -0.160582 23 H 0.015988 -0.034951 0.001920 -0.009898 -0.010072 -0.002248 24 H -0.001261 0.034997 0.007262 -0.000357 -0.000230 0.000032 25 C -0.007651 -0.085665 -0.008828 -0.010821 -0.001099 0.000044 26 H 0.010466 0.001234 0.000348 0.000051 0.000003 -0.000000 27 H 0.000174 0.007655 0.000289 0.000119 0.000000 0.000003 28 H -0.002285 0.001340 0.000285 -0.000120 0.000001 -0.000001 29 H 0.001212 0.034676 0.007494 0.001662 0.000077 0.000058 30 H 0.390166 -0.036697 0.002392 0.004284 0.001048 -0.003057 7 8 9 10 11 12 1 C 0.149035 0.157509 -0.005609 0.003591 -0.008138 -0.000201 2 C -0.104820 -0.174055 -0.005367 0.005473 -0.003453 -0.000087 3 C -0.121640 0.557016 -0.040352 0.028799 -0.148666 0.033004 4 C -0.325334 -0.244266 0.014192 -0.001735 0.068222 -0.012058 5 C -0.424957 -0.437090 0.000054 0.005356 0.538805 -0.127308 6 C 0.516291 -0.095765 0.005520 -0.050005 -0.296344 -0.026714 7 C 5.589629 0.857403 -0.046168 0.396605 -0.248506 0.104797 8 C 0.857403 5.886976 0.407743 -0.022162 -0.114168 0.067480 9 H -0.046168 0.407743 0.599113 -0.005908 -0.001079 0.000186 10 H 0.396605 -0.022162 -0.005908 0.532890 -0.032044 0.008780 11 C -0.248506 -0.114168 -0.001079 -0.032044 5.969515 0.143207 12 O 0.104797 0.067480 0.000186 0.008780 0.143207 8.281180 13 C -0.108545 -0.006644 -0.000181 0.005005 -0.205309 -0.011274 14 H 0.006292 0.001183 -0.000000 -0.000001 -0.042266 0.002598 15 H 0.001263 0.000092 -0.000001 -0.000019 -0.035895 0.003876 16 H 0.005664 0.001248 -0.000000 -0.000000 -0.043019 0.002607 17 H 0.014064 -0.002315 0.000130 -0.000423 -0.010513 0.000219 18 H 0.001079 0.008947 -0.000572 0.000104 -0.003832 0.000012 19 C 0.095581 0.187329 -0.007962 0.000055 0.002112 -0.000089 20 C -0.003371 -0.074951 -0.002350 0.000124 -0.002053 -0.000001 21 C -0.046004 -0.154359 0.000923 -0.000083 0.001625 -0.000027 22 C -0.147645 -0.459811 0.001142 0.000776 -0.020152 0.000347 23 H 0.001570 0.004176 0.000078 -0.000000 0.000059 0.000000 24 H 0.000067 0.001540 -0.000000 0.000000 -0.000002 0.000000 25 C 0.001173 -0.003608 -0.000186 0.000001 -0.000016 -0.000000 26 H -0.000001 -0.000126 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000002 0.000129 0.000000 0.000000 -0.000000 -0.000000 28 H 0.000002 0.000036 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000347 -0.000108 0.000063 0.000000 0.000003 0.000000 30 H -0.011876 -0.010217 0.003735 0.000031 -0.000266 0.000002 13 14 15 16 17 18 1 C 0.000608 0.000078 -0.000018 0.000063 0.000795 0.002817 2 C -0.000962 0.000322 -0.000071 0.000160 0.005021 -0.005316 3 C 0.039361 0.003024 -0.001402 0.002267 0.041861 -0.041126 4 C 0.040352 0.003448 -0.003643 0.002814 -0.003430 0.381944 5 C -0.015374 0.005004 -0.009619 0.003881 0.396906 -0.036878 6 C 0.015180 -0.001982 -0.013621 0.001032 -0.098536 0.012612 7 C -0.108545 0.006292 0.001263 0.005664 0.014064 0.001079 8 C -0.006644 0.001183 0.000092 0.001248 -0.002315 0.008947 9 H -0.000181 -0.000000 -0.000001 -0.000000 0.000130 -0.000572 10 H 0.005005 -0.000001 -0.000019 -0.000000 -0.000423 0.000104 11 C -0.205309 -0.042266 -0.035895 -0.043019 -0.010513 -0.003832 12 O -0.011274 0.002598 0.003876 0.002607 0.000219 0.000012 13 C 5.549346 0.389936 0.442387 0.390958 -0.016624 0.001785 14 H 0.389936 0.550136 -0.021601 -0.034537 -0.000847 -0.000007 15 H 0.442387 -0.021601 0.509772 -0.021591 0.000088 -0.000001 16 H 0.390958 -0.034537 -0.021591 0.550054 -0.000817 -0.000008 17 H -0.016624 -0.000847 0.000088 -0.000817 0.587894 -0.007027 18 H 0.001785 -0.000007 -0.000001 -0.000008 -0.007027 0.603634 19 C -0.000249 0.000003 -0.000000 0.000003 -0.000039 -0.000027 20 C 0.000010 0.000001 -0.000000 -0.000002 0.000031 -0.000859 21 C -0.000451 -0.000003 0.000001 -0.000010 0.000064 -0.007769 22 C 0.001535 -0.000071 -0.000004 -0.000148 0.001553 0.007346 23 H -0.000008 -0.000000 -0.000000 -0.000000 0.000061 0.003328 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000066 25 C -0.000015 0.000000 -0.000000 -0.000000 -0.000002 -0.000128 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000075 19 20 21 22 23 24 1 C 0.754340 -0.013868 -0.217688 -0.152523 0.015988 -0.001261 2 C -0.169916 -0.311133 -0.150105 0.547627 -0.034951 0.034997 3 C -0.083636 -0.108894 -0.104107 -0.120846 0.001920 0.007262 4 C -0.161027 -0.056633 0.163617 0.205330 -0.009898 -0.000357 5 C -0.041568 -0.002448 0.071761 0.138748 -0.010072 -0.000230 6 C 0.006807 -0.019299 -0.021879 -0.160582 -0.002248 0.000032 7 C 0.095581 -0.003371 -0.046004 -0.147645 0.001570 0.000067 8 C 0.187329 -0.074951 -0.154359 -0.459811 0.004176 0.001540 9 H -0.007962 -0.002350 0.000923 0.001142 0.000078 -0.000000 10 H 0.000055 0.000124 -0.000083 0.000776 -0.000000 0.000000 11 C 0.002112 -0.002053 0.001625 -0.020152 0.000059 -0.000002 12 O -0.000089 -0.000001 -0.000027 0.000347 0.000000 0.000000 13 C -0.000249 0.000010 -0.000451 0.001535 -0.000008 0.000000 14 H 0.000003 0.000001 -0.000003 -0.000071 -0.000000 -0.000000 15 H -0.000000 -0.000000 0.000001 -0.000004 -0.000000 -0.000000 16 H 0.000003 -0.000002 -0.000010 -0.000148 -0.000000 -0.000000 17 H -0.000039 0.000031 0.000064 0.001553 0.000061 0.000000 18 H -0.000027 -0.000859 -0.007769 0.007346 0.003328 0.000066 19 C 5.509271 0.480992 -0.232085 -0.283211 0.003980 0.010712 20 C 0.480992 5.170533 0.538749 0.001700 0.010798 -0.086505 21 C -0.232085 0.538749 5.465476 0.781646 -0.051224 0.380637 22 C -0.283211 0.001700 0.781646 5.664603 0.384878 0.000748 23 H 0.003980 0.010798 -0.051224 0.384878 0.607025 -0.007290 24 H 0.010712 -0.086505 0.380637 0.000748 -0.007290 0.591442 25 C -0.031473 0.107796 -0.067436 0.001287 0.001712 -0.015165 26 H 0.023201 -0.098875 -0.008884 -0.002193 0.000025 -0.000142 27 H -0.011222 0.033120 -0.016036 -0.000616 0.000008 0.000776 28 H -0.010144 -0.096850 0.024049 0.010714 -0.000064 0.003822 29 H 0.380528 -0.087571 0.012574 -0.002370 0.000118 -0.000469 30 H -0.054054 0.012738 0.002834 0.018716 -0.000616 0.000116 25 26 27 28 29 30 1 C -0.007651 0.010466 0.000174 -0.002285 0.001212 0.390166 2 C -0.085665 0.001234 0.007655 0.001340 0.034676 -0.036697 3 C -0.008828 0.000348 0.000289 0.000285 0.007494 0.002392 4 C -0.010821 0.000051 0.000119 -0.000120 0.001662 0.004284 5 C -0.001099 0.000003 0.000000 0.000001 0.000077 0.001048 6 C 0.000044 -0.000000 0.000003 -0.000001 0.000058 -0.003057 7 C 0.001173 -0.000001 0.000002 0.000002 -0.000347 -0.011876 8 C -0.003608 -0.000126 0.000129 0.000036 -0.000108 -0.010217 9 H -0.000186 0.000000 0.000000 -0.000000 0.000063 0.003735 10 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000031 11 C -0.000016 -0.000000 -0.000000 -0.000000 0.000003 -0.000266 12 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 13 C -0.000015 0.000000 0.000000 0.000000 0.000000 -0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000128 -0.000000 0.000000 0.000000 -0.000000 0.000075 19 C -0.031473 0.023201 -0.011222 -0.010144 0.380528 -0.054054 20 C 0.107796 -0.098875 0.033120 -0.096850 -0.087571 0.012738 21 C -0.067436 -0.008884 -0.016036 0.024049 0.012574 0.002834 22 C 0.001287 -0.002193 -0.000616 0.010714 -0.002370 0.018716 23 H 0.001712 0.000025 0.000008 -0.000064 0.000118 -0.000616 24 H -0.015165 -0.000142 0.000776 0.003822 -0.000469 0.000116 25 C 5.331480 0.441461 0.340635 0.439379 -0.015157 0.001763 26 H 0.441461 0.563027 -0.031901 -0.025768 0.003872 -0.000065 27 H 0.340635 -0.031901 0.565643 -0.032314 0.000751 0.000008 28 H 0.439379 -0.025768 -0.032314 0.563995 -0.000138 0.000025 29 H -0.015157 0.003872 0.000751 -0.000138 0.590455 -0.007186 30 H 0.001763 -0.000065 0.000008 0.000025 -0.007186 0.603073 Mulliken charges: 1 1 C -0.384725 2 C 0.667975 3 C 0.610137 4 C -0.551890 5 C -0.782730 6 C 0.862072 7 C -0.151304 8 C -0.339162 9 H 0.082854 10 H 0.124790 11 C 0.492174 12 O -0.470534 13 C -0.510826 14 H 0.139289 15 H 0.150009 16 H 0.139381 17 H 0.091885 18 H 0.079797 19 C -0.368213 20 C 0.609072 21 C -0.365808 22 C -0.418527 23 H 0.080647 24 H 0.079205 25 C -0.419483 26 H 0.124267 27 H 0.142776 28 H 0.124037 29 H 0.079805 30 H 0.083030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.301696 2 C 0.667975 3 C 0.610137 4 C -0.472093 5 C -0.690845 6 C 0.862072 7 C -0.026514 8 C -0.256308 11 C 0.492174 12 O -0.470534 13 C -0.082148 19 C -0.288408 20 C 0.609072 21 C -0.286603 22 C -0.337879 25 C -0.028403 Electronic spatial extent (au): = 5620.0937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3934 Y= 2.4227 Z= 0.0331 Tot= 4.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.7186 YY= -88.0667 ZZ= -99.4842 XY= 13.3102 XZ= -0.1945 YZ= 0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9621 YY= 6.6898 ZZ= -4.7277 XY= 13.3102 XZ= -0.1945 YZ= 0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.9101 YYY= -0.3330 ZZZ= 0.8162 XYY= -12.1941 XXY= 67.4714 XXZ= 0.8563 XZZ= 13.3609 YZZ= -0.4811 YYZ= -0.6617 XYZ= 0.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6927.0517 YYYY= -701.3773 ZZZZ= -127.9988 XXXY= 335.1503 XXXZ= -4.1741 YYYX= 2.6553 YYYZ= -0.1167 ZZZX= -4.5507 ZZZY= 0.0367 XXYY= -1277.6497 XXZZ= -1186.9906 YYZZ= -156.2991 XXYZ= 0.3671 YYXZ= 3.9209 ZZXY= -2.1068 N-N= 9.523112997658D+02 E-N=-3.427575193353D+03 KE= 6.526377781622D+02 B after Tr= -0.000017 -0.000086 0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000005 Ang= -0.00 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,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 C,11,B12,6,A11,7,D10,0 H,13,B13,11,A12,6,D11,0 H,13,B14,11,A13,6,D12,0 H,13,B15,11,A14,6,D13,0 H,5,B16,4,A15,3,D14,0 H,4,B17,3,A16,8,D15,0 C,1,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 C,20,B20,19,A19,1,D18,0 C,2,B21,1,A20,19,D19,0 H,22,B22,2,A21,3,D20,0 H,21,B23,22,A22,2,D21,0 C,20,B24,21,A23,22,D22,0 H,25,B25,20,A24,21,D23,0 H,25,B26,20,A25,21,D24,0 H,25,B27,20,A26,21,D25,0 H,19,B28,20,A27,21,D26,0 H,1,B29,19,A28,20,D27,0 Variables: B1=1.40253189 B2=1.48796094 B3=1.40314851 B4=1.38656815 B5=1.39684453 B6=1.3981865 B7=1.38250338 B8=1.08085008 B9=1.08249078 B10=1.4942009 B11=1.21697063 B12=1.51648502 B13=1.09311592 B14=1.087799 B15=1.09313165 B16=1.08259965 B17=1.08079494 B18=1.38742368 B19=1.39493988 B20=1.39516078 B21=1.40266287 B22=1.08117635 B23=1.08481219 B24=1.50624146 B25=1.09152587 B26=1.09479941 B27=1.09157985 B28=1.08477877 B29=1.08105946 A1=121.76555825 A2=121.67585842 A3=121.71247318 A4=120.98926614 A5=117.86576749 A6=121.01812169 A7=117.94578727 A8=118.39065154 A9=119.0368932 A10=120.71057471 A11=118.93105452 A12=110.96029774 A13=108.70783376 A14=110.93828799 A15=118.60668056 A16=120.38582555 A17=121.72811357 A18=121.45997585 A19=117.20565196 A20=116.41680373 A21=120.45260707 A22=119.04575751 A23=121.38469413 A24=111.41637719 A25=110.96816623 A26=111.42042336 A27=119.51110192 A28=117.82213086 D1=179.90618248 D2=179.9570157 D3=0.00057141 D4=-0.00311379 D5=0.00164676 D6=-179.98778827 D7=-179.99556114 D8=-179.99519929 D9=0.02229606 D10=-179.98293622 D11=59.55846941 D12=179.90626195 D13=-59.76613606 D14=180. D15=-179.98535149 D16=-179.92045926 D17=-0.09935444 D18=0.31970971 D19=-0.12737666 D20=0.14362815 D21=-179.75919709 D22=178.58900236 D23=151.33760277 D24=-89.10646141 D25=30.44448843 D26=-179.53986238 D27=-179.88211711 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity freq\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoa cetophenone 0 deg\\0,1\C,0.0000265526,0.001484962,-0.0000337868\C,0.00 00413192,0.0005311445,1.4024977759\C,1.2651276564,0.0006117413,2.18581 40104\C,1.2629456159,0.00161173,3.5889604702\C,2.4413589284,0.00080262 94,4.3196537255\C,3.6836324538,-0.0010400534,3.6809615292\C,3.69965520 27,-0.0021072953,2.2828672491\C,2.5230863825,-0.0013272016,1.556919036 3\H,2.5933806303,-0.002419267,0.4783577574\H,4.657785802,-0.0036106531 ,1.7791115785\C,4.9816257369,-0.0018367461,4.4211298395\O,6.0398180726 ,-0.0029841384,3.8200930784\C,4.9614458585,-0.0010715876,5.9374803984\ H,4.438312357,-0.8804790028,6.3220273362\H,5.987035174,-0.0034962365,6 .3000646634\H,4.4430040441,0.8816572652,6.3208140249\H,2.3810229617,0. 0016397144,5.4005704033\H,0.3297613078,0.0028676668,4.1341972718\C,-1. 1800582614,0.0030472947,-0.7296514035\C,-2.4250248364,0.001680813,-0.1 004347207\C,-2.4346074265,0.005597983,1.2946876521\C,-1.2561446371,0.0 040343597,2.0265552322\H,-1.3322158429,0.009242976,3.1050395136\H,-3.3 823547152,0.0123013577,1.8224637627\C,-3.7051708448,-0.0282789049,-0.8 935878894\H,-3.5849605238,0.458962251,-1.8629042784\H,-4.0244852823,-1 .0581470341,-1.0833131665\H,-4.5163504988,0.4708225399,-0.3602663321\H ,-1.1289829111,0.0076965712,-1.813217122\H,0.9319732131,0.0046405874,- 0.5478978341\\Version=ES64L-G16RevC.01\State=1-A\HF=-655.456381\RMSD=4 .068e-09\RMSF=2.283e-06\Dipole=-1.6381968,-0.0131635,0.08547\Quadrupol e=-8.5721277,-3.5147065,12.0868342,0.1265486,1.253089,0.0913539\PG=C01 [X(C15H14O1)]\\@ The archive entry for this job was punched. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 1 hours 53 minutes 21.3 seconds. Elapsed time: 0 days 1 hours 54 minutes 56.5 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 11:27:37 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199117/Gau-1598185.chk" --------------------------------------------------------------------- C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 0 deg --------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000265526,0.001484962,-0.0000337868 C,0,0.0000413192,0.0005311445,1.4024977759 C,0,1.2651276564,0.0006117413,2.1858140104 C,0,1.2629456159,0.00161173,3.5889604702 C,0,2.4413589284,0.0008026294,4.3196537255 C,0,3.6836324538,-0.0010400534,3.6809615292 C,0,3.6996552027,-0.0021072953,2.2828672491 C,0,2.5230863825,-0.0013272016,1.5569190363 H,0,2.5933806303,-0.002419267,0.4783577574 H,0,4.657785802,-0.0036106531,1.7791115785 C,0,4.9816257369,-0.0018367461,4.4211298395 O,0,6.0398180726,-0.0029841384,3.8200930784 C,0,4.9614458585,-0.0010715876,5.9374803984 H,0,4.438312357,-0.8804790028,6.3220273362 H,0,5.987035174,-0.0034962365,6.3000646634 H,0,4.4430040441,0.8816572652,6.3208140249 H,0,2.3810229617,0.0016397144,5.4005704033 H,0,0.3297613078,0.0028676668,4.1341972718 C,0,-1.1800582614,0.0030472947,-0.7296514035 C,0,-2.4250248364,0.001680813,-0.1004347207 C,0,-2.4346074265,0.005597983,1.2946876521 C,0,-1.2561446371,0.0040343597,2.0265552322 H,0,-1.3322158429,0.009242976,3.1050395136 H,0,-3.3823547152,0.0123013577,1.8224637627 C,0,-3.7051708448,-0.0282789049,-0.8935878894 H,0,-3.5849605238,0.458962251,-1.8629042784 H,0,-4.0244852823,-1.0581470341,-1.0833131665 H,0,-4.5163504988,0.4708225399,-0.3602663321 H,0,-1.1289829111,0.0076965712,-1.813217122 H,0,0.9319732131,0.0046405874,-0.5478978341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.3874 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.4027 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4031 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4064 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3982 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4942 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3825 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.217 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5165 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3949 calculate D2E/DX2 analytically ! ! R23 R(19,29) 1.0848 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(20,25) 1.5062 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.3872 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.0848 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0812 