DFT NORMAL MODES FOR HYDRIDE-TRANSFER TRANSITION STATE IN TMS+ ADDUCT OF 3-PENTYL METHYL KETONE

Copyright 2001 T.H. Morton, University of California Riverside

Entering Link 1 = c:\G98W\l1.exe PID= 1369. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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Cite this work as: Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.

********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 04-Sep-2001 ********************************************* Default route: MaxDisk=4500MB -------------------------------------------- # B3LYP/6-31G** FREQ=NORAMAN GEOM=CHECKPOINT -------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2//2; 3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2,27=589824000/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------------------------- H-transfer TS: Et2CHCMe=OTMS+ -> Et2CCHMeOTMS+ ---------------------------------------------- Redundant internal coordinates taken from checkpointfile: et2chchmeoTMSTS.chk Charge = 1 Multiplicity = 1

H,0,4.5672587431,-1.7988281438,-0.4026253795 C,0,3.6800838893,-1.2384942991,-0.7053991135 H,0,4.0038542537,-0.3995044646,-1.3252907347 C,0,2.945135454,-0.7593447802,0.579759198 H,0,3.0492626578,-1.8966698258,-1.3079375408 H,0,3.61248217,-0.1133495931,1.1547573206 H,0,2.7020531784,-1.6242164624,1.1979444906 C,0,1.8352032358,1.4144682268,-0.2839913328 H,0,0.8819975534,1.9198523097,-0.1067111108 H,0,1.8561438966,1.3083629244,-1.3853038872 C,0,3.0255677285,2.2441846909,0.2041227345 H,0,3.0209699327,2.3484432916,1.2931460972 H,0,2.9586284884,3.2475569142,-0.2218713978 H,0,3.9872104534,1.8241103873,-0.1001163274 O,0,-0.5812038897,0.1307452671,-0.3371543527 C,0,0.1841451267,-2.0993199261,0.3084028855 Si,0,-2.3117677894,0.1612281038,-0.0793174225 C,0,-2.5988135407,0.1075724907,1.775797621 C,0,-2.7932184661,1.796828873,-0.8411102888 C,0,-3.0833107715,-1.2876387664,-0.9832515242 H,0,-3.6713101775,0.2092137162,1.9771664135 H,0,-2.0988055332,0.9337170896,2.2925820999 H,0,-2.280702526,-0.8315824673,2.2406917421 H,0,-3.8769412576,1.941914804,-0.77412332 H,0,-2.5218505011,1.8382880018,-1.9006392378 H,0,-2.3165430352,2.6414091392,-0.3338720511 H,0,-4.1745166052,-1.1861424853,-0.9623414138 H,0,-2.8429180367,-2.2588986213,-0.5410578172 H,0,-2.7810608055,-1.3062738801,-2.0353619026 C,0,0.4066723105,-0.5932525696,0.2269318167 C,0,1.7244352362,0.001474613,0.1804466139 H,0,-0.7449298996,-2.3105167719,0.8386873639 H,0,0.9908987268,-2.6325431504,0.8087202098 H,0,0.0877522466,-2.4793085975,-0.712291897 H,0,0.65004503,-0.1970610233,1.3432753545 Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 calculate D2E/DX2 analyticall! ! R2 R(2,3) 1.0922 calculate D2E/DX2 analyticall! ! R3 R(2,4) 1.5561 calculate D2E/DX2 analyticall! ! R4 R(2,5) 1.0928 calculate D2E/DX2 analyticall! ! R5 R(4,6) 1.0924 calculate D2E/DX2 analyticall! ! R6 R(4,7) 1.0905 calculate D2E/DX2 analyticall! ! R7 R(4,31) 1.4928 calculate D2E/DX2 analyticall! ! R8 R(8,9) 1.0934 calculate D2E/DX2 analyticall! ! R9 R(8,10) 1.1066 calculate D2E/DX2 analyticall! ! R10 R(8,11) 1.5309 calculate D2E/DX2 analyticall! ! R11 R(8,31) 1.4915 calculate D2E/DX2 analyticall!

! R12 R(11,12) 1.094 calculate D2E/DX2 analyticall! ! R13 R(11,13) 1.0921 calculate D2E/DX2 analyticall! ! R14 R(11,14) 1.0926 calculate D2E/DX2 analyticall! ! R15 R(15,17) 1.7499 calculate D2E/DX2 analyticall! ! R16 R(15,30) 1.3484 calculate D2E/DX2 analyticall! ! R17 R(16,30) 1.5246 calculate D2E/DX2 analyticall! ! R18 R(16,32) 1.0904 calculate D2E/DX2 analyticall! ! R19 R(16,33) 1.0888 calculate D2E/DX2 analyticall! ! R20 R(16,34) 1.0934 calculate D2E/DX2 analyticall! ! R21 R(17,18) 1.878 calculate D2E/DX2 analyticall! ! R22 R(17,19) 1.8674 calculate D2E/DX2 analyticall! ! R23 R(17,20) 1.8739 calculate D2E/DX2 analyticall! ! R24 R(18,21) 1.096 calculate D2E/DX2 analyticall! ! R25 R(18,22) 1.0953 calculate D2E/DX2 analyticall! ! R26 R(18,23) 1.0951 calculate D2E/DX2 analyticall! ! R27 R(19,24) 1.0954 calculate D2E/DX2 analyticall! ! R28 R(19,25) 1.0945 calculate D2E/DX2 analyticall! ! R29 R(19,26) 1.0945 calculate D2E/DX2 analyticall! ! R30 R(20,27) 1.0961 calculate D2E/DX2 analyticall! ! R31 R(20,28) 1.0939 calculate D2E/DX2 analyticall! ! R32 R(20,29) 1.0948 calculate D2E/DX2 analyticall! ! R33 R(30,31) 1.4465 calculate D2E/DX2 analyticall! ! R34 R(30,35) 1.2093 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 108.0983 calculate D2E/DX2 analyticall! ! A2 A(1,2,4) 108.2217 calculate D2E/DX2 analyticall! ! A3 A(1,2,5) 108.2266 calculate D2E/DX2 analyticall! ! A4 A(3,2,4) 111.8519 calculate D2E/DX2 analyticall! ! A5 A(3,2,5) 108.7129 calculate D2E/DX2 analyticall! ! A6 A(4,2,5) 111.6044 calculate D2E/DX2 analyticall! ! A7 A(2,4,6) 109.1648 calculate D2E/DX2 analyticall! ! A8 A(2,4,7) 109.2232 calculate D2E/DX2 analyticall! ! A9 A(2,4,31) 108.7982 calculate D2E/DX2 analyticall! ! A10 A(6,4,7) 107.8659 calculate D2E/DX2 analyticall! ! A11 A(6,4,31) 109.814 calculate D2E/DX2 analyticall! ! A12 A(7,4,31) 111.9355 calculate D2E/DX2 analyticall! ! A13 A(9,8,10) 102.8373 calculate D2E/DX2 analyticall! ! A14 A(9,8,11) 112.0656 calculate D2E/DX2 analyticall! ! A15 A(9,8,31) 108.8243 calculate D2E/DX2 analyticall! ! A16 A(10,8,11) 110.767 calculate D2E/DX2 analyticall! ! A17 A(10,8,31) 102.7367 calculate D2E/DX2 analyticall! ! A18 A(11,8,31) 118.159 calculate D2E/DX2 analyticall! ! A19 A(8,11,12) 111.455 calculate D2E/DX2 analyticall! ! A20 A(8,11,13) 109.0209 calculate D2E/DX2 analyticall! ! A21 A(8,11,14) 112.7805 calculate D2E/DX2 analyticall! ! A22 A(12,11,13) 107.486 calculate D2E/DX2 analyticall! ! A23 A(12,11,14) 108.5132 calculate D2E/DX2 analyticall! ! A24 A(13,11,14) 107.3713 calculate D2E/DX2 analyticall! ! A25 A(17,15,30) 132.2386 calculate D2E/DX2 analyticall! ! A26 A(30,16,32) 109.9794 calculate D2E/DX2 analyticall! ! A27 A(30,16,33) 113.5899 calculate D2E/DX2 analyticall! ! A28 A(30,16,34) 107.8359 calculate D2E/DX2 analyticall! ! A29 A(32,16,33) 108.2403 calculate D2E/DX2 analyticall! ! A30 A(32,16,34) 108.1531 calculate D2E/DX2 analyticall! ! A31 A(33,16,34) 108.9101 calculate D2E/DX2 analyticall! ! A32 A(15,17,18) 107.2301 calculate D2E/DX2 analyticall! ! A33 A(15,17,19) 102.1289 calculate D2E/DX2 analyticall! ! A34 A(15,17,20) 108.8219 calculate D2E/DX2 analyticall!

! A35 A(18,17,19) 112.8668 calculate D2E/DX2 analyticall! ! A36 A(18,17,20) 113.0469 calculate D2E/DX2 analyticall! ! A37 A(19,17,20) 111.9786 calculate D2E/DX2 analyticall! ! A38 A(17,18,21) 109.1735 calculate D2E/DX2 analyticall! ! A39 A(17,18,22) 112.01 calculate D2E/DX2 analyticall! ! A40 A(17,18,23) 113.5435 calculate D2E/DX2 analyticall! ! A41 A(21,18,22) 106.8639 calculate D2E/DX2 analyticall! ! A42 A(21,18,23) 106.6061 calculate D2E/DX2 analyticall! ! A43 A(22,18,23) 108.2974 calculate D2E/DX2 analyticall! ! A44 A(17,19,24) 110.2498 calculate D2E/DX2 analyticall! ! A45 A(17,19,25) 111.3554 calculate D2E/DX2 analyticall! ! A46 A(17,19,26) 111.9958 calculate D2E/DX2 analyticall! ! A47 A(24,19,25) 107.4253 calculate D2E/DX2 analyticall! ! A48 A(24,19,26) 107.4775 calculate D2E/DX2 analyticall! ! A49 A(25,19,26) 108.1456 calculate D2E/DX2 analyticall! ! A50 A(17,20,27) 109.2134 calculate D2E/DX2 analyticall! ! A51 A(17,20,28) 113.6412 calculate D2E/DX2 analyticall! ! A52 A(17,20,29) 111.2876 calculate D2E/DX2 analyticall! ! A53 A(27,20,28) 107.0539 calculate D2E/DX2 analyticall! ! A54 A(27,20,29) 107.1422 calculate D2E/DX2 analyticall! ! A55 A(28,20,29) 108.2206 calculate D2E/DX2 analyticall! ! A56 A(15,30,16) 116.4756 calculate D2E/DX2 analyticall! ! A57 A(15,30,31) 115.6716 calculate D2E/DX2 analyticall! ! A58 A(15,30,35) 110.9592 calculate D2E/DX2 analyticall! ! A59 A(16,30,31) 122.7407 calculate D2E/DX2 analyticall! ! A60 A(16,30,35) 107.6789 calculate D2E/DX2 analyticall! ! A61 A(31,30,35) 73.2394 calculate D2E/DX2 analyticall! ! A62 A(4,31,8) 120.3585 calculate D2E/DX2 analyticall! ! A63 A(4,31,30) 121.7903 calculate D2E/DX2 analyticall! ! A64 A(8,31,30) 117.8512 calculate D2E/DX2 analyticall! ! D1 D(1,2,4,6) 60.527 calculate D2E/DX2 analyticall! ! D2 D(1,2,4,7) -57.1934 calculate D2E/DX2 analyticall! ! D3 D(1,2,4,31) -179.6463 calculate D2E/DX2 analyticall! ! D4 D(3,2,4,6) -58.4452 calculate D2E/DX2 analyticall! ! D5 D(3,2,4,7) -176.1656 calculate D2E/DX2 analyticall! ! D6 D(3,2,4,31) 61.3816 calculate D2E/DX2 analyticall! ! D7 D(5,2,4,6) 179.5092 calculate D2E/DX2 analyticall! ! D8 D(5,2,4,7) 61.7889 calculate D2E/DX2 analyticall! ! D9 D(5,2,4,31) -60.664 calculate D2E/DX2 analyticall! ! D10 D(2,4,31,8) -78.461 calculate D2E/DX2 analyticall! ! D11 D(2,4,31,30) 101.5026 calculate D2E/DX2 analyticall! ! D12 D(6,4,31,8) 40.9618 calculate D2E/DX2 analyticall! ! D13 D(6,4,31,30) -139.0747 calculate D2E/DX2 analyticall! ! D14 D(7,4,31,8) 160.74 calculate D2E/DX2 analyticall! ! D15 D(7,4,31,30) -19.2964 calculate D2E/DX2 analyticall! ! D16 D(9,8,11,12) 66.3123 calculate D2E/DX2 analyticall! ! D17 D(9,8,11,13) -52.1755 calculate D2E/DX2 analyticall! ! D18 D(9,8,11,14) -171.3388 calculate D2E/DX2 analyticall! ! D19 D(10,8,11,12) -179.4756 calculate D2E/DX2 analyticall! ! D20 D(10,8,11,13) 62.0366 calculate D2E/DX2 analyticall! ! D21 D(10,8,11,14) -57.1267 calculate D2E/DX2 analyticall! ! D22 D(31,8,11,12) -61.4139 calculate D2E/DX2 analyticall! ! D23 D(31,8,11,13) -179.9017 calculate D2E/DX2 analyticall! ! D24 D(31,8,11,14) 60.935 calculate D2E/DX2 analyticall! ! D25 D(9,8,31,4) -155.3062 calculate D2E/DX2 analyticall! ! D26 D(9,8,31,30) 24.7288 calculate D2E/DX2 analyticall! ! D27 D(10,8,31,4) 96.169 calculate D2E/DX2 analyticall!

! D28 D(10,8,31,30) -83.796 calculate D2E/DX2 analyticall! ! D29 D(11,8,31,4) -26.0599 calculate D2E/DX2 analyticall! ! D30 D(11,8,31,30) 153.9751 calculate D2E/DX2 analyticall! ! D31 D(30,15,17,18) 43.1711 calculate D2E/DX2 analyticall! ! D32 D(30,15,17,19) 162.0387 calculate D2E/DX2 analyticall! ! D33 D(30,15,17,20) -79.427 calculate D2E/DX2 analyticall! ! D34 D(17,15,30,16) 49.0091 calculate D2E/DX2 analyticall! ! D35 D(17,15,30,31) -155.5176 calculate D2E/DX2 analyticall! ! D36 D(17,15,30,35) -74.638 calculate D2E/DX2 analyticall! ! D37 D(32,16,30,15) -56.1075 calculate D2E/DX2 analyticall! ! D38 D(32,16,30,31) 150.3036 calculate D2E/DX2 analyticall! ! D39 D(32,16,30,35) 69.2141 calculate D2E/DX2 analyticall! ! D40 D(33,16,30,15) -177.586 calculate D2E/DX2 analyticall! ! D41 D(33,16,30,31) 28.8252 calculate D2E/DX2 analyticall! ! D42 D(33,16,30,35) -52.2643 calculate D2E/DX2 analyticall! ! D43 D(34,16,30,15) 61.6172 calculate D2E/DX2 analyticall! ! D44 D(34,16,30,31) -91.9716 calculate D2E/DX2 analyticall! ! D45 D(34,16,30,35) -173.0611 calculate D2E/DX2 analyticall! ! D46 D(15,17,18,21) 175.3438 calculate D2E/DX2 analyticall! ! D47 D(15,17,18,22) 57.1901 calculate D2E/DX2 analyticall! ! D48 D(15,17,18,23) -65.8692 calculate D2E/DX2 analyticall! ! D49 D(19,17,18,21) 63.6566 calculate D2E/DX2 analyticall! ! D50 D(19,17,18,22) -54.4971 calculate D2E/DX2 analyticall! ! D51 D(19,17,18,23) -177.5563 calculate D2E/DX2 analyticall! ! D52 D(20,17,18,21) -64.7206 calculate D2E/DX2 analyticall! ! D53 D(20,17,18,22) 177.1257 calculate D2E/DX2 analyticall! ! D54 D(20,17,18,23) 54.0664 calculate D2E/DX2 analyticall! ! D55 D(15,17,19,24) 178.5291 calculate D2E/DX2 analyticall! ! D56 D(15,17,19,25) 59.3878 calculate D2E/DX2 analyticall! ! D57 D(15,17,19,26) -61.8495 calculate D2E/DX2 analyticall! ! D58 D(18,17,19,24) -66.6711 calculate D2E/DX2 analyticall! ! D59 D(18,17,19,25) 174.1875 calculate D2E/DX2 analyticall! ! D60 D(18,17,19,26) 52.9503 calculate D2E/DX2 analyticall! ! D61 D(20,17,19,24) 62.2598 calculate D2E/DX2 analyticall! ! D62 D(20,17,19,25) -56.8816 calculate D2E/DX2 analyticall! ! D63 D(20,17,19,26) -178.1188 calculate D2E/DX2 analyticall! ! D64 D(15,17,20,27) -170.9812 calculate D2E/DX2 analyticall! ! D65 D(15,17,20,28) 69.5746 calculate D2E/DX2 analyticall! ! D66 D(15,17,20,29) -52.8968 calculate D2E/DX2 analyticall! ! D67 D(18,17,20,27) 69.9996 calculate D2E/DX2 analyticall! ! D68 D(18,17,20,28) -49.4446 calculate D2E/DX2 analyticall! ! D69 D(18,17,20,29) -171.9159 calculate D2E/DX2 analyticall! ! D70 D(19,17,20,27) -58.8367 calculate D2E/DX2 analyticall! ! D71 D(19,17,20,28) -178.2809 calculate D2E/DX2 analyticall! ! D72 D(19,17,20,29) 59.2478 calculate D2E/DX2 analyticall! ! D73 D(15,30,31,4) -170.8855 calculate D2E/DX2 analyticall! ! D74 D(15,30,31,8) 9.079 calculate D2E/DX2 analyticall! ! D75 D(16,30,31,4) -17.1021 calculate D2E/DX2 analyticall! ! D76 D(16,30,31,8) 162.8624 calculate D2E/DX2 analyticall! ! D77 D(35,30,31,4) 83.4664 calculate D2E/DX2 analyticall! ! D78 D(35,30,31,8) -96.5691 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 186 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.567259 -1.798828 -0.402625 2 6 0 3.680084 -1.238494 -0.705399 3 1 0 4.003854 -0.399504 -1.325291 4 6 0 2.945135 -0.759345 0.579759 5 1 0 3.049263 -1.896670 -1.307938 6 1 0 3.612482 -0.113350 1.154757 7 1 0 2.702053 -1.624216 1.197944 8 6 0 1.835203 1.414468 -0.283991 9 1 0 0.881998 1.919852 -0.106711 10 1 0 1.856144 1.308363 -1.385304 11 6 0 3.025568 2.244185 0.204123 12 1 0 3.020970 2.348443 1.293146 13 1 0 2.958628 3.247557 -0.221871 14 1 0 3.987210 1.824110 -0.100116 15 8 0 -0.581204 0.130745 -0.337154 16 6 0 0.184145 -2.099320 0.308403 17 14 0 -2.311768 0.161228 -0.079317 18 6 0 -2.598814 0.107572 1.775798 19 6 0 -2.793218 1.796829 -0.841110 20 6 0 -3.083311 -1.287639 -0.983252 21 1 0 -3.671310 0.209214 1.977166 22 1 0 -2.098806 0.933717 2.292582 23 1 0 -2.280703 -0.831582 2.240692 24 1 0 -3.876941 1.941915 -0.774123 25 1 0 -2.521851 1.838288 -1.900639 26 1 0 -2.316543 2.641409 -0.333872 27 1 0 -4.174517 -1.186142 -0.962341 28 1 0 -2.842918 -2.258899 -0.541058 29 1 0 -2.781061 -1.306274 -2.035362 30 6 0 0.406672 -0.593253 0.226932 31 6 0 1.724435 0.001475 0.180447 32 1 0 -0.744930 -2.310517 0.838687 33 1 0 0.990899 -2.632543 0.808720 34 1 0 0.087752 -2.479309 -0.712292 35 1 0 0.650045 -0.197061 1.343275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092120 0.000000 3 H 1.768288 1.092244 0.000000 4 C 2.162612 1.556074 2.208978 0.000000 5 H 1.770162 1.092787 1.775683 2.206298 0.000000 6 H 2.485534 2.175018 2.526993 1.092376 3.092299 7 H 2.464002 2.174406 3.092139 1.090525 2.544451 8 C 4.219416 3.258739 3.012947 2.589107 3.672335 9 H 5.243787 4.261792 4.075579 3.450489 4.550365 10 H 4.239155 3.205544 2.744644 3.053325 3.420782 11 C 4.369314 3.658507 3.207061 3.027996 4.408352 12 H 4.739885 4.158694 3.920904 3.189517 4.978697 13 H 5.299657 4.569349 3.951087 4.086325 5.258405 14 H 3.681528 3.136916 2.538857 2.867471 4.022783 15 O 5.498564 4.490990 4.720205 3.750741 4.270026

16 C 4.450566 3.740375 4.488709 3.080947 3.295834 17 Si 7.160123 6.184940 6.461730 5.377441 5.872401 18 C 7.728679 6.884242 7.312257 5.737371 6.739968 19 C 8.203514 7.150891 7.159505 6.440621 6.927802 20 C 7.689581 6.769278 7.150782 6.250141 6.171288 21 H 8.807364 7.958330 8.377643 6.831413 7.771277 22 H 7.692032 6.863087 7.218652 5.589415 6.890387 23 H 7.403868 6.661532 7.238686 5.483913 6.491202 24 H 9.243142 8.199290 8.239719 7.461269 7.936749 25 H 8.107289 7.025609 6.922685 6.541254 6.733387 26 H 8.191896 7.152008 7.083607 6.331280 7.094705 27 H 8.781076 7.858976 8.224128 7.297238 7.266861 28 H 7.425736 6.604376 7.137973 6.083293 5.952907 29 H 7.543622 6.596953 6.881969 6.318806 5.905115 30 C 4.377240 3.464217 3.922582 2.568242 3.322349 31 C 3.415071 2.479276 2.761119 1.492785 2.751982 32 H 5.479236 4.807721 5.557492 4.011204 4.378946 33 H 3.866884 3.386391 4.314900 2.716677 3.042797 34 H 4.541467 3.800594 4.476294 3.576634 3.076492 35 H 4.578033 3.802997 4.290718 2.483256 3.959021 6 7 8 9 10 6 H 0.000000 7 H 1.764501 0.000000 8 C 2.750081 3.490153 0.000000 9 H 3.630531 4.192273 1.093363 0.000000 10 H 3.399691 3.998594 1.106610 1.719791 0.000000 11 C 2.608858 4.007103 1.530899 2.190137 2.183939 12 H 2.535638 3.986577 2.183052 2.592006 3.100432 13 H 3.690301 5.080933 2.150850 2.467480 2.515854 14 H 2.338564 3.902249 2.198352 3.106696 2.541485 15 O 4.457845 4.026934 2.736749 2.322707 2.902769 16 C 4.051406 2.712355 3.927293 4.100374 4.156504 17 Si 6.057646 5.473355 4.337035 3.646045 4.515862 18 C 6.246174 5.606442 5.060752 4.352498 5.592951 19 C 6.976050 6.786701 4.677485 3.749892 4.706518 20 C 7.126267 6.192038 5.655274 5.174939 5.594558 21 H 7.337168 6.677456 6.073480 5.291639 6.562552 22 H 5.916908 5.548829 4.727185 3.951488 5.413763 23 H 6.035291 5.152033 5.325359 4.804515 5.902602 24 H 8.002259 7.738831 5.757345 4.805562 5.800275 25 H 7.125614 6.991375 4.666593 3.848508 4.439958 26 H 6.705077 6.762273 4.329535 3.286778 4.504868 27 H 8.140660 7.221216 6.583317 5.995635 6.539902 28 H 7.010803 5.845824 5.953531 5.614767 5.959806 29 H 7.244123 6.373374 5.637342 5.248388 5.363075 30 C 3.371703 2.697133 2.516483 2.579331 2.883819 31 C 2.127719 2.152652 1.491484 2.114789 2.043741 32 H 4.890244 3.532954 4.668298 4.629978 4.980764 33 H 3.652229 2.023924 4.276116 4.644801 4.592726 34 H 4.637602 3.348844 4.289350 4.511116 4.233983 35 H 2.969609 2.503723 2.578686 2.576351 3.341575 11 12 13 14 15 11 C 0.000000 12 H 1.094012 0.000000 13 H 1.092112 1.762830 0.000000 14 H 1.092603 1.774747 1.760399 0.000000 15 O 4.215259 4.533401 4.717862 4.877918 0.000000