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0915 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0948 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 121.7281 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 120.4494 calculate D2E/DX2 analytically ! ! A3 A(19,1,30) 117.8221 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7656 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 116.4168 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 121.8173 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6759 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.673 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 116.6511 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.7125 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 120.3858 calculate D2E/DX2 analytically ! ! A12 A(5,4,18) 117.9017 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9893 calculate D2E/DX2 analytically ! ! A14 A(4,5,17) 118.6067 calculate D2E/DX2 analytically ! ! A15 A(6,5,17) 120.4041 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.8658 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 123.0973 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 119.0369 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 121.0181 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 118.3907 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 120.5912 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 121.7633 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 120.2909 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 117.9458 calculate D2E/DX2 analytically ! ! A25 A(6,11,12) 120.7106 calculate D2E/DX2 analytically ! ! A26 A(6,11,13) 118.9311 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.3584 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 110.9603 calculate D2E/DX2 analytically ! ! A29 A(11,13,15) 108.7078 calculate D2E/DX2 analytically ! ! A30 A(11,13,16) 110.9383 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 109.3994 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 107.4163 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 109.394 calculate D2E/DX2 analytically ! ! A34 A(1,19,20) 121.46 calculate D2E/DX2 analytically ! ! A35 A(1,19,29) 119.0288 calculate D2E/DX2 analytically ! ! A36 A(20,19,29) 119.5111 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 117.2057 calculate D2E/DX2 analytically ! ! A38 A(19,20,25) 121.4004 calculate D2E/DX2 analytically ! ! A39 A(21,20,25) 121.3847 calculate D2E/DX2 analytically ! ! A40 A(20,21,22) 121.4479 calculate D2E/DX2 analytically ! ! A41 A(20,21,24) 119.5062 calculate D2E/DX2 analytically ! ! A42 A(22,21,24) 119.0458 calculate D2E/DX2 analytically ! ! A43 A(2,22,21) 121.7407 calculate D2E/DX2 analytically ! ! A44 A(2,22,23) 120.4526 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 117.8063 calculate D2E/DX2 analytically ! ! A46 A(20,25,26) 111.4164 calculate D2E/DX2 analytically ! ! A47 A(20,25,27) 110.9682 calculate D2E/DX2 analytically ! ! A48 A(20,25,28) 111.4204 calculate D2E/DX2 analytically ! ! A49 A(26,25,27) 107.3458 calculate D2E/DX2 analytically ! ! A50 A(26,25,28) 108.1567 calculate D2E/DX2 analytically ! ! A51 A(27,25,28) 107.3397 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -179.9205 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,22) -0.1274 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -0.1433 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,22) 179.6498 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,20) -0.0994 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,29) 179.7609 calculate D2E/DX2 analytically ! ! D7 D(30,1,19,20) -179.8821 calculate D2E/DX2 analytically ! ! D8 D(30,1,19,29) -0.0219 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 179.9062 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -0.1425 calculate D2E/DX2 analytically ! ! D11 D(22,2,3,4) 0.1243 calculate D2E/DX2 analytically ! ! D12 D(22,2,3,8) -179.9244 calculate D2E/DX2 analytically ! ! D13 D(1,2,22,21) 0.1272 calculate D2E/DX2 analytically ! ! D14 D(1,2,22,23) -179.6493 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,21) 179.9201 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,23) 0.1436 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.957 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -0.0317 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 0.0034 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) -179.9854 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) -179.9585 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 0.0315 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) -0.0048 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) 179.9851 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0006 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,17) 180.0 calculate D2E/DX2 analytically ! ! D27 D(18,4,5,6) 179.9895 calculate D2E/DX2 analytically ! ! D28 D(18,4,5,17) -0.0111 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0031 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.9936 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) 179.9975 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,11) -0.0058 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) 0.0016 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.9956 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) -179.9952 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) 0.0076 calculate D2E/DX2 analytically ! ! D37 D(5,6,11,12) -179.9744 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,13) 0.0204 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,12) 0.0223 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,13) -179.9829 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,3) 0.0024 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) -179.9878 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,3) 179.9996 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,9) 0.0094 calculate D2E/DX2 analytically ! ! D45 D(6,11,13,14) 59.5585 calculate D2E/DX2 analytically ! ! D46 D(6,11,13,15) 179.9063 calculate D2E/DX2 analytically ! ! D47 D(6,11,13,16) -59.7661 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,14) -120.4467 calculate D2E/DX2 analytically ! ! D49 D(12,11,13,15) -0.099 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,16) 120.2287 calculate D2E/DX2 analytically ! ! D51 D(1,19,20,21) 0.3197 calculate D2E/DX2 analytically ! ! D52 D(1,19,20,25) -178.589 calculate D2E/DX2 analytically ! ! D53 D(29,19,20,21) -179.5399 calculate D2E/DX2 analytically ! ! D54 D(29,19,20,25) 1.5514 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,22) -0.3199 calculate D2E/DX2 analytically ! ! D56 D(19,20,21,24) 179.5384 calculate D2E/DX2 analytically ! ! D57 D(25,20,21,22) 178.589 calculate D2E/DX2 analytically ! ! D58 D(25,20,21,24) -1.5527 calculate D2E/DX2 analytically ! ! D59 D(19,20,25,26) -29.7993 calculate D2E/DX2 analytically ! ! D60 D(19,20,25,27) 89.7566 calculate D2E/DX2 analytically ! ! D61 D(19,20,25,28) -150.6924 calculate D2E/DX2 analytically ! ! D62 D(21,20,25,26) 151.3376 calculate D2E/DX2 analytically ! ! D63 D(21,20,25,27) -89.1065 calculate D2E/DX2 analytically ! ! D64 D(21,20,25,28) 30.4445 calculate D2E/DX2 analytically ! ! D65 D(20,21,22,2) 0.0997 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,23) 179.8819 calculate D2E/DX2 analytically ! ! D67 D(24,21,22,2) -179.7592 calculate D2E/DX2 analytically ! ! D68 D(24,21,22,23) 0.023 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000027 0.001485 -0.000034 2 6 0 0.000041 0.000531 1.402498 3 6 0 1.265128 0.000612 2.185814 4 6 0 1.262946 0.001612 3.588960 5 6 0 2.441359 0.000803 4.319654 6 6 0 3.683632 -0.001040 3.680962 7 6 0 3.699655 -0.002107 2.282867 8 6 0 2.523086 -0.001327 1.556919 9 1 0 2.593381 -0.002419 0.478358 10 1 0 4.657786 -0.003611 1.779112 11 6 0 4.981626 -0.001837 4.421130 12 8 0 6.039818 -0.002984 3.820093 13 6 0 4.961446 -0.001072 5.937480 14 1 0 4.438312 -0.880479 6.322027 15 1 0 5.987035 -0.003496 6.300065 16 1 0 4.443004 0.881657 6.320814 17 1 0 2.381023 0.001640 5.400570 18 1 0 0.329761 0.002868 4.134197 19 6 0 -1.180058 0.003047 -0.729651 20 6 0 -2.425025 0.001681 -0.100435 21 6 0 -2.434607 0.005598 1.294688 22 6 0 -1.256145 0.004034 2.026555 23 1 0 -1.332216 0.009243 3.105040 24 1 0 -3.382355 0.012301 1.822464 25 6 0 -3.705171 -0.028279 -0.893588 26 1 0 -3.584961 0.458962 -1.862904 27 1 0 -4.024485 -1.058147 -1.083313 28 1 0 -4.516350 0.470823 -0.360266 29 1 0 -1.128983 0.007697 -1.813217 30 1 0 0.931973 0.004641 -0.547898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402532 0.000000 3 C 2.525552 1.487961 0.000000 4 C 3.804713 2.524985 1.403149 0.000000 5 C 4.961835 3.803923 2.436553 1.386568 0.000000 6 C 5.207560 4.331310 2.843349 2.422436 1.396845 7 C 4.347287 3.802920 2.436463 2.764678 2.394121 8 C 2.964783 2.527767 1.406404 2.391057 2.763944 9 H 2.637112 2.753081 2.163255 3.383182 3.844304 10 H 4.985991 4.672948 3.416951 3.847144 3.371487 11 C 6.660558 5.824803 4.336934 3.810656 2.542294 12 O 7.146501 6.505665 5.046637 4.782463 3.632972 13 C 7.737555 6.721726 5.266666 4.381148 2.994696 14 H 7.774619 6.684026 5.287124 4.281436 2.962091 15 H 8.691118 7.735003 6.262866 5.446754 4.061264 16 H 7.776109 6.686265 5.288985 4.283722 2.964309 17 H 5.902175 4.653349 3.402923 2.128856 1.082600 18 H 4.147360 2.751527 2.161276 1.080795 2.119727 19 C 1.387424 2.436945 3.805112 4.961721 6.213707 20 C 2.427129 2.853025 4.340986 5.216585 6.574106 21 C 2.757492 2.437040 3.805545 4.351506 5.738074 22 C 2.384331 1.402663 2.526299 2.964276 4.350844 23 H 3.378818 2.161859 2.755221 2.639905 3.964243 24 H 3.842150 3.408389 4.661679 4.969853 6.336539 25 C 3.811537 4.359064 5.847001 6.691511 8.059687 26 H 4.065920 4.870857 6.334474 7.309870 8.645835 27 H 4.300350 4.847357 6.307786 7.135135 8.492383 28 H 4.554965 4.870966 6.334754 7.015470 8.398350 29 H 2.135962 3.408162 4.660908 5.908035 7.096442 30 H 1.081059 2.161610 2.753941 4.150078 5.096206 6 7 8 9 10 6 C 0.000000 7 C 1.398186 0.000000 8 C 2.420418 1.382503 0.000000 9 H 3.383094 2.116624 1.080850 0.000000 10 H 2.136823 1.082491 2.146233 2.440027 0.000000 11 C 1.494201 2.493114 3.774668 4.609682 2.661792 12 O 2.360291 2.799898 4.182028 4.800534 2.464877 13 C 2.593200 3.866305 5.013473 5.950610 4.169442 14 H 2.884126 4.199043 5.210303 6.190576 4.631970 15 H 3.487889 4.622768 5.873362 6.738632 4.712316 16 H 2.885242 4.199836 5.211568 6.191687 4.632158 17 H 2.157279 3.385096 3.846277 4.926793 4.277691 18 H 3.384360 3.844949 3.384236 4.299903 4.927298 19 C 6.565745 5.734710 4.352207 3.962090 6.354082 20 C 7.184334 6.572051 5.218298 5.051674 7.327955 21 C 6.567131 6.213351 4.964629 5.093832 7.108923 22 C 5.209461 4.962427 3.808303 4.149193 5.919110 23 H 5.048814 5.098610 4.154533 4.723336 6.135012 24 H 7.306324 7.096974 5.911424 6.125051 8.040273 25 C 8.690320 8.057419 6.693049 6.446290 8.779691 26 H 9.153059 8.394381 7.015361 6.623162 9.023365 27 H 9.123095 8.491686 7.138514 6.881099 9.202573 28 H 9.153901 8.643643 7.311101 7.174645 9.432221 29 H 7.303926 6.331963 4.969458 4.371202 6.811141 30 H 5.045286 3.958957 2.638547 1.952825 4.392803 11 12 13 14 15 11 C 0.000000 12 O 1.216971 0.000000 13 C 1.516485 2.376177 0.000000 14 H 2.163472 3.097498 1.093116 0.000000 15 H 2.131020 2.480533 1.087799 1.779922 0.000000 16 H 2.163209 3.096128 1.093132 1.762143 1.779876 17 H 2.778930 3.985563 2.635690 2.420673 3.716509 18 H 4.660708 5.718693 4.970347 4.737836 6.057703 19 C 8.030998 8.533863 9.064697 9.059408 10.039132 20 C 8.677732 9.328672 9.540250 9.440955 10.570202 21 C 8.048305 8.842716 8.732535 8.561326 9.796833 22 C 6.681602 7.513182 7.345325 7.187509 8.409910 23 H 6.449559 7.406641 6.901667 6.666304 7.986225 24 H 8.758392 9.631620 9.303362 9.066750 10.384345 25 C 10.183681 10.825167 11.035147 10.913646 12.070133 26 H 10.634276 11.186877 11.580099 11.539502 12.588528 27 H 10.607767 11.244864 11.452332 11.246759 12.484274 28 H 10.644093 11.363652 11.389158 11.254557 12.446128 29 H 8.729646 9.117346 9.857318 9.897769 10.791811 30 H 6.410223 6.720824 7.635235 7.763615 8.511657 16 17 18 19 20 16 H 0.000000 17 H 2.423437 0.000000 18 H 4.740499 2.410680 0.000000 19 C 9.060897 7.089494 5.092797 0.000000 20 C 9.443337 7.304735 5.051827 1.394940 0.000000 21 C 8.563350 6.328395 3.962898 2.381564 1.395161 22 C 7.189658 4.961146 2.637661 2.757257 2.427009 23 H 6.667494 4.365508 1.954834 3.837713 3.386643 24 H 9.067920 6.783766 4.373100 3.370977 2.148053 25 C 10.921004 8.755517 6.446726 2.530622 1.506241 26 H 11.471710 9.410641 7.176231 2.697346 2.158902 27 H 11.414128 9.175752 6.878054 3.056464 2.155820 28 H 11.183723 8.998952 6.626008 3.389116 2.158993 29 H 9.898147 8.022400 6.123700 1.084779 2.147879 30 H 7.763743 6.122420 4.720665 2.119838 3.386690 21 22 23 24 25 21 C 0.000000 22 C 1.387230 0.000000 23 H 2.119588 1.081176 0.000000 24 H 1.084812 2.135999 2.418280 0.000000 25 C 2.530618 3.811300 4.649876 2.735470 0.000000 26 H 3.391053 4.556121 5.473351 3.717861 1.091526 27 H 3.051910 4.296885 5.092144 3.162551 1.094799 28 H 2.699808 4.067401 4.728648 2.502099 1.091580 29 H 3.371013 3.841879 4.922454 4.277368 2.735646 30 H 3.837836 3.378708 4.297735 4.922611 4.650128 26 27 28 29 30 26 H 0.000000 27 H 1.761410 0.000000 28 H 1.767922 1.761385 0.000000 29 H 2.497586 3.170602 3.714810 0.000000 30 H 4.726345 5.097320 5.471450 2.418384 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -2.229702 -1.187061 -0.006367 2 6 0 -1.475311 -0.004698 -0.003666 3 6 0 0.012514 -0.024794 -0.002588 4 6 0 0.765386 1.159270 -0.001840 5 6 0 2.151838 1.141430 0.000050 6 6 0 2.855574 -0.065189 0.001276 7 6 0 2.117087 -1.252440 0.000604 8 6 0 0.734742 -1.231591 -0.001250 9 1 0 0.213876 -2.178657 -0.001492 10 1 0 2.653861 -2.192471 0.001619 11 6 0 4.347931 -0.139361 0.003183 12 8 0 4.916736 -1.215223 0.003735 13 6 0 5.146520 1.149818 0.004304 14 1 0 4.911643 1.754525 0.884114 15 1 0 6.206141 0.903849 0.007329 16 1 0 4.916342 1.752692 -0.878022 17 1 0 2.682367 2.085125 0.000550 18 1 0 0.271954 2.120853 -0.002552 19 6 0 -3.616984 -1.167414 -0.009009 20 6 0 -4.328089 0.032663 -0.007039 21 6 0 -3.585770 1.213946 -0.009220 22 6 0 -2.198645 1.197068 -0.006574 23 1 0 -1.682687 2.147181 -0.010450 24 1 0 -4.100866 2.168648 -0.015403 25 6 0 -5.833924 0.052537 0.021747 26 1 0 -6.253564 -0.828806 -0.466684 27 1 0 -6.205979 0.063342 1.051332 28 1 0 -6.230518 0.938937 -0.476807 29 1 0 -4.156740 -2.108356 -0.015001 30 1 0 -1.738723 -2.150189 -0.010071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433976 0.2019158 0.1856703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3112997658 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199117/Gau-1598185.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. SCF Done: E(RB3LYP) = -655.456381019 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 510 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 510 NOA= 56 NOB= 56 NVA= 454 NVB= 454 **** Warning!!: The largest alpha MO coefficient is 0.11783992D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.73D-14 1.08D-09 XBig12= 4.69D+02 1.74D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.73D-14 1.08D-09 XBig12= 7.87D+01 1.28D+00. 90 vectors produced by pass 2 Test12= 2.73D-14 1.08D-09 XBig12= 9.92D-01 1.22D-01. 90 vectors produced by pass 3 Test12= 2.73D-14 1.08D-09 XBig12= 4.47D-03 6.23D-03. 