16 C 5.191396 5.366553 6.047151 5.479370 2.444523 17 Si 5.736392 5.925003 6.109241 6.514809 1.749932 18 C 6.218435 6.069302 6.688449 7.059835 2.921618 19 C 5.928820 6.218048 5.964211 6.820853 2.814749 20 C 7.155559 7.460920 7.592939 7.775293 2.947846 21 H 7.220316 7.059093 7.617308 8.097897 3.861476 22 H 5.686668 5.404852 6.103603 6.599803 3.140604 23 H 6.462543 6.254449 7.081962 7.198529 3.234140 24 H 6.978034 7.212492 6.981024 7.893861 3.785916 25 H 5.947153 6.417428 5.902538 6.753515 3.020976 26 H 5.383807 5.587671 5.311063 6.360812 3.052023 27 H 8.060335 8.327998 8.431355 8.741787 3.877750 28 H 7.434526 7.679654 8.005053 7.969696 3.296563 29 H 7.165053 7.622302 7.547858 7.704153 3.128626 30 C 3.861371 4.077369 4.633111 4.332535 1.348431 31 C 2.592924 2.902992 3.496018 2.919053 2.366557 32 H 5.946817 6.007865 6.762641 6.353711 2.714622 33 H 5.318636 5.400563 6.285671 5.446616 3.379393 34 H 5.637550 5.994392 6.424907 5.839516 2.720407 35 H 3.591721 3.478993 4.432227 4.159950 2.108856 16 17 18 19 20 16 C 0.000000 17 Si 3.389688 0.000000 18 C 3.842978 1.877958 0.000000 19 C 5.036472 1.867435 3.120831 0.000000 20 C 3.606032 1.873924 3.129489 3.101338 0.000000 21 H 4.793604 2.465722 1.095960 3.351753 3.369033 22 H 4.283473 2.503597 1.095258 3.323733 4.078573 23 H 3.378812 2.523704 1.095141 4.082735 3.353502 24 H 5.830597 2.470500 3.391242 1.095442 3.332207 25 H 5.263747 2.484729 4.064171 1.094514 3.305791 26 H 5.398191 2.493215 3.309186 1.094452 4.055496 27 H 4.631049 2.462716 3.413787 3.289498 1.096115 28 H 3.148041 2.520385 3.320782 4.067115 1.093924 29 H 3.861943 2.489961 4.069043 3.325001 1.094824 30 C 1.524597 2.837771 3.452982 4.134308 3.758550 31 C 2.608104 4.047707 4.609434 4.967501 5.111793 32 H 1.090406 3.067122 3.187823 4.887483 3.135884 33 H 1.088805 4.416036 4.618388 6.054818 4.649636 34 H 1.093390 3.623643 4.483322 5.157707 3.398402 35 H 2.215088 3.305220 3.291650 4.539075 4.532111 21 22 23 24 25 21 H 0.000000 22 H 1.759876 0.000000 23 H 1.756841 1.775405 0.000000 24 H 3.257934 3.685500 4.396519 0.000000 25 H 4.360335 4.310490 4.933253 1.765233 0.000000 26 H 3.618269 3.140364 4.323348 1.765774 1.772545 27 H 3.292559 4.404192 3.737869 3.147812 3.571959 28 H 3.622053 4.333130 3.176704 4.332477 4.328797 29 H 4.380597 4.920786 4.331319 3.652726 3.158102 30 C 4.509680 3.588310 3.366603 5.077256 4.360641 31 C 5.690819 4.466247 4.580363 6.004326 5.073041 32 H 4.026025 3.804187 2.551756 5.522122 5.279577 33 H 5.583640 4.946345 3.999672 6.864905 6.298283 34 H 5.347138 5.045696 4.128522 5.938841 5.183034 35 H 4.386455 3.120260 3.130057 5.436193 4.972580

26 27 28 29 30 26 H 0.000000 27 H 4.300836 0.000000 28 H 4.932850 1.761091 0.000000 29 H 4.323777 1.762817 1.773208 0.000000 30 C 4.265377 4.770029 3.731491 3.973413 0.000000 31 C 4.854203 6.124870 5.146899 5.188401 1.446499 32 H 5.326015 4.033607 2.511556 3.662580 2.156253 33 H 6.329239 5.648916 4.081625 4.906676 2.199660 34 H 5.669708 4.461137 2.943931 3.369957 2.130976 35 H 4.435130 5.437881 4.472435 4.941460 1.209306 31 32 33 34 35 31 C 0.000000 32 H 3.446208 0.000000 33 H 2.805504 1.765701 0.000000 34 H 3.103224 1.768442 1.775565 0.000000 35 H 1.595588 2.582104 2.516645 3.122528 0.000000 Interatomic angles: H1-C2-H3=108.0983 H1-C2-C4=108.2217 H3-H1-C4= 67.522 H3-C2-C4=111.8519 H1-C2-H5=108.2266 H3-H1-H5= 60.2416 H3-C2-H5=108.7129 C4-H1-H5= 67.3974 C4-C2-H5=111.6044 H3-H5-C4= 66.3654 H1-C2-H6= 93.0702 H3-H1-H6= 70.6053 H3-C2-H6= 95.58 H1-C4-H6= 93.7341 C2-C4-H6=109.1648 H3-C4-H6= 93.7165 H5-H1-H6= 91.6343 H5-C2-H6=139.9234 H5-H3-H6= 90.1505 H5-C4-H6=136.5833 H1-C2-H7= 91.8163 H3-H1-H7= 92.3886 H3-C2-H7=140.03 H1-C4-H7= 92.4931 C2-C4-H7=109.2232 H3-C4-H7=136.4605 H5-H1-H7= 71.7589 H5-C2-H7= 96.6702 H3-H5-H7= 89.5818 H5-C4-H7= 94.9742 H1-H7-H6= 69.7694 C2-H7-H6= 66.084 H3-H6-H7= 90.3994 H6-C4-H7=107.8659 H5-H7-H6= 89.838 H1-H3-C8=121.6975 C2-H3-C8= 93.0355 H1-C4-C8=124.9996 C2-C4-C8=100.6891 H3-C4-C8= 77.3488 H5-H3-C8= 96.7364 H5-C4-C8= 99.6485 H1-H6-C8=107.2881 C2-H6-C8= 81.9548 H3-H6-C8= 69.4855 H6-C4-C8= 86.6168 H7-C4-C8=139.4134 H7-H6-C8= 98.9196 H3-C8-H9=164.12 C4-C8-H9=135.0509 H6-C8-H9=137.3398 H1-H3-H10=138.8637 C2-H3-H10=104.9768 C4-H3-H10= 75.2371 H5-H3-H10= 95.9809 H6-H3-H10= 80.2007 H3-H10-C8= 93.0215 C4-C8-H10=104.0871 H6-C8-H10=117.0755 H3-H10-H9=130.4085 H9-C8-H10=102.8373 H1-H6-C11=118.0921 C2-H6-C11= 99.3709 H3-H6-C11= 77.2648 C4-H6-C11=101.8387 H7-H6-C11=131.806 H3-C8-C11= 82.9248 C4-C8-C11= 90.8791 H6-C11-C8= 78.5414 H6-C11-H9= 97.9368 H9-C8-C11=112.0656 H3-H10-C11= 80.312 H6-C11-H10= 89.9103 H10-C8-C11=110.767 H9-H10-C11= 67.0376 H1-H6-H12=141.4601 C2-H6-H12=123.791 H3-H6-H12=101.5156 C4-H6-H12=117.4103 H7-H6-H12=135.204 H3-C8-H12= 96.6787 C4-C8-H12= 83.4159 H6-H12-C8= 70.8471 H6-H12-H9= 90.143 H9-C8-H12= 99.1283 H10-C8-H12=138.5671 H10-H9-H12= 89.592 H6-H12-C11= 81.4986 C8-C11-H12=111.455 H9-C11-H12= 98.7009 H10-C11-H12=139.7335 H3-C8-H13= 98.4614 C4-C8-H13=118.8168 H6-C8-H13= 96.939 H9-C8-H13= 93.2526 H3-H10-H13= 97.2737 H10-C8-H13= 95.7724 H10-H9-H13= 71.3318 H6-C11-H13=170.4571 C8-C11-H13=109.0209 H9-C11-H13= 91.1864 H10-C11-H13= 94.4151 H6-H12-H13=117.1635 C8-H13-H12= 66.9587 H9-H13-H12= 73.4537 H10-H13-H12= 91.1343 H12-C11-H13=107.486 H1-H3-H14=116.3195 C2-H3-H14=113.3868 H1-C4-H14= 93.0244 C2-C4-H14= 84.8341 C4-H3-H14= 73.94 H5-H3-H14=136.9046 H5-C4-H14=104.1476 H1-H6-H14= 99.441 C2-H6-H14= 87.9757 H3-H6-H14= 62.7656

C4-H6-H14=107.7809 H7-C4-H14=158.4249 H7-H6-H14=143.6302 H3-H14-C8= 78.6297 C4-C8-H14= 73.0757 H6-H14-C8= 74.5523 H9-C8-H14=138.9152 H3-H14-H10= 65.401 C4-H14-H10= 68.4286 H6-H14-H10= 88.2157 H10-C8-H14= 94.7371 H9-H10-H14= 91.5387 H3-H14-C11=118.4815 C4-H14-C11= 87.7371 H6-H14-C11= 91.6089 C8-C11-H14=112.7805 H9-C11-H14=139.9044 H10-C11-H14= 95.9629 H3-H14-H12=129.8789 C4-H14-H12= 83.2342 H6-H14-H12= 74.7085 C8-H12-H14= 66.5573 H9-H12-H14= 88.6506 H10-H14-H12= 90.0242 H12-C11-H14=108.5132 H3-H14-H13=132.738 C4-H14-H13=122.1789 H6-H14-H13=127.8352 C8-H13-H14= 67.5454 H9-H13-H14= 93.0623 H10-H13-H14= 70.4137 H13-C11-H14=107.3713 H12-H13-H14= 60.4938 H3-C8-O15=110.2676 C4-C8-O15= 89.4938 H6-C8-O15=108.6743 C8-H9-O15=100.1994 H3-H10-O15=113.3725 H10-C8-O15= 87.2717 H10-H9-O15= 90.5265 C11-C8-O15=161.256 C11-H9-O15=138.1341 C11-H10-O15=111.1406 H12-C8-O15=133.9719 H12-H9-O15=134.491 H13-C8-O15=149.4865 H13-H9-O15=160.0527 H13-H10-O15=120.9087 H14-C8-O15=162.4331 H14-H10-O15=127.1425 H1-H7-C16=118.507 C2-H7-C16= 99.2965 C4-H7-C16= 99.2029 H5-H7-C16= 77.5804 H6-H7-C16=128.3846 H7-C16-O15=102.5596 C8-O15-C16= 98.4153 H9-O15-C16=118.6371 H10-O15-C16=101.687 C8-O15-Si17=149.558 H9-O15-Si17=126.5089 H10-O15-Si17=151.2237 C16-O15-Si17=106.6547 C8-O15-C18=126.8282 H9-O15-C18=111.6781 H10-O15-C18=147.5878 C16-O15-C18= 91.0307 O15-Si17-C18=107.2301 C8-O15-C19=114.8162 H9-O15-C19= 93.2615 H10-O15-C19=110.7984 C16-O15-C19=146.4402 O15-Si17-C19=102.1289 C18-O15-C19= 65.8879 C18-Si17-C19=112.8668 C8-O15-C20=168.3483 H9-O15-C20=157.9823 H10-O15-C20=145.9714 C16-O15-C20= 83.3779 O15-Si17-C20=108.8219 C18-O15-C20= 64.4395 C18-Si17-C20=113.0469 C19-O15-C20= 65.0723 C19-Si17-C20=111.9786 O15-Si17-H21=131.9514 O15-C18-H21=143.8952 Si17-C18-H21=109.1735 C19-Si17-H21=100.4299 C20-Si17-H21=100.9729 O15-Si17-H22= 93.4883 O15-C18-H22= 91.1456 Si17-C18-H22=112.01 C19-Si17-H22= 97.9414 C20-Si17-H22=136.9356 Si17-H21-H22= 70.4164 H21-C18-H22=106.8639 O15-Si17-H23= 96.6857 O15-C18-H23= 96.5006 Si17-C18-H23=113.5435 C19-Si17-H23=136.2811 C20-Si17-H23= 98.2995 Si17-H21-H23= 71.1639 H21-C18-H23=106.6061 Si17-H22-H23= 69.928 H22-C18-H23=108.2974 H22-H21-H23= 60.6423 O15-Si17-H24=126.7018 C18-Si17-H24=101.6292 O15-C19-H24=147.6619 Si17-C19-H24=110.2498 C20-Si17-H24= 99.252 H21-Si17-H24= 82.6005 H22-Si17-H24= 95.6206 H23-Si17-H24=123.3595 O15-Si17-H25= 89.2763 C18-Si17-H25=136.9242 O15-C19-H25= 90.0513 Si17-C19-H25=111.3554 C20-Si17-H25= 97.6693 H21-Si17-H25=123.4765 H22-Si17-H25=119.5632 H23-Si17-H25=160.1196 Si17-H24-H25= 69.5629 H24-C19-H25=107.4253 O15-Si17-H26= 90.2394 C18-Si17-H26= 97.411 O15-C19-H26= 91.8063 Si17-C19-H26=111.9958 C20-Si17-H26=135.9796 H21-Si17-H26= 93.7118 H22-Si17-H26= 77.8749 H23-Si17-H26=119.0269 Si17-H24-H26= 69.8519 H24-C19-H26=107.4775 Si17-H25-H26= 69.3969 H25-C19-H26=108.1456 H25-H24-H26= 60.264 O15-Si17-H27=133.2866 C18-Si17-H27=102.8824 C19-Si17-H27= 97.9271 O15-C20-H27=142.774 Si17-C20-H27=109.2134 H21-Si17-H27= 83.8371 H22-Si17-H27=124.9489 H23-Si17-H27= 97.1056 H24-Si17-H27= 79.2982 H25-Si17-H27= 92.4354 H26-Si17-H27=120.4104 O15-Si17-H28= 99.4792 C18-Si17-H28= 96.9687 C19-Si17-H28=135.3935 O15-C20-H28= 98.7478 Si17-C20-H28=113.6412 H21-Si17-H28= 93.1692 H22-Si17-H28=119.1941 H23-Si17-H28= 78.0689 H24-Si17-H28=120.4688 H25-Si17-H28=119.7352 H26-Si17-H28=159.4055 Si17-H27-H28= 71.0695 H27-C20-H28=107.0539 O15-Si17-H29= 93.4613 C18-Si17-H29=136.9174 C19-Si17-H29= 98.4616 O15-C20-H29= 89.1112 Si17-C20-H29=111.2876 H21-Si17-H29=124.2455 H22-Si17-H29=160.4125 H23-Si17-H29=119.5138 H24-Si17-H29= 94.8451 H25-Si17-H29= 78.8153

H26-Si17-H29=120.3791 Si17-H27-H29= 69.9793 H27-C20-H29=107.1422 Si17-H29-H28= 70.1956 H28-C20-H29=108.2206 H28-H27-H29= 60.423 H1-C4-C30=135.2396 C2-C4-C30=111.9183 H3-C4-C30=110.164 H5-C4-C30= 87.8477 H6-C4-C30=129.6353 H1-H7-C30=115.9415 C2-H7-C30= 89.9914 H7-C4-C30= 84.7701 H5-H7-C30= 78.6093 H6-H7-C30= 95.9121 H3-C8-C30= 89.9098 C4-C30-C8= 61.2102 H6-C8-C30= 79.4793 H7-C30-C8= 83.9698 C4-C30-H9= 84.1823 H7-C30-H9=105.1987 H9-C8-C30= 80.8488 H3-H10-C30= 88.3246 C4-C30-H10= 67.8307 H7-C30-H10= 91.4654 H10-C8-C30= 97.8339 H10-H9-C30= 81.6118 C11-C8-C30=144.0051 C11-H9-C30=107.8359 C11-H10-C30= 98.3269 H12-C8-C30=120.1985 H12-H9-C30=104.0826 H13-C8-C30=166.0719 H13-H9-C30=133.2667 H13-H10-C30=118.0336 H14-C4-C30=105.5667 H14-C8-C30=133.4237 H14-H10-C30=105.8167 C4-C30-O15=144.7172 H7-C30-O15=168.3288 C8-C30-O15= 84.4093 H9-O15-C30= 84.8683 H10-C30-O15= 77.309 C4-C30-C16= 94.1885 H7-C30-C16= 74.1797 C8-C30-C16=151.8648 H9-C30-C16=175.0648 H10-C30-C16=138.9932 O15-C30-C16=116.4756 C4-C30-Si17=168.1984 H7-C30-Si17=162.8892 C8-C30-Si17=108.0453 H9-C30-Si17= 84.464 H10-C30-Si17=104.2312 Si17-O15-C30=132.2386 C16-C30-Si17= 97.3879 C18-O15-C30=101.486 C18-Si17-C30= 91.8464 C19-O15-C30=165.5672 C19-Si17-C30=121.5916 C20-O15-C30=117.0764 C20-Si17-C30=103.94 H21-Si17-C30=116.3183 H22-Si17-C30= 84.1633 H23-Si17-C30= 77.5497 H24-Si17-C30=145.9849 H25-Si17-C30=109.8493 H26-Si17-C30=106.1012 H27-Si17-C30=128.1563 H28-Si17-C30= 88.072 H29-Si17-C30= 96.2364 H1-C2-C31=142.9701 H1-H3-C31= 95.3595 H3-C2-C31= 93.0056 H1-C4-C31=137.4618 C2-C4-C31=108.7982 H3-C4-C31= 94.4856 H1-H5-C31= 95.63 H5-C2-C31= 92.4583 H3-H5-C31= 71.4903 H5-C4-C31= 94.1549 H1-H6-C31= 95.1947 C2-H6-C31= 70.3589 H3-H6-C31= 72.1898 H6-C4-C31=109.814 H5-C31-H6= 77.4821 H1-H7-C31= 95.1785 C2-H7-C31= 69.9131 H3-C31-H7= 76.8898 H7-C4-C31=111.9355 H5-H7-C31= 71.1755 H7-H6-C31= 66.3947 C2-C31-C8=107.6963 H3-C31-C8= 84.6325 C4-C31-C8=120.3585 H5-C31-C8=116.697 H6-C31-C8= 97.3434 H7-C31-C8=145.9879 C2-C31-H9=136.0041 H3-C31-H9=112.7397 C4-C31-H9=145.5277 H5-C31-H9=138.0742 H6-C31-H9=117.6853 H7-C31-H9=158.4594 H9-C8-C31=108.8243 C2-C31-H10= 89.7276 H3-H10-C31= 68.6399 C4-C31-H10=118.5643 H5-C31-H10= 89.7528 H6-C31-H10=109.1559 H7-C31-H10=144.6643 H10-C8-C31=102.7367 H9-H10-C31= 67.7459 C2-C31-C11= 92.2939 H3-C31-C11= 73.5207 C4-C31-C11= 91.607 H5-C31-C11=111.0968 H6-C31-C11= 66.2478 H7-C31-C11=114.8974 C11-C8-C31=118.159 C11-H9-C31= 74.0486 C11-H10-C31= 75.5787 C2-C31-H12=100.8943 H3-C31-H12= 87.5773 C4-C31-H12= 86.807 H5-C31-H12=123.3617 H12-H6-C31= 76.4435 H7-C31-H12=103.0942 H12-C8-C31=102.7496 H12-H9-C31= 75.4 H10-C31-H12= 75.3974 H12-C11-C31= 95.1296 H13-C8-C31=146.8466 H13-H9-C31= 99.1598 H13-H10-C31= 99.6044 H13-C11-C31=139.4938 H13-H12-C31= 93.8499 C2-C31-H14= 70.5175 H14-H3-C31= 66.6863 H14-C4-C31= 76.9717 H5-C31-H14= 90.3156 H14-H6-C31= 81.4752 H7-C31-H14= 99.4933 H14-C8-C31=102.8965 H9-C31-H14= 74.2966 H14-H10-C31= 78.2519 H14-C11-C31= 96.1176 H14-H12-C31= 72.7464 H13-H14-C31= 93.3595 C2-C31-O15=135.8621 H3-C31-O15=133.8641 C4-C31-O15=152.01 H5-C31-O15=112.8551 H6-C31-O15=165.3788 H7-C31-O15=125.9506 C8-C31-O15= 87.2774 O15-H9-C31= 64.2585 H10-C31-O15= 81.9692 C11-C31-O15=116.3361 H12-C31-O15=118.3459 H14-C31-O15=134.4344 C2-C31-C16= 94.6188 H3-C31-C16=113.4111 C4-C31-C16= 93.3987 H5-C31-C16= 75.8341 H6-C31-C16=117.2658 H7-C31-C16= 68.6977 C8-C31-C16=145.3093 H9-C31-C16=120.1377 H10-C31-C16=126.2083

C11-C31-C16=173.025 H12-C31-C16=153.6589 H14-C31-C16=164.8967 C16-O15-C31= 65.6306 Si17-O15-C31=158.7807 C18-O15-C31=120.9435 C19-O15-C31=146.8381 C20-O15-C31=148.0594 C2-C31-C30=121.6312 H3-C31-C30=135.2257 C4-C31-C30=121.7903 H5-C31-C30= 99.925 H6-C31-C30=140.487 H7-C31-C30= 95.0506 C8-C31-C30=117.8512 H9-C31-C30= 90.8265 H10-C31-C30=110.2577 C11-C31-C30=144.3375 H12-C31-C30=136.6316 H14-C31-C30=165.0148 O15-C30-C31=115.6716 C16-C30-C31=122.7407 Si17-C30-C31=139.4564 C8-O15-H32=117.8185 H9-O15-H32=133.4501 H10-O15-H32=124.8816 H7-C16-H32=131.7127 O15-C16-H32= 92.1983 Si17-O15-H32= 83.8114 C18-O15-H32= 68.7742 C19-O15-H32=124.2262 C20-O15-H32= 67.11 O15-H32-H23= 75.7042 C16-H32-H23=131.8931 Si17-H23-H32= 74.3553 C18-H23-H32=116.0153 H21-H23-H32=137.5043 H22-H23-H32=122.0509 O15-H32-H28= 78.1086 C16-H32-H28=116.142 Si17-H28-H32= 75.1109 C20-H28-H32=115.0798 H23-H32-H28= 77.7121 H27-H28-H32=140.8549 H29-H28-H32=116.4139 C4-C30-H32=115.9382 H7-C30-H32= 92.7488 C8-C30-H32=174.9903 H9-C30-H32=155.6554 H10-C30-H32=162.2154 O15-C30-H32= 98.9181 C30-C16-H32=109.9794 Si17-C30-H32= 74.38 H23-H32-C30= 90.9014 H28-H32-C30=105.8967 C31-O15-H32= 85.1182 C31-C16-H32=133.0841 C31-C30-H32=145.3968 H1-C4-H33=104.2661 C2-C4-H33=101.3641 H3-C4-H33=121.9902 H5-C4-H33= 75.5591 H6-C4-H33=143.4036 H1-H7-H33=118.6706 C2-H7-H33=107.477 C4-H7-H33=118.3305 H5-H7-H33= 82.6822 H6-H7-H33=149.1058 C8-C4-H33=107.3769 H14-C4-H33=154.5054 C4-H33-C16= 99.0094 H7-H33-C16=118.0883 O15-C16-H33=143.1397 C4-C30-H33= 68.9728 H7-H33-C30= 79.2536 C8-C30-H33=129.9851 H9-C30-H33=152.6925 H10-C30-H33=128.7339 O15-C30-H33=143.4174 C30-C16-H33=113.5899 Si17-C30-H33=121.969 C2-C31-H33= 79.4376 H3-C31-H33=101.6321 C31-C4-H33= 77.6274 H5-C31-H33= 66.385 H6-C31-H33= 94.5195 C31-H7-H33= 84.3404 C8-C31-H33=168.1306 H9-C31-H33=141.0714 H10-C31-H33=142.0725 C11-C31-H33=160.258 H12-C31-H33=142.1843 H14-C31-H33=144.138 O15-C31-H33= 81.114 C31-C16-H33= 88.8211 C31-C30-H33= 98.4944 C4-H33-H32=125.6516 H7-H33-H32=137.4794 O15-H32-H33= 95.5877 H32-C16-H33=108.2403 H23-H32-H33=134.9666 H28-H32-H33=144.6493 C30-H32-H33= 67.3807 C31-H33-H32= 95.1412 C8-O15-H34=103.627 H9-O15-H34=126.7122 H10-O15-H34= 97.6408 H7-C16-H34=116.6711 O15-C16-H34= 92.4597 Si17-O15-H34=106.2729 C18-O15-H34=105.1849 C19-O15-H34=137.4306 C20-O15-H34= 73.552 O15-H34-H28= 71.0557 C16-H34-H28= 90.4266 Si17-H28-H34= 82.6896 C20-H28-H34=105.1724 H27-H28-H34=141.6659 H29-H28-H34= 87.5056 C4-C30-H34= 98.6985 H7-C30-H34= 87.0039 C8-C30-H34=134.5557 H9-C30-H34=146.3988 H10-C30-H34=114.358 O15-C30-H34=100.4391 C30-C16-H34=107.8359 Si17-C30-H34= 92.5438 H28-H34-C30= 93.2725 C31-O15-H34= 74.8219 C31-C16-H34=106.6305 C31-C30-H34=119.0826 O15-H32-H34= 71.1888 H32-C16-H34=108.1531 H23-H32-H34=145.1417 H28-H32-H34= 85.0365 C30-H34-H32= 66.3869 C4-H33-H34=103.5442 H7-H33-H34=123.4901 O15-H34-H33= 95.1494 H33-C16-H34=108.9101 H28-H34-H33=117.5807 C30-H34-H33= 67.8333 C31-H33-H34= 81.9597 H33-H32-H34= 60.3182 H1-C4-H35=160.3467 C2-C4-H35=139.48 H3-C4-H35=132.1628 H5-C4-H35=115.0499 H1-H6-H35=113.8201 C2-H6-H35= 94.0551 H3-H6-H35=102.3342 H6-C4-H35=105.5974 H1-H7-H35=134.3075 C2-H7-H35=108.5623 H7-C4-H35= 78.4204 H5-H7-H35=103.2994 H6-H7-H35= 86.3433 H3-C8-H35= 99.9419 C4-H35-C8= 61.4914 H6-C8-H35= 67.6472 H7-H35-C8= 86.7276 C4-H35-H9= 85.9744 H6-H35-H9= 81.4481 H7-H35-H9=111.2173 C8-H9-H35= 77.8744 H10-C8-H35=125.2257 H10-H9-H35=100.2106 C11-H6-H35= 79.8736 C11-C8-H35=119.661 C11-H9-H35= 97.465 H12-H6-H35= 77.9472

H12-C8-H35= 93.5037 H12-H9-H35= 84.6181 H13-C8-H35=138.9769 H13-H9-H35=122.9675 H14-C4-H35=101.8162 H14-H6-H35=102.5488 H14-C8-H35=120.9025 C4-H35-O15=109.2567 H6-H35-O15=121.8346 H7-H35-O15=121.3901 C8-H35-O15= 70.6309 H9-O15-H35= 70.9058 H10-O15-H35= 81.9843 C4-H35-C16= 81.7377 H6-H35-C16=101.7927 H7-H35-C16= 69.8641 C8-H35-C16=109.7874 H9-H35-C16=117.4921 O15-H35-C16= 68.8021 Si17-O15-H35=117.5605 C18-O15-H35= 79.9604 C19-O15-H35=133.9079 C20-O15-H35=126.5426 C4-H35-C30= 80.0952 H6-H35-C30= 98.7079 H7-H35-C30= 85.6764 C8-C30-H35= 79.152 H9-H35-C30= 76.5717 H10-C30-H35=101.4726 O15-C30-H35=110.9592 C16-C30-H35=107.6789 Si17-C30-H35=101.8474 C2-C31-H35=136.8277 H3-C31-H35=159.2666 C4-C31-H35=106.9933 H5-C31-H35=129.2338 H6-C31-H35=104.8963 H7-C31-H35= 82.3777 C8-C31-H35=113.255 H9-C31-H35= 86.7666 H10-C31-H35=132.9446 C11-C31-H35=116.0309 H12-C31-H35= 97.0071 H14-C31-H35=132.0441 O15-H35-C31= 78.0575 C16-H35-C31= 84.7214 C31-C30-H35= 73.2394 C4-H35-H32=104.708 H6-H35-H32=123.3403 H7-H35-H32= 87.9872 C8-H35-H32=129.531 H9-H35-H32=127.676 O15-H35-H32= 69.8848 H32-C16-H35= 96.7963 H23-H32-H35= 75.1314 H28-H32-H35=122.8076 H32-C30-H35= 96.1136 C31-H35-H32=108.8568 C4-H35-H33= 65.8195 H6-H35-H33= 83.0319 H33-H7-H35= 66.5604 C8-H35-H33=114.1107 H9-H35-H33=131.5623 O15-H35-H33= 93.4541 H33-C16-H35= 92.8685 H33-C30-H35= 90.3509 C31-H35-H33= 82.7857 H32-H33-H35= 71.7448 H34-O15-H35= 79.4657 H34-C16-H35=138.8619 H34-C30-H35=136.6313 H34-H32-H35= 89.7211 H34-H33-H35= 91.6931 Stoichiometry C10H23OSi(1+) Framework group C1[X(C10H23OSi)] Deg. of freedom 99 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 1 0 4.560810 -1.787137 -0.512732 2 6 0 3.670458 -1.217449 -0.787420 3 1 0 3.987348 -0.359890 -1.385057 4 6 0 2.951352 -0.777827 0.520626 5 1 0 3.031972 -1.856556 -1.402287 6 1 0 3.626022 -0.150060 1.107153 7 1 0 2.715105 -1.661231 1.114789 8 6 0 1.832660 1.421915 -0.262407 9 1 0 0.882014 1.921927 -0.058199 10 1 0 1.840285 1.349745 -1.366635 11 6 0 3.029395 2.235812 0.236640 12 1 0 3.037964 2.306509 1.328332 13 1 0 2.958052 3.251842 -0.157444 14 1 0 3.987013 1.824973 -0.091934 15 8 0 -0.585122 0.141257 -0.325951 16 6 0 0.186349 -2.107879 0.241425 17 14 0 -2.312439 0.164378 -0.046485 18 6 0 -2.577201 0.053755 1.809422 19 6 0 -2.801852 1.822811 -0.751742 20 6 0 -3.095822 -1.255722 -0.985217 21 1 0 -3.647127 0.149515 2.026719

22 1 0 -2.070430 0.863434 2.345324 23 1 0 -2.254191 -0.899370 2.241337 24 1 0 -3.884588 1.966135 -0.667281 25 1 0 -2.543211 1.896765 -1.812683 26 1 0 -2.318514 2.651219 -0.224532 27 1 0 -4.186625 -1.154547 -0.948060 28 1 0 -2.850820 -2.240212 -0.576043 29 1 0 -2.806255 -1.242073 -2.040965 30 6 0 0.408950 -0.600093 0.203659 31 6 0 1.726480 -0.004665 0.159635 32 1 0 -0.736434 -2.334980 0.776106 33 1 0 0.998680 -2.656521 0.715351 34 1 0 0.077423 -2.456243 -0.789244 35 1 0 0.666006 -0.238527 1.328654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167868 0.4208677 0.3625302 Isotopes: H-1,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,C-12,H-1,H-1,H-1,O-16,C-12, Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,C-12,C-12,H-1,H-1,H-1,H -1 Standard basis: 6-31G(d,p) (6D, 7F) There are 299 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 299 basis functions 521 primitive gaussians 52 alpha electrons 52 beta electrons nuclear repulsion energy 877.2771707070 Hartrees. One-electron integrals computed using PRISM. NBasis= 299 RedAO= T NBF= 299 NBsUse= 299 1.00D-04 NBFU= 299 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -759.467893833 A.U. after 14 cycles Convg = 0.9910D-08 -V/T = 2.0077 S**2 = 0.0000 Range of M.O.s used for correlation: 1 299 NBasis= 299 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 299 NOA= 52 NOB= 52 NVA= 247 NVB= 247 G2DrvN: will do 12 atoms at a time, making 3 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 108 degrees of freedom in the 1st order CPHF. 108 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 108 vectors were produced by pass 1. 106 vectors were produced by pass 2.

105 vectors were produced by pass 3. 105 vectors were produced by pass 4. 62 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 597 with in-core refinement.

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Population analysis using the SCF density.

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Alpha occ. eigenvalues -- -66.27742 -19.30814 -10.45675 -10.44655 -10.36355 Alpha occ. eigenvalues -- -10.35802 -10.34803 -10.33566 -10.32004 -10.28574 Alpha occ. eigenvalues -- -10.27982 -10.27653 -5.41868 -3.78086 -3.77594 Alpha occ. eigenvalues -- -3.77573 -1.19512 -1.02288 -0.92807 -0.91595 Alpha occ. eigenvalues -- -0.86405 -0.83499 -0.80093 -0.79521 -0.79336 Alpha occ. eigenvalues -- -0.78512 -0.70564 -0.68191 -0.65418 -0.63958 Alpha occ. eigenvalues -- -0.59964 -0.59555 -0.57514 -0.56681 -0.55411 Alpha occ. eigenvalues -- -0.55067 -0.54005 -0.52890 -0.52608 -0.52421 Alpha occ. eigenvalues -- -0.52101 -0.51434 -0.50793 -0.50588 -0.50188 Alpha occ. eigenvalues -- -0.49926 -0.49834 -0.49601 -0.46694 -0.45761 Alpha occ. eigenvalues -- -0.42087 -0.41491 Alpha virt. eigenvalues -- -0.23789 -0.10738 -0.06332 -0.05521 -0.04685 Alpha virt. eigenvalues -- -0.03757 -0.02800 -0.01346 -0.00974 -0.00747 Alpha virt. eigenvalues -- -0.00079 0.00780 0.01258 0.02112 0.02502 Alpha virt. eigenvalues -- 0.03036 0.03286 0.03877 0.04396 0.04732 Alpha virt. eigenvalues -- 0.05560 0.05625 0.06352 0.06954 0.07392 Alpha virt. eigenvalues -- 0.07926 0.08407 0.08515 0.08991 0.10111 Alpha virt. eigenvalues -- 0.10613 0.11682 0.15343 0.18115 0.21418 Alpha virt. eigenvalues -- 0.22672 0.25254 0.26727 0.27389 0.30846 Alpha virt. eigenvalues -- 0.33146 0.33631 0.35128 0.36406 0.36849 Alpha virt. eigenvalues -- 0.37687 0.40912 0.44507 0.44830 0.45440 Alpha virt. eigenvalues -- 0.46589 0.47954 0.49153 0.49755 0.50476 Alpha virt. eigenvalues -- 0.52402 0.53629 0.54835 0.55912 0.57476 Alpha virt. eigenvalues -- 0.59323 0.60419 0.60593 0.62191 0.62397 Alpha virt. eigenvalues -- 0.64739 0.66424 0.67083 0.68317 0.68461 Alpha virt. eigenvalues -- 0.70072 0.70490 0.71201 0.72658 0.72912 Alpha virt. eigenvalues -- 0.73497 0.74224 0.74642 0.75426 0.76217 Alpha virt. eigenvalues -- 0.76883 0.77766 0.78350 0.78871 0.79185 Alpha virt. eigenvalues -- 0.80084 0.80246 0.81183 0.81317 0.82571 Alpha virt. eigenvalues -- 0.83447 0.85107 0.86044 0.87775 0.88659 Alpha virt. eigenvalues -- 0.89065 0.90033 0.91311 0.91922 1.01271 Alpha virt. eigenvalues -- 1.03009 1.08024 1.09150 1.11863 1.12834 Alpha virt. eigenvalues -- 1.14823 1.16819 1.22786 1.26157 1.29817 Alpha virt. eigenvalues -- 1.31881 1.32474 1.34503 1.35969 1.37889 Alpha virt. eigenvalues -- 1.39885 1.42276 1.42358 1.45509 1.47385 Alpha virt. eigenvalues -- 1.49574 1.51424 1.52483 1.53377 1.55100 Alpha virt. eigenvalues -- 1.55536 1.57361 1.63547 1.65104 1.66564 Alpha virt. eigenvalues -- 1.69906 1.71508 1.74725 1.77388 1.80146 Alpha virt. eigenvalues -- 1.83103 1.85828 1.87661 1.89500 1.89877 Alpha virt. eigenvalues -- 1.90496 1.91231 1.92232 1.92760 1.93601 Alpha virt. eigenvalues -- 1.93837 1.94048 1.94768 1.95594 1.96771 Alpha virt. eigenvalues -- 1.97030 1.97527 1.98384 1.98867 1.99684 Alpha virt. eigenvalues -- 2.00016 2.00602 2.01518 2.02103 2.02633 Alpha virt. eigenvalues -- 2.03115 2.03763 2.04957 2.08265 2.10126

Alpha virt. eigenvalues -- 2.11497 2.12311 2.13959 2.19800 2.21321 Alpha virt. eigenvalues -- 2.21724 2.22061 2.22546 2.24375 2.25912 Alpha virt. eigenvalues -- 2.26095 2.26741 2.28559 2.29396 2.31067 Alpha virt. eigenvalues -- 2.32744 2.36505 2.42964 2.44545 2.48388 Alpha virt. eigenvalues -- 2.51067 2.53431 2.53748 2.53882 2.56856 Alpha virt. eigenvalues -- 2.57001 2.58043 2.58160 2.61038 2.64507 Alpha virt. eigenvalues -- 2.64858 2.68443 2.68868 2.69337 2.69946 Alpha virt. eigenvalues -- 2.71962 2.72035 2.72393 2.72666 2.73179 Alpha virt. eigenvalues -- 2.73896 2.74168 2.74516 2.76488 2.78643 Alpha virt. eigenvalues -- 2.85099 2.92688 2.97480 2.99217 3.04840 Alpha virt. eigenvalues -- 3.07081 3.07488 3.08182 3.08850 3.11623 Alpha virt. eigenvalues -- 3.15736 3.18453 3.24648 3.26701 3.30081 Alpha virt. eigenvalues -- 3.30580 3.31099 3.31355 3.32169 3.32517 Alpha virt. eigenvalues -- 3.33110 3.33943 3.34310 3.34472 3.37338 Alpha virt. eigenvalues -- 3.39931 3.98442 4.06178 4.19598 4.25294 Alpha virt. eigenvalues -- 4.30155 4.31849 4.33585 4.38120 4.45003 Alpha virt. eigenvalues -- 4.47531 4.55074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.514845 0.391350 -0.023552 -0.025802 -0.024818 -0.003541 2 C 0.391350 4.939191 0.391994 0.326372 0.389607 -0.029107 3 H -0.023552 0.391994 0.546059 -0.032975 -0.028801 -0.004517 4 C -0.025802 0.326372 -0.032975 4.992291 -0.035558 0.385543 5 H -0.024818 0.389607 -0.028801 -0.035558 0.558093 0.004341 6 H -0.003541 -0.029107 -0.004517 0.385543 0.004341 0.540318 7 H -0.004176 -0.027544 0.004306 0.386716 -0.004318 -0.031243 8 C -0.000053 -0.000514 0.003428 -0.054897 -0.000770 -0.010325 9 H 0.000000 0.000039 0.000015 0.003963 -0.000013 -0.000012 10 H 0.000017 0.000782 0.000061 -0.001183 0.000228 0.000335 11 C 0.000031 -0.002631 -0.000392 -0.004610 0.000120 0.006807 12 H 0.000002 0.000155 -0.000031 -0.001473 -0.000002 0.001798 13 H 0.000000 -0.000002 -0.000058 0.000289 0.000001 -0.000097 14 H -0.000009 0.000132 0.002764 0.002351 -0.000067 -0.000564 15 O 0.000001 -0.000031 0.000003 0.002617 -0.000047 -0.000043 16 C -0.000025 -0.000289 -0.000037 -0.005623 0.001282 0.000332 17 Si 0.000000 -0.000015 0.000000 0.000274 -0.000012 -0.000003 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000032 -0.002650 0.000032 -0.041391 0.000555 0.002873 31 C 0.003790 -0.035968 -0.007835 0.367674 -0.003440 -0.030335 32 H 0.000000 0.000010 0.000000 0.000116 0.000007 0.000002 33 H 0.000004 -0.000165 0.000004 -0.000066 0.000083 0.000027 34 H -0.000012 0.000392 0.000001 0.000254 0.000225 -0.000022 35 H -0.000047 0.002293 -0.000020 -0.007162 -0.000047 -0.003014 7 8 9 10 11 12 1 H -0.004176 -0.000053 0.000000 0.000017 0.000031 0.000002 2 C -0.027544 -0.000514 0.000039 0.000782 -0.002631 0.000155

3 H 0.004306 0.003428 0.000015 0.000061 -0.000392 -0.000031 4 C 0.386716 -0.054897 0.003963 -0.001183 -0.004610 -0.001473 5 H -0.004318 -0.000770 -0.000013 0.000228 0.000120 -0.000002 6 H -0.031243 -0.010325 -0.000012 0.000335 0.006807 0.001798 7 H 0.560338 0.005001 -0.000121 -0.000074 -0.000041 -0.000034 8 C 0.005001 4.994733 0.387813 0.363477 0.343485 -0.036788 9 H -0.000121 0.387813 0.517610 -0.022642 -0.035227 -0.002816 10 H -0.000074 0.363477 -0.022642 0.526510 -0.029664 0.004083 11 C -0.000041 0.343485 -0.035227 -0.029664 4.934345 0.393114 12 H -0.000034 -0.036788 -0.002816 0.004083 0.393114 0.559990 13 H -0.000004 -0.025658 -0.003083 -0.002963 0.387977 -0.025228 14 H 0.000092 -0.027279 0.003837 -0.004074 0.385956 -0.029915 15 O 0.000059 -0.002466 0.006765 0.002754 0.000500 0.000001 16 C -0.000020 0.004353 0.000440 -0.000495 -0.000048 -0.000008 17 Si 0.000024 0.000704 0.001614 0.000278 0.000049 0.000000 18 C 0.000000 0.000024 -0.000134 0.000003 0.000000 0.000000 19 C 0.000000 -0.000167 0.000178 -0.000002 0.000000 0.000000 20 C 0.000000 0.000000 0.000009 -0.000002 0.000000 0.000000 21 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000004 -0.000010 0.000000 0.000000 0.000000 23 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 25 H 0.000000 0.000002 -0.000001 0.000002 0.000000 0.000000 26 H 0.000000 -0.000058 0.000443 -0.000006 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 -0.000001 0.000000 0.000000 0.000000 30 C -0.005157 -0.042292 -0.007321 -0.005287 0.003970 -0.000113 31 C -0.037477 0.353527 -0.030513 -0.025645 -0.039183 -0.003839 32 H -0.000116 -0.000097 0.000000 -0.000005 0.000002 0.000000 33 H 0.004447 -0.000054 -0.000014 0.000002 -0.000006 0.000000 34 H -0.000170 -0.000038 -0.000019 0.000118 -0.000002 0.000000 35 H -0.000775 -0.009667 -0.003767 0.002555 -0.000803 0.000732 13 14 15 16 17 18 1 H 0.000000 -0.000009 0.000001 -0.000025 0.000000 0.000000 2 C -0.000002 0.000132 -0.000031 -0.000289 -0.000015 0.000000 3 H -0.000058 0.002764 0.000003 -0.000037 0.000000 0.000000 4 C 0.000289 0.002351 0.002617 -0.005623 0.000274 0.000000 5 H 0.000001 -0.000067 -0.000047 0.001282 -0.000012 0.000000 6 H -0.000097 -0.000564 -0.000043 0.000332 -0.000003 0.000000 7 H -0.000004 0.000092 0.000059 -0.000020 0.000024 0.000000 8 C -0.025658 -0.027279 -0.002466 0.004353 0.000704 0.000024 9 H -0.003083 0.003837 0.006765 0.000440 0.001614 -0.000134 10 H -0.002963 -0.004074 0.002754 -0.000495 0.000278 0.000003 11 C 0.387977 0.385956 0.000500 -0.000048 0.000049 0.000000 12 H -0.025228 -0.029915 0.000001 -0.000008 0.000000 0.000000 13 H 0.532627 -0.025184 -0.000001 0.000001 -0.000001 0.000000 14 H -0.025184 0.563088 -0.000009 0.000001 0.000000 0.000000 15 O -0.000001 -0.000009 8.228080 -0.054124 0.248524 -0.017692 16 C 0.000001 0.000001 -0.054124 5.008023 0.001243 -0.002122 17 Si -0.000001 0.000000 0.248524 0.001243 11.905141 0.384139 18 C 0.000000 0.000000 -0.017692 -0.002122 0.384139 5.122618 19 C 0.000000 0.000000 -0.022259 -0.000095 0.396502 -0.024999 20 C 0.000000 0.000000 -0.015220 0.000592 0.388674 -0.028628 21 H 0.000000 0.000000 0.000552 0.000031 -0.017930 0.379482 22 H 0.000000 0.000000 -0.000525 0.000118 -0.021231 0.374726 23 H 0.000000 0.000000 -0.000687 -0.001057 -0.025217 0.373140

24 H 0.000000 0.000000 0.000566 0.000002 -0.017342 -0.000441 25 H 0.000000 0.000000 -0.000473 -0.000005 -0.022049 0.001031 26 H 0.000000 0.000000 -0.000424 0.000002 -0.022134 -0.001402 27 H 0.000000 0.000000 0.000494 0.000003 -0.017588 -0.000196 28 H 0.000000 0.000000 -0.000343 0.000099 -0.022541 -0.001386 29 H 0.000000 0.000000 -0.000746 -0.000041 -0.022808 0.001031 30 C -0.000095 -0.000098 0.311016 0.369063 -0.007466 -0.000132 31 C 0.004275 -0.008227 -0.077125 -0.073574 -0.003765 -0.000155 32 H 0.000000 0.000000 -0.001708 0.377588 0.005687 0.000392 33 H 0.000000 0.000000 0.003118 0.366056 -0.000086 -0.000004 34 H 0.000000 0.000000 -0.000794 0.388161 -0.001219 0.000089 35 H 0.000013 -0.000038 -0.030748 -0.030315 -0.008982 0.002500 19 20 21 22 23 24 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000167 0.000000 0.000000 0.000004 -0.000003 0.000002 9 H 0.000178 0.000009 0.000001 -0.000010 0.000000 -0.000001 10 H -0.000002 -0.000002 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O -0.022259 -0.015220 0.000552 -0.000525 -0.000687 0.000566 16 C -0.000095 0.000592 0.000031 0.000118 -0.001057 0.000002 17 Si 0.396502 0.388674 -0.017930 -0.021231 -0.025217 -0.017342 18 C -0.024999 -0.028628 0.379482 0.374726 0.373140 -0.000441 19 C 5.089920 -0.026889 -0.000563 -0.001223 0.001092 0.374550 20 C -0.026889 5.108032 -0.000344 0.001043 -0.001266 -0.000317 21 H -0.000563 -0.000344 0.518728 -0.019626 -0.020013 0.000027 22 H -0.001223 0.001043 -0.019626 0.553729 -0.023167 -0.000056 23 H 0.001092 -0.001266 -0.020013 -0.023167 0.566927 0.000002 24 H 0.374550 -0.000317 0.000027 -0.000056 0.000002 0.532427 25 H 0.377406 -0.001199 0.000010 0.000000 -0.000017 -0.020181 26 H 0.374854 0.001074 -0.000064 0.000321 0.000002 -0.020476 27 H -0.000627 0.375193 0.000010 0.000008 -0.000025 -0.000020 28 H 0.001101 0.373500 -0.000059 0.000002 0.000215 0.000005 29 H -0.001057 0.378375 0.000010 -0.000016 0.000002 -0.000063 30 C 0.000610 -0.002550 0.000028 -0.000370 0.000584 -0.000004 31 C 0.000110 -0.000092 0.000002 -0.000050 0.000039 -0.000001 32 H 0.000013 -0.001496 -0.000042 -0.000068 0.002178 0.000001 33 H 0.000001 0.000066 0.000000 0.000002 0.000002 0.000000 34 H -0.000006 0.000158 -0.000001 0.000000 0.000010 0.000000 35 H -0.000005 -0.000094 -0.000047 0.000972 0.000805 0.000000 25 26 27 28 29 30 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000032 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002650 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000032 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.041391 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000555 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005157 8 C 0.000002 -0.000058 0.000000 0.000000 0.000000 -0.042292