90 vectors produced by pass 4 Test12= 2.73D-14 1.08D-09 XBig12= 1.20D-05 2.63D-04. 82 vectors produced by pass 5 Test12= 2.73D-14 1.08D-09 XBig12= 1.68D-08 1.08D-05. 28 vectors produced by pass 6 Test12= 2.73D-14 1.08D-09 XBig12= 2.08D-11 3.77D-07. 3 vectors produced by pass 7 Test12= 2.73D-14 1.08D-09 XBig12= 2.65D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 563 with 93 vectors. Isotropic polarizability for W= 0.000000 200.73 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11005 -10.26247 -10.20407 -10.19594 -10.19241 Alpha occ. eigenvalues -- -10.19068 -10.18771 -10.18565 -10.18393 -10.18388 Alpha occ. eigenvalues -- -10.18352 -10.18308 -10.18038 -10.18015 -10.17612 Alpha occ. eigenvalues -- -10.17456 -1.04406 -0.88535 -0.86625 -0.80667 Alpha occ. eigenvalues -- -0.77123 -0.76519 -0.75613 -0.73903 -0.69800 Alpha occ. eigenvalues -- -0.64011 -0.63594 -0.60245 -0.59318 -0.56459 Alpha occ. eigenvalues -- -0.53433 -0.49412 -0.48850 -0.47867 -0.45835 Alpha occ. eigenvalues -- -0.44979 -0.44965 -0.44540 -0.44232 -0.43255 Alpha occ. eigenvalues -- -0.42495 -0.42304 -0.40192 -0.39884 -0.39670 Alpha occ. eigenvalues -- -0.37882 -0.37476 -0.36452 -0.35754 -0.35600 Alpha occ. eigenvalues -- -0.33936 -0.29248 -0.27206 -0.26517 -0.25725 Alpha occ. eigenvalues -- -0.23325 Alpha virt. eigenvalues -- -0.07720 -0.03543 -0.02080 -0.01157 -0.00470 Alpha virt. eigenvalues -- 0.00294 0.01240 0.01571 0.03096 0.03166 Alpha virt. eigenvalues -- 0.03507 0.04034 0.04179 0.04846 0.05168 Alpha virt. eigenvalues -- 0.05423 0.06081 0.06717 0.06898 0.07369 Alpha virt. eigenvalues -- 0.08215 0.08547 0.08861 0.09081 0.09359 Alpha virt. eigenvalues -- 0.10989 0.11081 0.11360 0.12127 0.12297 Alpha virt. eigenvalues -- 0.12683 0.13453 0.13928 0.13959 0.14358 Alpha virt. eigenvalues -- 0.14511 0.14890 0.15314 0.15571 0.15808 Alpha virt. eigenvalues -- 0.16144 0.16984 0.17458 0.17953 0.18240 Alpha virt. eigenvalues -- 0.18588 0.18976 0.19439 0.19826 0.19878 Alpha virt. eigenvalues -- 0.20200 0.20398 0.20725 0.21430 0.21565 Alpha virt. eigenvalues -- 0.21942 0.22393 0.22738 0.22911 0.23285 Alpha virt. eigenvalues -- 0.23541 0.23732 0.24301 0.24623 0.25013 Alpha virt. eigenvalues -- 0.25656 0.26306 0.27163 0.27488 0.27993 Alpha virt. eigenvalues -- 0.28440 0.28774 0.29354 0.29727 0.30736 Alpha virt. eigenvalues -- 0.31044 0.31603 0.32467 0.33148 0.33391 Alpha virt. eigenvalues -- 0.34022 0.34535 0.34845 0.35368 0.37073 Alpha virt. eigenvalues -- 0.37782 0.38468 0.40499 0.40728 0.41149 Alpha virt. eigenvalues -- 0.41794 0.42569 0.44649 0.44866 0.45452 Alpha virt. eigenvalues -- 0.45996 0.46252 0.47030 0.48306 0.50185 Alpha virt. eigenvalues -- 0.50228 0.50918 0.51327 0.51765 0.51912 Alpha virt. eigenvalues -- 0.52616 0.52715 0.53555 0.53955 0.54365 Alpha virt. eigenvalues -- 0.54885 0.55055 0.55575 0.55867 0.56167 Alpha virt. eigenvalues -- 0.56678 0.56731 0.58131 0.59117 0.59634 Alpha virt. eigenvalues -- 0.60047 0.60390 0.60877 0.61094 0.62202 Alpha virt. eigenvalues -- 0.63156 0.63609 0.64407 0.64995 0.65821 Alpha virt. eigenvalues -- 0.66329 0.66715 0.66978 0.67355 0.67897 Alpha virt. eigenvalues -- 0.68177 0.68954 0.69142 0.70312 0.70437 Alpha virt. eigenvalues -- 0.71344 0.71733 0.71928 0.72605 0.73819 Alpha virt. eigenvalues -- 0.74543 0.75452 0.76287 0.76848 0.77134 Alpha virt. eigenvalues -- 0.78181 0.79367 0.80087 0.80256 0.80912 Alpha virt. eigenvalues -- 0.81196 0.81379 0.82481 0.82988 0.83302 Alpha virt. eigenvalues -- 0.83840 0.84860 0.85295 0.85630 0.87403 Alpha virt. eigenvalues -- 0.87786 0.88262 0.88619 0.90034 0.91266 Alpha virt. eigenvalues -- 0.93379 0.94161 0.94531 0.96806 0.97756 Alpha virt. eigenvalues -- 0.99565 1.00167 1.00750 1.02138 1.04190 Alpha virt. eigenvalues -- 1.04389 1.05222 1.05773 1.07912 1.08620 Alpha virt. eigenvalues -- 1.09270 1.10164 1.10665 1.11743 1.12866 Alpha virt. eigenvalues -- 1.13046 1.13246 1.14035 1.16888 1.17074 Alpha virt. eigenvalues -- 1.17468 1.19595 1.20206 1.21375 1.21661 Alpha virt. eigenvalues -- 1.23037 1.23623 1.24331 1.24567 1.27144 Alpha virt. eigenvalues -- 1.27851 1.28310 1.28919 1.30455 1.30637 Alpha virt. eigenvalues -- 1.31259 1.31799 1.33430 1.33622 1.34095 Alpha virt. eigenvalues -- 1.35459 1.37310 1.37698 1.38317 1.38610 Alpha virt. eigenvalues -- 1.40945 1.41878 1.42280 1.43470 1.44728 Alpha virt. eigenvalues -- 1.45240 1.48308 1.49719 1.50701 1.52729 Alpha virt. eigenvalues -- 1.55700 1.57253 1.57552 1.59928 1.61379 Alpha virt. eigenvalues -- 1.64471 1.65945 1.66471 1.69816 1.70554 Alpha virt. eigenvalues -- 1.71651 1.72320 1.73140 1.74015 1.75530 Alpha virt. eigenvalues -- 1.77151 1.77374 1.78584 1.79118 1.81425 Alpha virt. eigenvalues -- 1.81677 1.82308 1.83760 1.84782 1.86187 Alpha virt. eigenvalues -- 1.88004 1.90252 1.93125 1.95811 1.97113 Alpha virt. eigenvalues -- 1.97865 1.99679 2.03410 2.04284 2.06534 Alpha virt. eigenvalues -- 2.07722 2.14650 2.17406 2.20313 2.22374 Alpha virt. eigenvalues -- 2.23540 2.24078 2.25317 2.28348 2.31055 Alpha virt. eigenvalues -- 2.33752 2.34778 2.35023 2.36670 2.36729 Alpha virt. eigenvalues -- 2.37998 2.39165 2.42180 2.46410 2.49371 Alpha virt. eigenvalues -- 2.51273 2.55570 2.58522 2.61700 2.62241 Alpha virt. eigenvalues -- 2.64075 2.64619 2.65542 2.66236 2.68102 Alpha virt. eigenvalues -- 2.68607 2.70878 2.71600 2.72734 2.75068 Alpha virt. eigenvalues -- 2.76042 2.76109 2.77080 2.78180 2.78422 Alpha virt. eigenvalues -- 2.78796 2.79852 2.80809 2.86824 2.87488 Alpha virt. eigenvalues -- 2.88345 2.88822 2.90970 2.92191 2.92922 Alpha virt. eigenvalues -- 2.94082 2.95482 2.98242 2.99555 3.02236 Alpha virt. eigenvalues -- 3.04407 3.04973 3.07524 3.09030 3.09922 Alpha virt. eigenvalues -- 3.10413 3.12173 3.13572 3.13710 3.14782 Alpha virt. eigenvalues -- 3.15721 3.15791 3.16962 3.19157 3.21347 Alpha virt. eigenvalues -- 3.21599 3.24227 3.27280 3.28611 3.29606 Alpha virt. eigenvalues -- 3.30423 3.31251 3.32436 3.33779 3.34507 Alpha virt. eigenvalues -- 3.34652 3.36006 3.36623 3.37170 3.38047 Alpha virt. eigenvalues -- 3.38849 3.41256 3.43673 3.44868 3.45945 Alpha virt. eigenvalues -- 3.46335 3.47287 3.48628 3.49014 3.50326 Alpha virt. eigenvalues -- 3.51998 3.52795 3.53787 3.54959 3.55359 Alpha virt. eigenvalues -- 3.55777 3.56229 3.57029 3.57666 3.58201 Alpha virt. eigenvalues -- 3.59255 3.60956 3.61351 3.63121 3.64037 Alpha virt. eigenvalues -- 3.64979 3.65376 3.66287 3.67105 3.67573 Alpha virt. eigenvalues -- 3.68643 3.70474 3.72461 3.73015 3.75149 Alpha virt. eigenvalues -- 3.76858 3.77697 3.78773 3.79485 3.80124 Alpha virt. eigenvalues -- 3.82678 3.82884 3.83652 3.84559 3.87438 Alpha virt. eigenvalues -- 3.90016 3.90660 3.92180 3.94400 3.99084 Alpha virt. eigenvalues -- 4.00208 4.02248 4.05481 4.06823 4.08189 Alpha virt. eigenvalues -- 4.09618 4.11864 4.14051 4.15344 4.17109 Alpha virt. eigenvalues -- 4.17937 4.19584 4.22170 4.26249 4.27640 Alpha virt. eigenvalues -- 4.30331 4.31465 4.38399 4.47268 4.55892 Alpha virt. eigenvalues -- 4.56781 4.67480 4.67709 4.73601 4.81581 Alpha virt. eigenvalues -- 4.83376 4.86567 5.08502 5.18700 5.30038 Alpha virt. eigenvalues -- 5.32361 5.41623 6.05754 6.82107 6.88322 Alpha virt. eigenvalues -- 7.05735 7.25508 7.30320 23.62747 23.78601 Alpha virt. eigenvalues -- 23.92174 23.94540 23.99053 24.01726 24.05465 Alpha virt. eigenvalues -- 24.06776 24.11235 24.13356 24.17885 24.20211 Alpha virt. eigenvalues -- 24.22938 24.24755 24.31571 50.06287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427518 0.565986 -0.143691 -0.368200 -0.119221 -0.055271 2 C 0.565986 5.013920 0.588375 -0.155943 -0.069802 -0.166417 3 C -0.143691 0.588375 5.241980 0.561552 -0.102387 -0.701791 4 C -0.368200 -0.155943 0.561552 5.648103 1.046961 -0.237299 5 C -0.119221 -0.069802 -0.102387 1.046961 5.911300 0.060874 6 C -0.055271 -0.166417 -0.701791 -0.237299 0.060874 6.470287 7 C 0.149035 -0.104820 -0.121640 -0.325334 -0.424957 0.516291 8 C 0.157509 -0.174055 0.557016 -0.244266 -0.437090 -0.095765 9 H -0.005609 -0.005367 -0.040352 0.014192 0.000054 0.005520 10 H 0.003591 0.005473 0.028799 -0.001735 0.005356 -0.050005 11 C -0.008138 -0.003453 -0.148666 0.068222 0.538805 -0.296344 12 O -0.000201 -0.000087 0.033004 -0.012058 -0.127308 -0.026714 13 C 0.000608 -0.000962 0.039361 0.040352 -0.015374 0.015180 14 H 0.000078 0.000322 0.003024 0.003448 0.005004 -0.001982 15 H -0.000018 -0.000071 -0.001402 -0.003643 -0.009619 -0.013621 16 H 0.000063 0.000160 0.002267 0.002815 0.003881 0.001032 17 H 0.000795 0.005021 0.041861 -0.003430 0.396906 -0.098536 18 H 0.002817 -0.005316 -0.041126 0.381944 -0.036878 0.012612 19 C 0.754340 -0.169916 -0.083636 -0.161027 -0.041568 0.006807 20 C -0.013868 -0.311133 -0.108894 -0.056633 -0.002448 -0.019299 21 C -0.217688 -0.150105 -0.104107 0.163617 0.071761 -0.021879 22 C -0.152523 0.547627 -0.120846 0.205330 0.138748 -0.160582 23 H 0.015988 -0.034951 0.001920 -0.009898 -0.010072 -0.002248 24 H -0.001261 0.034997 0.007262 -0.000357 -0.000230 0.000032 25 C -0.007651 -0.085665 -0.008828 -0.010821 -0.001099 0.000044 26 H 0.010466 0.001234 0.000348 0.000051 0.000003 -0.000000 27 H 0.000174 0.007655 0.000289 0.000119 0.000000 0.000003 28 H -0.002285 0.001340 0.000285 -0.000120 0.000001 -0.000001 29 H 0.001212 0.034676 0.007494 0.001662 0.000077 0.000058 30 H 0.390166 -0.036697 0.002392 0.004284 0.001048 -0.003057 7 8 9 10 11 12 1 C 0.149035 0.157509 -0.005609 0.003591 -0.008138 -0.000201 2 C -0.104820 -0.174055 -0.005367 0.005473 -0.003453 -0.000087 3 C -0.121640 0.557016 -0.040352 0.028799 -0.148666 0.033004 4 C -0.325334 -0.244266 0.014192 -0.001735 0.068222 -0.012058 5 C -0.424957 -0.437090 0.000054 0.005356 0.538805 -0.127308 6 C 0.516291 -0.095765 0.005520 -0.050005 -0.296344 -0.026714 7 C 5.589630 0.857403 -0.046168 0.396605 -0.248506 0.104797 8 C 0.857403 5.886975 0.407743 -0.022162 -0.114168 0.067480 9 H -0.046168 0.407743 0.599113 -0.005908 -0.001079 0.000186 10 H 0.396605 -0.022162 -0.005908 0.532890 -0.032044 0.008780 11 C -0.248506 -0.114168 -0.001079 -0.032044 5.969515 0.143207 12 O 0.104797 0.067480 0.000186 0.008780 0.143207 8.281180 13 C -0.108545 -0.006644 -0.000181 0.005005 -0.205309 -0.011274 14 H 0.006292 0.001183 -0.000000 -0.000001 -0.042266 0.002598 15 H 0.001263 0.000092 -0.000001 -0.000019 -0.035895 0.003876 16 H 0.005664 0.001248 -0.000000 -0.000000 -0.043019 0.002607 17 H 0.014064 -0.002315 0.000130 -0.000423 -0.010513 0.000219 18 H 0.001079 0.008947 -0.000572 0.000104 -0.003832 0.000012 19 C 0.095581 0.187329 -0.007962 0.000055 0.002112 -0.000089 20 C -0.003371 -0.074951 -0.002350 0.000124 -0.002053 -0.000001 21 C -0.046004 -0.154359 0.000923 -0.000083 0.001625 -0.000027 22 C -0.147645 -0.459811 0.001142 0.000776 -0.020152 0.000347 23 H 0.001570 0.004176 0.000078 -0.000000 0.000059 0.000000 24 H 0.000067 0.001540 -0.000000 0.000000 -0.000002 0.000000 25 C 0.001173 -0.003608 -0.000186 0.000001 -0.000016 -0.000000 26 H -0.000001 -0.000126 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000002 0.000129 0.000000 0.000000 -0.000000 -0.000000 28 H 0.000002 0.000036 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000347 -0.000108 0.000063 0.000000 0.000003 0.000000 30 H -0.011876 -0.010217 0.003735 0.000031 -0.000266 0.000002 13 14 15 16 17 18 1 C 0.000608 0.000078 -0.000018 0.000063 0.000795 0.002817 2 C -0.000962 0.000322 -0.000071 0.000160 0.005021 -0.005316 3 C 0.039361 0.003024 -0.001402 0.002267 0.041861 -0.041126 4 C 0.040352 0.003448 -0.003643 0.002815 -0.003430 0.381944 5 C -0.015374 0.005004 -0.009619 0.003881 0.396906 -0.036878 6 C 0.015180 -0.001982 -0.013621 0.001032 -0.098536 0.012612 7 C -0.108545 0.006292 0.001263 0.005664 0.014064 0.001079 8 C -0.006644 0.001183 0.000092 0.001248 -0.002315 0.008947 9 H -0.000181 -0.000000 -0.000001 -0.000000 0.000130 -0.000572 10 H 0.005005 -0.000001 -0.000019 -0.000000 -0.000423 0.000104 11 C -0.205309 -0.042266 -0.035895 -0.043019 -0.010513 -0.003832 12 O -0.011274 0.002598 0.003876 0.002607 0.000219 0.000012 13 C 5.549345 0.389936 0.442387 0.390958 -0.016624 0.001785 14 H 0.389936 0.550136 -0.021601 -0.034537 -0.000847 -0.000007 15 H 0.442387 -0.021601 0.509772 -0.021591 0.000088 -0.000001 16 H 0.390958 -0.034537 -0.021591 0.550053 -0.000817 -0.000008 17 H -0.016624 -0.000847 0.000088 -0.000817 0.587894 -0.007027 18 H 0.001785 -0.000007 -0.000001 -0.000008 -0.007027 0.603634 19 C -0.000249 0.000003 -0.000000 0.000003 -0.000039 -0.000027 20 C 0.000010 0.000001 -0.000000 -0.000002 0.000031 -0.000859 21 C -0.000451 -0.000003 0.000001 -0.000010 0.000064 -0.007769 22 C 0.001535 -0.000071 -0.000004 -0.000148 0.001553 0.007346 23 H -0.000008 -0.000000 -0.000000 -0.000000 0.000061 0.003328 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000066 25 C -0.000015 0.000000 -0.000000 -0.000000 -0.000002 -0.000128 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000075 19 20 21 22 23 24 1 C 0.754340 -0.013868 -0.217688 -0.152523 0.015988 -0.001261 2 C -0.169916 -0.311133 -0.150105 0.547627 -0.034951 0.034997 3 C -0.083636 -0.108894 -0.104107 -0.120846 0.001920 0.007262 4 C -0.161027 -0.056633 0.163617 0.205330 -0.009898 -0.000357 5 C -0.041568 -0.002448 0.071761 0.138748 -0.010072 -0.000230 6 C 0.006807 -0.019299 -0.021879 -0.160582 -0.002248 0.000032 7 C 0.095581 -0.003371 -0.046004 -0.147645 0.001570 0.000067 8 C 0.187329 -0.074951 -0.154359 -0.459811 0.004176 0.001540 9 H -0.007962 -0.002350 0.000923 0.001142 0.000078 -0.000000 10 H 0.000055 0.000124 -0.000083 0.000776 -0.000000 0.000000 11 C 0.002112 -0.002053 0.001625 -0.020152 0.000059 -0.000002 12 O -0.000089 -0.000001 -0.000027 0.000347 0.000000 0.000000 13 C -0.000249 0.000010 -0.000451 0.001535 -0.000008 0.000000 14 H 0.000003 0.000001 -0.000003 -0.000071 -0.000000 -0.000000 15 H -0.000000 -0.000000 0.000001 -0.000004 -0.000000 -0.000000 16 H 0.000003 -0.000002 -0.000010 -0.000148 -0.000000 -0.000000 17 H -0.000039 0.000031 0.000064 0.001553 0.000061 0.000000 18 H -0.000027 -0.000859 -0.007769 0.007346 0.003328 0.000066 19 C 5.509271 0.480992 -0.232085 -0.283211 0.003980 0.010712 20 C 0.480992 5.170534 0.538749 0.001700 0.010798 -0.086505 21 C -0.232085 0.538749 5.465477 0.781645 -0.051224 0.380637 22 C -0.283211 0.001700 0.781645 5.664605 0.384878 0.000748 23 H 0.003980 0.010798 -0.051224 0.384878 0.607025 -0.007290 24 H 0.010712 -0.086505 0.380637 0.000748 -0.007290 0.591442 25 C -0.031473 0.107796 -0.067436 0.001287 0.001712 -0.015165 26 H 0.023200 -0.098875 -0.008884 -0.002193 0.000025 -0.000142 27 H -0.011221 0.033120 -0.016036 -0.000616 0.000008 0.000776 28 H -0.010144 -0.096851 0.024050 0.010714 -0.000064 0.003822 29 H 0.380528 -0.087571 0.012574 -0.002370 0.000118 -0.000469 30 H -0.054054 0.012738 0.002834 0.018716 -0.000616 0.000116 25 26 27 28 29 30 1 C -0.007651 0.010466 0.000174 -0.002285 0.001212 0.390166 2 C -0.085665 0.001234 0.007655 0.001340 0.034676 -0.036697 3 C -0.008828 0.000348 0.000289 0.000285 0.007494 0.002392 4 C -0.010821 0.000051 0.000119 -0.000120 0.001662 0.004284 5 C -0.001099 0.000003 0.000000 0.000001 0.000077 0.001048 6 C 0.000044 -0.000000 0.000003 -0.000001 0.000058 -0.003057 7 C 0.001173 -0.000001 0.000002 0.000002 -0.000347 -0.011876 8 C -0.003608 -0.000126 0.000129 0.000036 -0.000108 -0.010217 9 H -0.000186 0.000000 0.000000 -0.000000 0.000063 0.003735 10 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000031 11 C -0.000016 -0.000000 -0.000000 -0.000000 0.000003 -0.000266 12 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 