9 H -0.000001 0.000443 0.000000 0.000000 -0.000001 -0.007321 10 H 0.000002 -0.000006 0.000000 0.000000 0.000000 -0.005287 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.003970 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000113 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000095 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000098 15 O -0.000473 -0.000424 0.000494 -0.000343 -0.000746 0.311016 16 C -0.000005 0.000002 0.000003 0.000099 -0.000041 0.369063 17 Si -0.022049 -0.022134 -0.017588 -0.022541 -0.022808 -0.007466 18 C 0.001031 -0.001402 -0.000196 -0.001386 0.001031 -0.000132 19 C 0.377406 0.374854 -0.000627 0.001101 -0.001057 0.000610 20 C -0.001199 0.001074 0.375193 0.373500 0.378375 -0.002550 21 H 0.000010 -0.000064 0.000010 -0.000059 0.000010 0.000028 22 H 0.000000 0.000321 0.000008 0.000002 -0.000016 -0.000370 23 H -0.000017 0.000002 -0.000025 0.000215 0.000002 0.000584 24 H -0.020181 -0.020476 -0.000020 0.000005 -0.000063 -0.000004 25 H 0.539869 -0.020634 -0.000069 0.000005 0.000260 0.000018 26 H -0.020634 0.552805 0.000012 -0.000018 -0.000001 -0.000104 27 H -0.000069 0.000012 0.529697 -0.020669 -0.019719 0.000065 28 H 0.000005 -0.000018 -0.020669 0.561945 -0.021669 -0.000360 29 H 0.000260 -0.000001 -0.019719 -0.021669 0.541410 0.000099 30 C 0.000018 -0.000104 0.000065 -0.000360 0.000099 4.723616 31 C 0.000003 0.000013 0.000001 -0.000006 0.000002 0.324487 32 H 0.000001 0.000000 0.000037 0.001052 0.000000 -0.021340 33 H 0.000000 0.000000 -0.000001 0.000023 -0.000004 -0.022144 34 H -0.000001 0.000000 0.000009 0.000194 0.000237 -0.032188 35 H -0.000001 -0.000022 0.000001 -0.000025 -0.000003 0.232646 31 32 33 34 35 1 H 0.003790 0.000000 0.000004 -0.000012 -0.000047 2 C -0.035968 0.000010 -0.000165 0.000392 0.002293 3 H -0.007835 0.000000 0.000004 0.000001 -0.000020 4 C 0.367674 0.000116 -0.000066 0.000254 -0.007162 5 H -0.003440 0.000007 0.000083 0.000225 -0.000047 6 H -0.030335 0.000002 0.000027 -0.000022 -0.003014 7 H -0.037477 -0.000116 0.004447 -0.000170 -0.000775 8 C 0.353527 -0.000097 -0.000054 -0.000038 -0.009667 9 H -0.030513 0.000000 -0.000014 -0.000019 -0.003767 10 H -0.025645 -0.000005 0.000002 0.000118 0.002555 11 C -0.039183 0.000002 -0.000006 -0.000002 -0.000803 12 H -0.003839 0.000000 0.000000 0.000000 0.000732 13 H 0.004275 0.000000 0.000000 0.000000 0.000013 14 H -0.008227 0.000000 0.000000 0.000000 -0.000038 15 O -0.077125 -0.001708 0.003118 -0.000794 -0.030748 16 C -0.073574 0.377588 0.366056 0.388161 -0.030315 17 Si -0.003765 0.005687 -0.000086 -0.001219 -0.008982 18 C -0.000155 0.000392 -0.000004 0.000089 0.002500 19 C 0.000110 0.000013 0.000001 -0.000006 -0.000005 20 C -0.000092 -0.001496 0.000066 0.000158 -0.000094 21 H 0.000002 -0.000042 0.000000 -0.000001 -0.000047 22 H -0.000050 -0.000068 0.000002 0.000000 0.000972 23 H 0.000039 0.002178 0.000002 0.000010 0.000805 24 H -0.000001 0.000001 0.000000 0.000000 0.000000 25 H 0.000003 0.000001 0.000000 -0.000001 -0.000001 26 H 0.000013 0.000000 0.000000 0.000000 -0.000022 27 H 0.000001 0.000037 -0.000001 0.000009 0.000001 28 H -0.000006 0.001052 0.000023 0.000194 -0.000025 29 H 0.000002 0.000000 -0.000004 0.000237 -0.000003

30 C 0.324487 -0.021340 -0.022144 -0.032188 0.232646 31 C 5.185322 0.005262 -0.002750 -0.004762 0.012158 32 H 0.005262 0.523774 -0.024962 -0.024281 -0.007228 33 H -0.002750 -0.024962 0.554430 -0.022075 0.000708 34 H -0.004762 -0.024281 -0.022075 0.510164 0.004214 35 H 0.012158 -0.007228 0.000708 0.004214 0.667867 Total atomic charges: 1 1 H 0.171964 2 C -0.343400 3 H 0.149549 4 C -0.257719 5 H 0.143351 6 H 0.170447 7 H 0.150286 8 C -0.245427 9 H 0.182968 10 H 0.190839 11 C -0.343746 12 H 0.140371 13 H 0.157192 14 H 0.137243 15 O -0.579586 16 C -0.349510 17 Si 0.877533 18 C -0.561883 19 C -0.538444 20 C -0.548619 21 H 0.159809 22 H 0.135417 23 H 0.126453 24 H 0.151324 25 H 0.146022 26 H 0.135818 27 H 0.153383 28 H 0.128933 29 H 0.144702 30 C 0.221365 31 C 0.128077 32 H 0.165221 33 H 0.143356 34 H 0.181362 35 H 0.175349 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.121464 3 H 0.000000 4 C 0.063014 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.128380 9 H 0.000000 10 H 0.000000 11 C 0.091061

12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.579586 16 C 0.140430 17 Si 0.877533 18 C -0.140204 19 C -0.105281 20 C -0.121601 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 C 0.396714 31 C 0.128077 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): <R**2>= 3370.5745 Charge= 1.0000 electrons Dipole moment (Debye): X= 3.7268 Y= -1.0563 Z= 0.9445 Tot= 3.9871 Quadrupole moment (Debye-Ang): XX= -46.8958 YY= -69.6434 ZZ= -77.2987 XY= -0.7940 XZ= -0.0614 YZ= -0.7162 Octapole moment (Debye-Ang**2): XXX= 27.7269 YYY= 0.1206 ZZZ= -3.0017 XYY= 15.1078 XXY= -0.8616 XXZ= -2.7547 XZZ= 1.8864 YZZ= -0.3997 YYZ= -0.5454 XYZ= -0.4028 Hexadecapole moment (Debye-Ang**3): XXXX= -2656.2318 YYYY= -910.4856 ZZZZ= -420.2889 XXXY= -46.3944 XXXZ= -9.6672 YYYX= 13.0452 YYYZ= -5.8089 ZZZX= 3.2827 ZZZY= 0.4531 XXYY= -613.1577 XXZZ= -561.7390 YYZZ= -225.3101 XXYZ= 0.3888 YYXZ= -1.0925 ZZXY= -0.6353 N-N= 8.772771707070D+02 E-N=-3.516082669320D+03 KE= 7.536344515727D+02 Exact polarizability: 159.191 2.400 129.125 -0.039 -1.405 109.975 Approx polarizability: 197.896 2.684 174.953 -1.153 -4.331 166.921 Full mass-weighted force constant matrix: Low frequencies --- -526.7754 -16.4742 -3.8287 -0.0015 0.0007 0.0016 Low frequencies --- 10.3552 22.6245 39.6984 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- -526.7746 22.5089 39.6215 Red. masses -- 1.7811 3.0080 3.1073 Frc consts -- 0.2912 0.0009 0.0029 IR Inten -- 688.8613 0.0094 0.5013

Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.04 0.04 0.07 -0.02 0.08 0.03 0.28 2 6 0.00 0.00 -0.01 0.04 0.08 -0.01 0.09 0.00 0.18 3 1 0.02 -0.01 -0.01 0.05 0.12 0.06 0.12 -0.02 0.16 4 6 -0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.03 0.04 0.09 5 1 -0.01 0.00 0.00 0.08 0.10 -0.08 0.16 -0.05 0.15 6 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.09 0.08 0.12 7 1 -0.05 0.02 -0.01 -0.02 -0.07 -0.08 -0.05 0.06 0.12 8 6 0.02 -0.03 0.01 -0.02 0.00 0.06 -0.03 -0.03 -0.10 9 1 -0.03 -0.10 -0.01 -0.04 -0.03 0.04 -0.06 -0.04 -0.20 10 1 -0.05 -0.02 -0.01 0.04 0.05 0.06 0.06 -0.10 -0.10 11 6 0.01 0.00 -0.02 -0.06 -0.01 0.16 -0.09 0.03 -0.06 12 1 0.00 -0.01 -0.02 -0.11 -0.06 0.16 -0.18 0.10 -0.06 13 1 -0.02 0.00 -0.01 -0.06 0.01 0.21 -0.08 0.01 -0.13 14 1 0.01 0.02 -0.02 -0.04 0.03 0.18 -0.05 0.04 0.04 15 8 -0.02 0.01 -0.04 0.00 -0.04 -0.07 -0.01 -0.08 -0.13 16 6 0.01 -0.02 -0.06 0.01 -0.05 -0.14 0.01 -0.03 -0.02 17 14 0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 18 6 0.00 0.00 0.00 0.11 0.17 0.03 0.15 -0.07 0.01 19 6 -0.01 0.00 0.00 0.01 -0.04 -0.12 0.03 0.07 0.13 20 6 -0.01 0.00 0.00 -0.08 -0.05 0.18 -0.12 0.09 -0.02 21 1 0.00 0.00 0.00 0.13 0.19 0.08 0.18 -0.02 0.10 22 1 0.00 0.00 0.00 0.15 0.22 -0.07 0.24 -0.13 0.02 23 1 0.00 0.00 0.00 0.14 0.21 0.08 0.13 -0.11 -0.06 24 1 -0.01 0.00 0.00 0.02 0.00 -0.08 0.04 0.10 0.20 25 1 0.00 0.00 0.00 -0.05 -0.14 -0.14 -0.02 0.13 0.12 26 1 -0.01 0.00 0.00 0.06 0.00 -0.23 0.09 0.02 0.16 27 1 -0.01 0.00 0.00 -0.07 0.01 0.18 -0.11 0.09 0.12 28 1 0.00 0.00 0.00 -0.12 -0.02 0.29 -0.06 0.06 -0.13 29 1 0.00 0.00 0.00 -0.09 -0.19 0.17 -0.24 0.18 -0.05 30 6 -0.02 0.03 0.22 -0.01 -0.05 -0.07 -0.01 -0.03 -0.07 31 6 0.07 0.01 -0.08 -0.02 -0.03 -0.01 -0.03 -0.01 -0.03 32 1 0.01 -0.05 -0.08 -0.01 -0.08 -0.18 -0.01 -0.03 -0.06 33 1 -0.01 -0.05 -0.03 0.00 -0.06 -0.13 0.00 0.00 0.03 34 1 0.04 0.04 -0.07 0.04 -0.01 -0.15 0.07 -0.07 -0.02 35 1 -0.83 -0.41 0.19 -0.04 -0.09 -0.05 -0.06 0.03 -0.07 4 5 6 ?A ?A ?A Frequencies -- 66.7574 83.4673 95.4295 Red. masses -- 2.9381 2.6655 2.0211 Frc consts -- 0.0077 0.0109 0.0108 IR Inten -- 0.7526 0.2377 5.7081 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.18 -0.16 0.18 0.14 0.14 0.05 0.14 0.03 2 6 0.07 0.17 -0.10 0.21 0.15 0.07 -0.01 0.05 0.05 3 1 0.04 0.25 0.00 0.28 0.25 0.24 -0.11 0.05 0.00 4 6 0.04 -0.01 -0.06 -0.02 -0.06 0.01 0.00 0.03 0.05 5 1 0.11 0.21 -0.18 0.34 0.22 -0.13 0.02 -0.03 0.10 6 1 0.00 -0.02 0.00 -0.13 -0.10 0.19 -0.01 0.05 0.04 7 1 0.10 -0.08 -0.15 -0.06 -0.14 -0.14 0.02 0.03 0.06 8 6 -0.05 -0.06 -0.02 0.06 -0.06 -0.06 -0.08 0.03 0.13 9 1 -0.08 -0.09 -0.04 0.07 -0.01 -0.08 -0.01 0.05 0.43 10 1 -0.03 -0.07 -0.02 0.06 -0.08 -0.06 -0.42 0.12 0.12

11 6 -0.10 0.00 0.00 0.09 -0.09 -0.07 0.08 -0.03 -0.16 12 1 -0.13 0.02 -0.01 0.06 -0.04 -0.08 0.37 -0.06 -0.16 13 1 -0.13 -0.01 -0.02 0.15 -0.11 -0.13 0.02 -0.02 -0.11 14 1 -0.07 0.04 0.03 0.07 -0.16 -0.02 -0.03 -0.07 -0.42 15 8 0.00 -0.11 0.05 -0.02 0.07 0.05 0.00 -0.03 0.02 16 6 0.02 -0.07 0.14 -0.09 0.02 -0.05 0.04 -0.05 -0.10 17 14 0.00 0.01 0.00 -0.03 0.01 0.02 -0.01 0.00 0.00 18 6 -0.10 0.04 -0.02 -0.07 0.00 0.02 -0.01 0.01 0.00 19 6 0.16 0.05 -0.02 -0.09 -0.01 0.01 0.06 0.01 -0.02 20 6 -0.06 0.07 -0.04 0.02 -0.02 0.01 -0.03 0.01 0.00 21 1 -0.09 0.26 -0.07 -0.09 -0.13 -0.01 -0.01 0.04 0.00 22 1 0.04 -0.08 0.02 -0.18 0.07 0.02 0.01 -0.01 0.00 23 1 -0.32 -0.04 -0.01 0.03 0.05 0.04 -0.04 0.00 -0.01 24 1 0.17 0.13 -0.11 -0.09 -0.05 0.03 0.06 0.05 -0.04 25 1 0.26 0.04 0.00 -0.11 -0.01 0.01 0.08 -0.01 -0.01 26 1 0.18 0.01 0.03 -0.11 0.01 0.00 0.08 0.00 -0.01 27 1 -0.05 0.09 -0.01 0.02 0.00 -0.06 -0.03 0.04 0.00 28 1 -0.07 0.05 -0.07 -0.01 -0.01 0.06 -0.05 0.01 0.01 29 1 -0.07 0.10 -0.04 0.09 -0.05 0.03 -0.03 0.00 0.00 30 6 0.01 -0.08 0.07 -0.03 0.01 -0.01 0.00 -0.04 -0.02 31 6 0.00 -0.05 0.00 0.00 -0.04 -0.04 -0.03 0.01 0.07 32 1 0.00 -0.04 0.13 -0.07 0.03 -0.01 0.04 -0.10 -0.12 33 1 0.00 -0.05 0.21 -0.09 -0.03 -0.11 0.06 -0.05 -0.12 34 1 0.05 -0.14 0.16 -0.15 0.06 -0.06 0.06 0.01 -0.12 35 1 0.02 -0.04 0.05 0.01 -0.03 -0.01 0.02 -0.08 0.01 7 8 9 ?A ?A ?A Frequencies -- 115.6288 117.0024 139.4573 Red. masses -- 1.1612 2.2138 1.0424 Frc consts -- 0.0091 0.0179 0.0119 IR Inten -- 0.1021 0.5709 0.0426 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.06 -0.06 0.06 -0.12 -0.01 0.00 0.00 2 6 0.02 -0.04 0.03 -0.05 0.11 -0.05 -0.01 0.00 0.00 3 1 0.03 -0.06 0.00 -0.03 0.17 0.05 0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 0.00 0.00 5 1 0.03 -0.06 0.04 -0.07 0.19 -0.11 -0.01 0.01 0.00 6 1 0.00 0.01 -0.01 -0.03 -0.07 0.06 -0.01 0.00 0.01 7 1 -0.01 0.02 0.02 -0.03 -0.08 -0.07 -0.01 0.00 0.00 8 6 0.02 0.01 -0.02 0.02 0.01 0.06 0.00 0.00 0.00 9 1 0.01 0.01 -0.04 0.06 0.05 0.14 0.00 0.00 0.00 10 1 0.04 0.00 -0.02 -0.07 0.05 0.06 -0.01 0.00 0.00 11 6 0.01 0.01 0.01 0.10 -0.07 0.01 0.00 0.00 -0.01 12 1 -0.02 0.01 0.01 0.17 -0.11 0.01 0.00 0.01 -0.01 13 1 0.01 0.01 0.00 0.13 -0.06 0.05 0.00 0.00 -0.01 14 1 0.01 0.01 0.02 0.05 -0.11 -0.07 0.00 0.00 0.00 15 8 0.00 0.02 0.02 0.01 0.01 -0.09 0.00 0.00 -0.01 16 6 0.01 0.01 -0.06 -0.06 0.03 0.13 -0.01 0.01 0.00 17 14 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 18 6 -0.05 0.02 0.01 0.14 -0.02 -0.02 0.01 -0.01 0.00 19 6 -0.02 -0.02 0.00 -0.09 -0.03 -0.01 0.00 0.01 0.03 20 6 0.01 -0.02 0.02 -0.02 -0.01 -0.02 0.03 -0.01 -0.01 21 1 0.00 0.54 0.01 0.19 0.24 0.09 0.04 0.23 0.02 22 1 0.34 -0.26 0.06 0.39 -0.16 -0.04 0.21 -0.14 0.02 23 1 -0.52 -0.16 -0.04 -0.05 -0.11 -0.08 -0.20 -0.10 -0.04

24 1 -0.04 -0.10 -0.17 -0.10 -0.11 0.00 0.03 0.10 0.26 25 1 0.15 0.04 0.04 -0.10 0.01 -0.01 -0.22 -0.05 -0.03 26 1 -0.16 0.00 0.10 -0.14 -0.01 0.01 0.18 -0.02 -0.10 27 1 0.00 -0.10 0.13 -0.02 -0.10 0.16 0.04 0.22 -0.42 28 1 0.12 -0.02 -0.06 0.13 -0.03 -0.15 -0.32 0.02 0.27 29 1 -0.10 0.06 -0.01 -0.18 0.10 -0.07 0.40 -0.28 0.09 30 6 0.01 0.01 -0.02 -0.03 0.03 0.03 0.00 0.00 0.00 31 6 0.01 0.01 -0.02 -0.02 0.00 0.04 0.00 0.00 0.00 32 1 0.05 -0.02 0.00 -0.12 0.11 0.06 -0.03 0.02 -0.03 33 1 0.05 -0.01 -0.15 -0.13 0.06 0.28 -0.03 0.01 0.04 34 1 -0.06 0.05 -0.07 0.04 -0.07 0.16 0.02 -0.01 0.01 35 1 0.02 -0.01 -0.01 -0.09 0.07 0.02 -0.01 0.01 0.00 10 11 12 ?A ?A ?A Frequencies -- 151.4140 163.5257 184.2641 Red. masses -- 1.0670 2.5376 1.7712 Frc consts -- 0.0144 0.0400 0.0354 IR Inten -- 0.2374 1.6490 1.9725 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 -0.01 0.04 0.06 -0.01 -0.21 -0.19 -0.07 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.08 0.05 0.00 3 1 0.00 0.02 0.01 -0.06 0.01 -0.02 0.11 0.09 0.16 4 6 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.05 -0.03 0.04 5 1 -0.02 0.03 -0.01 0.03 -0.05 0.02 -0.19 0.28 -0.14 6 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.04 -0.07 0.08 7 1 -0.02 -0.01 -0.01 0.02 -0.04 0.00 -0.08 -0.05 -0.01 8 6 -0.01 0.00 0.00 -0.09 -0.05 0.02 -0.01 -0.01 -0.01 9 1 -0.01 0.00 -0.01 -0.11 -0.10 0.07 -0.01 0.00 -0.08 10 1 -0.01 -0.01 0.00 -0.15 -0.05 0.02 0.03 -0.09 -0.01 11 6 -0.02 0.00 -0.01 -0.12 0.02 -0.04 -0.03 0.03 -0.04 12 1 -0.02 0.02 -0.01 -0.09 0.04 -0.04 -0.16 0.26 -0.06 13 1 -0.01 -0.01 -0.03 -0.19 0.00 -0.06 0.07 -0.05 -0.27 14 1 -0.01 -0.01 0.00 -0.11 0.06 -0.06 -0.01 -0.08 0.16 15 8 0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 0.05 0.02 16 6 -0.02 0.00 0.00 -0.05 -0.05 -0.01 -0.07 0.02 -0.05 17 14 0.00 0.00 0.00 0.03 0.03 0.01 0.01 0.00 0.01 18 6 0.05 -0.01 0.01 0.08 0.13 0.02 0.04 -0.08 0.01 19 6 0.02 0.01 0.01 -0.08 0.02 0.04 0.13 0.00 -0.06 20 6 0.02 -0.01 0.01 0.21 0.01 -0.10 0.05 -0.04 0.03 21 1 0.05 -0.07 0.04 0.10 0.18 0.08 0.06 -0.08 0.06 22 1 0.02 0.02 -0.01 0.14 0.17 -0.08 0.08 -0.14 0.06 23 1 0.11 0.01 0.00 0.09 0.17 0.09 0.04 -0.13 -0.07 24 1 -0.04 -0.19 -0.46 -0.08 -0.06 0.12 0.16 0.17 -0.05 25 1 0.48 0.18 0.13 -0.16 0.06 0.03 0.13 -0.12 -0.07 26 1 -0.35 0.02 0.32 -0.10 0.04 0.03 0.27 -0.03 -0.13 27 1 0.02 0.12 -0.22 0.20 -0.21 -0.12 0.05 -0.13 0.11 28 1 -0.17 0.01 0.17 0.39 0.00 -0.22 0.15 -0.02 0.00 29 1 0.22 -0.16 0.06 0.25 0.19 -0.09 -0.02 0.00 0.01 30 6 -0.01 0.00 0.00 -0.02 -0.06 0.01 -0.02 0.02 0.01 31 6 -0.01 0.00 0.00 -0.02 -0.06 0.02 -0.02 0.01 0.05 32 1 -0.04 0.01 -0.03 0.03 -0.06 0.12 0.00 0.01 0.06 33 1 -0.04 0.00 0.04 0.02 -0.08 -0.16 -0.02 -0.04 -0.22 34 1 0.02 -0.01 0.00 -0.21 -0.01 -0.01 -0.23 0.11 -0.06 35 1 -0.01 0.00 0.00 0.00 -0.08 0.02 -0.01 0.00 0.02 13 14 15

?A ?A ?A Frequencies -- 191.6333 198.7665 213.4521 Red. masses -- 1.3503 2.3170 1.3533 Frc consts -- 0.0292 0.0539 0.0363 IR Inten -- 1.1564 0.7470 0.8965 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.19 -0.06 0.01 -0.05 -0.02 0.14 0.16 0.06 2 6 -0.05 0.02 0.00 0.02 -0.02 -0.01 0.04 -0.03 0.01 3 1 0.13 0.04 0.12 0.05 -0.02 0.01 -0.12 -0.04 -0.09 4 6 -0.01 -0.02 0.03 0.03 -0.02 0.00 -0.02 -0.02 -0.03 5 1 -0.15 0.22 -0.12 0.01 0.00 -0.02 0.14 -0.21 0.08 6 1 0.01 -0.05 0.04 0.04 -0.03 -0.01 -0.04 -0.01 -0.01 7 1 -0.02 -0.03 0.00 0.04 -0.03 0.00 -0.03 -0.02 -0.04 8 6 0.02 -0.01 -0.01 0.00 -0.02 0.01 -0.03 0.00 -0.01 9 1 0.02 0.02 -0.07 -0.01 -0.02 -0.02 -0.03 -0.02 0.02 10 1 0.06 -0.08 0.00 0.02 -0.07 0.01 -0.05 0.03 -0.01 11 6 0.02 0.01 -0.03 -0.02 0.04 -0.03 -0.04 -0.01 0.00 12 1 -0.10 0.21 -0.04 -0.10 0.20 -0.04 0.02 -0.11 0.01 13 1 0.12 -0.06 -0.22 0.01 -0.02 -0.18 -0.10 0.03 0.11 14 1 0.03 -0.10 0.15 0.00 -0.01 0.10 -0.04 0.06 -0.09 15 8 0.00 -0.03 -0.01 0.00 0.02 0.12 -0.01 0.05 0.01 16 6 0.08 -0.02 -0.05 0.03 -0.01 -0.03 -0.04 0.02 -0.01 17 14 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 0.02 0.02 18 6 -0.05 0.07 0.00 0.09 -0.04 0.06 0.01 -0.05 0.02 19 6 -0.03 0.01 0.06 -0.09 -0.09 -0.14 0.05 0.01 -0.04 20 6 0.03 -0.01 -0.01 -0.08 0.14 -0.09 0.07 -0.02 0.03 21 1 -0.07 0.09 -0.06 0.12 -0.01 0.18 0.01 -0.04 0.05 22 1 -0.08 0.10 -0.03 0.19 -0.08 0.04 0.04 -0.11 0.07 23 1 -0.08 0.09 0.08 0.11 -0.07 -0.03 -0.01 -0.09 -0.05 24 1 -0.04 -0.03 0.08 -0.10 -0.18 -0.19 0.06 0.09 -0.06 25 1 -0.05 0.08 0.06 -0.09 -0.28 -0.16 0.07 -0.08 -0.04 26 1 -0.06 -0.01 0.10 -0.17 0.06 -0.30 0.11 0.01 -0.09 27 1 0.02 -0.06 0.02 -0.07 0.30 -0.17 0.06 -0.13 0.07 28 1 0.07 -0.01 -0.04 -0.25 0.05 -0.20 0.18 -0.01 0.00 29 1 0.01 0.03 -0.01 0.00 0.23 -0.07 0.03 0.03 0.02 30 6 0.01 -0.01 -0.01 0.02 -0.01 0.04 -0.03 0.02 -0.01 31 6 0.00 0.01 0.04 0.02 -0.01 0.04 -0.02 -0.01 -0.03 32 1 -0.11 -0.05 -0.39 -0.03 -0.04 -0.16 -0.27 0.07 -0.39 33 1 -0.08 0.04 0.29 -0.02 -0.01 0.06 -0.25 0.07 0.40 34 1 0.48 -0.07 -0.07 0.17 0.02 -0.05 0.40 -0.07 -0.02 35 1 0.02 0.01 0.00 0.09 -0.03 0.05 0.00 0.01 -0.01 16 17 18 ?A ?A ?A Frequencies -- 217.5125 232.0230 252.1005 Red. masses -- 1.1307 2.5910 2.4587 Frc consts -- 0.0315 0.0822 0.0921 IR Inten -- 0.0233 0.1227 2.7560 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.44 0.07 0.04 -0.05 -0.05 -0.11 0.01 -0.06 2 6 0.05 -0.05 0.02 0.04 -0.04 -0.02 -0.09 0.07 0.02 3 1 0.48 -0.06 0.23 0.04 -0.02 0.00 -0.08 0.08 0.05 4 6 0.00 0.00 -0.03 0.06 -0.07 0.00 -0.02 0.05 0.06 5 1 -0.08 0.30 -0.21 0.03 -0.01 -0.04 -0.15 0.14 0.02