13 C -0.000015 0.000000 0.000000 0.000000 0.000000 -0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000128 -0.000000 0.000000 0.000000 -0.000000 0.000075 19 C -0.031473 0.023200 -0.011221 -0.010144 0.380528 -0.054054 20 C 0.107796 -0.098875 0.033120 -0.096851 -0.087571 0.012738 21 C -0.067436 -0.008884 -0.016036 0.024050 0.012574 0.002834 22 C 0.001287 -0.002193 -0.000616 0.010714 -0.002370 0.018716 23 H 0.001712 0.000025 0.000008 -0.000064 0.000118 -0.000616 24 H -0.015165 -0.000142 0.000776 0.003822 -0.000469 0.000116 25 C 5.331481 0.441461 0.340635 0.439379 -0.015157 0.001763 26 H 0.441461 0.563027 -0.031901 -0.025768 0.003872 -0.000065 27 H 0.340635 -0.031901 0.565643 -0.032314 0.000751 0.000008 28 H 0.439379 -0.025768 -0.032314 0.563995 -0.000138 0.000025 29 H -0.015157 0.003872 0.000751 -0.000138 0.590455 -0.007186 30 H 0.001763 -0.000065 0.000008 0.000025 -0.007186 0.603073 Mulliken charges: 1 1 C -0.384724 2 C 0.667975 3 C 0.610138 4 C -0.551890 5 C -0.782730 6 C 0.862072 7 C -0.151304 8 C -0.339161 9 H 0.082854 10 H 0.124790 11 C 0.492174 12 O -0.470535 13 C -0.510826 14 H 0.139289 15 H 0.150009 16 H 0.139381 17 H 0.091885 18 H 0.079797 19 C -0.368213 20 C 0.609071 21 C -0.365809 22 C -0.418527 23 H 0.080648 24 H 0.079206 25 C -0.419483 26 H 0.124267 27 H 0.142776 28 H 0.124037 29 H 0.079805 30 H 0.083030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.301695 2 C 0.667975 3 C 0.610138 4 C -0.472093 5 C -0.690845 6 C 0.862072 7 C -0.026514 8 C -0.256307 11 C 0.492174 12 O -0.470535 13 C -0.082147 19 C -0.288408 20 C 0.609071 21 C -0.286603 22 C -0.337880 25 C -0.028403 APT charges: 1 1 C -0.035926 2 C -0.036012 3 C 0.322289 4 C -0.214450 5 C 0.092663 6 C -0.475908 7 C 0.080665 8 C -0.200319 9 H 0.044752 10 H 0.074349 11 C 1.209604 12 O -0.851254 13 C -0.127872 14 H 0.012702 15 H 0.012875 16 H 0.012716 17 H 0.039309 18 H 0.045125 19 C -0.094743 20 C 0.105367 21 C -0.096019 22 C -0.035525 23 H 0.044915 24 H 0.018385 25 C 0.063319 26 H -0.019014 27 H -0.038820 28 H -0.019505 29 H 0.018867 30 H 0.047466 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011540 2 C -0.036012 3 C 0.322289 4 C -0.169325 5 C 0.131972 6 C -0.475908 7 C 0.155014 8 C -0.155567 11 C 1.209604 12 O -0.851254 13 C -0.089579 19 C -0.075876 20 C 0.105367 21 C -0.077634 22 C 0.009390 25 C -0.014019 Electronic spatial extent (au): = 5620.0938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3934 Y= 2.4227 Z= 0.0331 Tot= 4.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.7186 YY= -88.0667 ZZ= -99.4842 XY= 13.3102 XZ= -0.1945 YZ= 0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9621 YY= 6.6898 ZZ= -4.7277 XY= 13.3102 XZ= -0.1945 YZ= 0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.9101 YYY= -0.3330 ZZZ= 0.8162 XYY= -12.1941 XXY= 67.4713 XXZ= 0.8562 XZZ= 13.3609 YZZ= -0.4811 YYZ= -0.6617 XYZ= 0.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6927.0520 YYYY= -701.3773 ZZZZ= -127.9988 XXXY= 335.1508 XXXZ= -4.1742 YYYX= 2.6553 YYYZ= -0.1167 ZZZX= -4.5507 ZZZY= 0.0367 XXYY= -1277.6497 XXZZ= -1186.9906 YYZZ= -156.2991 XXYZ= 0.3671 YYXZ= 3.9209 ZZXY= -2.1068 N-N= 9.523112997658D+02 E-N=-3.427575193069D+03 KE= 6.526377788545D+02 Exact polarizability: 329.809 -1.611 173.077 -0.576 -0.003 99.318 Approx polarizability: 440.263 -13.184 314.203 -0.767 -0.022 163.000 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 --- -75.2232 -6.0160 -1.5271 -1.0390 -0.0009 0.0006 Low frequencies --- 0.0008 22.6151 42.7984 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.9017489 12.6963616 49.7658096 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 -- -75.2231 22.5361 42.7984 Red. masses -- 3.3397 1.0209 4.5321 Frc consts -- 0.0111 0.0003 0.0049 IR Inten -- 0.0617 0.2058 0.0679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 -0.00 -0.01 -0.00 -0.00 -0.08 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.14 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.17 4 6 0.00 0.00 -0.16 -0.00 -0.00 0.01 -0.00 -0.00 -0.18 5 6 0.00 -0.00 -0.14 -0.00 -0.00 0.01 -0.00 -0.00 -0.11 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 7 6 -0.00 0.00 0.14 0.00 -0.00 -0.01 -0.00 -0.00 -0.08 8 6 -0.00 0.00 0.16 0.00 -0.00 -0.01 -0.00 -0.00 -0.15 9 1 -0.00 0.00 0.32 0.00 -0.00 -0.01 -0.00 -0.00 -0.16 10 1 -0.00 -0.00 0.26 0.00 -0.00 -0.01 -0.00 0.00 -0.04 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 12 8 -0.00 -0.00 0.04 0.00 0.00 -0.01 -0.00 0.00 0.15 13 6 0.00 -0.00 -0.04 -0.00 0.00 0.01 -0.00 0.00 0.23 14 1 -0.02 0.04 -0.07 -0.00 -0.01 0.02 -0.10 -0.02 0.22 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.35 16 1 0.02 -0.04 -0.07 -0.00 0.01 0.02 0.10 0.02 0.22 17 1 0.00 -0.00 -0.26 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 18 1 0.00 0.00 -0.32 -0.00 -0.00 0.01 0.00 -0.00 -0.22 19 6 0.00 0.00 -0.17 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 20 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.10 21 6 -0.00 0.00 0.17 0.00 -0.00 0.01 -0.00 -0.00 0.02 22 6 -0.00 0.00 0.18 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 23 1 -0.00 0.00 0.35 -0.00 -0.00 0.02 -0.00 -0.00 -0.15 24 1 -0.00 0.00 0.31 0.00 -0.00 0.02 -0.00 -0.00 0.06 25 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.27 26 1 0.00 0.01 -0.02 -0.00 -0.26 0.50 -0.05 -0.00 0.32 27 1 -0.00 -0.02 -0.00 0.01 0.60 -0.00 0.12 0.00 0.31 28 1 -0.00 0.01 0.01 -0.00 -0.27 -0.50 -0.05 0.00 0.32 29 1 0.00 0.00 -0.30 -0.00 -0.00 -0.02 -0.00 -0.00 0.09 30 1 0.00 0.00 -0.35 0.00 -0.00 -0.02 -0.00 -0.00 -0.11 4 5 6 A A A Frequencies -- 54.3861 108.0065 108.6497 Red. masses -- 4.3693 4.5694 4.5071 Frc consts -- 0.0076 0.0314 0.0313 IR Inten -- 4.1435 1.2713 1.1349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.08 -0.07 0.00 -0.00 -0.00 -0.18 2 6 -0.00 -0.00 -0.03 -0.00 -0.12 0.00 -0.00 -0.00 -0.14 3 6 -0.00 -0.00 -0.03 -0.00 -0.16 -0.00 -0.00 -0.00 0.02 4 6 -0.00 -0.00 0.10 -0.04 -0.14 -0.00 -0.00 -0.00 0.10 5 6 -0.00 -0.00 0.09 -0.05 -0.09 -0.00 -0.00 -0.00 0.17 6 6 -0.00 0.00 0.01 0.00 -0.06 -0.00 -0.00 -0.00 0.16 7 6 0.00 -0.00 -0.11 0.04 -0.09 -0.00 -0.00 -0.00 0.18 8 6 0.00 -0.00 -0.14 0.03 -0.14 -0.00 -0.00 -0.00 0.12 9 1 0.00 -0.00 -0.25 0.06 -0.15 0.00 -0.00 -0.00 0.12 10 1 0.00 -0.00 -0.17 0.08 -0.07 -0.00 -0.00 -0.00 0.20 11 6 -0.00 0.00 0.04 0.01 0.08 0.00 -0.00 0.00 -0.01 12 8 -0.00 0.00 0.33 0.13 0.15 0.00 0.00 0.00 -0.13 13 6 0.00 0.00 -0.30 -0.14 0.18 0.00 -0.00 0.00 -0.09 14 1 0.10 0.17 -0.39 -0.21 0.15 0.00 0.11 -0.00 -0.06 15 1 0.00 0.00 -0.36 -0.11 0.30 -0.00 -0.00 0.00 -0.23 16 1 -0.10 -0.17 -0.39 -0.21 0.16 0.00 -0.11 0.01 -0.06 17 1 -0.00 0.00 0.19 -0.08 -0.07 -0.00 -0.00 -0.00 0.20 18 1 -0.00 -0.00 0.20 -0.06 -0.15 -0.00 -0.00 -0.00 0.09 19 6 -0.00 0.00 -0.06 -0.08 0.04 0.00 -0.00 0.00 -0.12 20 6 -0.00 -0.00 0.01 0.00 0.09 0.00 0.00 0.00 -0.02 21 6 0.00 0.00 0.06 0.09 0.03 0.00 0.00 0.00 -0.12 22 6 -0.00 0.00 0.04 0.08 -0.07 0.00 0.00 -0.00 -0.18 23 1 -0.00 0.00 0.08 0.14 -0.11 0.00 0.00 -0.00 -0.22 24 1 0.00 0.00 0.12 0.16 0.07 0.00 0.00 0.00 -0.11 25 6 0.00 0.00 0.04 0.00 0.23 -0.00 0.01 0.00 0.25 26 1 -0.01 -0.01 0.07 -0.09 0.30 -0.05 -0.09 0.00 0.33 27 1 0.02 0.02 0.05 0.00 0.22 -0.00 0.21 0.00 0.32 28 1 -0.01 -0.01 0.03 0.10 0.30 0.04 -0.09 0.00 0.33 29 1 -0.00 0.00 -0.11 -0.16 0.08 0.00 -0.00 0.00 -0.10 30 1 -0.00 0.00 -0.13 -0.14 -0.10 0.00 -0.00 -0.00 -0.22 7 8 9 A A A Frequencies -- 146.7592 215.6052 219.6954 Red. masses -- 1.0313 3.9713 4.7705 Frc consts -- 0.0131 0.1088 0.1357 IR Inten -- 0.0171 4.7261 0.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.06 -0.12 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.01 -0.14 -0.00 -0.00 0.00 -0.16 3 6 -0.00 -0.00 0.00 -0.01 -0.05 -0.00 0.00 0.00 -0.23 4 6 -0.00 -0.00 0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.14 5 6 -0.00 0.00 0.02 -0.06 0.13 0.00 0.01 -0.00 0.14 6 6 -0.00 0.00 0.01 0.01 0.17 0.00 0.00 -0.00 0.26 7 6 0.00 0.00 0.00 0.07 0.13 0.00 0.00 -0.00 0.14 8 6 0.00 -0.00 -0.00 0.08 0.01 -0.00 0.00 0.00 -0.13 9 1 0.00 -0.00 -0.01 0.14 -0.03 -0.00 -0.00 0.00 -0.23 10 1 0.00 0.00 -0.01 0.15 0.17 0.00 -0.00 -0.01 0.19 11 6 -0.00 0.00 0.01 0.01 0.06 0.00 0.01 -0.00 0.09 12 8 0.00 0.00 -0.03 -0.15 -0.03 -0.00 0.01 0.00 -0.10 13 6 0.00 0.00 -0.00 0.23 -0.08 -0.00 0.00 0.00 -0.06 14 1 -0.39 0.32 -0.33 0.34 -0.04 0.00 0.11 0.07 -0.08 15 1 -0.00 0.00 0.53 0.19 -0.28 -0.01 0.00 0.01 -0.19 16 1 0.39 -0.32 -0.32 0.33 -0.04 0.00 -0.11 -0.07 -0.08 17 1 -0.00 0.00 0.02 -0.13 0.17 0.00 0.01 -0.01 0.20 18 1 -0.00 -0.00 0.02 -0.14 -0.03 -0.00 0.01 0.00 -0.25 19 6 -0.00 -0.00 -0.00 -0.07 -0.05 0.00 -0.00 0.00 0.16 20 6 -0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.01 0.00 0.14 21 6 0.00 0.00 -0.00 0.04 -0.06 0.00 -0.01 0.00 0.16 22 6 0.00 -0.00 -0.00 0.02 -0.12 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 0.05 -0.14 0.00 -0.01 0.00 -0.02 24 1 0.00 0.00 -0.00 0.08 -0.03 0.00 -0.01 0.00 0.22 25 6 0.00 0.00 0.00 -0.02 0.17 -0.00 -0.01 -0.00 -0.15 26 1 -0.00 0.00 0.00 -0.15 0.24 -0.03 0.11 -0.00 -0.26 27 1 0.00 0.00 0.00 -0.02 0.20 -0.00 -0.27 -0.00 -0.24 28 1 -0.00 0.00 0.01 0.12 0.24 0.02 0.10 -0.01 -0.26 29 1 -0.00 0.00 -0.00 -0.11 -0.03 0.01 -0.00 0.00 0.22 30 1 -0.00 -0.00 -0.00 -0.09 -0.14 -0.00 -0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 242.6969 318.3880 331.0217 Red. masses -- 6.6341 3.9063 3.1253 Frc consts -- 0.2302 0.2333 0.2018 IR Inten -- 0.0669 0.4890 1.2770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 -0.00 0.00 0.00 -0.16 0.04 -0.04 -0.01 2 6 -0.10 0.03 0.00 0.00 -0.00 -0.17 0.00 0.01 0.00 3 6 -0.02 0.00 0.01 0.00 0.00 0.03 0.01 0.13 0.00 4 6 0.07 -0.04 0.01 0.00 0.00 0.16 0.06 0.11 -0.00 5 6 0.10 -0.06 -0.01 0.00 0.00 -0.01 0.07 0.00 0.00 6 6 0.15 -0.04 -0.01 -0.00 0.00 -0.19 0.02 -0.04 0.00 7 6 0.07 -0.01 -0.01 0.00 -0.00 -0.01 -0.04 0.01 -0.00 8 6 0.04 0.02 0.01 0.00 0.00 0.15 -0.04 0.11 -0.00 9 1 0.06 0.00 0.02 -0.00 0.00 0.31 -0.09 0.15 -0.00 10 1 0.01 -0.04 -0.01 0.00 0.00 0.05 -0.12 -0.03 -0.00 11 6 0.22 -0.00 -0.01 -0.00 -0.00 -0.10 0.02 -0.06 0.00 12 8 0.29 0.04 0.01 -0.00 -0.00 0.06 0.07 -0.03 -0.00 13 6 0.24 0.00 0.00 -0.01 0.00 0.03 -0.09 0.00 -0.00 14 1 0.26 0.01 0.01 -0.10 -0.07 0.05 -0.16 -0.02 -0.00 15 1 0.23 -0.04 0.01 -0.01 0.00 0.13 -0.07 0.12 -0.00 16 1 0.27 0.02 0.00 0.08 0.07 0.05 -0.16 -0.03 -0.00 17 1 0.08 -0.05 -0.01 0.00 0.00 0.03 0.13 -0.03 0.00 18 1 0.11 -0.01 0.02 0.00 0.00 0.32 0.12 0.14 -0.01 19 6 -0.17 0.04 -0.01 0.00 -0.00 0.11 0.02 -0.14 0.01 20 6 -0.22 0.01 -0.00 0.00 -0.00 0.22 -0.01 -0.15 -0.00 21 6 -0.19 -0.00 -0.01 0.00 -0.00 0.11 -0.04 -0.14 -0.01 22 6 -0.16 0.01 -0.01 0.00 -0.00 -0.16 -0.05 -0.04 0.01 23 1 -0.19 0.02 -0.01 0.00 -0.00 -0.30 -0.10 -0.02 0.02 24 1 -0.17 0.01 -0.01 0.00 -0.00 0.12 -0.10 -0.18 -0.02 25 6 -0.24 -0.03 0.01 -0.01 0.00 -0.09 -0.01 0.21 0.00 26 1 -0.21 -0.05 0.01 0.13 0.01 -0.22 -0.31 0.37 -0.02 27 1 -0.23 -0.04 0.01 -0.32 0.01 -0.21 -0.01 0.32 0.00 28 1 -0.28 -0.05 0.01 0.14 -0.00 -0.22 0.29 0.36 0.03 29 1 -0.14 0.02 -0.01 0.01 -0.00 0.11 0.08 -0.18 0.02 30 1 -0.17 0.03 -0.01 0.00 0.00 -0.30 0.08 -0.02 -0.01 13 14 15 A A A Frequencies -- 398.3681 406.6416 417.0768 Red. masses -- 2.7317 3.6448 2.9042 Frc consts -- 0.2554 0.3551 0.2976 IR Inten -- 0.0132 1.4713 0.0336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.13 0.06 0.04 0.00 -0.00 0.00 -0.14 2 6 -0.00 0.01 0.00 -0.04 0.09 -0.01 0.00 0.00 -0.00 3 6 -0.01 -0.01 0.00 -0.09 -0.02 -0.00 0.01 -0.01 -0.01 4 6 -0.01 -0.01 -0.12 -0.09 -0.05 0.03 0.01 -0.00 0.14 5 6 -0.01 -0.01 0.14 -0.09 -0.09 -0.02 0.01 0.01 -0.14 6 6 -0.01 -0.00 -0.00 -0.07 -0.07 -0.00 0.01 0.01 0.00 7 6 -0.01 -0.01 -0.15 -0.12 -0.08 0.03 0.01 0.00 0.16 8 6 -0.01 -0.01 0.12 -0.13 -0.05 -0.02 0.01 -0.00 -0.15 9 1 -0.01 -0.01 0.33 -0.14 -0.04 -0.05 0.02 -0.01 -0.32 10 1 -0.01 -0.01 -0.31 -0.17 -0.11 0.06 0.02 0.01 0.34 11 6 -0.00 0.01 0.01 -0.02 0.09 -0.00 -0.00 -0.00 -0.01 12 8 0.00 0.01 0.00 0.06 0.14 0.00 -0.01 -0.01 -0.00 13 6 0.02 0.00 -0.00 0.21 -0.00 0.00 -0.01 0.00 0.00 14 1 0.05 0.02 -0.01 0.40 0.06 0.01 -0.04 -0.02 0.01 15 1 0.01 -0.03 -0.01 0.13 -0.34 0.00 -0.01 0.02 0.02 16 1 0.02 -0.01 -0.01 0.41 0.07 -0.00 -0.01 0.01 0.01 17 1 -0.01 -0.01 0.31 -0.07 -0.11 -0.05 0.00 0.01 -0.34 18 1 -0.01 -0.01 -0.31 -0.07 -0.05 0.06 -0.00 -0.01 0.31 19 6 0.01 -0.00 0.15 0.08 -0.07 -0.00 -0.00 0.01 0.14 20 6 0.01 -0.00 0.00 0.08 -0.08 -0.00 -0.01 0.01 -0.01 21 6 -0.00 0.00 -0.15 -0.01 -0.02 0.01 -0.00 0.00 -0.14 22 6 -0.00 0.01 0.13 -0.03 0.09 -0.00 0.00 -0.00 0.15 23 1 -0.01 0.01 0.34 -0.06 0.11 -0.01 -0.00 0.00 0.33 24 1 -0.01 -0.00 -0.31 -0.12 -0.08 0.01 0.00 0.00 -0.31 25 6 0.01 -0.00 -0.00 0.11 0.06 -0.00 -0.01 -0.01 0.00 26 1 0.00 0.00 -0.00 -0.01 0.12 -0.01 -0.01 -0.01 0.00 27 1 0.00 0.00 -0.00 0.12 0.11 -0.00 -0.00 -0.01 0.00 28 1 0.02 0.00 -0.00 0.24 0.12 0.01 -0.02 -0.01 0.00 29 1 0.01 -0.00 0.31 0.12 -0.09 0.00 -0.00 0.00 0.31 30 1 0.01 0.01 -0.36 0.15 0.09 0.01 -0.01 0.00 -0.31 16 17 18 A A A Frequencies -- 437.8302 468.0567 490.5757 Red. masses -- 4.4424 2.9732 4.4000 Frc consts -- 0.5017 0.3838 0.6239 IR Inten -- 4.4906 14.7924 2.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.18 -0.01 0.00 -0.00 -0.09 0.01 0.03 -0.01 2 6 -0.06 -0.16 -0.01 0.00 -0.00 0.15 -0.09 0.06 0.01 3 6 -0.09 0.13 -0.01 0.00 0.01 0.19 -0.11 -0.10 0.01 4 6 -0.04 0.13 0.01 0.00 0.01 -0.03 -0.16 -0.09 -0.00 5 6 -0.02 0.01 -0.00 0.00 -0.00 -0.10 -0.14 0.09 -0.01 6 6 -0.03 -0.03 -0.01 -0.00 -0.01 0.14 0.04 0.13 0.01 7 6 -0.14 0.05 0.01 -0.01 -0.01 -0.08 0.03 0.17 -0.01 8 6 -0.14 0.16 -0.00 -0.01 0.00 -0.04 0.01 -0.03 -0.00 9 1 -0.21 0.20 0.00 -0.01 0.01 -0.23 0.18 -0.12 -0.01 10 1 -0.26 -0.02 0.02 -0.01 -0.01 -0.29 0.09 0.20 -0.02 11 6 0.04 -0.05 -0.00 -0.01 0.00 0.13 0.14 -0.14 0.01 12 8 0.17 0.02 0.00 -0.00 0.01 -0.05 0.19 -0.13 -0.00 13 6 0.03 -0.04 0.00 0.01 0.00 -0.00 -0.07 -0.07 -0.00 14 1 0.04 -0.04 0.00 0.13 0.13 -0.06 -0.28 -0.13 -0.01 15 1 0.03 -0.07 0.00 0.00 -0.02 -0.13 0.00 0.26 -0.01 16 1 0.05 -0.03 0.00 -0.10 -0.12 -0.06 -0.29 -0.15 0.00 17 1 0.02 -0.01 0.00 0.01 -0.01 -0.33 -0.34 0.21 -0.02 18 1 0.06 0.19 0.01 0.01 0.01 -0.20 -0.24 -0.14 -0.01 19 6 -0.07 0.02 0.02 0.00 0.00 -0.04 0.03 -0.04 0.00 20 6 0.07 0.11 -0.00 -0.00 0.00 0.20 0.08 -0.03 0.01 21 6 0.11 0.07 -0.01 0.01 -0.00 -0.04 -0.03 0.03 0.00 22 6 0.08 -0.13 0.01 0.01 -0.01 -0.09 -0.05 0.11 -0.01 23 1 0.24 -0.22 0.03 0.01 -0.01 -0.33 -0.06 0.11 -0.02 24 1 0.20 0.12 -0.01 0.01 0.00 -0.27 -0.13 -0.02 -0.01 25 6 0.10 -0.08 -0.00 -0.01 -0.00 -0.01 0.12 0.01 -0.00 26 1 0.28 -0.17 0.01 0.10 -0.00 -0.10 0.08 0.04 -0.01 27 1 0.10 -0.15 -0.00 -0.24 -0.00 -0.09 0.11 0.03 -0.01 28 1 -0.08 -0.16 -0.01 0.10 -0.01 -0.10 0.17 0.04 -0.00 29 1 -0.23 0.12 0.03 0.00 0.00 -0.26 0.02 -0.04 -0.01 30 1 -0.18 -0.23 -0.02 -0.00 -0.00 -0.33 0.11 0.09 -0.02 19 20 21 A A A Frequencies -- 545.1464 582.2964 598.8456 Red. masses -- 2.5625 5.0253 2.1507 Frc consts -- 0.4487 1.0039 0.4544 IR Inten -- 2.7945 10.2907 11.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.10 0.08 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.20 0.16 0.00 -0.01 0.00 0.00 0.03 3 6 0.00 -0.00 -0.15 0.10 -0.03 0.00 0.00 -0.00 -0.12 4 6 -0.00 0.00 -0.07 -0.06 0.07 0.00 0.00 0.00 0.04 5 6 -0.00 0.00 0.10 -0.08 0.13 0.00 0.00 0.00 -0.05 6 6 -0.00 0.00 -0.07 -0.14 0.05 0.00 -0.00 0.00 -0.13 7 6 -0.00 0.00 0.09 -0.03 0.00 -0.00 0.00 -0.00 -0.03 8 6 -0.00 -0.00 -0.06 -0.01 -0.07 0.00 0.00 -0.00 0.03 9 1 -0.00 -0.00 0.13 -0.04 -0.05 -0.01 -0.00 -0.00 0.37 10 1 -0.00 0.00 0.31 0.10 0.07 -0.01 0.00 0.00 0.24 11 6 0.00 -0.00 -0.12 -0.13 -0.05 -0.00 -0.00 -0.00 0.24 12 8 0.00 0.00 0.04 0.21 0.13 0.00 0.00 0.00 -0.07 13 6 -0.00 -0.00 -0.01 -0.08 -0.24 -0.00 -0.00 -0.00 0.03 14 1 -0.11 -0.14 0.06 0.07 -0.19 0.01 0.27 0.34 -0.15 15 1 -0.00 -0.00 0.12 -0.15 -0.52 0.00 -0.00 -0.01 -0.26 16 1 0.11 0.13 0.06 0.08 -0.18 -0.00 -0.27 -0.35 -0.15 17 1 -0.00 0.00 0.34 -0.06 0.12 -0.01 0.00 0.00 0.20 18 1 -0.00 -0.00 0.13 -0.20 -0.01 -0.01 -0.00 0.00 0.38 19 6 0.00 0.00 -0.07 0.08 0.08 -0.00 -0.00 0.00 -0.01 20 6 -0.00 -0.00 0.14 -0.10 -0.00 -0.01 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.07 0.06 -0.08 -0.00 -0.00 -0.00 -0.01 22 6 0.00 -0.00 0.03 0.09 -0.06 0.00 0.00 -0.00 0.02 23 1 0.00 -0.00 -0.28 -0.01 -0.01 0.03 -0.00 -0.00 -0.07 24 1 0.00 -0.00 -0.41 0.18 -0.02 0.02 0.00 -0.00 -0.07 25 6 -0.00 0.00 0.01 -0.21 0.00 0.01 -0.00 -0.00 0.00 26 1 0.06 -0.00 -0.05 -0.21 0.01 0.00 -0.01 -0.00 0.01 27 1 -0.15 0.00 -0.04 -0.20 0.01 0.01 0.01 -0.00 0.01 28 1 0.06 -0.00 -0.05 -0.20 0.01 0.01 -0.01 0.00 0.01 29 1 0.00 0.00 -0.41 0.20 0.01 0.02 0.00 0.00 -0.07 30 1 0.00 0.00 -0.28 0.03 0.04 0.03 -0.00 0.00 -0.07 22 23 24 A A A Frequencies -- 645.4223 647.0089 666.6696 Red. masses -- 5.1676 5.3898 7.0104 Frc consts -- 1.2683 1.3294 1.8357 IR Inten -- 6.8342 11.1211 0.2480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.00 -0.20 0.03 -0.00 -0.22 0.18 -0.00 2 6 -0.09 -0.04 0.01 -0.08 0.04 0.01 0.00 0.09 -0.00 3 6 0.03 0.05 0.00 0.03 -0.06 0.00 -0.00 0.07 -0.00 4 6 -0.06 0.11 -0.00 0.23 -0.09 -0.00 -0.17 0.14 -0.00 5 6 -0.06 -0.07 0.00 0.23 0.15 0.00 -0.18 -0.12 -0.00 6 6 -0.01 -0.05 0.00 -0.00 0.07 0.00 -0.00 -0.06 -0.00 7 6 0.23 -0.12 0.00 -0.06 0.10 -0.00 0.17 -0.12 0.00 8 6 0.24 0.08 -0.00 -0.06 -0.11 -0.00 0.16 0.14 0.00 9 1 0.19 0.10 -0.00 0.01 -0.15 0.00 0.06 0.19 0.00 10 1 0.26 -0.11 -0.00 0.06 0.17 -0.00 0.10 -0.16 0.00 11 6 -0.13 0.03 -0.00 -0.14 0.02 -0.00 0.01 0.00 0.00 12 8 0.03 0.11 0.00 0.03 0.12 0.00 -0.00 -0.01 -0.00 13 6 -0.10 -0.18 -0.00 -0.09 -0.14 -0.00 -0.00 -0.02 0.00 14 1 0.04 -0.14 0.01 0.07 -0.09 0.01 -0.02 -0.02 -0.00 15 1 -0.16 -0.44 0.00 -0.16 -0.42 0.00 0.01 0.01 -0.00 16 1 0.04 -0.13 -0.00 0.08 -0.08 -0.01 -0.02 -0.02 0.00 17 1 0.04 -0.12 -0.00 0.22 0.15 -0.00 -0.11 -0.16 -0.00 18 1 -0.01 0.14 0.00 0.17 -0.12 0.00 -0.06 0.19 -0.00 19 6 0.02 0.02 0.01 -0.20 -0.14 0.01 -0.24 -0.16 0.00 20 6 0.05 0.04 0.00 0.05 -0.05 0.00 -0.00 -0.09 0.00 21 6 -0.18 0.14 0.01 0.03 -0.03 0.01 0.24 -0.17 -0.00 22 6 -0.19 -0.01 -0.00 0.02 0.11 -0.00 0.24 0.18 0.00 23 1 -0.13 -0.05 -0.03 0.02 0.12 -0.02 0.11 0.24 0.00 24 1 -0.25 0.10 -0.01 -0.10 -0.10 -0.01 0.16 -0.21 -0.00 25 6 0.16 0.02 -0.01 0.15 -0.02 -0.01 -0.01 -0.04 0.00 26 1 0.13 0.03 -0.00 0.18 -0.04 0.01 0.06 -0.08 0.01 27 1 0.17 0.03 -0.00 0.17 -0.04 -0.00 -0.01 -0.07 -0.00 28 1 0.18 0.03 0.01 0.12 -0.04 -0.00 -0.07 -0.08 -0.01 29 1 -0.11 0.09 -0.01 -0.25 -0.10 -0.01 -0.15 -0.21 0.00 30 1 0.02 -0.10 -0.03 -0.13 0.07 -0.03 -0.10 0.24 -0.00 25 26 27 A A A Frequencies -- 723.7367 745.5980 766.7018 Red. masses -- 2.8370 2.9689 5.2946 Frc consts -- 0.8755 0.9724 1.8337 IR Inten -- 0.0019 4.4704 4.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.11 -0.00 0.00 0.05 -0.09 0.08 0.01 2 6 -0.01 0.00 -0.20 0.00 -0.00 -0.01 0.08 -0.00 -0.02 3 6 -0.01 0.00 -0.02 0.00 -0.00 -0.22 0.18 -0.00 0.01 4 6 0.00 -0.01 0.05 -0.00 0.00 0.11 -0.04 0.23 -0.00 5 6 0.00 -0.00 -0.01 -0.00 0.00 -0.13 -0.02 0.22 0.01 6 6 0.00 -0.00 -0.01 -0.00 0.00 0.25 -0.16 0.00 -0.01 7 6 0.00 0.00 -0.01 -0.00 -0.00 -0.13 -0.02 -0.20 0.01 8 6 0.00 0.01 0.05 -0.00 -0.00 0.12 -0.03 -0.23 -0.00 9 1 0.01 0.00 -0.10 -0.01 -0.00 0.38 -0.25 -0.11 -0.04 10 1 0.00 0.00 -0.10 0.00 -0.00 -0.35 0.18 -0.10 0.00 11 6 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.05 -0.07 0.00 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.05 -0.10 -0.00 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.03 0.09 0.13 0.00 14 1 0.02 0.02 -0.01 -0.12 -0.16 0.06 0.02 0.11 -0.01 15 1 -0.01 -0.02 -0.02 0.00 0.01 0.10 0.14 0.31 -0.01 16 1 -0.02 -0.03 -0.01 0.12 0.17 0.06 0.00 0.09 -0.00 17 1 0.00 -0.00 -0.13 0.00 0.00 -0.31 0.15 0.13 -0.00 18 1 0.01 -0.00 -0.12 -0.01 0.00 0.43 -0.27 0.12 -0.04 19 6 0.00 -0.01 -0.16 -0.00 0.00 0.01 -0.08 0.05 -0.00 20 6 0.01 -0.00 0.21 -0.00 0.00 -0.02 -0.01 0.00 0.02 21 6 0.00 0.01 -0.16 -0.00 -0.00 0.01 -0.08 -0.04 -0.01 22 6 0.00 0.01 0.11 -0.00 -0.00 0.05 -0.09 -0.08 0.01 23 1 0.01 0.01 0.51 -0.01 -0.00 -0.23 -0.22 -0.01 0.02 24 1 -0.01 0.00 -0.21 0.00 -0.00 -0.19 -0.09 -0.05 -0.04 25 6 -0.00 0.00 0.04 0.00 -0.00 -0.01 0.18 -0.00 -0.01 26 1 0.14 0.01 -0.10 -0.03 -0.00 0.03 0.19 -0.01 -0.00 27 1 -0.32 0.00 -0.08 0.08 -0.00 0.02 0.18 -0.00 -0.00 28 1 0.14 -0.01 -0.10 -0.03 0.01 0.03 0.19 0.00 -0.00 29 1 -0.01 -0.00 -0.22 0.00 0.00 -0.19 -0.09 0.05 -0.04 30 1 0.01 -0.01 0.51 -0.01 0.00 -0.22 -0.22 0.02 0.02 28 29 30 A A A Frequencies -- 818.6268 824.9111 829.2329 Red. masses -- 1.3340 1.6852 3.1924 Frc consts -- 0.5267 0.6756 1.2934 IR Inten -- 23.4416 36.8376 17.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.09 0.02 -0.07 -0.00 -0.05 0.18 -0.01 2 6 -0.01 -0.00 0.03 -0.03 0.00 0.08 0.07 -0.00 0.05 3 6 0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.00 0.01 4 6 0.00 0.01 -0.09 0.00 0.04 0.01 -0.00 -0.08 -0.02 5 6 0.00 0.01 -0.07 0.01 0.04 -0.02 -0.02 -0.08 -0.03 6 6 -0.01 0.00 0.04 -0.02 0.00 0.05 0.05 -0.00 0.05 7 6 0.00 -0.01 0.01 0.01 -0.03 -0.04 -0.02 0.08 -0.03 8 6 0.00 -0.01 0.04 0.00 -0.03 -0.05 -0.00 0.08 -0.03 9 1 -0.00 -0.01 -0.17 -0.01 -0.03 0.40 0.01 0.07 0.26 10 1 0.01 -0.00 -0.13 0.04 -0.02 0.22 -0.10 0.03 0.14 11 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 12 8 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 13 6 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.03 -0.01 14 1 -0.02 -0.04 0.01 -0.03 -0.04 0.02 -0.05 -0.08 0.02 15 1 0.00 0.01 0.03 0.01 0.03 0.03 -0.03 -0.06 0.03 16 1 0.03 0.04 0.01 0.04 0.07 0.02 0.01 0.02 0.02 17 1 0.01 0.01 0.42 0.04 0.02 0.04 -0.08 -0.05 0.14 18 1 -0.00 0.01 0.53 -0.01 0.03 0.09 0.02 -0.07 0.20 19 6 -0.00 -0.01 -0.06 0.00 -0.06 -0.01 -0.01 0.16 -0.02 20 6 0.01 -0.00 0.02 0.02 0.00 0.02 -0.05 0.00 0.03 21 6 0.00 0.01 0.01 0.00 0.06 -0.07 -0.02 -0.16 -0.06 22 6 0.00 0.01 0.03 0.02 0.07 -0.11 -0.06 -0.18 -0.08 23 1 0.01 0.01 -0.15 0.07 0.05 0.54 -0.19 -0.11 0.42 24 1 -0.01 0.01 -0.07 -0.04 0.04 0.58 0.08 -0.11 0.43 25 6 -0.01 -0.00 0.01 -0.06 0.00 0.02 0.15 -0.00 0.01 26 1 0.02 0.01 -0.03 0.01 0.01 -0.05 0.22 -0.01 -0.04 27 1 -0.09 0.01 -0.02 -0.20 -0.00 -0.04 0.05 -0.00 -0.03 28 1 0.03 -0.00 -0.03 -0.00 -0.02 -0.06 0.22 -0.00 -0.04 29 1 -0.01 -0.01 0.44 -0.04 -0.04 0.10 0.09 0.11 0.12 30 1 0.01 -0.01 0.47 0.07 -0.04 -0.02 -0.18 0.11 0.07 31 32 33 A A A Frequencies -- 845.9653 865.4903 958.1480 Red. masses -- 1.3073 1.8986 1.4269 Frc consts -- 0.5512 0.8379 0.7718 IR Inten -- 1.0958 7.5816 8.3851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.07 0.00 -0.00 0.04 -0.00 -0.00 0.07 2 6 0.00 -0.00 0.05 -0.00 -0.00 -0.14 -0.00 0.00 -0.04 3 6 0.00 -0.00 -0.04 -0.00 0.00 0.17 0.00 0.00 0.03 4 6 -0.00 -0.00 0.07 0.00 0.00 -0.06 -0.00 0.01 -0.05 5 6 -0.00 -0.00 0.05 0.00 0.00 -0.03 0.00 -0.00 0.05 6 6 0.00 -0.00 0.00 -0.00 0.00 0.06 0.01 0.00 -0.01 7 6 -0.00 0.00 -0.05 0.00 -0.00 -0.06 -0.00 -0.01 0.01 8 6 -0.00 0.00 -0.04 0.00 -0.00 -0.13 -0.01 -0.01 -0.01 9 1 -0.00 0.00 0.37 -0.00 -0.00 0.60 -0.03 -0.01 0.04 10 1 -0.00 0.00 0.25 -0.00 0.00 0.50 -0.01 -0.02 -0.05 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.03 -0.01 12 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 0.01 14 1 0.00 0.00 -0.00 -0.06 -0.09 0.03 -0.09 -0.04 -0.02 15 1 -0.00 -0.00 -0.01 -0.00 0.00 0.06 0.04 0.10 -0.02 16 1 -0.00 -0.01 -0.00 0.06 0.09 0.03 -0.13 -0.10 0.00 17 1 -0.00 -0.00 -0.40 -0.00 0.00 0.26 -0.00 0.00 -0.28 18 1 0.00 -0.00 -0.38 0.00 0.00 0.19 0.00 0.01 0.21 19 6 -0.00 0.01 -0.06 0.00 -0.00 0.01 0.00 0.00 -0.05 20 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.03 0.00 0.00 0.03 0.00 -0.00 -0.09 22 6 -0.00 -0.00 0.02 0.00 0.00 0.06 -0.00 -0.00 0.09 23 1 -0.00 -0.00 -0.24 0.00 0.00 -0.16 -0.00 -0.00 -0.50 24 1 0.00 -0.00 -0.17 0.00 0.00 -0.33 -0.01 -0.00 0.51 25 6 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 26 1 0.02 0.01 -0.02 -0.04 -0.01 0.03 0.07 0.01 -0.06 27 1 -0.05 0.01 -0.01 0.08 0.00 0.02 -0.14 -0.00 -0.03 28 1 0.04 -0.00 -0.02 -0.04 0.01 0.03 0.06 -0.02 -0.06 29 1 -0.00 0.00 0.47 0.00 -0.00 -0.18 -0.01 0.00 0.32 30 1 -0.01 0.00 0.41 0.00 -0.00 -0.04 -0.01 -0.00 -0.38 34 35 36 A A A Frequencies -- 958.6076 965.7722 973.2726 Red. masses -- 2.0945 1.3662 1.3580 Frc consts -- 1.1340 0.7508 0.7579 IR Inten -- 57.3931 0.0479 0.0911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.00 0.00 0.09 0.00 -0.00 -0.05 2 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 4 6 0.00 -0.04 -0.02 -0.00 -0.00 0.07 -0.00 -0.00 0.08 5 6 -0.00 0.01 0.02 0.00 0.00 -0.09 0.00 0.00 -0.08 6 6 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 7 6 0.01 0.05 0.00 0.00 0.00 0.02 0.00 -0.00 -0.02 8 6 0.06 0.06 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 9 1 0.12 0.02 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.08 10 1 0.03 0.07 -0.02 0.00 0.00 -0.08 0.00 0.00 0.15 11 6 -0.12 -0.13 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 12 8 0.06 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.05 0.18 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 14 1 0.45 0.30 0.05 -0.01 -0.03 0.01 -0.03 -0.06 0.02 15 1 -0.17 -0.41 -0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.04 16 1 0.43 0.28 -0.05 0.02 0.03 0.01 0.03 0.06 0.02 17 1 0.02 -0.01 -0.11 -0.00 0.00 0.49 -0.00 0.00 0.47 18 1 -0.02 -0.05 0.08 0.00 -0.00 -0.38 0.00 -0.00 -0.45 19 6 -0.00 0.01 -0.02 0.00 0.00 -0.10 0.00 -0.00 0.06 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.01 -0.03 0.00 -0.00 0.04 -0.00 -0.00 -0.08 22 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.02 -0.00 -0.00 0.08 23 1 -0.01 0.00 -0.18 0.00 0.00 0.07 -0.00 -0.00 -0.42 24 1 -0.00 -0.00 0.19 0.00 -0.00 -0.19 -0.00 -0.00 0.44 25 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 26 1 0.03 0.00 -0.02 0.02 0.01 -0.03 0.02 -0.00 -0.01 27 1 -0.04 0.00 -0.01 -0.06 0.01 -0.01 -0.02 -0.01 -0.00 28 1 0.03 -0.00 -0.02 0.04 -0.00 -0.02 0.00 -0.01 -0.01 29 1 0.00 0.01 0.11 -0.00 0.00 0.54 0.00 0.00 -0.29 30 1 0.02 0.02 -0.13 -0.00 0.00 -0.48 0.00 -0.00 0.23 37 38 39 A A A Frequencies -- 997.2635 1008.8600 1024.9429 Red. masses -- 1.3572 1.4150 6.6249 Frc consts -- 0.7953 0.8485 4.1005 IR Inten -- 0.6487 0.0067 10.3146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.03 0.02 0.00 -0.01 0.07 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.04 -0.00 0.27 -0.00 0.00 3 6 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.27 -0.01 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.08 0.00 5 6 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.14 -0.27 -0.00 6 6 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.13 -0.00 0.00 0.00 -0.12 0.28 -0.00 8 6 -0.00 0.00 0.10 -0.00 0.01 -0.00 -0.01 -0.07 0.00 9 1 0.00 -0.00 -0.55 -0.03 0.02 0.00 0.07 -0.11 -0.00 10 1 -0.00 0.00 0.77 -0.00 0.00 -0.00 -0.03 0.34 0.00 11 6 -0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 12 8 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.05 -0.10 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.06 0.00 0.00 -0.00 0.00 -0.01 0.00 16 1 0.05 0.10 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 -0.35 0.00 18 1 0.00 0.00 0.06 0.03 0.02 -0.00 0.07 0.11 -0.00 19 6 0.00 0.00 -0.02 -0.00 0.06 0.00 -0.13 -0.25 -0.01 20 6 0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.01 0.00 0.02 21 6 0.00 0.00 0.01 0.00 0.06 -0.00 -0.13 0.25 -0.01 22 6 0.00 0.00 -0.01 0.03 0.02 -0.00 -0.02 -0.07 0.00 23 1 0.00 0.00 0.04 0.13 -0.03 -0.00 0.04 -0.09 -0.01 24 1 0.00 -0.00 -0.04 0.02 0.08 0.03 -0.07 0.29 0.04 25 6 0.00 -0.00 0.00 -0.00 -0.15 -0.00 0.02 0.00 -0.02 26 1 0.00 0.00 -0.01 -0.62 0.18 -0.05 -0.03 -0.01 0.03 27 1 -0.01 0.00 -0.00 0.01 0.28 -0.00 0.08 -0.01 0.01 28 1 0.01 0.00 -0.00 0.62 0.17 0.06 -0.05 0.00 0.03 29 1 -0.00 0.00 0.10 -0.02 0.08 -0.03 -0.07 -0.30 0.04 30 1 -0.00 0.00 -0.14 -0.13 -0.03 0.00 0.05 0.09 -0.01 40 41 42 A A A Frequencies -- 1034.2223 1040.9137 1047.7080 Red. masses -- 2.8425 2.5928 1.8971 Frc consts -- 1.7914 1.6552 1.2270 IR Inten -- 0.2281 0.2495 0.7207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.02 0.19 0.00 0.00 -0.00 -0.00 2 6 0.10 -0.00 0.00 -0.10 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.10 -0.01 0.00 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.03 -0.21 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 5 6 -0.02 0.12 -0.00 0.05 0.06 0.00 -0.00 0.00 0.03 6 6 -0.07 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.08 7 6 -0.02 -0.12 -0.00 0.04 -0.07 0.00 -0.00 0.00 0.04 8 6 0.04 0.21 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.01 9 1 -0.27 0.39 -0.00 0.06 -0.06 -0.00 -0.00 -0.00 0.07 10 1 -0.30 -0.27 -0.00 0.06 -0.06 0.00 0.00 0.00 -0.21 11 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.21 12 8 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 13 6 0.04 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.16 14 1 -0.08 -0.03 -0.02 0.02 0.00 0.00 -0.28 -0.52 0.15 15 1 0.08 0.16 0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.33 16 1 -0.08 -0.03 0.02 0.02 0.00 -0.00 0.28 0.52 0.15 17 1 -0.28 0.26 -0.00 0.05 0.07 0.00 0.00 -0.00 -0.14 18 1 -0.28 -0.39 -0.00 0.06 0.06 -0.00 -0.00 0.00 0.02 19 6 -0.05 -0.08 -0.00 0.02 -0.12 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.04 -0.00 0.01 -0.00 -0.00 0.00 21 6 -0.05 0.08 -0.00 0.03 0.12 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.01 0.00 -0.03 -0.19 0.00 0.00 0.00 -0.00 23 1 -0.03 0.01 -0.00 0.30 -0.38 -0.00 -0.00 0.00 0.01 24 1 -0.04 0.09 0.01 0.31 0.28 0.02 -0.00 -0.00 -0.00 25 6 0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 26 1 -0.01 -0.00 0.01 -0.06 -0.00 0.03 -0.00 -0.00 0.00 27 1 0.04 -0.00 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 28 1 -0.02 0.00 0.01 -0.06 0.00 0.02 -0.00 0.00 0.00 29 1 -0.04 -0.09 0.01 0.31 -0.28 0.02 -0.00 0.00 -0.00 30 1 -0.03 -0.01 -0.00 0.31 0.37 -0.00 -0.00 -0.00 0.01 43 44 45 A A A Frequencies -- 1063.1351 1096.2918 1143.2146 Red. masses -- 1.5525 2.3385 1.3146 Frc consts -- 1.0339 1.6559 1.0123 IR Inten -- 17.2986 2.2635 0.4071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.05 0.01 -0.00 2 6 -0.00 0.00 0.00 0.06 -0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 0.03 -0.00 4 6 -0.00 0.00 0.00 -0.07 0.04 -0.00 0.05 -0.03 0.00 5 6 0.00 0.00 -0.00 0.00 0.05 -0.00 -0.06 -0.02 -0.00 6 6 0.00 0.00 0.00 0.23 0.01 0.00 -0.00 0.03 -0.00 7 6 0.00 -0.00 -0.00 -0.01 -0.06 0.00 0.05 -0.02 0.00 8 6 -0.00 -0.00 0.00 -0.06 -0.05 -0.00 -0.06 -0.01 -0.00 9 1 0.00 -0.01 -0.00 -0.18 0.02 -0.00 -0.37 0.16 -0.00 10 1 0.00 -0.00 0.00 -0.35 -0.26 -0.00 0.38 0.16 0.00 11 6 0.00 0.00 -0.00 0.12 0.08 0.00 0.01 0.00 0.00 12 8 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 0.00 -0.01 -0.00 13 6 -0.00 -0.00 0.00 -0.14 0.01 -0.00 -0.01 0.01 -0.00 14 1 0.00 0.00 -0.00 0.22 0.03 0.07 0.03 0.01 0.01 15 1 -0.00 -0.00 -0.00 -0.27 -0.56 -0.00 -0.03 -0.07 -0.00 16 1 0.00 -0.00 -0.00 0.22 0.03 -0.07 0.03 0.01 -0.01 17 1 0.00 0.00 0.00 -0.23 0.19 -0.00 -0.30 0.12 -0.00 18 1 0.00 0.01 -0.00 -0.22 -0.03 -0.00 0.32 0.11 0.00 19 6 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.05 0.01 -0.00 20 6 -0.00 0.00 0.14 0.00 -0.00 -0.00 0.00 -0.02 -0.00 21 6 0.00 -0.01 -0.04 -0.01 0.02 0.00 -0.05 0.01 0.00 22 6 0.01 0.02 0.00 0.00 0.01 -0.00 0.05 0.01 0.00 23 1 -0.01 0.03 -0.00 -0.08 0.05 -0.00 0.30 -0.12 0.00 24 1 -0.01 -0.02 0.17 -0.01 0.02 -0.00 -0.28 -0.11 -0.00 25 6 -0.01 0.00 -0.15 0.00 -0.00 0.00 -0.00 0.02 0.00 26 1 -0.33 -0.08 0.28 0.00 0.00 -0.00 0.06 -0.02 0.01 27 1 0.70 -0.01 0.11 -0.01 0.00 -0.00 -0.00 -0.04 0.00 28 1 -0.33 0.09 0.28 0.01 -0.00 -0.00 -0.07 -0.02 -0.01 29 1 -0.01 0.02 0.17 -0.02 -0.02 -0.00 0.28 -0.12 0.00 30 1 -0.02 -0.03 -0.00 -0.07 -0.05 -0.00 -0.31 -0.12 -0.00 46 47 48 A A A Frequencies -- 1165.2027 1210.6711 1223.3672 Red. masses -- 1.5079 1.1707 1.6580 Frc consts -- 1.2062 1.0110 1.4620 IR Inten -- 9.1721 15.4324 64.