6 1 0.00 -0.02 -0.01 0.07 -0.08 0.01 -0.02 0.09 0.02 7 1 -0.04 0.01 -0.02 0.06 -0.08 -0.02 0.03 0.07 0.09 8 6 -0.03 0.02 0.01 -0.04 -0.04 0.08 0.02 -0.04 -0.09 9 1 -0.03 -0.01 0.09 -0.05 -0.09 0.15 0.02 0.00 -0.20 10 1 -0.10 0.09 0.01 -0.14 -0.03 0.08 0.13 -0.10 -0.09 11 6 -0.02 0.02 -0.01 -0.07 0.08 -0.04 0.01 -0.10 0.02 12 1 0.16 -0.22 0.01 -0.09 0.27 -0.06 0.09 -0.36 0.03 13 1 -0.19 0.10 0.24 -0.11 0.01 -0.22 -0.06 0.00 0.27 14 1 -0.05 0.18 -0.27 -0.05 0.06 0.04 0.00 0.02 -0.15 15 8 0.00 0.00 0.00 0.07 0.03 -0.01 -0.01 -0.07 -0.04 16 6 -0.01 0.01 0.02 -0.03 -0.02 0.02 0.10 -0.06 0.00 17 14 0.00 0.00 0.01 0.07 0.08 -0.06 0.01 0.10 0.04 18 6 0.00 0.00 0.01 -0.04 -0.09 -0.09 -0.03 -0.08 0.03 19 6 0.00 -0.01 -0.01 -0.11 0.06 -0.01 -0.07 0.04 -0.08 20 6 0.00 0.01 -0.01 -0.02 0.01 0.14 0.09 0.06 0.05 21 1 0.00 0.00 0.01 -0.07 -0.13 -0.20 -0.05 -0.14 -0.01 22 1 0.00 0.00 0.00 -0.10 -0.20 0.11 -0.06 -0.19 0.21 23 1 0.00 0.00 0.01 -0.11 -0.18 -0.22 -0.06 -0.17 -0.15 24 1 0.00 0.00 -0.01 -0.14 -0.14 0.07 -0.08 -0.06 -0.11 25 1 0.01 -0.02 -0.01 -0.20 0.15 -0.02 -0.08 -0.09 -0.09 26 1 0.00 0.00 -0.02 -0.23 0.12 0.00 -0.15 0.15 -0.20 27 1 0.00 0.01 -0.01 -0.01 0.05 0.27 0.08 -0.04 -0.01 28 1 0.00 0.00 -0.02 -0.01 0.07 0.28 0.16 0.10 0.10 29 1 0.01 0.02 0.00 -0.16 -0.20 0.10 0.15 0.05 0.07 30 6 0.01 0.00 -0.01 0.03 -0.03 0.01 0.00 -0.04 -0.02 31 6 0.01 0.01 -0.03 0.04 -0.05 0.05 -0.03 0.00 0.00 32 1 -0.02 0.03 0.00 -0.05 0.03 0.01 0.16 -0.14 0.06 33 1 -0.03 0.01 0.06 -0.06 -0.03 0.04 0.19 0.01 -0.08 34 1 0.02 -0.02 0.03 -0.03 -0.03 0.02 0.06 -0.05 0.00 35 1 0.01 0.00 -0.01 0.04 -0.04 0.02 -0.01 0.02 -0.03 19 20 21 ?A ?A ?A Frequencies -- 273.3385 279.3923 340.2645 Red. masses -- 2.2834 2.3519 2.9639 Frc consts -- 0.1005 0.1082 0.2022 IR Inten -- 4.6767 13.7458 4.7426 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.12 -0.10 -0.01 0.04 -0.09 0.09 0.10 -0.06 2 6 -0.08 0.06 0.01 -0.04 0.04 0.00 0.01 -0.01 -0.02 3 1 -0.21 0.10 0.00 -0.10 0.06 0.01 -0.11 0.06 0.01 4 6 0.00 -0.03 0.08 0.03 -0.02 0.05 -0.02 -0.15 0.02 5 1 -0.09 0.03 0.06 -0.07 0.05 0.02 0.08 -0.07 -0.03 6 1 0.01 -0.04 0.08 0.04 -0.01 0.03 0.00 -0.25 0.11 7 1 0.00 -0.05 0.04 0.07 -0.03 0.06 -0.08 -0.21 -0.10 8 6 0.04 -0.05 -0.05 0.05 -0.07 -0.07 0.15 0.00 0.07 9 1 0.01 -0.06 -0.13 0.02 -0.06 -0.23 0.12 -0.02 -0.02 10 1 0.10 -0.12 -0.04 0.18 -0.20 -0.06 0.19 -0.05 0.07 11 6 -0.03 0.04 -0.03 -0.03 0.00 -0.02 0.08 0.22 -0.03 12 1 0.11 -0.20 -0.01 0.11 -0.27 -0.01 0.22 0.21 -0.03 13 1 -0.28 0.12 0.21 -0.26 0.09 0.25 -0.24 0.21 -0.01 14 1 -0.01 0.29 -0.26 0.00 0.25 -0.26 0.12 0.45 -0.18 15 8 0.07 0.05 -0.06 0.00 0.05 0.17 -0.06 -0.10 -0.10 16 6 -0.10 0.03 -0.05 0.04 0.00 -0.05 0.01 -0.01 0.01 17 14 0.10 -0.05 0.04 -0.05 0.00 -0.08 -0.10 0.02 0.03 18 6 -0.06 0.03 0.02 0.07 0.01 -0.08 -0.01 -0.01 0.05

19 6 0.02 -0.10 0.03 -0.01 0.06 0.03 -0.01 0.04 -0.02 20 6 -0.03 0.05 -0.01 -0.05 -0.07 0.00 0.02 -0.02 -0.01 21 1 -0.11 0.05 -0.20 0.12 0.03 0.13 0.00 -0.03 0.12 22 1 -0.18 0.08 0.04 0.19 0.01 -0.18 0.01 -0.03 0.05 23 1 -0.16 0.07 0.18 0.15 0.02 -0.12 0.03 -0.03 -0.01 24 1 0.01 -0.17 0.03 0.00 0.10 0.08 0.00 0.13 -0.08 25 1 0.00 -0.12 0.02 -0.03 0.20 0.03 0.05 -0.03 -0.02 26 1 -0.03 -0.05 -0.01 0.04 -0.03 0.14 0.03 0.03 -0.05 27 1 -0.02 0.23 0.04 -0.05 -0.08 0.07 0.00 -0.18 -0.12 28 1 -0.18 -0.03 -0.12 -0.02 -0.03 0.09 0.13 0.01 0.00 29 1 -0.08 0.12 -0.02 -0.13 -0.18 -0.02 0.13 0.03 0.02 30 6 0.02 0.01 -0.03 0.01 0.01 0.06 -0.01 0.01 -0.02 31 6 0.03 -0.02 0.04 0.01 -0.03 0.07 0.04 -0.02 0.04 32 1 -0.15 0.11 -0.10 0.01 -0.08 -0.13 0.04 0.01 0.07 33 1 -0.18 -0.05 -0.01 0.04 0.00 -0.05 0.03 -0.02 -0.03 34 1 -0.08 0.05 -0.06 0.13 0.09 -0.09 -0.06 -0.02 0.02 35 1 0.01 0.02 -0.02 0.12 0.00 0.07 -0.09 0.00 -0.01 22 23 24 ?A ?A ?A Frequencies -- 392.6704 418.3134 485.2262 Red. masses -- 2.4887 3.9005 2.7101 Frc consts -- 0.2261 0.4021 0.3759 IR Inten -- 1.7069 11.6716 5.6338 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.14 -0.08 -0.05 0.08 0.13 -0.06 0.01 -0.10 2 6 0.02 0.01 -0.02 -0.06 0.02 0.05 -0.08 0.05 0.06 3 1 0.10 -0.06 -0.08 -0.06 0.00 0.02 -0.15 0.09 0.09 4 6 0.19 0.17 0.03 -0.15 0.03 -0.04 0.00 -0.01 0.09 5 1 -0.15 0.10 0.07 0.01 -0.04 0.04 -0.16 0.11 0.07 6 1 0.19 0.37 -0.19 -0.17 -0.05 0.07 -0.05 0.08 0.06 7 1 0.36 0.24 0.22 -0.30 0.02 -0.12 0.00 0.02 0.12 8 6 0.05 -0.03 0.02 0.05 0.15 -0.06 0.05 -0.03 -0.01 9 1 0.04 -0.02 -0.04 0.07 0.19 -0.06 0.05 -0.17 0.36 10 1 0.10 -0.07 0.03 0.11 0.23 -0.07 -0.26 0.33 -0.03 11 6 0.05 0.00 0.01 0.11 0.12 0.02 0.00 0.04 0.02 12 1 0.04 0.06 0.01 0.09 0.07 0.02 -0.10 0.11 0.01 13 1 0.03 -0.02 -0.04 0.13 0.14 0.06 -0.06 0.01 -0.05 14 1 0.06 0.02 0.04 0.10 0.11 0.01 0.07 0.11 0.12 15 8 -0.01 -0.05 -0.02 -0.02 -0.15 0.18 0.02 0.15 0.04 16 6 -0.19 -0.04 -0.04 -0.13 -0.15 -0.01 0.03 -0.10 0.05 17 14 -0.06 0.01 0.01 0.09 0.01 -0.03 -0.03 0.00 0.00 18 6 -0.01 -0.01 0.03 0.02 0.00 -0.07 -0.01 0.00 0.03 19 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 20 6 0.00 -0.02 -0.01 0.03 0.03 0.03 -0.02 -0.02 -0.02 21 1 0.01 -0.02 0.09 0.03 -0.01 -0.05 0.01 0.01 0.09 22 1 0.02 -0.02 0.01 0.03 -0.02 -0.04 0.03 0.01 -0.02 23 1 0.03 -0.01 -0.01 0.04 -0.01 -0.09 0.02 0.01 0.02 24 1 -0.01 0.07 -0.03 -0.02 -0.16 0.09 0.00 0.09 -0.03 25 1 0.01 0.01 -0.01 -0.10 0.08 -0.01 0.03 0.00 0.00 26 1 0.01 0.02 -0.01 -0.09 0.04 0.01 0.04 -0.02 0.00 27 1 -0.01 -0.11 -0.05 0.04 0.06 0.09 -0.02 0.00 -0.01 28 1 0.07 0.00 0.00 0.02 0.04 0.05 -0.04 -0.03 -0.02 29 1 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.02 -0.02 -0.02 30 6 0.01 -0.06 -0.02 0.04 -0.12 0.03 0.02 -0.05 -0.13 31 6 0.04 -0.03 0.03 -0.04 0.08 -0.12 0.09 -0.10 -0.21

32 1 -0.29 0.13 -0.13 -0.22 0.06 -0.08 0.07 -0.02 0.15 33 1 -0.31 -0.15 0.06 -0.28 -0.32 0.06 0.07 0.07 0.18 34 1 -0.14 -0.04 -0.04 -0.13 -0.11 -0.02 0.03 -0.38 0.14 35 1 -0.01 -0.08 -0.01 0.10 -0.13 0.00 -0.08 -0.20 -0.16 25 26 27 ?A ?A ?A Frequencies -- 509.6337 598.5840 644.9175 Red. masses -- 2.5452 3.4490 2.8122 Frc consts -- 0.3895 0.7281 0.6891 IR Inten -- 4.0576 2.1700 8.7191 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 0.14 0.01 0.01 0.05 -0.04 0.02 0.09 2 6 0.03 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.02 0.02 3 1 0.14 -0.06 -0.04 0.02 -0.04 -0.04 0.03 0.02 0.06 4 6 -0.06 0.08 -0.09 -0.02 0.00 -0.02 -0.06 0.03 -0.04 5 1 0.09 -0.04 -0.06 0.04 -0.05 0.00 0.03 0.02 -0.04 6 1 -0.09 0.22 -0.20 0.03 -0.16 0.09 -0.14 0.26 -0.20 7 1 0.13 0.11 0.04 -0.14 -0.05 -0.14 0.12 0.11 0.14 8 6 0.05 -0.05 0.08 -0.05 0.08 -0.02 0.07 -0.12 0.05 9 1 0.06 0.09 -0.25 -0.07 0.12 -0.24 0.11 -0.11 0.23 10 1 0.31 -0.27 0.09 0.13 -0.14 -0.01 -0.08 0.08 0.04 11 6 0.06 0.05 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 12 1 0.17 0.15 -0.01 0.04 -0.09 0.00 -0.01 0.15 0.00 13 1 -0.10 0.01 -0.08 0.12 0.03 0.06 -0.21 -0.06 -0.11 14 1 0.07 0.15 -0.08 -0.07 -0.12 -0.05 0.11 0.19 0.04 15 8 -0.02 0.14 -0.01 0.13 0.08 -0.04 -0.06 -0.09 0.04 16 6 0.02 -0.13 0.03 -0.01 -0.13 0.01 0.01 0.15 -0.01 17 14 0.04 -0.01 0.00 0.03 0.00 -0.01 0.10 0.00 -0.02 18 6 0.01 0.00 -0.03 -0.03 -0.01 0.23 0.00 -0.01 0.13 19 6 0.02 -0.04 0.02 -0.05 0.17 -0.07 0.00 0.10 -0.05 20 6 0.02 0.02 0.01 -0.09 -0.16 -0.11 -0.03 -0.09 -0.07 21 1 0.00 0.02 -0.09 -0.04 -0.01 0.18 -0.02 -0.01 0.01 22 1 -0.02 0.02 -0.02 -0.05 -0.01 0.25 -0.07 -0.01 0.21 23 1 -0.03 0.01 0.02 -0.05 -0.01 0.26 -0.06 -0.01 0.17 24 1 0.02 -0.02 0.01 -0.05 0.16 -0.07 -0.02 -0.07 0.04 25 1 0.03 -0.04 0.02 -0.06 0.19 -0.08 -0.12 0.19 -0.08 26 1 0.03 -0.05 0.02 -0.06 0.18 -0.08 -0.11 0.17 -0.05 27 1 0.03 0.11 0.05 -0.09 -0.13 -0.08 -0.02 -0.02 0.01 28 1 -0.05 0.00 -0.01 -0.12 -0.17 -0.11 -0.09 -0.10 -0.06 29 1 -0.03 0.02 0.00 -0.13 -0.19 -0.13 -0.12 -0.15 -0.09 30 6 -0.14 -0.05 -0.04 0.06 -0.05 0.01 -0.05 0.03 0.02 31 6 -0.15 -0.03 0.07 0.00 0.08 0.08 -0.06 -0.10 -0.08 32 1 0.11 -0.30 0.10 -0.01 -0.03 0.04 0.01 0.02 -0.08 33 1 0.18 0.13 0.06 -0.04 -0.17 0.03 0.05 0.16 -0.07 34 1 0.08 -0.28 0.07 -0.06 -0.16 0.03 0.07 0.26 -0.05 35 1 -0.14 -0.11 0.00 -0.04 -0.12 0.05 0.17 0.18 -0.03 28 29 30 ?A ?A ?A Frequencies -- 695.3790 699.6247 702.9450 Red. masses -- 1.8006 1.7770 1.4200 Frc consts -- 0.5130 0.5125 0.4134 IR Inten -- 15.3707 34.7389 1.1107 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z

1 1 0.02 0.00 -0.02 -0.04 0.01 0.06 0.00 0.00 0.01 2 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 3 1 0.00 0.02 0.02 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 -0.03 0.04 -0.03 0.00 0.00 0.00 5 1 0.02 0.01 -0.03 -0.03 -0.02 0.06 0.01 0.00 -0.01 6 1 0.02 0.03 -0.05 -0.05 -0.04 0.08 0.00 0.01 -0.01 7 1 0.07 0.00 0.07 -0.14 0.00 -0.13 0.01 0.00 0.01 8 6 0.01 0.02 -0.06 -0.02 -0.05 0.11 0.00 0.00 -0.01 9 1 0.07 0.04 0.15 -0.11 -0.09 -0.25 0.01 0.01 0.02 10 1 -0.16 0.14 -0.06 0.28 -0.24 0.11 -0.02 0.02 -0.01 11 6 0.02 0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 12 1 -0.10 -0.03 0.01 0.17 0.07 -0.01 -0.01 0.00 0.00 13 1 0.03 0.04 0.06 -0.07 -0.08 -0.11 0.00 0.00 0.01 14 1 0.06 0.06 0.09 -0.11 -0.10 -0.15 0.01 0.01 0.01 15 8 0.02 0.02 -0.01 -0.01 -0.02 0.04 0.01 0.01 -0.01 16 6 -0.01 -0.04 0.01 0.03 0.06 -0.01 0.00 -0.01 0.00 17 14 0.01 0.02 0.08 0.01 0.03 0.03 0.00 0.05 0.01 18 6 0.09 -0.01 -0.12 0.02 0.00 -0.06 0.00 0.09 0.00 19 6 -0.02 0.05 0.04 0.03 -0.01 0.05 0.05 -0.09 -0.01 20 6 -0.09 -0.08 -0.04 -0.07 -0.03 -0.04 -0.06 -0.07 0.01 21 1 0.00 0.05 -0.56 0.01 0.01 -0.14 -0.02 -0.18 0.02 22 1 -0.14 0.06 -0.01 -0.02 0.02 -0.05 -0.04 -0.17 0.42 23 1 -0.15 0.01 0.08 -0.02 0.01 -0.01 0.04 -0.12 -0.48 24 1 -0.03 0.08 -0.15 0.00 -0.17 -0.01 0.05 -0.23 0.21 25 1 0.08 -0.29 0.04 -0.01 -0.21 0.02 -0.09 0.23 -0.01 26 1 -0.03 0.20 -0.20 -0.09 0.17 -0.13 0.00 -0.20 0.21 27 1 -0.11 -0.29 -0.21 -0.09 -0.29 -0.14 -0.08 -0.15 -0.23 28 1 0.06 -0.06 -0.07 0.13 0.05 0.06 -0.04 -0.16 -0.23 29 1 0.09 -0.01 0.01 0.04 -0.11 -0.02 0.14 0.21 0.06 30 6 -0.04 -0.01 0.05 0.08 0.01 -0.08 0.00 0.00 0.01 31 6 -0.02 -0.02 0.02 0.04 0.03 -0.04 0.00 0.00 0.00 32 1 -0.01 -0.18 -0.05 0.02 0.32 0.09 0.00 -0.03 -0.01 33 1 0.03 -0.04 -0.06 -0.06 0.05 0.11 0.01 -0.01 -0.01 34 1 0.05 0.09 -0.05 -0.08 -0.16 0.08 0.01 0.01 -0.01 35 1 0.09 0.12 0.03 -0.12 -0.22 -0.04 0.02 0.02 0.00 31 32 33 ?A ?A ?A Frequencies -- 705.0923 729.0807 777.8911 Red. masses -- 1.6954 3.1342 1.6298 Frc consts -- 0.4966 0.9816 0.5811 IR Inten -- 6.0110 89.0706 23.6661 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.01 -0.13 0.07 0.34 0.01 0.00 -0.02 2 6 -0.01 0.00 0.01 -0.05 0.03 0.03 0.00 0.00 0.00 3 1 0.00 -0.01 -0.02 0.11 -0.06 -0.01 -0.01 0.01 0.01 4 6 0.00 0.01 0.00 -0.15 0.10 -0.13 0.00 -0.01 0.01 5 1 -0.02 0.00 0.03 0.09 -0.07 -0.01 0.00 0.01 -0.01 6 1 -0.01 -0.02 0.04 -0.16 0.11 -0.14 0.00 0.01 -0.01 7 1 -0.04 0.00 -0.04 -0.15 0.11 -0.11 0.01 0.00 0.02 8 6 -0.01 -0.01 0.04 0.06 -0.11 0.04 -0.01 0.01 0.00 9 1 -0.04 -0.03 -0.09 0.10 -0.09 0.16 -0.02 0.00 -0.02 10 1 0.10 -0.08 0.04 -0.09 -0.03 0.04 0.03 0.01 0.00 11 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.07 0.02 0.00 -0.06 0.08 0.00 0.03 0.01 0.00 13 1 -0.02 -0.03 -0.04 -0.23 -0.07 -0.07 0.02 0.00 -0.01

14 1 -0.04 -0.04 -0.06 0.10 0.17 0.05 -0.01 -0.02 -0.02 15 8 -0.02 -0.02 0.02 0.22 0.01 -0.06 0.00 -0.01 -0.03 16 6 0.01 0.02 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 14 0.01 -0.06 0.04 -0.09 -0.01 0.02 0.02 0.03 0.08 18 6 0.05 0.01 -0.07 -0.03 0.00 -0.04 -0.09 0.03 -0.10 19 6 -0.09 0.10 -0.08 -0.03 -0.02 0.01 0.00 0.03 0.03 20 6 0.04 -0.03 0.08 0.00 0.03 0.03 0.05 -0.10 -0.05 21 1 0.00 -0.03 -0.28 0.00 0.01 0.10 0.02 -0.04 0.39 22 1 -0.08 -0.02 0.10 0.06 0.01 -0.15 0.21 -0.04 -0.26 23 1 -0.06 -0.04 -0.10 0.06 0.01 -0.07 0.23 0.01 -0.38 24 1 -0.04 0.43 -0.10 -0.02 0.15 -0.07 -0.01 -0.02 -0.05 25 1 0.04 0.28 -0.04 0.08 -0.08 0.03 0.02 -0.16 0.02 26 1 0.12 -0.12 0.10 0.08 -0.09 0.03 -0.06 0.17 -0.13 27 1 0.06 0.24 -0.04 0.00 0.00 -0.02 0.08 0.30 0.19 28 1 -0.20 -0.24 -0.32 0.04 0.03 0.01 -0.31 -0.23 -0.15 29 1 0.11 0.39 0.10 0.06 0.09 0.05 -0.26 -0.13 -0.13 30 6 0.03 0.00 -0.03 0.11 -0.03 0.09 -0.01 0.00 0.00 31 6 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 32 1 0.01 0.12 0.03 -0.06 0.05 -0.10 0.00 -0.04 -0.01 33 1 -0.02 0.02 0.04 -0.09 -0.27 -0.09 0.01 0.01 -0.01 34 1 -0.03 -0.06 0.03 -0.02 0.25 -0.07 0.00 0.03 -0.01 35 1 -0.04 -0.08 -0.02 0.30 0.12 0.06 0.00 0.03 -0.01 34 35 36 ?A ?A ?A Frequencies -- 787.4109 792.7879 819.2844 Red. masses -- 1.5328 1.5888 1.1670 Frc consts -- 0.5599 0.5884 0.4615 IR Inten -- 19.4288 5.9744 15.0396 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.04 0.05 0.01 -0.15 -0.09 -0.16 -0.03 2 6 -0.01 0.00 0.02 -0.01 0.00 0.04 0.02 0.03 0.01 3 1 -0.03 0.01 0.00 -0.11 0.09 0.11 0.06 -0.23 -0.33 4 6 0.01 0.00 0.00 0.03 -0.04 0.01 0.05 0.06 0.00 5 1 -0.04 0.02 0.03 -0.04 0.07 -0.02 -0.26 -0.02 0.35 6 1 -0.02 0.00 0.03 -0.03 0.08 -0.06 -0.12 -0.17 0.45 7 1 -0.01 0.00 -0.01 0.04 0.04 0.14 -0.10 -0.19 -0.44 8 6 -0.02 0.01 0.02 -0.07 0.05 0.05 0.01 -0.02 0.01 9 1 -0.06 -0.03 -0.09 -0.18 -0.04 -0.28 0.03 -0.01 0.04 10 1 0.14 0.02 0.02 0.39 0.10 0.05 0.00 0.03 0.01 11 6 0.00 0.00 0.01 0.00 0.03 0.03 0.00 -0.01 0.00 12 1 0.12 0.05 0.00 0.34 0.14 0.02 0.01 0.03 0.00 13 1 0.02 -0.02 -0.05 0.11 -0.03 -0.12 -0.08 -0.02 -0.03 14 1 -0.06 -0.06 -0.08 -0.17 -0.18 -0.22 0.02 0.04 0.00 15 8 0.00 -0.02 0.01 0.05 0.02 -0.03 -0.02 0.01 -0.01 16 6 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.01 17 14 0.00 0.07 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 18 6 0.05 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.08 -0.09 0.06 0.02 0.02 -0.02 0.02 0.01 -0.01 20 6 0.04 -0.03 -0.06 -0.02 0.02 0.02 0.01 0.00 0.00 21 1 -0.02 -0.03 -0.19 0.00 0.02 0.04 0.00 0.01 -0.02 22 1 -0.12 -0.04 0.30 0.03 0.02 -0.09 -0.01 0.01 0.00 23 1 -0.09 -0.04 -0.01 0.02 0.02 0.04 -0.01 0.00 0.02 24 1 -0.02 0.39 -0.18 0.01 -0.11 0.06 0.01 -0.07 0.03 25 1 0.26 -0.28 0.12 -0.08 0.09 -0.04 -0.04 0.04 -0.02 26 1 0.26 -0.30 0.07 -0.07 0.07 -0.01 -0.04 0.04 -0.01

27 1 0.05 0.17 0.17 -0.03 -0.09 -0.08 0.01 0.02 0.01 28 1 -0.11 -0.02 0.05 0.07 0.03 0.00 -0.02 -0.01 -0.01 29 1 -0.22 -0.23 -0.13 0.10 0.09 0.06 -0.01 0.00 0.00 30 6 0.00 0.00 0.02 -0.03 -0.01 0.07 -0.04 0.01 0.02 31 6 0.01 -0.02 -0.05 0.00 -0.07 -0.13 0.00 -0.01 -0.03 32 1 -0.01 -0.03 -0.03 -0.02 -0.21 -0.09 0.00 -0.18 -0.04 33 1 0.00 -0.03 -0.03 0.04 -0.04 -0.09 0.04 -0.01 -0.05 34 1 0.02 0.08 -0.02 0.08 0.21 -0.06 0.05 0.09 -0.03 35 1 0.09 0.06 -0.01 0.21 0.20 -0.03 0.10 0.15 -0.03 37 38 39 ?A ?A ?A Frequencies -- 881.3097 889.3188 892.0176 Red. masses -- 1.6152 1.7301 1.6950 Frc consts -- 0.7391 0.8062 0.7947 IR Inten -- 216.9902 101.5695 101.4472 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 16 6 -0.01 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 17 14 0.09 -0.01 -0.02 0.02 0.11 0.03 0.02 -0.04 0.10 18 6 -0.09 0.01 0.00 -0.02 -0.13 -0.02 0.01 0.04 -0.04 19 6 -0.10 0.00 0.03 -0.01 -0.08 -0.07 -0.03 -0.01 -0.10 20 6 -0.09 0.03 0.04 -0.03 -0.06 0.00 -0.02 0.07 -0.11 21 1 0.00 -0.03 0.40 0.02 0.20 0.03 0.00 -0.05 -0.05 22 1 0.16 -0.05 -0.13 0.06 0.16 -0.50 0.02 -0.04 0.04 23 1 0.17 0.02 -0.16 0.00 0.11 0.46 0.04 -0.03 -0.22 24 1 -0.05 0.39 -0.21 0.03 0.05 0.15 0.00 0.17 0.09 25 1 0.21 -0.19 0.09 0.00 0.30 -0.03 -0.05 0.41 -0.07 26 1 0.18 -0.11 -0.04 0.13 -0.37 0.27 0.07 -0.25 0.21 27 1 -0.12 -0.33 -0.25 -0.03 -0.05 -0.10 -0.04 -0.20 0.12 28 1 0.21 0.08 -0.01 -0.08 -0.14 -0.15 0.21 0.31 0.37 29 1 0.25 0.13 0.12 0.01 0.06 0.01 -0.14 -0.44 -0.13 30 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 31 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.04 0.00 33 1 0.03 0.08 0.00 0.01 0.01 0.00 0.00 0.01 0.00 34 1 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 35 1 0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 40 41 42 ?A ?A ?A Frequencies -- 927.4456 946.7508 987.9014 Red. masses -- 2.2501 3.0264 1.4335

Frc consts -- 1.1403 1.5983 0.8243 IR Inten -- 28.9763 10.6463 49.4663 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.06 0.11 -0.20 0.16 0.48 -0.19 0.09 0.51 2 6 -0.02 0.04 0.04 -0.16 0.09 0.21 -0.04 0.03 -0.10 3 1 0.06 -0.10 -0.12 0.04 0.02 0.23 0.30 -0.14 -0.16 4 6 0.01 -0.02 -0.04 0.15 -0.08 -0.23 -0.05 0.03 0.08 5 1 -0.09 -0.02 0.17 0.07 -0.04 0.11 0.22 -0.21 -0.11 6 1 -0.14 0.07 0.03 0.34 -0.21 -0.31 0.10 -0.04 -0.03 7 1 0.24 -0.15 -0.14 0.22 -0.11 -0.25 0.13 -0.10 -0.04 8 6 -0.10 0.01 -0.07 0.01 0.01 0.01 0.01 -0.01 -0.05 9 1 -0.13 -0.03 -0.08 -0.01 -0.04 0.01 -0.10 -0.25 0.05 10 1 -0.13 -0.12 -0.06 -0.04 -0.09 0.01 0.09 0.25 -0.05 11 6 0.09 0.12 0.02 -0.02 0.00 -0.02 -0.03 0.03 0.03 12 1 0.03 -0.09 0.03 -0.07 -0.10 -0.01 0.23 0.05 0.03 13 1 0.37 0.20 0.18 0.09 0.04 0.05 0.18 0.01 -0.06 14 1 0.04 -0.07 0.09 -0.03 -0.06 0.02 -0.18 -0.19 -0.14 15 8 0.10 -0.03 0.01 -0.08 0.01 -0.02 -0.03 0.01 0.01 16 6 0.00 0.15 -0.04 -0.03 -0.05 0.00 -0.01 -0.01 0.01 17 14 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.01 22 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 25 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.04 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 28 1 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 29 1 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 30 6 -0.02 -0.10 0.01 -0.01 0.05 0.01 0.01 0.00 -0.03 31 6 -0.06 -0.13 0.02 0.08 0.02 0.02 0.06 -0.05 0.04 32 1 0.08 0.16 0.10 0.00 -0.16 0.00 -0.01 -0.08 -0.02 33 1 0.08 0.36 0.08 0.03 0.02 -0.01 0.02 0.00 -0.03 34 1 0.01 -0.08 0.04 0.03 -0.05 -0.01 0.03 0.04 -0.01 35 1 -0.07 -0.41 0.10 0.05 0.05 0.01 -0.08 0.17 -0.06 43 44 45 ?A ?A ?A Frequencies -- 1013.2785 1037.9907 1080.6534 Red. masses -- 1.5620 1.4586 1.8255 Frc consts -- 0.9449 0.9259 1.2561 IR Inten -- 14.5815 10.9092 0.4772 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 0.07 -0.05 -0.07 0.01 -0.03 -0.12 -0.08 2 6 -0.01 0.01 0.01 0.01 0.03 0.02 0.04 0.03 0.01 3 1 0.04 -0.02 -0.01 0.04 -0.08 -0.11 0.01 -0.09 -0.19 4 6 0.03 -0.03 0.00 0.02 -0.06 -0.02 -0.07 -0.05 -0.02 5 1 0.02 -0.02 0.02 -0.09 0.00 0.16 -0.16 0.04 0.20 6 1 0.07 -0.06 -0.01 -0.12 0.14 -0.07 -0.30 0.27 -0.09 7 1 0.12 -0.08 -0.04 0.29 -0.13 0.00 0.23 -0.03 0.13 8 6 0.07 0.10 -0.03 -0.02 0.02 -0.05 0.15 0.06 0.07

9 1 0.17 0.25 0.05 0.03 0.09 0.02 0.11 -0.02 0.08 10 1 0.24 0.44 -0.04 0.07 0.21 -0.05 0.12 0.00 0.08 11 6 -0.07 -0.10 0.01 0.01 -0.02 0.03 -0.13 0.02 -0.09 12 1 0.06 0.20 -0.02 0.11 0.14 0.02 -0.18 -0.34 -0.06 13 1 -0.38 -0.21 -0.23 -0.11 -0.07 -0.10 0.30 0.14 0.15 14 1 -0.03 0.11 -0.14 0.01 0.06 -0.07 -0.26 -0.34 -0.01 15 8 0.07 -0.03 0.01 -0.05 0.04 -0.02 0.01 -0.01 -0.01 16 6 -0.04 0.05 -0.04 0.12 -0.03 0.01 -0.01 -0.03 -0.02 17 14 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 -0.03 -0.03 0.02 0.02 0.01 0.00 -0.01 0.05 0.02 31 6 -0.03 0.01 0.02 -0.08 -0.04 0.03 0.02 -0.03 0.00 32 1 0.07 -0.05 0.11 -0.06 0.49 -0.08 0.01 0.01 0.03 33 1 0.10 0.35 0.07 -0.22 -0.51 0.04 -0.01 0.01 0.04 34 1 0.04 -0.18 0.03 -0.21 0.12 0.00 -0.02 -0.10 0.01 35 1 -0.05 -0.22 0.09 -0.12 -0.03 0.03 0.13 -0.05 0.05 46 47 48 ?A ?A ?A Frequencies -- 1093.6163 1126.2810 1157.0128 Red. masses -- 1.7020 1.6512 1.8560 Frc consts -- 1.1994 1.2341 1.4639 IR Inten -- 21.1645 3.4912 20.1737 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.07 0.27 0.08 -0.02 -0.16 0.10 0.14 -0.01 2 6 -0.04 0.02 -0.05 0.02 -0.02 0.04 -0.04 -0.07 0.00 3 1 0.17 -0.06 -0.04 -0.13 0.06 0.08 -0.07 0.13 0.27 4 6 0.03 -0.02 0.08 0.00 0.03 -0.06 0.08 0.11 0.01 5 1 0.15 -0.13 -0.09 -0.07 0.09 0.01 0.15 0.00 -0.27 6 1 0.08 -0.03 0.03 0.01 -0.04 0.00 0.22 -0.23 0.20 7 1 0.11 -0.09 0.00 -0.09 0.05 -0.07 -0.22 0.03 -0.23 8 6 -0.02 0.10 0.10 0.07 0.00 -0.03 0.09 -0.02 0.02 9 1 0.10 0.40 -0.14 0.04 -0.09 0.08 0.13 0.03 0.08 10 1 0.12 -0.24 0.11 0.01 0.16 -0.04 0.07 0.15 0.01 11 6 0.01 -0.04 -0.09 -0.05 0.01 0.01 -0.06 0.04 -0.03 12 1 -0.38 -0.16 -0.07 0.10 -0.02 0.01 0.00 -0.16 -0.02 13 1 -0.12 0.04 0.15 0.09 0.00 -0.04 0.20 0.09 0.05 14 1 0.17 0.15 0.19 -0.14 -0.14 -0.09 -0.17 -0.21 -0.02 15 8 0.00 0.02 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 16 6 0.02 0.04 0.06 -0.01 0.06 0.13 0.08 0.03 -0.05 17 14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01

22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.00 -0.07 -0.03 0.02 -0.09 -0.11 -0.10 -0.09 0.05 31 6 0.00 -0.05 -0.08 -0.01 0.01 0.06 -0.07 -0.05 -0.01 32 1 -0.06 -0.04 -0.12 -0.12 -0.24 -0.20 0.03 0.38 0.03 33 1 0.00 -0.13 -0.10 0.08 -0.11 -0.22 -0.11 -0.11 0.12 34 1 0.04 0.31 -0.03 0.15 0.54 -0.06 -0.17 -0.08 0.02 35 1 -0.09 -0.05 -0.09 -0.33 -0.38 0.00 0.06 0.16 -0.02 49 50 51 ?A ?A ?A Frequencies -- 1183.9501 1240.7980 1264.7560 Red. masses -- 1.1593 2.1104 1.2513 Frc consts -- 0.9575 1.9143 1.1793 IR Inten -- 4.7780 58.1307 15.3350 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.07 0.08 0.07 -0.02 -0.04 -0.09 -0.02 2 6 -0.02 -0.01 -0.03 -0.01 -0.07 0.00 0.04 0.05 0.01 3 1 0.07 -0.01 0.01 -0.16 0.14 0.23 0.03 -0.07 -0.18 4 6 0.02 0.01 0.04 -0.04 0.09 -0.05 -0.01 -0.03 0.00 5 1 0.09 -0.05 -0.09 -0.02 0.08 -0.13 -0.08 0.01 0.16 6 1 0.01 -0.03 0.09 -0.34 0.21 0.16 0.33 -0.22 -0.19 7 1 -0.03 0.01 0.02 -0.09 -0.01 -0.23 -0.19 0.14 0.19 8 6 0.01 -0.01 -0.01 -0.08 0.05 0.00 -0.03 -0.05 0.04 9 1 -0.01 -0.05 0.01 -0.09 -0.01 0.05 -0.19 -0.31 -0.05 10 1 -0.04 -0.03 -0.01 0.47 0.38 0.00 0.33 0.48 0.02 11 6 0.00 0.00 0.01 0.04 -0.03 -0.06 0.04 0.00 -0.07 12 1 0.04 0.02 0.01 -0.20 -0.02 -0.06 -0.21 -0.13 -0.06 13 1 0.00 -0.01 -0.02 -0.05 0.04 0.12 -0.02 0.07 0.11 14 1 -0.02 -0.01 -0.02 0.17 0.14 0.13 0.13 0.04 0.16 15 8 -0.04 0.01 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 16 6 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 17 14 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 25 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.02 0.05 0.02 0.07 0.03 0.02 -0.04 -0.03 0.00 31 6 -0.01 0.01 -0.02 0.12 -0.16 0.11 -0.03 0.05 0.01 32 1 -0.01 -0.01 -0.02 0.03 -0.05 0.04 0.00 0.06 -0.01 33 1 -0.01 -0.07 0.00 0.00 0.03 0.01 -0.01 -0.01 0.01 34 1 0.00 0.07 -0.01 0.03 -0.08 0.01 -0.03 0.02 0.00

35 1 0.60 -0.73 0.19 0.07 -0.04 0.06 0.06 -0.06 0.03 52 53 54 ?A ?A ?A Frequencies -- 1274.2016 1312.1096 1323.7432 Red. masses -- 1.9623 1.5868 1.3833 Frc consts -- 1.8772 1.6096 1.4282 IR Inten -- 105.9516 54.5682 35.5083 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.09 -0.03 0.08 -0.02 -0.10 0.02 -0.04 -0.02 2 6 -0.04 -0.06 0.01 0.03 -0.04 0.02 0.04 -0.01 0.01 3 1 0.00 0.05 0.18 -0.14 0.05 0.06 -0.10 0.04 0.00 4 6 0.05 0.01 0.03 -0.10 0.05 0.04 -0.06 0.04 0.03 5 1 0.14 -0.02 -0.22 -0.06 0.11 -0.04 -0.10 0.08 0.07 6 1 -0.19 0.11 0.20 0.21 -0.06 -0.21 0.33 -0.13 -0.25 7 1 0.51 -0.31 -0.27 0.53 -0.36 -0.32 0.05 -0.11 -0.16 8 6 -0.01 -0.07 0.04 0.03 0.05 0.01 -0.02 0.00 -0.01 9 1 -0.13 -0.22 -0.07 -0.19 -0.34 -0.06 0.09 0.19 0.04 10 1 0.12 0.30 0.02 -0.09 -0.10 0.01 0.03 -0.06 0.00 11 6 0.02 0.01 -0.04 0.02 -0.02 0.00 -0.01 0.01 0.01 12 1 -0.10 -0.10 -0.03 -0.07 0.02 0.00 0.03 0.01 0.01 13 1 0.01 0.05 0.07 -0.09 -0.04 -0.02 0.03 0.00 -0.01 14 1 0.06 -0.02 0.10 0.03 0.03 -0.02 -0.01 0.01 -0.01 15 8 0.09 -0.05 0.04 -0.05 0.04 -0.03 0.02 -0.02 0.01 16 6 -0.02 -0.05 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 20 6 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.01 21 1 0.00 0.01 -0.01 0.01 -0.01 0.04 -0.11 0.05 -0.43 22 1 0.01 0.01 -0.02 -0.02 -0.02 0.04 0.18 0.15 -0.35 23 1 0.02 0.00 -0.01 -0.02 0.01 0.04 0.16 -0.14 -0.36 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.14 -0.08 25 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.07 0.14 0.01 26 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.07 0.09 -0.10 27 1 0.00 0.02 0.00 0.00 -0.05 -0.02 0.00 -0.01 -0.03 28 1 0.03 0.01 0.01 -0.05 -0.02 -0.03 0.00 -0.01 -0.02 29 1 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.02 -0.01 0.00 30 6 -0.01 0.15 -0.07 0.04 -0.12 0.05 -0.03 0.07 -0.02 31 6 -0.11 0.08 -0.04 0.01 0.07 -0.02 0.02 -0.06 -0.01 32 1 -0.04 -0.08 -0.03 0.01 0.06 0.03 0.00 -0.05 -0.03 33 1 0.02 -0.05 -0.04 0.03 0.11 0.03 -0.04 -0.08 0.00 34 1 0.01 0.04 -0.01 0.01 0.05 -0.02 -0.03 -0.03 0.02 35 1 -0.21 -0.05 0.02 0.20 0.05 -0.04 0.00 -0.06 0.00 55 56 57 ?A ?A ?A Frequencies -- 1325.6090 1327.1974 1335.4646 Red. masses -- 1.3728 1.3030 1.2467 Frc consts -- 1.4213 1.3523 1.3100 IR Inten -- 23.2126 37.6082 32.0284 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 2 6 -0.03 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 3 1 0.09 -0.03 0.00 -0.05 0.02 0.00 -0.02 0.01 0.00

4 6 0.05 -0.04 -0.03 -0.03 0.02 0.01 -0.01 0.01 0.01 5 1 0.09 -0.07 -0.07 -0.05 0.04 0.04 -0.02 0.01 0.02 6 1 -0.32 0.13 0.24 0.18 -0.07 -0.13 0.09 -0.04 -0.06 7 1 -0.03 0.09 0.15 0.00 -0.04 -0.08 -0.02 -0.01 -0.03 8 6 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.11 -0.20 -0.05 0.07 0.14 0.03 0.06 0.12 0.02 10 1 -0.04 0.05 0.00 0.03 -0.02 0.00 0.03 0.01 0.00 11 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.04 0.00 -0.01 0.03 0.00 0.00 0.02 -0.01 0.00 13 1 -0.04 -0.01 0.01 0.03 0.01 0.00 0.03 0.01 0.00 14 1 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 15 8 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 16 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 17 14 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.08 0.00 0.00 -0.01 0.01 0.00 -0.06 19 6 0.00 0.00 0.00 -0.03 0.10 -0.04 0.02 -0.07 0.03 20 6 0.04 0.06 0.05 0.03 0.06 0.04 0.04 0.06 0.05 21 1 -0.08 0.02 -0.32 0.01 -0.02 0.04 0.07 -0.02 0.26 22 1 0.14 0.11 -0.25 -0.01 -0.02 0.04 -0.11 -0.08 0.21 23 1 0.10 -0.11 -0.27 -0.02 0.02 0.03 -0.10 0.08 0.21 24 1 0.00 0.00 -0.01 -0.07 -0.41 0.21 0.05 0.30 -0.16 25 1 -0.01 0.00 0.00 0.19 -0.41 -0.01 -0.14 0.30 0.01 26 1 0.00 0.01 -0.01 0.23 -0.27 0.27 -0.16 0.20 -0.20 27 1 -0.01 -0.28 -0.21 -0.01 -0.25 -0.17 -0.01 -0.30 -0.23 28 1 -0.20 -0.13 -0.24 -0.16 -0.10 -0.20 -0.21 -0.14 -0.25 29 1 -0.22 -0.26 -0.04 -0.18 -0.23 -0.03 -0.24 -0.28 -0.05 30 6 0.02 -0.07 0.02 -0.01 0.05 -0.02 0.00 0.04 -0.01 31 6 -0.01 0.06 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 32 1 0.00 0.04 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 33 1 0.03 0.08 0.01 -0.01 -0.04 -0.01 0.01 -0.01 -0.01 34 1 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 35 1 -0.01 0.07 -0.01 -0.01 -0.04 0.01 -0.02 -0.02 0.01 58 59 60 ?A ?A ?A Frequencies -- 1377.3726 1416.7195 1427.6360 Red. masses -- 2.0593 1.1389 1.2143 Frc consts -- 2.3018 1.3468 1.4582 IR Inten -- 117.3067 7.4609 10.3491 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.05 0.08 -0.03 -0.42 0.05 -0.01 -0.22 2 6 0.00 0.00 -0.01 -0.04 0.03 0.07 -0.02 0.01 0.04 3 1 -0.01 0.02 0.03 0.20 -0.27 -0.25 0.09 -0.14 -0.13 4 6 0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 5 1 -0.04 0.02 0.01 0.31 -0.05 -0.24 0.17 -0.02 -0.14 6 1 -0.05 0.04 0.02 0.06 -0.03 -0.02 -0.01 0.07 -0.06 7 1 -0.11 0.06 0.02 -0.01 0.00 -0.01 0.00 -0.05 -0.07 8 6 0.04 0.16 -0.02 -0.03 0.02 -0.03 0.01 -0.01 0.01 9 1 -0.34 -0.62 0.10 0.05 -0.07 0.47 0.01 0.05 -0.13 10 1 -0.05 -0.35 0.01 0.35 -0.24 0.00 -0.09 0.11 0.00 11 6 0.03 -0.06 0.01 0.02 0.01 0.01 0.01 0.01 0.00 12 1 -0.14 0.14 0.00 -0.08 -0.03 0.01 -0.03 -0.03 0.00 13 1 -0.14 -0.08 -0.01 -0.05 -0.01 -0.03 -0.03 0.00 -0.01 14 1 0.05 0.11 -0.11 -0.04 -0.05 -0.06 -0.02 -0.04 -0.01 15 8 0.08 -0.04 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 16 6 0.06 0.02 0.01 -0.01 -0.03 0.00 0.01 0.12 0.01

17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 0.05 0.00 -0.01 0.00 0.01 0.05 0.01 22 1 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.04 0.01 0.02 23 1 0.02 0.03 0.04 -0.01 -0.01 -0.01 0.02 0.00 0.00 24 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 25 1 0.02 0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 26 1 0.01 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.01 27 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.19 0.05 -0.05 0.02 0.01 0.00 0.02 -0.02 0.01 31 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 32 1 -0.04 -0.04 -0.16 0.00 0.10 0.07 0.04 -0.44 -0.16 33 1 -0.10 -0.20 0.03 0.05 0.08 0.01 -0.20 -0.40 -0.19 34 1 -0.22 -0.05 0.06 0.07 0.09 -0.05 -0.05 -0.52 0.22 35 1 -0.04 -0.02 -0.02 -0.05 0.00 0.01 0.03 0.00 0.01 61 62 63 ?A ?A ?A Frequencies -- 1434.4134 1439.1042 1460.7864 Red. masses -- 1.2515 1.2277 1.0755 Frc consts -- 1.5172 1.4981 1.3522 IR Inten -- 19.5384 2.6516 4.8957 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.07 0.28 0.01 -0.01 -0.06 -0.01 -0.01 0.04 2 6 0.02 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 3 1 -0.07 0.19 0.21 0.05 -0.01 0.01 -0.02 0.03 0.03 4 6 0.02 -0.03 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 5 1 -0.24 0.02 0.19 0.03 -0.04 0.01 -0.02 -0.01 0.03 6 1 -0.07 0.05 0.02 -0.02 0.06 -0.04 0.03 -0.01 -0.01 7 1 0.08 -0.03 0.02 0.02 -0.04 -0.04 -0.04 0.00 -0.01 8 6 -0.05 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.00 9 1 0.12 0.02 0.55 0.03 -0.02 0.15 -0.03 -0.07 0.04 10 1 0.44 -0.21 -0.01 0.13 -0.06 0.00 0.01 -0.04 0.00 11 6 0.02 0.03 0.01 -0.10 -0.07 -0.04 0.00 -0.01 0.00 12 1 -0.04 -0.13 0.02 0.42 0.33 -0.06 0.00 0.02 0.00 13 1 -0.06 -0.02 -0.10 0.48 0.12 0.30 0.02 0.00 0.01 14 1 -0.05 -0.10 -0.02 0.22 0.42 0.24 0.01 0.02 -0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 21 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.32 0.09 22 1 -0.02 0.01 0.01 0.00 -0.01 0.01 0.04 0.12 -0.17 23 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.36 -0.12 -0.02 24 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.05 0.18 0.35 25 1 0.02 0.02 0.01 0.01 0.00 0.00 0.23 -0.09 0.03 26 1 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.26 0.10 0.04 27 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.29 -0.18 28 1 -0.03 0.00 0.02 -0.01 0.00 0.01 0.35 0.00 -0.20 29 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.06 -0.21 0.01