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.03 -0.00 0.00 -0.01 0.06 -0.00 2 6 0.00 0.07 0.00 -0.01 -0.01 0.00 -0.04 -0.00 -0.00 3 6 0.00 0.07 -0.00 0.00 -0.01 -0.00 0.06 -0.00 0.00 4 6 0.05 -0.04 0.00 -0.05 -0.01 -0.00 -0.02 -0.01 -0.00 5 6 -0.04 -0.03 -0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 6 6 -0.01 0.03 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 7 6 0.04 -0.03 0.00 0.02 0.02 0.00 -0.00 0.01 -0.00 8 6 -0.05 -0.03 -0.00 -0.03 0.03 -0.00 -0.01 0.02 -0.00 9 1 -0.24 0.08 -0.00 -0.29 0.17 -0.00 -0.16 0.10 -0.00 10 1 0.41 0.17 0.00 0.32 0.19 0.00 0.12 0.08 0.00 11 6 0.01 0.00 0.00 0.03 0.01 0.00 0.05 0.02 0.00 12 8 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 13 6 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 14 1 0.03 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 15 1 -0.03 -0.06 -0.00 -0.02 -0.04 -0.00 -0.04 -0.08 -0.00 16 1 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.02 17 1 -0.28 0.11 -0.00 0.40 -0.22 0.00 0.17 -0.11 0.00 18 1 0.16 0.02 0.00 -0.39 -0.19 -0.00 -0.20 -0.11 -0.00 19 6 -0.06 -0.03 0.00 0.03 -0.02 -0.00 0.01 0.03 0.00 20 6 0.00 0.03 -0.00 0.02 -0.00 -0.00 0.19 -0.00 0.00 21 6 0.06 -0.02 -0.00 0.03 0.02 -0.00 0.00 -0.03 0.00 22 6 -0.06 -0.04 -0.00 -0.03 0.01 0.00 -0.01 -0.06 0.00 23 1 -0.28 0.08 -0.00 -0.26 0.14 -0.00 0.16 -0.16 0.00 24 1 0.42 0.17 0.00 0.23 0.12 0.00 -0.48 -0.30 -0.01 25 6 -0.00 -0.03 0.00 -0.01 0.00 -0.00 -0.08 0.00 0.00 26 1 -0.09 0.02 -0.02 -0.01 -0.00 0.00 -0.14 0.03 -0.00 27 1 0.00 0.05 -0.00 -0.02 -0.00 -0.00 -0.09 0.00 -0.01 28 1 0.08 0.02 0.02 -0.02 -0.00 0.00 -0.15 -0.03 -0.00 29 1 -0.41 0.17 -0.00 0.26 -0.15 0.00 -0.46 0.30 -0.01 30 1 0.26 0.06 0.00 -0.27 -0.13 -0.00 0.17 0.16 0.00 49 50 51 A A A Frequencies -- 1247.6333 1279.6152 1290.9122 Red. masses -- 2.0654 4.0436 3.6382 Frc consts -- 1.8942 3.9010 3.5722 IR Inten -- 68.5174 168.0197 5.0110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.07 0.03 0.00 -0.09 -0.07 0.00 2 6 -0.00 0.01 0.00 0.23 -0.02 0.00 0.12 0.22 0.00 3 6 0.02 -0.00 -0.00 -0.22 -0.01 -0.00 -0.11 0.20 -0.00 4 6 0.04 0.03 0.00 -0.11 0.03 -0.00 -0.06 -0.10 -0.00 5 6 -0.03 -0.01 -0.00 0.10 0.04 0.00 0.06 -0.02 0.00 6 6 0.06 -0.01 0.00 0.20 -0.05 0.00 -0.08 0.11 -0.00 7 6 -0.00 0.01 0.00 0.09 -0.02 0.00 -0.05 -0.07 -0.00 8 6 0.02 -0.03 0.00 -0.11 -0.00 -0.00 0.08 -0.06 0.00 9 1 0.09 -0.07 0.00 -0.17 0.03 -0.00 0.51 -0.31 0.00 10 1 -0.26 -0.13 -0.00 0.35 0.11 0.00 0.01 -0.04 -0.00 11 6 -0.10 -0.04 -0.00 -0.22 -0.09 -0.00 0.06 0.02 0.00 12 8 0.01 0.02 0.00 0.01 0.04 0.00 0.01 -0.02 0.00 13 6 0.04 -0.00 0.00 0.07 -0.01 0.00 -0.03 0.00 -0.00 14 1 -0.04 0.04 -0.04 -0.05 0.10 -0.10 0.03 -0.03 0.03 15 1 0.07 0.15 0.00 0.15 0.36 0.00 -0.04 -0.08 -0.00 16 1 -0.04 0.04 0.04 -0.05 0.10 0.10 0.03 -0.03 -0.03 17 1 -0.36 0.18 -0.00 0.10 0.05 0.00 0.17 -0.09 0.00 18 1 0.17 0.11 0.00 -0.18 -0.00 -0.00 -0.07 -0.11 -0.00 19 6 0.06 -0.01 0.00 -0.07 -0.04 0.00 0.05 -0.08 -0.00 20 6 0.20 -0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.12 -0.00 21 6 0.06 0.00 0.00 -0.06 0.05 0.00 -0.08 -0.03 0.00 22 6 -0.10 -0.02 0.00 0.06 -0.02 0.00 0.08 -0.10 0.00 23 1 -0.46 0.17 -0.00 -0.09 0.06 -0.00 0.09 -0.10 -0.00 24 1 0.14 0.03 -0.00 -0.37 -0.11 -0.00 -0.09 -0.04 -0.00 25 6 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 26 1 -0.15 0.03 0.01 0.00 0.01 -0.01 -0.13 0.04 -0.02 27 1 -0.12 0.00 -0.01 -0.01 -0.01 -0.00 -0.03 0.10 -0.01 28 1 -0.14 -0.02 0.01 -0.01 -0.01 -0.01 0.06 0.02 0.02 29 1 0.11 -0.02 -0.00 -0.35 0.12 -0.00 -0.07 -0.01 -0.00 30 1 -0.45 -0.16 -0.00 -0.04 -0.03 -0.00 -0.45 -0.27 -0.00 52 53 54 A A A Frequencies -- 1295.3406 1318.4874 1345.9866 Red. masses -- 2.9040 7.2156 1.3612 Frc consts -- 2.8709 7.3905 1.4529 IR Inten -- 68.7487 10.2447 3.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.00 0.15 0.09 0.00 0.01 0.00 -0.00 2 6 -0.17 0.13 -0.00 -0.03 -0.18 -0.00 0.01 0.08 -0.00 3 6 0.17 0.07 0.00 0.04 0.29 -0.00 -0.01 -0.09 0.00 4 6 -0.05 0.01 -0.00 -0.17 -0.13 -0.00 -0.01 -0.01 -0.00 5 6 0.01 -0.05 0.00 0.15 -0.13 0.00 -0.04 0.01 -0.00 6 6 0.16 0.00 0.00 0.03 0.29 -0.00 0.01 0.08 -0.00 7 6 -0.01 0.04 -0.00 -0.15 -0.09 -0.00 0.05 0.01 0.00 8 6 -0.01 -0.06 -0.00 0.16 -0.14 0.00 0.01 -0.01 0.00 9 1 -0.25 0.08 -0.00 -0.19 0.05 -0.00 -0.35 0.19 -0.00 10 1 -0.08 -0.00 -0.00 -0.08 -0.05 -0.00 -0.34 -0.21 -0.00 11 6 -0.15 -0.07 -0.00 -0.08 -0.04 -0.00 -0.02 -0.01 -0.00 12 8 0.01 0.03 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 13 6 0.05 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 14 1 -0.03 0.09 -0.08 0.04 0.07 -0.04 0.05 0.05 -0.02 15 1 0.10 0.23 0.00 0.03 0.14 0.00 0.02 0.10 0.00 16 1 -0.03 0.09 0.08 0.04 0.07 0.04 0.05 0.05 0.02 17 1 -0.20 0.07 -0.00 -0.02 -0.04 0.00 0.39 -0.23 0.00 18 1 -0.53 -0.25 -0.00 0.05 -0.02 0.00 0.31 0.16 0.00 19 6 0.06 -0.01 -0.00 -0.13 0.11 0.00 0.03 -0.02 -0.00 20 6 -0.06 0.08 0.00 -0.01 -0.26 0.00 -0.00 -0.03 -0.00 21 6 -0.03 -0.07 0.00 0.15 0.09 -0.00 -0.04 -0.02 0.00 22 6 0.05 -0.03 -0.00 -0.15 0.10 -0.00 -0.01 -0.00 0.00 23 1 0.38 -0.22 0.00 0.34 -0.17 0.00 0.20 -0.12 0.00 24 1 0.11 0.01 0.00 0.03 0.03 -0.00 0.26 0.14 -0.00 25 6 0.01 -0.02 -0.00 0.00 0.06 -0.00 0.00 0.01 0.00 26 1 -0.01 0.00 -0.02 0.17 -0.06 0.06 0.02 -0.01 0.02 27 1 0.05 0.06 0.01 0.00 -0.21 0.00 0.00 -0.04 0.00 28 1 0.11 0.03 0.01 -0.16 -0.05 -0.07 -0.02 -0.01 -0.02 29 1 0.09 -0.02 0.00 0.01 0.02 0.00 -0.28 0.15 0.00 30 1 0.16 0.05 0.00 -0.27 -0.12 -0.00 -0.20 -0.11 -0.00 55 56 57 A A A Frequencies -- 1363.7452 1387.4790 1416.0905 Red. masses -- 1.4848 1.3367 1.2445 Frc consts -- 1.6270 1.5162 1.4703 IR Inten -- 5.6904 54.7817 0.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 4 6 -0.02 -0.02 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 6 6 0.00 0.12 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 9 1 -0.27 0.14 -0.00 0.15 -0.08 0.00 0.01 -0.00 0.00 10 1 -0.15 -0.11 -0.00 0.06 0.03 0.00 0.00 -0.00 -0.00 11 6 -0.02 -0.01 -0.00 0.05 0.03 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.02 -0.02 -0.00 -0.08 -0.13 -0.00 -0.00 -0.00 -0.00 14 1 0.08 0.08 -0.04 0.35 0.41 -0.24 0.00 0.00 -0.00 15 1 0.02 0.12 -0.00 0.06 0.48 -0.00 -0.00 0.00 -0.00 16 1 0.08 0.08 0.04 0.35 0.41 0.24 0.00 0.00 0.00 17 1 0.16 -0.12 0.00 -0.04 0.02 -0.00 0.00 -0.00 0.00 18 1 0.25 0.12 0.00 -0.08 -0.05 -0.00 0.00 -0.00 0.00 19 6 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 20 6 0.00 0.13 -0.00 0.00 -0.02 0.00 0.02 -0.00 0.00 21 6 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.03 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.39 0.21 -0.00 0.03 -0.02 0.00 -0.02 0.00 0.00 24 1 -0.30 -0.18 0.00 0.02 0.01 -0.00 -0.02 -0.01 -0.00 25 6 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.14 0.00 0.01 26 1 -0.06 0.03 -0.06 0.00 -0.00 0.01 0.48 -0.15 -0.22 27 1 0.00 0.14 -0.00 -0.00 -0.02 -0.00 0.57 -0.01 0.25 28 1 0.06 0.03 0.06 -0.01 -0.01 -0.01 0.48 0.13 -0.22 29 1 0.29 -0.19 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.00 30 1 0.40 0.20 0.00 -0.04 -0.02 -0.00 -0.02 -0.00 0.00 58 59 60 A A A Frequencies -- 1431.0057 1453.1389 1470.5976 Red. masses -- 2.6140 2.5276 1.0588 Frc consts -- 3.1538 3.1447 1.3491 IR Inten -- 17.0053 13.4277 13.0465 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.00 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.05 -0.00 -0.00 -0.10 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.05 -0.00 -0.00 0.11 -0.00 0.00 0.00 0.00 4 6 0.12 -0.01 0.00 0.12 -0.01 0.00 -0.00 -0.00 -0.00 5 6 -0.14 0.01 -0.00 -0.09 -0.04 -0.00 -0.00 0.00 -0.00 6 6 0.01 0.03 0.00 0.01 0.11 -0.00 0.01 -0.01 -0.00 7 6 0.15 0.02 0.00 0.10 -0.03 0.00 -0.00 0.00 -0.00 8 6 -0.12 -0.02 -0.00 -0.11 -0.01 -0.00 -0.00 -0.00 0.00 9 1 0.17 -0.19 0.00 0.21 -0.21 0.00 0.00 -0.00 0.00 10 1 -0.25 -0.22 -0.00 -0.14 -0.18 -0.00 0.01 0.01 -0.00 11 6 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 -0.02 0.00 12 8 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.03 -0.00 13 6 0.01 0.02 -0.00 0.01 0.01 -0.00 -0.05 0.02 0.00 14 1 -0.03 -0.05 0.04 -0.03 -0.03 0.02 0.35 -0.37 0.36 15 1 -0.00 -0.03 0.00 -0.00 -0.03 0.00 0.06 0.44 -0.00 16 1 -0.03 -0.05 -0.04 -0.03 -0.03 -0.02 0.36 -0.37 -0.36 17 1 0.26 -0.22 0.00 0.15 -0.18 0.00 -0.03 0.02 0.00 18 1 -0.24 -0.21 -0.00 -0.27 -0.22 -0.00 0.01 0.00 0.00 19 6 -0.14 0.02 0.00 0.09 0.03 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.04 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.00 21 6 0.14 0.02 -0.00 -0.08 0.04 0.00 -0.00 -0.00 0.00 22 6 -0.11 -0.02 -0.00 0.11 0.00 0.00 0.00 0.00 0.00 23 1 0.17 -0.18 0.00 -0.24 0.21 -0.00 -0.00 0.00 -0.00 24 1 -0.31 -0.23 0.00 0.13 0.17 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.03 -0.00 0.00 0.06 -0.00 -0.00 0.00 -0.00 26 1 0.00 0.02 -0.08 -0.07 -0.04 0.20 -0.00 -0.00 0.00 27 1 -0.00 0.15 -0.00 -0.01 -0.39 0.00 -0.00 -0.01 0.00 28 1 -0.00 0.02 0.08 0.06 -0.05 -0.20 0.00 -0.00 -0.00 29 1 0.29 -0.24 -0.00 -0.14 0.18 0.00 0.00 0.00 0.00 30 1 -0.18 -0.18 -0.00 0.24 0.20 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 1480.0214 1489.4703 1493.4057 Red. masses -- 1.0471 1.0505 1.1497 Frc consts -- 1.3514 1.3731 1.5108 IR Inten -- 10.5727 6.9663 8.1423 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 -0.02 0.03 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 11 6 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.48 0.04 0.06 -0.00 0.00 -0.00 0.00 -0.01 0.01 15 1 -0.00 0.00 0.73 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.48 -0.05 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.04 -0.00 19 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.04 -0.01 0.00 20 6 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.03 -0.00 21 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 23 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 24 1 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.11 0.07 0.01 25 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.05 -0.00 -0.04 -0.00 26 1 0.00 -0.00 0.00 0.25 -0.41 0.47 0.32 0.04 -0.37 27 1 -0.00 0.00 -0.00 -0.30 -0.00 -0.13 0.01 0.67 -0.00 28 1 0.00 0.00 0.00 0.27 0.40 0.46 -0.31 0.06 0.38 29 1 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.11 0.08 -0.01 30 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 64 65 66 A A A Frequencies -- 1534.5142 1566.0023 1589.0557 Red. masses -- 2.2388 2.3388 4.4563 Frc consts -- 3.1060 3.3793 6.6299 IR Inten -- 11.6525 14.1547 17.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.00 -0.08 -0.08 -0.00 0.07 0.08 0.00 2 6 0.07 0.00 0.00 0.14 -0.00 0.00 0.02 -0.09 0.00 3 6 0.09 -0.02 0.00 -0.11 0.02 -0.00 -0.04 -0.19 0.00 4 6 -0.07 -0.07 -0.00 0.04 0.04 0.00 0.11 0.16 0.00 5 6 -0.06 0.07 -0.00 0.06 -0.04 0.00 0.08 -0.17 0.00 6 6 0.12 0.02 0.00 -0.09 -0.02 -0.00 -0.01 0.25 -0.00 7 6 -0.07 -0.09 -0.00 0.07 0.07 0.00 -0.07 -0.14 -0.00 8 6 -0.08 0.09 -0.00 0.05 -0.07 0.00 -0.05 0.12 -0.00 9 1 0.37 -0.16 0.00 -0.33 0.14 -0.00 0.24 -0.04 0.00 10 1 0.33 0.13 0.00 -0.24 -0.10 -0.00 0.18 -0.01 0.00 11 6 -0.04 0.00 -0.00 0.03 -0.01 0.00 -0.04 0.03 -0.00 12 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.04 0.00 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.03 -0.00 -0.00 0.01 0.01 -0.00 0.02 -0.04 0.03 15 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 16 1 -0.03 -0.00 0.00 0.01 0.01 0.00 0.02 -0.04 -0.03 17 1 0.34 -0.15 0.00 -0.21 0.11 -0.00 -0.32 0.04 -0.00 18 1 0.33 0.13 0.00 -0.27 -0.11 -0.00 -0.43 -0.12 -0.00 19 6 -0.04 0.06 0.00 -0.07 0.08 0.00 0.02 -0.10 -0.00 20 6 0.09 0.00 -0.00 0.11 -0.01 -0.00 0.01 0.18 -0.00 21 6 -0.04 -0.06 0.00 -0.07 -0.07 0.00 -0.03 -0.11 0.00 22 6 -0.08 0.06 -0.00 -0.06 0.07 -0.00 -0.08 0.09 -0.00 23 1 0.28 -0.13 0.00 0.36 -0.15 0.00 0.31 -0.12 0.00 24 1 0.26 0.09 -0.00 0.29 0.12 -0.00 0.16 -0.02 -0.00 25 6 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 26 1 -0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.15 0.01 0.08 27 1 -0.03 -0.01 -0.00 -0.03 0.01 -0.00 -0.00 -0.13 0.00 28 1 -0.01 0.00 0.00 -0.03 0.00 0.01 0.15 0.00 -0.09 29 1 0.26 -0.10 -0.00 0.30 -0.12 -0.00 -0.12 -0.03 0.00 30 1 0.26 0.11 0.00 0.40 0.17 0.00 -0.24 -0.08 -0.00 67 68 69 A A A Frequencies -- 1609.5690 1636.1644 1653.4827 Red. masses -- 6.0679 5.1826 5.6686 Frc consts -- 9.2621 8.1743 9.1311 IR Inten -- 7.3045 197.4547 11.1059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.17 -0.00 -0.12 -0.02 -0.00 -0.24 -0.05 -0.00 2 6 0.01 0.30 -0.00 0.09 -0.01 -0.00 0.15 -0.00 -0.00 3 6 -0.02 -0.23 0.00 -0.16 0.02 -0.00 0.07 -0.00 0.00 4 6 0.05 0.12 0.00 0.23 0.04 0.00 -0.13 -0.03 -0.00 5 6 0.07 -0.12 0.00 -0.24 0.08 -0.00 0.13 -0.04 0.00 6 6 -0.00 0.17 -0.00 0.15 -0.04 0.00 -0.09 0.01 -0.00 7 6 -0.08 -0.10 -0.00 -0.24 -0.04 -0.00 0.13 0.03 0.00 8 6 -0.00 0.10 -0.00 0.25 -0.07 0.00 -0.14 0.04 -0.00 9 1 0.07 0.07 -0.00 -0.29 0.24 -0.00 0.13 -0.11 0.00 10 1 0.16 0.03 0.00 0.22 0.23 0.00 -0.12 -0.12 -0.00 11 6 -0.03 0.03 -0.00 -0.04 0.06 -0.00 0.02 -0.03 0.00 12 8 0.02 -0.03 0.00 0.02 -0.03 0.00 -0.01 0.02 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 14 1 0.01 -0.02 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 15 1 0.00 0.02 0.00 0.01 0.04 -0.00 -0.01 -0.02 0.00 16 1 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 17 1 -0.23 0.04 -0.00 0.28 -0.22 0.00 -0.14 0.11 -0.00 18 1 -0.17 0.02 -0.00 -0.24 -0.21 -0.00 0.11 0.10 0.00 19 6 -0.08 0.18 0.00 0.12 -0.04 -0.00 0.26 -0.08 -0.00 20 6 -0.00 -0.28 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 21 6 0.09 0.17 -0.00 0.12 0.03 -0.00 0.26 0.07 -0.00 22 6 0.07 -0.17 0.00 -0.12 0.03 -0.00 -0.24 0.06 -0.00 23 1 -0.25 -0.01 -0.00 0.14 -0.11 0.00 0.24 -0.21 0.00 24 1 -0.27 -0.01 0.00 -0.14 -0.12 0.00 -0.28 -0.23 0.00 25 6 0.00 0.02 0.00 0.01 -0.00 0.00 0.03 -0.00 0.00 26 1 0.20 -0.01 -0.10 0.00 0.02 -0.02 0.01 0.02 -0.03 27 1 0.00 0.15 -0.00 0.02 -0.00 0.01 0.05 -0.00 0.02 28 1 -0.20 -0.01 0.10 0.00 -0.02 -0.02 0.01 -0.02 -0.03 29 1 0.28 -0.02 -0.00 -0.15 0.12 0.00 -0.28 0.23 0.00 30 1 0.29 0.01 0.00 0.14 0.12 0.00 0.24 0.20 0.00 70 71 72 A A A Frequencies -- 1732.7458 3020.2841 3032.4350 Red. masses -- 10.4247 1.0414 1.0375 Frc consts -- 18.4409 5.5971 5.6209 IR Inten -- 257.9382 33.6138 3.0451 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.07 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.04 -0.12 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.07 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.14 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.31 0.65 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 8 0.21 -0.41 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.00 14 1 0.01 -0.19 0.11 -0.00 0.00 0.00 0.14 -0.35 -0.53 15 1 0.07 0.29 0.00 0.00 0.00 0.00 -0.37 0.10 -0.00 16 1 0.01 -0.18 -0.11 -0.00 0.00 -0.00 0.14 -0.35 0.53 17 1 -0.05 0.09 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 18 1 0.08 0.05 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 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 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 0.01 -0.01 0.00 0.00 -0.00 0.00 25 6 0.00 0.00 0.00 0.05 -0.00 -0.03 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.15 -0.34 -0.20 -0.00 -0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.26 0.01 0.76 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.14 0.34 -0.20 -0.00 0.00 -0.00 29 1 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 30 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3072.5192 3087.2872 3099.5029 Red. masses -- 1.0933 1.0991 1.1024 Frc consts -- 6.0809 6.1724 6.2397 IR Inten -- 18.3741 7.2650 13.