30 6 0.00 -0.04 0.01 -0.02 -0.02 0.00 0.02 0.01 0.00 31 6 -0.01 0.08 -0.03 0.01 0.04 -0.01 -0.03 -0.01 0.00 32 1 0.00 -0.17 -0.10 0.00 -0.04 -0.03 0.04 0.00 0.09 33 1 -0.07 -0.10 -0.03 -0.02 -0.02 0.00 -0.03 -0.09 -0.08 34 1 -0.08 -0.16 0.08 -0.04 -0.03 0.02 0.15 -0.06 0.01 35 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 64 65 66 ?A ?A ?A Frequencies -- 1463.7043 1464.1852 1469.4743 Red. masses -- 1.0850 1.0768 1.5355 Frc consts -- 1.3696 1.3601 1.9535 IR Inten -- 2.9053 2.7727 25.3522 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.02 -0.01 -0.01 0.03 -0.06 -0.05 0.10 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 3 1 0.02 -0.02 -0.02 -0.02 0.02 0.02 -0.06 0.09 0.08 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.01 5 1 0.01 0.01 -0.02 -0.02 -0.01 0.03 -0.05 -0.05 0.10 6 1 -0.04 0.03 0.00 0.03 -0.03 0.00 0.14 -0.08 -0.01 7 1 0.03 -0.01 0.00 -0.03 0.01 0.01 -0.14 0.04 0.00 8 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.04 0.06 0.00 9 1 0.04 0.07 0.01 -0.02 -0.06 0.04 -0.11 -0.26 0.10 10 1 0.02 0.02 0.00 0.02 -0.04 0.00 0.03 -0.13 0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 12 1 0.00 -0.02 0.00 0.00 0.02 0.00 -0.02 0.07 -0.01 13 1 -0.01 0.00 -0.02 0.02 0.00 0.01 0.05 0.01 0.05 14 1 -0.01 -0.02 0.01 0.01 0.02 0.00 0.02 0.06 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.00 -0.01 0.02 -0.03 0.00 -0.02 0.00 -0.01 19 6 0.04 0.01 -0.02 0.02 0.01 0.01 0.01 0.01 0.01 20 6 -0.01 -0.01 0.02 -0.04 0.03 0.00 0.02 -0.01 0.00 21 1 -0.06 0.03 -0.19 0.06 0.28 0.11 -0.04 0.01 -0.14 22 1 0.24 -0.27 0.15 -0.30 0.17 0.01 0.17 -0.17 0.08 23 1 0.31 0.20 0.17 0.02 -0.09 -0.16 0.19 0.12 0.11 24 1 0.06 0.26 -0.02 0.00 0.02 -0.22 -0.02 -0.05 -0.17 25 1 -0.28 -0.31 -0.11 -0.28 -0.10 -0.07 -0.15 0.01 -0.03 26 1 -0.33 -0.03 0.38 -0.01 -0.08 0.17 0.08 -0.06 0.04 27 1 0.00 0.16 -0.13 -0.01 0.07 0.31 0.01 -0.02 -0.14 28 1 0.19 0.01 -0.08 0.11 -0.09 -0.35 -0.05 0.04 0.15 29 1 -0.06 -0.09 -0.01 0.38 -0.35 0.10 -0.17 0.14 -0.05 30 6 -0.03 -0.01 0.00 0.02 0.01 0.00 0.10 0.04 0.01 31 6 0.03 0.02 0.00 -0.03 -0.01 0.00 -0.14 -0.07 -0.01 32 1 -0.01 0.00 -0.03 0.01 0.04 0.04 0.07 0.08 0.21 33 1 0.00 0.02 0.05 0.02 -0.02 -0.07 0.01 -0.17 -0.29 34 1 -0.07 0.04 -0.01 0.10 -0.04 0.00 0.45 -0.19 0.02 35 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.02 0.03 67 68 69 ?A ?A ?A Frequencies -- 1475.5128 1476.2754 1483.2882 Red. masses -- 1.0524 1.0608 1.0488 Frc consts -- 1.3500 1.3621 1.3596 IR Inten -- 8.2395 5.2277 11.4554 Raman Activ -- 0.0000 0.0000 0.0000

Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 6 1 0.01 -0.01 0.00 -0.03 0.04 -0.01 -0.02 0.01 0.00 7 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.02 0.00 0.02 0.04 0.00 0.01 0.03 -0.01 10 1 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 14 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 18 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 19 6 -0.01 -0.01 -0.02 0.00 0.02 0.03 -0.03 -0.01 0.01 20 6 0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.03 0.02 0.01 21 1 0.06 0.58 0.04 0.01 -0.03 0.05 -0.06 0.01 -0.19 22 1 -0.36 0.08 0.17 -0.05 0.05 -0.03 0.23 -0.25 0.14 23 1 0.34 0.01 -0.17 -0.08 -0.04 -0.02 0.27 0.18 0.17 24 1 0.02 0.06 0.28 -0.07 -0.25 -0.41 -0.04 -0.18 0.11 25 1 0.26 0.01 0.05 -0.25 0.14 -0.03 0.29 0.25 0.10 26 1 -0.10 0.09 -0.08 0.34 -0.13 -0.07 0.21 0.06 -0.32 27 1 0.01 0.12 -0.25 0.01 0.33 -0.38 0.00 0.15 0.14 28 1 0.14 0.04 0.05 0.38 0.05 -0.05 0.18 -0.06 -0.29 29 1 -0.21 0.04 -0.05 -0.28 -0.08 -0.05 0.22 -0.30 0.07 30 6 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 31 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 0.00 32 1 0.04 -0.03 0.06 0.05 -0.05 0.05 -0.02 0.07 0.00 33 1 -0.04 0.01 0.08 -0.07 -0.01 0.11 0.03 -0.02 -0.08 34 1 0.00 0.06 -0.03 -0.04 0.07 -0.02 0.07 -0.04 0.01 35 1 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 70 71 72 ?A ?A ?A Frequencies -- 1497.4767 1505.4312 1508.0046 Red. masses -- 1.0553 1.0653 1.2700 Frc consts -- 1.3942 1.4225 1.7016 IR Inten -- 4.0481 19.1498 29.7735 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.06 -0.12 0.32 0.51 0.05 0.14 0.23 0.07 2 6 -0.01 0.01 -0.01 -0.02 -0.04 0.00 0.00 -0.02 0.00 3 1 0.13 0.08 0.17 0.34 -0.20 -0.07 0.09 -0.11 -0.09 4 6 0.02 -0.01 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.02 5 1 0.04 -0.20 0.16 -0.34 0.31 0.00 -0.17 0.21 -0.05 6 1 -0.01 0.21 -0.20 -0.02 0.10 -0.11 0.11 -0.26 0.15 7 1 -0.19 -0.08 -0.18 -0.08 -0.04 -0.05 0.09 0.11 0.19 8 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 0.03 0.00 9 1 -0.02 -0.03 -0.02 0.02 0.05 -0.03 -0.03 -0.08 0.04 10 1 -0.01 0.02 0.00 -0.01 0.04 0.00 -0.01 -0.07 0.00 11 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02

12 1 -0.11 -0.03 0.01 -0.18 0.15 0.00 0.09 0.16 -0.02 13 1 0.08 -0.02 -0.06 0.09 0.04 0.10 -0.12 0.07 0.19 14 1 -0.01 0.06 -0.12 -0.05 0.02 -0.20 -0.02 -0.14 0.11 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 6 0.00 0.01 -0.04 -0.01 0.00 0.00 0.02 0.00 -0.02 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.04 -0.03 0.00 0.02 0.01 -0.02 -0.06 -0.04 22 1 0.06 -0.04 0.00 -0.03 0.02 0.00 0.07 -0.05 0.01 23 1 0.01 0.03 0.04 0.00 -0.01 -0.02 0.01 0.03 0.05 24 1 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 25 1 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 26 1 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 27 1 0.00 -0.07 0.11 0.00 -0.02 0.00 0.00 0.03 0.03 28 1 -0.08 -0.03 -0.03 -0.03 0.00 0.02 0.03 -0.01 -0.05 29 1 0.09 -0.02 0.02 -0.01 0.02 0.00 0.04 -0.05 0.01 30 6 0.01 -0.01 -0.02 -0.03 -0.01 0.00 0.10 0.03 0.00 31 6 -0.01 0.01 0.01 0.02 0.02 0.00 -0.08 -0.05 -0.01 32 1 0.28 -0.26 0.35 0.03 0.12 0.12 0.05 -0.37 -0.10 33 1 -0.31 -0.10 0.39 0.00 -0.07 -0.10 -0.13 0.12 0.36 34 1 0.02 0.26 -0.11 0.21 0.00 -0.02 -0.39 0.10 0.00 35 1 -0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.06 0.00 0.01 73 74 75 ?A ?A ?A Frequencies -- 1511.0136 1513.8028 1519.3995 Red. masses -- 1.0647 1.0669 1.0618 Frc consts -- 1.4322 1.4405 1.4442 IR Inten -- 8.8722 6.7793 7.5809 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.17 -0.28 0.05 0.11 0.09 -0.01 0.04 0.15 2 6 -0.03 0.00 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 3 1 0.47 0.04 0.30 -0.05 -0.10 -0.15 -0.16 -0.09 -0.20 4 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 5 1 -0.10 -0.24 0.32 -0.06 0.19 -0.14 -0.02 0.21 -0.19 6 1 0.05 -0.04 -0.03 -0.03 -0.01 0.04 0.00 -0.02 0.03 7 1 -0.01 0.00 -0.01 0.05 0.01 0.05 -0.03 0.02 0.03 8 6 0.01 0.02 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 9 1 -0.05 -0.05 -0.05 -0.04 -0.03 0.00 -0.04 -0.04 -0.01 10 1 -0.04 0.00 0.00 -0.01 -0.04 -0.01 0.03 0.01 0.02 11 6 -0.02 0.01 0.00 -0.02 0.02 -0.02 -0.02 0.00 0.04 12 1 0.16 -0.30 0.02 0.42 -0.33 0.01 -0.14 -0.34 0.04 13 1 0.01 -0.10 -0.27 -0.22 -0.08 -0.21 0.40 -0.15 -0.44 14 1 0.09 0.11 0.17 0.12 -0.06 0.48 0.10 0.45 -0.21 15 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 24 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00

25 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.00 0.03 -0.03 0.00 -0.05 0.03 0.00 0.01 0.00 28 1 0.04 0.01 0.00 -0.05 -0.01 0.01 0.01 0.00 -0.01 29 1 -0.02 -0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 30 6 0.02 0.01 0.01 -0.04 0.00 -0.01 0.03 0.01 0.00 31 6 -0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 -0.01 0.00 32 1 -0.12 0.04 -0.18 0.16 0.01 0.28 -0.02 -0.08 -0.06 33 1 0.13 0.11 -0.08 -0.16 -0.18 0.03 0.00 0.06 0.07 34 1 -0.12 -0.07 0.04 0.25 0.07 -0.06 -0.12 0.01 0.01 35 1 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 76 77 78 ?A ?A ?A Frequencies -- 1541.7700 2248.1377 2978.4382 Red. masses -- 1.1432 1.0693 1.0742 Frc consts -- 1.6011 3.1840 5.6143 IR Inten -- 7.5569 72.2279 17.9732 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.09 0.05 0.12 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.06 0.04 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 -0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.42 0.37 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.45 0.15 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.08 9 1 0.03 0.08 -0.02 0.00 0.00 0.01 0.07 -0.04 -0.04 10 1 0.01 0.02 0.00 0.01 0.02 0.00 -0.02 0.04 0.99 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 13 1 0.16 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 0.14 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.03 0.00 -0.01 0.00 0.02 0.06 0.00 0.00 0.00 31 6 0.04 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 32 1 0.13 -0.02 0.21 -0.01 0.00 -0.01 0.00 0.00 0.00 33 1 -0.15 -0.20 0.01 0.01 0.01 0.00 0.00 0.00 0.00 34 1 0.19 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 35 1 -0.01 -0.01 -0.02 0.02 -0.22 -0.97 -0.01 -0.01 0.00 79 80 81 ?A ?A ?A

Frequencies -- 3043.0884 3047.8806 3050.4579 Red. masses -- 1.0364 1.0365 1.0359 Frc consts -- 5.6547 5.6728 5.6796 IR Inten -- 1.6850 0.5009 0.3585 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.04 -0.02 20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 21 1 0.55 -0.05 -0.10 0.04 0.00 -0.01 0.05 0.00 -0.01 22 1 -0.27 -0.43 -0.27 -0.02 -0.04 -0.02 -0.03 -0.04 -0.03 23 1 -0.18 0.51 -0.22 -0.01 0.04 -0.02 -0.02 0.06 -0.03 24 1 -0.04 0.00 0.00 -0.21 0.02 0.02 0.55 -0.06 -0.05 25 1 0.01 0.00 -0.03 0.05 0.01 -0.18 -0.13 -0.02 0.51 26 1 0.02 0.03 0.02 0.09 0.14 0.09 -0.24 -0.40 -0.27 27 1 -0.07 0.01 0.00 0.59 -0.07 -0.03 0.20 -0.02 -0.01 28 1 0.01 -0.05 0.02 -0.12 0.43 -0.19 -0.04 0.16 -0.07 29 1 0.02 0.00 -0.06 -0.15 -0.02 0.51 -0.05 -0.01 0.18 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 ?A ?A ?A Frequencies -- 3067.0003 3069.6494 3083.8490 Red. masses -- 1.0372 1.0341 1.0383 Frc consts -- 5.7485 5.7412 5.8178 IR Inten -- 8.4663 5.6269 0.2857 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 -0.01 0.43 -0.27 0.15 0.03 -0.02 0.01 2 6 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 3 1 -0.01 -0.03 0.02 0.16 0.45 -0.30 0.01 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.03 0.03 0.02 -0.37 -0.36 -0.34 -0.01 -0.01 -0.01 6 1 -0.02 -0.02 -0.01 0.04 0.04 0.03 -0.06 -0.05 -0.05

7 1 0.00 0.01 -0.01 -0.01 -0.04 0.02 0.03 0.09 -0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.04 0.67 0.00 0.00 0.05 0.00 0.00 0.00 13 1 -0.04 0.44 -0.18 0.00 0.03 -0.01 0.00 0.00 0.00 14 1 0.48 -0.22 -0.18 0.03 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 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 -0.03 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.43 -0.09 0.25 33 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.34 -0.21 0.20 34 1 0.00 0.00 0.00 0.00 0.01 0.03 -0.07 -0.22 -0.68 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 ?A ?A ?A Frequencies -- 3099.9893 3111.6146 3117.9226 Red. masses -- 1.0604 1.0845 1.0993 Frc consts -- 6.0040 6.1864 6.2963 IR Inten -- 1.8368 1.7840 3.5974 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.06 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 0.47 0.42 -0.03 -0.03 -0.02 0.00 0.00 0.00 7 1 -0.13 -0.45 0.28 0.01 0.03 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 0.04 0.02 0.00 0.00 0.00 9 1 0.05 -0.02 -0.01 0.84 -0.45 -0.19 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.01 -0.07 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.00 13 1 0.00 0.03 -0.01 0.00 0.06 -0.03 0.00 0.00 0.00 14 1 -0.03 0.01 0.01 -0.14 0.07 0.05 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.01 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 0.02 -0.01 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.74 -0.06 -0.16 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.12 0.07 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.16 -0.51 0.23 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 0.01 0.01 28 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.09 -0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.09 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.07 -0.02 0.04 0.01 0.00 -0.01 0.01 0.00 0.00 33 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.04 -0.12 0.00 0.00 0.02 0.00 0.00 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 89 90 ?A ?A ?A Frequencies -- 3121.5163 3122.7947 3127.7565 Red. masses -- 1.0994 1.1010 1.0999 Frc consts -- 6.3114 6.3262 6.3395 IR Inten -- 3.2370 7.1919 5.9227 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 -0.03 -0.08 -0.01 -0.01 -0.01 0.00 19 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.08 -0.02 0.01 20 6 -0.07 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.00 21 1 0.20 -0.02 -0.04 0.19 -0.04 -0.04 0.10 -0.01 -0.02 22 1 0.10 0.16 0.11 0.35 0.56 0.38 0.06 0.09 0.06 23 1 -0.01 0.01 -0.01 -0.17 0.47 -0.22 -0.01 0.02 -0.01 24 1 -0.17 0.02 0.01 -0.07 0.01 0.01 0.76 -0.11 -0.06 25 1 -0.02 -0.01 0.10 0.00 0.00 -0.01 0.07 0.02 -0.34 26 1 -0.04 -0.07 -0.05 -0.03 -0.05 -0.04 0.20 0.36 0.23 27 1 0.71 -0.06 -0.02 -0.19 0.02 0.00 0.14 -0.01 0.00 28 1 0.06 -0.29 0.13 -0.01 0.07 -0.03 0.02 -0.08 0.04 29 1 0.12 0.01 -0.48 -0.04 0.00 0.14 0.01 0.00 -0.06 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00

33 1 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 ?A ?A ?A Frequencies -- 3133.7523 3134.3787 3140.9777 Red. masses -- 1.1013 1.1013 1.1024 Frc consts -- 6.3723 6.3747 6.4078 IR Inten -- 4.7843 6.8903 7.4340 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.06 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.14 0.07 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.71 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.34 0.12 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.23 0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.03 -0.07 0.00 0.02 0.05 0.00 0.00 0.00 20 6 0.01 -0.04 0.04 0.00 -0.04 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 22 1 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 24 1 -0.03 0.00 -0.01 0.07 0.00 0.01 0.00 0.00 0.00 25 1 -0.14 -0.04 0.55 0.12 0.04 -0.46 0.00 0.00 0.00 26 1 0.24 0.40 0.25 -0.18 -0.29 -0.18 0.00 0.00 0.00 27 1 -0.07 0.00 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 28 1 -0.11 0.44 -0.18 -0.14 0.53 -0.21 0.00 0.00 0.00 29 1 0.10 0.00 -0.35 0.14 0.00 -0.49 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 33 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 34 1 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 ?A ?A ?A Frequencies -- 3143.7007 3151.0158 3156.0545 Red. masses -- 1.1046 1.1022 1.1042 Frc consts -- 6.4321 6.4479 6.4801 IR Inten -- 1.5477 6.6558 2.7396 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 -0.01 0.02 -0.02 0.01 0.63 -0.41 0.20

2 6 0.04 0.06 0.00 -0.01 -0.01 0.00 -0.07 0.02 -0.05 3 1 -0.14 -0.41 0.28 0.02 0.07 -0.05 -0.07 -0.15 0.10 4 6 -0.03 -0.06 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 5 1 -0.30 -0.29 -0.28 0.06 0.06 0.06 0.29 0.30 0.27 6 1 0.22 0.20 0.19 0.01 0.01 0.01 0.15 0.14 0.13 7 1 0.12 0.46 -0.30 0.01 0.04 -0.03 0.04 0.14 -0.09 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.13 0.07 0.03 0.01 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 -0.01 0.01 0.04 -0.08 0.02 0.00 0.01 0.00 12 1 0.00 0.00 -0.04 0.01 -0.02 -0.09 0.00 0.00 0.00 13 1 -0.01 0.07 -0.03 -0.05 0.73 -0.29 0.00 -0.05 0.02 14 1 -0.01 0.00 0.00 -0.49 0.21 0.18 0.04 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 33 1 0.06 -0.04 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 34 1 0.01 0.03 0.09 0.00 0.00 0.01 0.00 0.01 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 ?A ?A ?A Frequencies -- 3160.5835 3162.7946 3186.4489 Red. masses -- 1.1041 1.1016 1.1020 Frc consts -- 6.4984 6.4924 6.5926 IR Inten -- 4.2055 8.0093 6.0638 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.12 -0.06 -0.12 0.07 -0.04 0.01 -0.01 0.00 2 6 -0.01 -0.06 0.02 0.00 -0.03 0.01 0.00 0.00 0.00 3 1 0.16 0.43 -0.29 0.07 0.20 -0.14 -0.01 -0.03 0.02 4 6 -0.02 -0.05 0.01 -0.01 -0.03 0.01 0.01 0.01 -0.01 5 1 0.17 0.16 0.16 0.06 0.05 0.06 -0.01 -0.01 -0.01 6 1 0.19 0.18 0.17 0.11 0.10 0.10 -0.04 -0.04 -0.03 7 1 0.10 0.37 -0.24 0.07 0.25 -0.17 -0.04 -0.14 0.09 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 -0.07 0.03 0.00 -0.03 0.01 0.00 0.00 0.00 14 1 0.07 -0.03 -0.03 0.03 -0.01 -0.01 0.00 0.00 0.00

15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.08 0.02 -0.03 17 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 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 -0.01 0.00 0.00 -0.01 0.00 0.00 28 1 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.00 0.02 -0.01 29 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.24 -0.05 0.13 0.59 0.14 -0.33 0.36 0.09 -0.22 33 1 0.16 -0.11 0.09 -0.11 0.07 -0.05 0.64 -0.42 0.37 34 1 0.04 0.11 0.33 -0.06 -0.17 -0.50 0.00 0.07 0.18 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00

------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 14 and mass 27.97693 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 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 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000

Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 187.15182 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1483.202474288.143834978.18107 X 0.99999 0.00289 -0.00170 Y -0.00289 1.00000 0.00110 Z 0.00170 -0.00110 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.05840 0.02020 0.01740 ROTATIONAL CONSTANTS (GHZ) 1.21679 0.42087 0.36253 1 IMAGINARY FREQUENCIES IGNORED. Zero-point vibrational energy 809889.8 (Joules/Mol) 193.56830 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 25 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 32.39 57.01 96.05 120.09 137.30 (KELVIN) 166.36 168.34 200.65 217.85 235.28 265.11 275.72 285.98 307.11 312.95 333.83 362.71 393.27 401.98 489.56 564.96 601.86 698.13 733.24 861.22 927.89 1000.49 1006.60 1011.38 1014.46 1048.98 1119.21 1132.90 1140.64 1178.76 1268.00 1279.52 1283.41 1334.38 1362.16 1421.36 1457.87 1493.43 1554.81 1573.46 1620.46 1664.67 1703.43 1785.22 1819.69 1833.28 1887.82 1904.56 1907.24 1909.53 1921.42 1981.72 2038.33 2054.04 2063.79 2070.54 2101.73 2105.93 2106.62 2114.23 2122.92 2124.02 2134.11 2154.52 2165.97 2169.67 2174.00 2178.01 2186.06 2218.25 3234.55 4285.28 4378.30 4385.20 4388.90 4412.70 4416.52 4436.95 4460.17 4476.89 4485.97 4491.14 4492.98 4500.12 4508.74 4509.65 4519.14 4523.06 4533.58 4540.83 4547.35 4550.53 4584.56 Zero-point correction= 0.308471 (Hartree/Particle) Thermal correction to Energy= 0.326669 Thermal correction to Enthalpy= 0.327613 Thermal correction to Gibbs Free Energy= 0.262224 Sum of electronic and zero-point Energies= -759.159423 Sum of electronic and thermal Energies= -759.141225 Sum of electronic and thermal Enthalpies= -759.140281 Sum of electronic and thermal Free Energies= -759.205670 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 204.988 64.895 137.622 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 41.586