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.16 0.40 0.56 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.16 -0.40 0.56 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 25 6 -0.02 0.00 -0.09 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 26 1 0.21 0.47 0.24 0.00 0.00 0.00 0.27 0.57 0.33 27 1 -0.20 0.01 0.54 -0.00 -0.00 0.00 -0.00 -0.02 0.00 28 1 0.21 -0.48 0.25 0.00 -0.00 0.00 -0.25 0.56 -0.33 29 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 30 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3139.2641 3156.0180 3156.9845 Red. masses -- 1.1011 1.0888 1.0891 Frc consts -- 6.3933 6.3898 6.3952 IR Inten -- 15.3399 15.3346 23.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 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 0.01 0.02 0.00 0.02 0.05 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.08 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.05 -0.14 -0.22 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.90 -0.21 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.04 -0.14 0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.02 0.03 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 18 1 0.00 -0.01 0.00 -0.02 0.05 -0.00 0.01 -0.02 0.00 19 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.04 -0.07 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.04 -0.07 0.00 -0.02 0.03 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 23 1 0.00 0.00 -0.00 -0.09 -0.17 0.00 0.05 0.10 -0.00 24 1 0.00 -0.00 0.00 -0.42 0.78 -0.01 0.19 -0.36 0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.02 0.01 27 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 0.21 0.36 0.00 0.44 0.76 0.01 30 1 0.00 -0.00 -0.00 0.03 -0.06 -0.00 0.09 -0.18 -0.00 79 80 81 A A A Frequencies -- 3180.2091 3186.1702 3192.5528 Red. masses -- 1.0877 1.0886 1.0925 Frc consts -- 6.4811 6.5109 6.5606 IR Inten -- 9.1295 0.8540 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 0.03 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 -0.02 0.04 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 5 6 -0.03 -0.06 -0.00 0.00 0.00 0.00 0.02 0.04 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 -0.02 0.05 -0.00 -0.01 0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.00 0.00 0.00 0.00 9 1 0.02 0.04 0.00 0.31 0.55 0.00 -0.01 -0.01 -0.00 10 1 0.02 -0.04 0.00 0.30 -0.54 0.00 0.06 -0.11 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 1 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 16 1 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 17 1 0.41 0.73 0.00 -0.02 -0.04 -0.00 -0.23 -0.41 -0.00 18 1 0.21 -0.41 0.00 -0.02 0.04 -0.00 0.20 -0.39 0.00 19 6 0.00 0.00 0.00 0.01 0.01 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 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 22 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.00 23 1 0.11 0.21 -0.00 -0.03 -0.05 0.00 0.35 0.64 -0.00 24 1 -0.05 0.09 -0.00 0.00 -0.00 0.00 -0.09 0.15 -0.00 25 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.01 -0.01 -0.00 -0.07 -0.12 -0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.01 -0.00 0.20 -0.39 -0.00 -0.03 0.06 0.00 82 83 84 A A A Frequencies -- 3196.2065 3209.1475 3210.9567 Red. masses -- 1.0923 1.0883 1.0899 Frc consts -- 6.5744 6.6035 6.6207 IR Inten -- 1.3424 22.1674 2.4081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.01 -0.02 -0.00 0.02 -0.04 -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 0.03 -0.05 0.00 -0.01 0.03 -0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.03 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 8 6 -0.01 -0.02 -0.00 -0.01 -0.03 -0.00 -0.03 -0.05 -0.00 9 1 0.12 0.21 0.00 0.17 0.30 0.00 0.32 0.56 0.00 10 1 -0.34 0.62 -0.00 -0.06 0.11 -0.00 -0.13 0.24 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.02 -0.04 -0.00 0.10 0.18 0.00 -0.06 -0.11 -0.00 18 1 0.02 -0.05 0.00 -0.32 0.60 -0.00 0.16 -0.31 0.00 19 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.01 0.00 -0.02 -0.04 0.00 0.01 0.02 -0.00 23 1 0.05 0.10 -0.00 0.26 0.46 -0.00 -0.13 -0.23 0.00 24 1 -0.02 0.03 -0.00 -0.04 0.07 -0.00 0.03 -0.04 0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 -0.07 -0.12 -0.00 0.02 0.03 0.00 0.04 0.07 0.00 30 1 0.29 -0.56 -0.00 -0.13 0.25 0.00 -0.25 0.47 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 210.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 804.467819 8938.087049 9720.142032 X 0.999956 0.009347 -0.000159 Y -0.009347 0.999956 0.000070 Z 0.000160 -0.000069 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10767 0.00969 0.00891 Rotational constants (GHZ): 2.24340 0.20192 0.18567 1 imaginary frequencies ignored. Zero-point vibrational energy 642815.4 (Joules/Mol) 153.63656 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.42 61.58 78.25 155.40 156.32 (Kelvin) 211.15 310.21 316.09 349.19 458.09 476.27 573.16 585.07 600.08 629.94 673.43 705.83 784.34 837.79 861.61 928.62 930.90 959.19 1041.30 1072.75 1103.11 1177.82 1186.86 1193.08 1217.16 1245.25 1378.56 1379.22 1389.53 1400.32 1434.84 1451.52 1474.66 1488.02 1497.64 1507.42 1529.61 1577.32 1644.83 1676.47 1741.89 1760.15 1795.07 1841.08 1857.33 1863.71 1897.01 1936.57 1962.13 1996.27 2037.44 2058.90 2090.74 2115.86 2129.42 2143.02 2148.68 2207.82 2253.13 2286.30 2315.81 2354.08 2378.99 2493.03 4345.52 4363.00 4420.67 4441.92 4459.49 4516.70 4540.81 4542.20 4575.61 4584.19 4593.37 4598.63 4617.25 4619.85 Zero-point correction= 0.244835 (Hartree/Particle) Thermal correction to Energy= 0.258526 Thermal correction to Enthalpy= 0.259470 Thermal correction to Gibbs Free Energy= 0.202797 Sum of electronic and zero-point Energies= -655.211546 Sum of electronic and thermal Energies= -655.197855 Sum of electronic and thermal Enthalpies= -655.196911 Sum of electronic and thermal Free Energies= -655.253584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.227 53.232 119.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.931 Rotational 0.889 2.981 32.613 Vibrational 160.450 47.271 44.734 Vibration 1 0.593 1.985 6.397 Vibration 2 0.595 1.980 5.125 Vibration 3 0.596 1.976 4.651 Vibration 4 0.606 1.943 3.304 Vibration 5 0.606 1.942 3.293 Vibration 6 0.617 1.906 2.714 Vibration 7 0.645 1.817 1.996 Vibration 8 0.647 1.811 1.962 Vibration 9 0.659 1.775 1.783 Vibration 10 0.705 1.638 1.318 Vibration 11 0.713 1.614 1.255 Vibration 12 0.765 1.474 0.969 Vibration 13 0.771 1.456 0.939 Vibration 14 0.780 1.433 0.902 Vibration 15 0.798 1.388 0.833 Vibration 16 0.825 1.321 0.743 Vibration 17 0.846 1.271 0.682 Vibration 18 0.900 1.150 0.554 Vibration 19 0.939 1.070 0.481 Vibration 20 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.524791D-93 -93.280014 -214.785169 Total V=0 0.216958D+20 19.336375 44.523650 Vib (Bot) 0.146494-107 -107.834179 -248.297373 Vib (Bot) 1 0.919070D+01 0.963349 2.218192 Vib (Bot) 2 0.483329D+01 0.684243 1.575527 Vib (Bot) 3 0.379934D+01 0.579708 1.334827 Vib (Bot) 4 0.189709D+01 0.278087 0.640319 Vib (Bot) 5 0.188560D+01 0.275450 0.634246 Vib (Bot) 6 0.138292D+01 0.140798 0.324198 Vib (Bot) 7 0.919109D+00 -0.036633 -0.084351 Vib (Bot) 8 0.900468D+00 -0.045532 -0.104840 Vib (Bot) 9 0.806926D+00 -0.093166 -0.214523 Vib (Bot) 10 0.590987D+00 -0.228422 -0.525962 Vib (Bot) 11 0.564098D+00 -0.248646 -0.572528 Vib (Bot) 12 0.447949D+00 -0.348771 -0.803075 Vib (Bot) 13 0.436171D+00 -0.360343 -0.829720 Vib (Bot) 14 0.421938D+00 -0.374751 -0.862897 Vib (Bot) 15 0.395516D+00 -0.402836 -0.927563 Vib (Bot) 16 0.360960D+00 -0.442541 -1.018988 Vib (Bot) 17 0.337812D+00 -0.471325 -1.085266 Vib (Bot) 18 0.289211D+00 -0.538785 -1.240598 Vib (Bot) 19 0.261089D+00 -0.583211 -1.342893 Vib (Bot) 20 0.249642D+00 -0.602683 -1.387729 Vib (V=0) 0.605634D+05 4.782210 11.011446 Vib (V=0) 1 0.970429D+01 0.986964 2.272568 Vib (V=0) 2 0.535908D+01 0.729090 1.678792 Vib (V=0) 3 0.433210D+01 0.636698 1.466052 Vib (V=0) 4 0.246187D+01 0.391265 0.900921 Vib (V=0) 5 0.245077D+01 0.389302 0.896401 Vib (V=0) 6 0.197053D+01 0.294584 0.678305 Vib (V=0) 7 0.154631D+01 0.189296 0.435870 Vib (V=0) 8 0.152997D+01 0.184684 0.425250 Vib (V=0) 9 0.144928D+01 0.161152 0.371066 Vib (V=0) 10 0.127412D+01 0.105211 0.242257 Vib (V=0) 11 0.125379D+01 0.098226 0.226175 Vib (V=0) 12 0.117131D+01 0.068672 0.158124 Vib (V=0) 13 0.116351D+01 0.065770 0.151441 Vib (V=0) 14 0.115424D+01 0.062297 0.143443 Vib (V=0) 15 0.113752D+01 0.055959 0.128851 Vib (V=0) 16 0.111668D+01 0.047928 0.110359 Vib (V=0) 17 0.110342D+01 0.042741 0.098415 Vib (V=0) 18 0.107762D+01 0.032465 0.074754 Vib (V=0) 19 0.106406D+01 0.026968 0.062095 Vib (V=0) 20 0.105886D+01 0.024837 0.057190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119703D+09 8.078107 18.600528 Rotational 0.299267D+07 6.476059 14.911676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003455 -0.000003511 -0.000003124 2 6 0.000002098 0.000002192 0.000001043 3 6 -0.000001527 0.000009975 -0.000002512 4 6 0.000003496 -0.000004619 0.000003885 5 6 -0.000004366 0.000000544 -0.000000843 6 6 0.000001060 0.000005909 -0.000001790 7 6 0.000000902 -0.000001139 0.000002195 8 6 -0.000002922 -0.000003250 -0.000000444 9 1 -0.000000304 -0.000001606 -0.000001127 10 1 -0.000000106 0.000000765 -0.000000465 11 6 0.000003281 -0.000004786 -0.000001875 12 8 -0.000001909 -0.000002691 0.000000771 13 6 -0.000000223 -0.000003588 0.000001455 14 1 0.000002006 0.000000649 -0.000003906 15 1 -0.000000057 0.000005098 -0.000000416 16 1 -0.000001843 0.000000936 0.000002978 17 1 0.000000417 -0.000000334 0.000000147 18 1 0.000000335 0.000000761 -0.000000260 19 6 0.000003599 -0.000000250 0.000001061 20 6 -0.000000966 0.000003460 0.000001364 21 6 -0.000001098 -0.000000057 -0.000001368 22 6 0.000001559 -0.000002490 0.000001499 23 1 -0.000000841 -0.000000540 -0.000000534 24 1 -0.000000141 0.000000441 0.000000099 25 6 0.000000026 -0.000002178 0.000000818 26 1 -0.000000095 0.000000013 -0.000000004 27 1 -0.000000794 0.000000152 -0.000000369 28 1 0.000000301 0.000000255 0.000000275 29 1 -0.000000231 -0.000000023 0.000000216 30 1 0.000001800 -0.000000090 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009975 RMS 0.000002287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004813 RMS 0.000001340 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00837 0.00004 0.00128 0.00416 0.01346 Eigenvalues --- 0.01391 0.01543 0.01595 0.01609 0.01731 Eigenvalues --- 0.02029 0.02125 0.02188 0.02232 0.02273 Eigenvalues --- 0.02429 0.02509 0.02581 0.02659 0.02689 Eigenvalues --- 0.02707 0.02715 0.03506 0.05502 0.05544 Eigenvalues --- 0.05656 0.05848 0.11178 0.11400 0.11619 Eigenvalues --- 0.11868 0.11960 0.12042 0.12208 0.12393 Eigenvalues --- 0.12745 0.13038 0.13065 0.13528 0.13954 Eigenvalues --- 0.14488 0.17255 0.18121 0.19141 0.19175 Eigenvalues --- 0.19447 0.19655 0.19731 0.20052 0.20300 Eigenvalues --- 0.21470 0.24742 0.26953 0.27908 0.29895 Eigenvalues --- 0.31185 0.32253 0.32758 0.33179 0.33221 Eigenvalues --- 0.33459 0.34245 0.34374 0.34747 0.34887 Eigenvalues --- 0.35181 0.35416 0.35844 0.36015 0.36250 Eigenvalues --- 0.36539 0.37244 0.40077 0.40376 0.40930 Eigenvalues --- 0.43766 0.44698 0.45117 0.45721 0.45842 Eigenvalues --- 0.50038 0.50493 0.51802 0.80309 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D12 D16 1 0.49187 0.49168 0.49156 0.49136 0.04903 D14 D20 D22 D18 D24 1 0.04873 0.04808 0.04799 0.04789 0.04780 Angle between quadratic step and forces= 66.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044684 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65040 0.00000 0.00000 0.00001 0.00001 2.65041 R2 2.62185 -0.00000 0.00000 -0.00001 -0.00001 2.62184 R3 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R4 2.81184 -0.00000 0.00000 -0.00001 -0.00001 2.81183 R5 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65065 R6 2.65157 0.00000 0.00000 0.00001 0.00001 2.65157 R7 2.65772 -0.00000 0.00000 -0.00001 -0.00001 2.65771 R8 2.62023 -0.00000 0.00000 -0.00001 -0.00001 2.62022 R9 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R10 2.63965 0.00000 0.00000 0.00001 0.00001 2.63966 R11 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R12 2.64219 -0.00000 0.00000 -0.00001 -0.00001 2.64218 R13 2.82363 0.00000 0.00000 0.00000 0.00000 2.82363 R14 2.61255 0.00000 0.00000 0.00000 0.00000 2.61256 R15 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.29974 -0.00000 0.00000 -0.00000 -0.00000 2.29974 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.06569 -0.00000 0.00000 0.00002 0.00002 2.06571 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06572 0.00000 0.00000 -0.00002 -0.00002 2.06570 R22 2.63605 0.00000 0.00000 0.00001 0.00001 2.63606 R23 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R24 2.63647 -0.00000 0.00000 -0.00001 -0.00001 2.63647 R25 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R26 2.62148 0.00000 0.00000 0.00001 0.00001 2.62149 R27 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R28 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R29 2.06268 0.00000 0.00000 0.00000 0.00000 2.06269 R30 2.06887 0.00000 0.00000 -0.00000 -0.00000 2.06887 R31 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 A1 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A2 2.10224 -0.00000 0.00000 -0.00002 -0.00002 2.10222 A3 2.05638 0.00000 0.00000 0.00001 0.00001 2.05640 A4 2.12521 -0.00000 0.00000 -0.00001 -0.00001 2.12520 A5 2.03186 0.00000 0.00000 0.00000 0.00000 2.03186 A6 2.12611 0.00000 0.00000 0.00001 0.00001 2.12612 A7 2.12364 0.00000 0.00000 0.00001 0.00001 2.12365 A8 2.12359 -0.00000 0.00000 -0.00001 -0.00001 2.12359 A9 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03594 A10 2.12428 -0.00000 0.00000 0.00000 0.00000 2.12428 A11 2.10113 -0.00000 0.00000 -0.00001 -0.00001 2.10112 A12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 A13 2.11166 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A14 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 A15 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A16 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 A17 2.14845 -0.00000 0.00000 -0.00000 -0.00000 2.14845 A18 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A19 2.11216 -0.00000 0.00000 0.00000 0.00000 2.11217 A20 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 A21 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A22 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A23 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09948 A24 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 A25 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A26 2.07574 -0.00000 0.00000 -0.00001 -0.00001 2.07573 A27 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A28 1.93662 -0.00000 0.00000 -0.00021 -0.00021 1.93642 A29 1.89731 -0.00000 0.00000 0.00000 -0.00000 1.89731 A30 1.93624 0.00000 0.00000 0.00020 0.00020 1.93644 A31 1.90938 0.00000 0.00000 -0.00005 -0.00005 1.90933 A32 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A33 1.90929 -0.00000 0.00000 0.00005 0.00005 1.90934 A34 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A35 2.07744 0.00000 0.00000 0.00000 0.00000 2.07745 A36 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A37 2.04562 0.00000 0.00000 0.00000 0.00000 2.04563 A38 2.11884 0.00000 0.00000 -0.00000 -0.00000 2.11883 A39 2.11856 -0.00000 0.00000 0.00000 0.00000 2.11856 A40 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11967 A41 2.08578 -0.00000 0.00000 -0.00000 -0.00000 2.08578 A42 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A43 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A44 2.10229 0.00000 0.00000 0.00001 0.00001 2.10230 A45 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A46 1.94458 -0.00000 0.00000 -0.00000 -0.00000 1.94458 A47 1.93676 0.00000 0.00000 0.00001 0.00001 1.93677 A48 1.94465 -0.00000 0.00000 -0.00001 -0.00001 1.94465 A49 1.87354 -0.00000 0.00000 -0.00001 -0.00001 1.87353 A50 1.88769 0.00000 0.00000 -0.00000 -0.00000 1.88769 A51 1.87343 -0.00000 0.00000 0.00000 0.00000 1.87344 D1 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14019 D2 -0.00222 0.00000 0.00000 0.00005 0.00005 -0.00218 D3 -0.00250 -0.00000 0.00000 -0.00001 -0.00001 -0.00251 D4 3.13548 0.00000 0.00000 0.00002 0.00002 3.13550 D5 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00175 D6 3.13742 -0.00000 0.00000 -0.00001 -0.00001 3.13741 D7 -3.13954 0.00000 0.00000 0.00001 0.00001 -3.13953 D8 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D9 3.13996 0.00000 0.00000 0.00010 0.00010 3.14006 D10 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00248 D11 0.00217 0.00000 0.00000 0.00007 0.00007 0.00224 D12 -3.14027 -0.00000 0.00000 -0.00003 -0.00003 -3.14030 D13 0.00222 -0.00000 0.00000 -0.00005 -0.00005 0.00217 D14 -3.13547 -0.00000 0.00000 -0.00004 -0.00004 -3.13551 D15 3.14020 -0.00000 0.00000 -0.00002 -0.00002 3.14018 D16 0.00251 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D17 3.14084 -0.00000 0.00000 -0.00002 -0.00002 3.14082 D18 -0.00055 -0.00000 0.00000 -0.00005 -0.00005 -0.00060 D19 0.00006 0.00000 0.00000 0.00008 0.00008 0.00014 D20 -3.14134 0.00000 0.00000 0.00005 0.00005 -3.14129 D21 -3.14087 0.00000 0.00000 0.00003 0.00003 -3.14083 D22 0.00055 0.00000 0.00000 0.00002 0.00002 0.00057 D23 -0.00008 -0.00000 0.00000 -0.00006 -0.00006 -0.00015 D24 3.14133 -0.00000 0.00000 -0.00007 -0.00007 3.14126 D25 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D26 3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14158 D27 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D28 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D29 -0.00005 -0.00000 0.00000 -0.00002 -0.00002 -0.00008 D30 3.14148 0.00000 0.00000 0.00010 0.00010 3.14158 D31 3.14155 -0.00000 0.00000 -0.00008 -0.00008 3.14147 D32 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D33 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D34 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D35 -3.14151 -0.00000 0.00000 -0.00008 -0.00008 -3.14159 D36 0.00013 -0.00000 0.00000 -0.00008 -0.00008 0.00006 D37 -3.14115 0.00000 0.00000 -0.00040 -0.00040 -3.14154 D38 0.00036 -0.00000 0.00000 -0.00028 -0.00028 0.00007 D39 0.00039 0.00000 0.00000 -0.00028 -0.00028 0.00011 D40 -3.14129 0.00000 0.00000 -0.00016 -0.00016 -3.14146 D41 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D42 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00016 0.00000 0.00000 0.00001 0.00001 0.00018 D45 1.03949 0.00000 0.00000 0.00184 0.00184 1.04133 D46 3.13996 0.00000 0.00000 0.00165 0.00165 -3.14158 D47 -1.04312 0.00000 0.00000 0.00184 0.00184 -1.04128 D48 -2.10219 0.00000 0.00000 0.00195 0.00195 -2.10024 D49 -0.00173 0.00000 0.00000 0.00177 0.00177 0.00004 D50 2.09839 0.00000 0.00000 0.00195 0.00195 2.10034 D51 0.00558 -0.00000 0.00000 -0.00002 -0.00002 0.00556 D52 -3.11697 0.00000 0.00000 0.00001 0.00001 -3.11696 D53 -3.13356 -0.00000 0.00000 -0.00002 -0.00002 -3.13358 D54 0.02708 0.00000 0.00000 0.00001 0.00001 0.02709 D55 -0.00558 0.00000 0.00000 0.00002 0.00002 -0.00556 D56 3.13354 0.00000 0.00000 0.00002 0.00002 3.13355 D57 3.11697 -0.00000 0.00000 -0.00001 -0.00001 3.11695 D58 -0.02710 -0.00000 0.00000 -0.00001 -0.00001 -0.02711 D59 -0.52010 -0.00000 0.00000 -0.00023 -0.00023 -0.52033 D60 1.56655 -0.00000 0.00000 -0.00023 -0.00023 1.56632 D61 -2.63008 -0.00000 0.00000 -0.00022 -0.00022 -2.63030 D62 2.64134 0.00000 0.00000 -0.00020 -0.00020 2.64114 D63 -1.55520 0.00000 0.00000 -0.00020 -0.00020 -1.55540 D64 0.53136 0.00000 0.00000 -0.00019 -0.00019 0.53117 D65 0.00174 0.00000 0.00000 0.00002 0.00002 0.00176 D66 3.13953 0.00000 0.00000 0.00001 0.00001 3.13954 D67 -3.13739 0.00000 0.00000 0.00002 0.00002 -3.13737 D68 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.487832D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4027 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4032 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3982 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4942 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3825 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,12) 1.217 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3949 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5062 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3872 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0812 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.7282 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.4484 -DE/DX = 0.0 ! ! A3 A(19,1,30) 117.823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7651 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.4169 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.8177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6763 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.6726 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.6511 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7125 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.3855 -DE/DX = 0.0 ! ! A12 A(5,4,18) 117.9019 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9893 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6069 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4038 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8657 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0973 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.0369 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.0182 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3909 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.591 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.7633 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2911 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9457 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7107 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9307 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3586 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9485 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7078 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9496 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3968 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4165 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3969 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4599 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.029 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.511 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.2057 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.4003 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3847 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4479 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5062 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0457 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.7405 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.4531 -DE/DX = 0.0 ! ! A45 A(21,22,23) 117.8061 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4163 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9687 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4201 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3455 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1565 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.34 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9196 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1247 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.1437 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.6512 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.1 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.7601 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.8816 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0215 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 179.9121 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.1423 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 0.1283 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -179.9261 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1244 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.6515 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.9192 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.1433 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.956 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -0.0344 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.0078 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -179.9826 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9566 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0328 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0084 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.981 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0015 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.9991 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.9891 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0085 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0044 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9992 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.9931 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.0033 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0039 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.9933 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9996 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0033 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9971 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0042 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0065 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9922 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0027 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -179.987 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9998 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0102 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6636 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9991 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6609 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.335 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0023 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3404 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3184 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5884 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.541 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.5521 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3188 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5395 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5883 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5535 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -29.8126 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.7433 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.7052 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.3263 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.1178 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.4336 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.1007 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8823 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7582 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0234 -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 0.164047D+01 0.416967D+01 0.139085D+02 x -0.163819D+01 -0.416387D+01 -0.138892D+02 y -0.131598D-01 -0.334489D-01 -0.111573D+00 z 0.854640D-01 0.217228D+00 0.724594D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.200735D+03 0.297458D+02 0.330967D+02 aniso 0.203899D+03 0.302147D+02 0.336183D+02 xx 0.285926D+03 0.423699D+02 0.471429D+02 yx 0.598887D+00 0.887458D-01 0.987430D-01 yy 0.993189D+02 0.147175D+02 0.163755D+02 zx 0.703891D+02 0.104306D+02 0.116056D+02 zy 0.469163D+00 0.695228D-01 0.773546D-01 zz 0.216959D+03 0.321500D+02 0.357717D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00008251 0.00280511 -0.00007594 6 2.64664862 0.02226395 0.13798898 6 4.24953593 0.01608792 -2.17223846 6 6.89718279 0.03927963 -2.02999702 6 8.39223521 0.03187180 -4.18183109 6 7.30943092 0.00083312 -6.58897516 6 4.67268320 -0.02260823 -6.75683698 6 3.18676737 -0.01520982 -4.60801606 1 1.15835969 -0.03463507 -4.84683538 1 3.81650608 -0.04687175 -8.61449593 6 8.83414992 -0.00812822 -8.96553585 8 7.80425121 -0.03463357 -11.02160387 6 11.69365355 0.01659481 -8.77818228 1 12.38042254 -1.63178608 -7.73978795 1 12.47900800 0.00275288 -10.67783794 1 12.35324062 1.69787929 -7.77547384 1 10.42607297 0.05070766 -3.96156828 1 7.83410130 0.06334551 -0.21532664 6 -1.49328068 0.01167661 2.15500689 6 -0.42857689 0.03654633 4.56634880 6 2.20315632 0.06523521 4.72172162 6 3.70044054 0.05641872 2.56992123 1 5.72807428 0.08370461 2.81957226 1 3.10561099 0.09953947 6.56207221 6 -2.05108190 -0.01366999 6.90447984 1 -3.87544012 0.89060222 6.57481624 1 -2.42576712 -1.95800126 7.50399155 1 -1.13178657 0.94919390 8.48019531 1 -3.53310915 0.00330092 1.95187582 1 -0.94214435 -0.01294666 -1.81273628 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164047D+01 0.416967D+01 0.139085D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.164047D+01 0.416967D+01 0.139085D+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 0.200735D+03 0.297458D+02 0.330967D+02 aniso 0.203899D+03 0.302147D+02 0.336183D+02 xx 0.224465D+03 0.332623D+02 0.370093D+02 yx 0.862251D+00 0.127772D+00 0.142166D+00 yy 0.993271D+02 0.147188D+02 0.163768D+02 zx -0.736013D+02 -0.109066D+02 -0.121352D+02 zy 0.302678D+00 0.448522D-01 0.499048D-01 zz 0.278413D+03 0.412565D+02 0.459040D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoace tophenone 0 deg\\0,1\C,0.0000265526,0.001484962,-0.0000337868\C,0.0000 413192,0.0005311445,1.4024977759\C,1.2651276564,0.0006117413,2.1858140 104\C,1.2629456159,0.00161173,3.5889604702\C,2.4413589284,0.0008026294 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WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 4 hours 17 minutes 52.6 seconds. Elapsed time: 0 days 4 hours 20 minutes 48.4 seconds. File lengths (MBytes): RWF= 631 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 15:48:27 2025.