ROTATIONAL 0.889 2.981 31.827 VIBRATIONAL 203.210 58.934 64.208 VIBRATION 1 0.593 1.985 6.400 VIBRATION 2 0.594 1.981 5.278 VIBRATION 3 0.598 1.970 4.247 VIBRATION 4 0.600 1.961 3.808 VIBRATION 5 0.603 1.952 3.546 VIBRATION 6 0.608 1.936 3.172 VIBRATION 7 0.608 1.935 3.149 VIBRATION 8 0.615 1.914 2.811 VIBRATION 9 0.619 1.901 2.654 VIBRATION 10 0.623 1.887 2.509 VIBRATION 11 0.631 1.861 2.285 VIBRATION 12 0.634 1.851 2.212 VIBRATION 13 0.637 1.842 2.145 VIBRATION 14 0.644 1.820 2.014 VIBRATION 15 0.646 1.814 1.980 VIBRATION 16 0.653 1.792 1.863 VIBRATION 17 0.664 1.759 1.716 VIBRATION 18 0.676 1.723 1.575 VIBRATION 19 0.680 1.712 1.537 VIBRATION 20 0.720 1.595 1.211 VIBRATION 21 0.760 1.486 0.990 VIBRATION 22 0.781 1.430 0.898 VIBRATION 23 0.841 1.283 0.696 VIBRATION 24 0.865 1.229 0.634 VIBRATION 25 0.957 1.035 0.452 Q LOG10(Q) LN(Q) TOTAL BOT 0.243223-120 -120.613995 -277.723986 TOTAL V=0 0.186951D+22 21.271727 48.979962 VIB (BOT) 0.119987-134 -134.920866 -310.666775 VIB (BOT) 1 0.920187D+01 0.963876 2.219406 VIB (BOT) 2 0.522217D+01 0.717851 1.652914 VIB (BOT) 3 0.309078D+01 0.490068 1.128423 VIB (BOT) 4 0.246602D+01 0.391996 0.902604 VIB (BOT) 5 0.215244D+01 0.332930 0.766601 VIB (BOT) 6 0.176912D+01 0.247758 0.570485 VIB (BOT) 7 0.174782D+01 0.242496 0.558367 VIB (BOT) 8 0.145827D+01 0.163838 0.377251 VIB (BOT) 9 0.133863D+01 0.126660 0.291645 VIB (BOT) 10 0.123494D+01 0.091647 0.211026 VIB (BOT) 11 0.108840D+01 0.036789 0.084709 VIB (BOT) 12 0.104377D+01 0.018607 0.042844 VIB (BOT) 13 0.100364D+01 0.001578 0.003634 VIB (BOT) 14 0.929204D+00 -0.031889 -0.073427 VIB (BOT) 15 0.910338D+00 -0.040797 -0.093939 VIB (BOT) 16 0.848125D+00 -0.071540 -0.164728 VIB (BOT) 17 0.773413D+00 -0.111589 -0.256942 VIB (BOT) 18 0.705836D+00 -0.151296 -0.348373 VIB (BOT) 19 0.688367D+00 -0.162180 -0.373433 VIB (BOT) 20 0.545620D+00 -0.263110 -0.605833 VIB (BOT) 21 0.456333D+00 -0.340718 -0.784533 VIB (BOT) 22 0.420299D+00 -0.376442 -0.866790 VIB (BOT) 23 0.343131D+00 -0.464540 -1.069642 VIB (BOT) 24 0.319727D+00 -0.495220 -1.140287 VIB (BOT) 25 0.249820D+00 -0.602373 -1.387015 VIB (V=0) 0.922266D+07 6.964856 16.037174

VIB (V=0) 1 0.971544D+01 0.987462 2.273716 VIB (V=0) 2 0.574606D+01 0.759370 1.748514 VIB (V=0) 3 0.363096D+01 0.560022 1.289497 VIB (V=0) 4 0.301619D+01 0.479459 1.103996 VIB (V=0) 5 0.270975D+01 0.432929 0.996855 VIB (V=0) 6 0.233842D+01 0.368923 0.849477 VIB (V=0) 7 0.231793D+01 0.365100 0.840674 VIB (V=0) 8 0.204161D+01 0.309972 0.713737 VIB (V=0) 9 0.192896D+01 0.285323 0.656980 VIB (V=0) 10 0.183232D+01 0.263002 0.605585 VIB (V=0) 11 0.169775D+01 0.229875 0.529306 VIB (V=0) 12 0.165735D+01 0.219415 0.505222 VIB (V=0) 13 0.162129D+01 0.209861 0.483223 VIB (V=0) 14 0.155519D+01 0.191783 0.441596 VIB (V=0) 15 0.153861D+01 0.187129 0.430881 VIB (V=0) 16 0.148454D+01 0.171591 0.395104 VIB (V=0) 17 0.142096D+01 0.152582 0.351333 VIB (V=0) 18 0.136499D+01 0.135129 0.311145 VIB (V=0) 19 0.135079D+01 0.130589 0.300692 VIB (V=0) 20 0.124007D+01 0.093446 0.215166 VIB (V=0) 21 0.117693D+01 0.070752 0.162913 VIB (V=0) 22 0.115319D+01 0.061899 0.142528 VIB (V=0) 23 0.110642D+01 0.043918 0.101125 VIB (V=0) 24 0.109349D+01 0.038813 0.089371 VIB (V=0) 25 0.105894D+01 0.024870 0.057265 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.100636D+09 8.002752 18.427016 ROTATIONAL 0.201428D+07 6.304120 14.515772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000979 -0.000003973 0.000005615 2 6 -0.000002659 -0.000002964 0.000005948 3 1 0.000000335 -0.000004447 0.000002846 4 6 0.000002266 0.000000559 0.000001342 5 1 -0.000000843 -0.000004763 0.000004857 6 1 -0.000000805 0.000000514 0.000002310 7 1 -0.000003447 0.000000199 0.000004899 8 6 0.000003855 0.000002446 -0.000000758 9 1 0.000003800 -0.000000781 -0.000005414 10 1 0.000002361 -0.000003977 -0.000002151 11 6 0.000000326 -0.000004607 -0.000002884 12 1 0.000001436 -0.000000290 -0.000002983 13 1 0.000001982 -0.000002088 -0.000004084 14 1 0.000002679 -0.000003223 -0.000002170 15 8 0.000001432 -0.000006936 -0.000000049 16 6 -0.000003515 0.000005067 -0.000000153 17 14 -0.000002357 0.000001493 -0.000001800 18 6 -0.000000618 0.000005614 -0.000001840 19 6 0.000004222 0.000000119 -0.000005034 20 6 -0.000002319 0.000001654 0.000000819 21 1 -0.000001187 0.000004285 -0.000002644 22 1 -0.000002538 0.000007057 -0.000003110 23 1 0.000000263 0.000006712 0.000000101 24 1 0.000001703 0.000001082 -0.000006475

25 1 0.000002425 -0.000001390 -0.000005086 26 1 0.000001965 0.000001026 -0.000006042 27 1 -0.000000159 0.000001479 -0.000000503 28 1 -0.000001365 0.000000826 0.000003563 29 1 0.000000078 -0.000002321 0.000000462 30 6 -0.000007068 -0.000002325 0.000007768 31 6 0.000002773 -0.000001209 0.000001560 32 1 -0.000003420 0.000001767 0.000002377 33 1 -0.000002085 0.000002104 0.000005880 34 1 -0.000000913 -0.000001301 0.000004130 35 1 0.000002377 0.000002591 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007768 RMS 0.000003232

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012470 RMS 0.000002145 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01871 0.00056 0.00082 0.00105 0.00162 Eigenvalues --- 0.00190 0.00213 0.00232 0.00314 0.00580 Eigenvalues --- 0.00661 0.01695 0.01999 0.02039 0.02930 Eigenvalues --- 0.03057 0.03068 0.03253 0.03332 0.03479 Eigenvalues --- 0.03823 0.03912 0.04009 0.04320 0.04440 Eigenvalues --- 0.04454 0.04530 0.04579 0.04673 0.04677 Eigenvalues --- 0.04717 0.04732 0.04810 0.05627 0.06824 Eigenvalues --- 0.06973 0.07044 0.08106 0.09494 0.09840 Eigenvalues --- 0.10497 0.10574 0.10739 0.10794 0.10949 Eigenvalues --- 0.10982 0.11101 0.11711 0.12041 0.12471 Eigenvalues --- 0.12541 0.13069 0.13270 0.13774 0.14479 Eigenvalues --- 0.14742 0.15001 0.16362 0.16451 0.16771 Eigenvalues --- 0.18414 0.18606 0.19068 0.19350 0.19819 Eigenvalues --- 0.20506 0.21911 0.23193 0.24892 0.26044 Eigenvalues --- 0.27610 0.29430 0.30649 0.31798 0.33758 Eigenvalues --- 0.33813 0.33862 0.33873 0.34023 0.34054 Eigenvalues --- 0.34079 0.34122 0.34138 0.34385 0.34394 Eigenvalues --- 0.34411 0.34517 0.34534 0.34567 0.34595 Eigenvalues --- 0.34987 0.35032 0.35084 0.35148 0.35467 Eigenvalues --- 0.36524 0.40694 0.44450 0.496671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000

Eigenvalue 1 out of range, new value = 0.018708 Eigenvector: 1 R1 -0.00055 R2 -0.00205 R3 0.03300 R4 -0.00241 R5 0.00161 R6 0.00012 R7 -0.06001 R8 0.00718 R9 0.01716 R10 -0.00203 R11 -0.06720 R12 -0.00104 R13 -0.00071 R14 -0.00010 R15 -0.04449 R16 0.07972 R17 0.03923 R18 -0.00220 R19 0.00285 R20 -0.00151 R21 0.00505 R22 0.00602 R23 0.00624 R24 -0.00023 R25 0.00018 R26 0.00064 R27 -0.00010 R28 0.00022 R29 0.00025 R30 0.00013 R31 -0.00010 R32 0.00009 R33 0.08545 R34 -0.26575 A1 0.01009 A2 -0.02297 A3 0.00615 A4 -0.00232 A5 0.00852 A6 0.00100 A7 -0.01081 A8 -0.00826 A9 -0.03640 A10 0.02138 A11 0.02528 A12 0.00871 A13 -0.03843 A14 0.02944 A15 -0.01483 A16 0.01260 A17 -0.04025 A18 0.03558 A19 -0.00789 A20 0.00138 A21 0.00260

A22 0.00102 A23 0.00171 A24 0.00146 A25 -0.05544 A26 -0.02120 A27 -0.01412 A28 0.03833 A29 -0.00837 A30 0.00192 A31 0.00440 A32 0.00894 A33 0.00735 A34 0.01159 A35 -0.00479 A36 -0.00880 A37 -0.01057 A38 0.00937 A39 -0.00439 A40 -0.00333 A41 0.00094 A42 -0.00107 A43 -0.00115 A44 0.00449 A45 -0.00113 A46 -0.00163 A47 -0.00106 A48 -0.00060 A49 -0.00012 A50 0.00419 A51 0.00014 A52 -0.00260 A53 -0.00068 A54 0.00029 A55 -0.00127 A56 -0.01435 A57 -0.06102 A58 -0.02255 A59 -0.06333 A60 -0.08863 A61 0.44203 A62 0.02440 A63 -0.01308 A64 -0.01128 D1 0.00722 D2 -0.00757 D3 0.00980 D4 0.01088 D5 -0.00391 D6 0.01346 D7 0.00079 D8 -0.01400 D9 0.00337 D10 -0.04934 D11 0.01242 D12 -0.06953 D13 -0.00777 D14 -0.02009

D15 0.04166 D16 0.01952 D17 0.02216 D18 0.01776 D19 -0.00255 D20 0.00010 D21 -0.00430 D22 -0.02089 D23 -0.01825 D24 -0.02265 D25 0.03086 D26 -0.02851 D27 0.09642 D28 0.03705 D29 0.08992 D30 0.03055 D31 -0.01268 D32 -0.01088 D33 -0.01424 D34 0.11701 D35 -0.21180 D36 0.26896 D37 -0.09498 D38 0.25727 D39 -0.21002 D40 -0.05878 D41 0.29346 D42 -0.17383 D43 -0.08221 D44 0.27004 D45 -0.19725 D46 0.00078 D47 -0.00374 D48 0.00377 D49 -0.01076 D50 -0.01529 D51 -0.00778 D52 0.01587 D53 0.01135 D54 0.01886 D55 -0.00001 D56 -0.00090 D57 0.00121 D58 0.01251 D59 0.01162 D60 0.01372 D61 -0.01296 D62 -0.01385 D63 -0.01174 D64 0.00051 D65 -0.00164 D66 0.00193 D67 -0.01302 D68 -0.01518 D69 -0.01161 D70 0.01039 D71 0.00824

D72 0.01180 D73 0.06991 D74 0.13019 D75 -0.26841 D76 -0.20813 D77 -0.09897 D78 -0.03869 Angle between quadratic step and forces= 79.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095012 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R2 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R3 2.94055 0.00000 0.00000 -0.00002 -0.00002 2.94054 R4 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R5 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R6 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R7 2.82095 0.00000 0.00000 0.00001 0.00001 2.82096 R8 2.06616 0.00000 0.00000 -0.00001 -0.00001 2.06615 R9 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 R10 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 R11 2.81850 0.00000 0.00000 0.00001 0.00001 2.81851 R12 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R13 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R14 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R15 3.30689 0.00000 0.00000 0.00002 0.00002 3.30691 R16 2.54816 0.00000 0.00000 -0.00001 -0.00001 2.54815 R17 2.88107 -0.00001 0.00000 -0.00002 -0.00002 2.88105 R18 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R19 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R20 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R21 3.54883 0.00000 0.00000 0.00000 0.00000 3.54882 R22 3.52894 0.00000 0.00000 -0.00002 -0.00002 3.52892 R23 3.54120 0.00000 0.00000 0.00001 0.00001 3.54122 R24 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R25 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R26 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R27 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R28 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 R29 2.06822 0.00000 0.00000 0.00000 0.00000 2.06821 R30 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R31 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 R32 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R33 2.73349 0.00001 0.00000 0.00000 0.00000 2.73349 R34 2.28526 0.00000 0.00000 0.00004 0.00004 2.28530 A1 1.88667 0.00000 0.00000 0.00000 0.00000 1.88667 A2 1.88883 0.00000 0.00000 0.00001 0.00001 1.88883 A3 1.88891 0.00000 0.00000 0.00000 0.00000 1.88891 A4 1.95218 0.00000 0.00000 -0.00001 -0.00001 1.95218 A5 1.89740 0.00000 0.00000 0.00000 0.00000 1.89740 A6 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A7 1.90529 0.00000 0.00000 0.00001 0.00001 1.90529 A8 1.90631 0.00000 0.00000 0.00001 0.00001 1.90632 A9 1.89889 0.00000 0.00000 0.00000 0.00000 1.89888 A10 1.88262 0.00000 0.00000 0.00000 0.00000 1.88262

A11 1.91662 0.00000 0.00000 -0.00001 -0.00001 1.91660 A12 1.95364 0.00000 0.00000 -0.00001 -0.00001 1.95364 A13 1.79485 0.00000 0.00000 0.00001 0.00001 1.79486 A14 1.95591 0.00000 0.00000 0.00001 0.00001 1.95593 A15 1.89934 0.00000 0.00000 0.00003 0.00003 1.89937 A16 1.93325 0.00000 0.00000 -0.00001 -0.00001 1.93323 A17 1.79309 0.00000 0.00000 -0.00001 -0.00001 1.79309 A18 2.06226 -0.00001 0.00000 -0.00003 -0.00003 2.06223 A19 1.94526 0.00000 0.00000 0.00000 0.00000 1.94526 A20 1.90277 0.00000 0.00000 0.00000 0.00000 1.90278 A21 1.96839 0.00000 0.00000 0.00000 0.00000 1.96839 A22 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A23 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A24 1.87398 0.00000 0.00000 0.00000 0.00000 1.87399 A25 2.30800 0.00000 0.00000 -0.00005 -0.00005 2.30794 A26 1.91950 0.00000 0.00000 0.00001 0.00001 1.91952 A27 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A28 1.88209 0.00000 0.00000 -0.00001 -0.00001 1.88208 A29 1.88915 0.00000 0.00000 0.00001 0.00001 1.88916 A30 1.88763 0.00000 0.00000 -0.00003 -0.00003 1.88760 A31 1.90084 0.00000 0.00000 0.00001 0.00001 1.90085 A32 1.87152 0.00000 0.00000 -0.00009 -0.00009 1.87143 A33 1.78249 0.00000 0.00000 -0.00002 -0.00002 1.78247 A34 1.89930 0.00000 0.00000 0.00009 0.00009 1.89939 A35 1.96990 0.00000 0.00000 0.00011 0.00011 1.97001 A36 1.97304 0.00000 0.00000 -0.00009 -0.00009 1.97295 A37 1.95440 0.00000 0.00000 0.00001 0.00001 1.95440 A38 1.90544 0.00000 0.00000 0.00008 0.00008 1.90551 A39 1.95494 0.00000 0.00000 0.00000 0.00000 1.95495 A40 1.98171 0.00000 0.00000 -0.00009 -0.00009 1.98162 A41 1.86513 0.00000 0.00000 0.00006 0.00006 1.86519 A42 1.86063 0.00000 0.00000 -0.00002 -0.00002 1.86061 A43 1.89015 0.00000 0.00000 -0.00002 -0.00002 1.89012 A44 1.92422 0.00000 0.00000 0.00001 0.00001 1.92423 A45 1.94352 0.00000 0.00000 -0.00001 -0.00001 1.94351 A46 1.95470 0.00000 0.00000 -0.00001 -0.00001 1.95468 A47 1.87492 0.00000 0.00000 0.00000 0.00000 1.87492 A48 1.87584 0.00000 0.00000 0.00001 0.00001 1.87584 A49 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A50 1.90613 0.00000 0.00000 -0.00005 -0.00005 1.90608 A51 1.98341 0.00000 0.00000 -0.00001 -0.00001 1.98341 A52 1.94234 0.00000 0.00000 0.00007 0.00007 1.94240 A53 1.86844 0.00000 0.00000 -0.00001 -0.00001 1.86843 A54 1.86998 0.00000 0.00000 -0.00001 -0.00001 1.86997 A55 1.88881 0.00000 0.00000 0.00001 0.00001 1.88881 A56 2.03288 -0.00001 0.00000 -0.00003 -0.00003 2.03285 A57 2.01885 0.00001 0.00000 0.00004 0.00004 2.01889 A58 1.93660 0.00000 0.00000 0.00003 0.00003 1.93663 A59 2.14223 0.00000 0.00000 -0.00002 -0.00002 2.14221 A60 1.87935 0.00000 0.00000 0.00008 0.00008 1.87943 A61 1.27827 0.00000 0.00000 -0.00008 -0.00008 1.27819 A62 2.10065 -0.00001 0.00000 -0.00005 -0.00005 2.10061 A63 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A64 2.05689 0.00001 0.00000 0.00005 0.00005 2.05694 D1 1.05639 0.00000 0.00000 0.00002 0.00002 1.05641 D2 -0.99821 0.00000 0.00000 0.00000 0.00000 -0.99821 D3 -3.13542 0.00000 0.00000 0.00001 0.00001 -3.13541

D4 -1.02006 0.00000 0.00000 0.00002 0.00002 -1.02004 D5 -3.07467 0.00000 0.00000 0.00000 0.00000 -3.07467 D6 1.07131 0.00000 0.00000 0.00000 0.00000 1.07132 D7 3.13303 0.00000 0.00000 0.00002 0.00002 3.13305 D8 1.07842 0.00000 0.00000 0.00001 0.00001 1.07843 D9 -1.05879 0.00000 0.00000 0.00001 0.00001 -1.05878 D10 -1.36940 0.00000 0.00000 0.00010 0.00010 -1.36930 D11 1.77155 0.00000 0.00000 0.00009 0.00009 1.77164 D12 0.71492 0.00000 0.00000 0.00010 0.00010 0.71502 D13 -2.42731 0.00000 0.00000 0.00009 0.00009 -2.42722 D14 2.80544 0.00000 0.00000 0.00009 0.00009 2.80553 D15 -0.33679 0.00000 0.00000 0.00008 0.00008 -0.33671 D16 1.15737 0.00000 0.00000 0.00022 0.00022 1.15759 D17 -0.91063 0.00000 0.00000 0.00022 0.00022 -0.91042 D18 -2.99043 0.00000 0.00000 0.00022 0.00022 -2.99021 D19 -3.13244 0.00000 0.00000 0.00024 0.00024 -3.13220 D20 1.08274 0.00000 0.00000 0.00024 0.00024 1.08298 D21 -0.99705 0.00000 0.00000 0.00023 0.00023 -0.99681 D22 -1.07187 0.00000 0.00000 0.00019 0.00019 -1.07168 D23 -3.13988 0.00000 0.00000 0.00019 0.00019 -3.13968 D24 1.06352 0.00000 0.00000 0.00019 0.00019 1.06371 D25 -2.71060 0.00000 0.00000 -0.00012 -0.00012 -2.71073 D26 0.43160 0.00000 0.00000 -0.00012 -0.00012 0.43148 D27 1.67847 0.00000 0.00000 -0.00015 -0.00015 1.67832 D28 -1.46252 0.00000 0.00000 -0.00014 -0.00014 -1.46266 D29 -0.45483 0.00000 0.00000 -0.00010 -0.00010 -0.45494 D30 2.68737 0.00000 0.00000 -0.00010 -0.00010 2.68728 D31 0.75348 0.00000 0.00000 0.00039 0.00039 0.75387 D32 2.82811 0.00000 0.00000 0.00047 0.00047 2.82858 D33 -1.38626 0.00000 0.00000 0.00051 0.00051 -1.38576 D34 0.85537 0.00000 0.00000 0.00038 0.00038 0.85575 D35 -2.71429 0.00000 0.00000 0.00034 0.00034 -2.71395 D36 -1.30268 0.00000 0.00000 0.00028 0.00028 -1.30240 D37 -0.97926 0.00000 0.00000 0.00036 0.00036 -0.97891 D38 2.62329 0.00000 0.00000 0.00038 0.00038 2.62367 D39 1.20801 0.00000 0.00000 0.00043 0.00043 1.20845 D40 -3.09946 0.00000 0.00000 0.00033 0.00033 -3.09913 D41 0.50309 0.00000 0.00000 0.00035 0.00035 0.50345 D42 -0.91218 0.00000 0.00000 0.00041 0.00041 -0.91177 D43 1.07542 0.00000 0.00000 0.00033 0.00033 1.07575 D44 -1.60521 0.00000 0.00000 0.00035 0.00035 -1.60486 D45 -3.02049 0.00000 0.00000 0.00040 0.00040 -3.02008 D46 3.06033 0.00000 0.00000 0.00244 0.00244 3.06276 D47 0.99816 0.00000 0.00000 0.00231 0.00231 1.00046 D48 -1.14963 0.00000 0.00000 0.00241 0.00241 -1.14723 D49 1.11102 0.00000 0.00000 0.00246 0.00246 1.11347 D50 -0.95115 0.00000 0.00000 0.00233 0.00233 -0.94883 D51 -3.09894 0.00000 0.00000 0.00242 0.00242 -3.09652 D52 -1.12959 0.00000 0.00000 0.00243 0.00243 -1.12716 D53 3.09143 0.00000 0.00000 0.00230 0.00230 3.09373 D54 0.94364 0.00000 0.00000 0.00240 0.00240 0.94603 D55 3.11592 0.00000 0.00000 0.00013 0.00013 3.11605 D56 1.03651 0.00000 0.00000 0.00013 0.00013 1.03664 D57 -1.07948 0.00000 0.00000 0.00014 0.00014 -1.07934 D58 -1.16363 0.00000 0.00000 0.00006 0.00006 -1.16357 D59 3.04015 0.00000 0.00000 0.00006 0.00006 3.04020 D60 0.92416 0.00000 0.00000 0.00007 0.00007 0.92422

D61 1.08664 0.00000 0.00000 0.00003 0.00003 1.08667 D62 -0.99277 0.00000 0.00000 0.00003 0.00003 -0.99274 D63 -3.10876 0.00000 0.00000 0.00004 0.00004 -3.10872 D64 -2.98419 0.00000 0.00000 0.00078 0.00078 -2.98340 D65 1.21431 0.00000 0.00000 0.00084 0.00084 1.21514 D66 -0.92322 0.00000 0.00000 0.00078 0.00078 -0.92244 D67 1.22172 0.00000 0.00000 0.00090 0.00090 1.22262 D68 -0.86297 0.00000 0.00000 0.00095 0.00095 -0.86202 D69 -3.00050 0.00000 0.00000 0.00089 0.00089 -2.99961 D70 -1.02689 0.00000 0.00000 0.00081 0.00081 -1.02608 D71 -3.11159 0.00000 0.00000 0.00087 0.00087 -3.11072 D72 1.03407 0.00000 0.00000 0.00081 0.00081 1.03488 D73 -2.98251 0.00000 0.00000 -0.00002 -0.00002 -2.98253 D74 0.15846 0.00000 0.00000 -0.00003 -0.00003 0.15843 D75 -0.29849 0.00000 0.00000 -0.00006 -0.00006 -0.29855 D76 2.84248 0.00000 0.00000 -0.00007 -0.00007 2.84242 D77 1.45676 0.00000 0.00000 -0.00001 -0.00001 1.45675 D78 -1.68545 0.00000 0.00000 -0.00002 -0.00002 -1.68547 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005212 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-2.103190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 1 days 14 hours 11 minutes 33.0 seconds. File lengths (MBytes): RWF= 336 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 98.