Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83412/Gau-2225.inp" -scrdir="/home/scan-user-1/run/83412/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2226. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5768203.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 pseudo=read ---------------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Mg2 L=Et2O Freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg 1.74265 -1.30456 0.0149 Mg -1.83428 -1.1366 0.21675 Cl -0.14379 -0.98819 -1.62898 Cl 0.0881 -0.70771 1.79917 C -3.29743 -2.61174 0.50732 H -3.8336 -2.51185 1.46274 H -4.0665 -2.62595 -0.27902 H -2.86432 -3.62131 0.51672 C 3.0707 -2.92577 -0.06995 O 2.73755 0.52166 -0.11154 O -2.72564 0.72964 0.03179 C 2.74005 1.58185 0.87765 H 2.87141 2.53708 0.35739 H 1.7435 1.56511 1.32289 C 3.80938 1.36621 1.93818 H 4.81437 1.33934 1.5062 H 3.77676 2.18619 2.66333 H 3.63692 0.42978 2.47578 C -4.16152 0.83943 0.21698 H -4.43081 0.01556 0.88118 H -4.37132 1.78129 0.73521 C -4.91362 0.73731 -1.10096 H -4.71936 -0.22643 -1.57918 H -5.98987 0.81725 -0.91519 H -4.63391 1.53479 -1.79602 C -2.04526 1.95972 -0.32185 H -1.15405 1.6464 -0.87044 H -2.68173 2.52262 -1.01327 C -1.68536 2.77907 0.90902 H -2.57462 3.10119 1.45962 H -1.05296 2.19598 1.58371 H -1.14011 3.67908 0.60448 C 3.6652 0.69301 -1.21478 H 4.5832 1.15028 -0.83035 H 3.91468 -0.31958 -1.54447 C 3.0517 1.50737 -2.34386 H 2.80416 2.52377 -2.02138 H 3.7654 1.58419 -3.17089 H 2.14124 1.02798 -2.7135 H 3.64209 -2.97394 -1.00872 H 3.81368 -2.9121 0.74078 H 2.55377 -3.89171 0.01092 Add virtual bond connecting atoms Cl4 and Mg1 Dist= 4.73D+00. Add virtual bond connecting atoms Cl3 and Mg2 Dist= 4.74D+00. Add virtual bond connecting atoms Mg2 and Cl4 Dist= 4.77D+00. Add virtual bond connecting atoms Cl3 and Mg1 Dist= 4.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5221 estimate D2E/DX2 ! ! R2 R(1,4) 2.5055 estimate D2E/DX2 ! ! R3 R(1,9) 2.0974 estimate D2E/DX2 ! ! R4 R(1,10) 2.0835 estimate D2E/DX2 ! ! R5 R(2,3) 2.5073 estimate D2E/DX2 ! ! R6 R(2,4) 2.5266 estimate D2E/DX2 ! ! R7 R(2,5) 2.0979 estimate D2E/DX2 ! ! R8 R(2,11) 2.0764 estimate D2E/DX2 ! ! R9 R(5,6) 1.1001 estimate D2E/DX2 ! ! R10 R(5,7) 1.1 estimate D2E/DX2 ! ! R11 R(5,8) 1.0986 estimate D2E/DX2 ! ! R12 R(9,40) 1.1 estimate D2E/DX2 ! ! R13 R(9,41) 1.0998 estimate D2E/DX2 ! ! R14 R(9,42) 1.0985 estimate D2E/DX2 ! ! R15 R(10,12) 1.45 estimate D2E/DX2 ! ! R16 R(10,33) 1.4516 estimate D2E/DX2 ! ! R17 R(11,19) 1.4519 estimate D2E/DX2 ! ! R18 R(11,26) 1.4495 estimate D2E/DX2 ! ! R19 R(12,13) 1.0956 estimate D2E/DX2 ! ! R20 R(12,14) 1.0916 estimate D2E/DX2 ! ! R21 R(12,15) 1.5214 estimate D2E/DX2 ! ! R22 R(15,16) 1.0942 estimate D2E/DX2 ! ! R23 R(15,17) 1.0951 estimate D2E/DX2 ! ! R24 R(15,18) 1.0935 estimate D2E/DX2 ! ! R25 R(19,20) 1.092 estimate D2E/DX2 ! ! R26 R(19,21) 1.0953 estimate D2E/DX2 ! ! R27 R(19,22) 1.5209 estimate D2E/DX2 ! ! R28 R(22,23) 1.0933 estimate D2E/DX2 ! ! R29 R(22,24) 1.0951 estimate D2E/DX2 ! ! R30 R(22,25) 1.0942 estimate D2E/DX2 ! ! R31 R(26,27) 1.0924 estimate D2E/DX2 ! ! R32 R(26,28) 1.0954 estimate D2E/DX2 ! ! R33 R(26,29) 1.5218 estimate D2E/DX2 ! ! R34 R(29,30) 1.0944 estimate D2E/DX2 ! ! R35 R(29,31) 1.0932 estimate D2E/DX2 ! ! R36 R(29,32) 1.0955 estimate D2E/DX2 ! ! R37 R(33,34) 1.0953 estimate D2E/DX2 ! ! R38 R(33,35) 1.0937 estimate D2E/DX2 ! ! R39 R(33,36) 1.5213 estimate D2E/DX2 ! ! R40 R(36,37) 1.0947 estimate D2E/DX2 ! ! R41 R(36,38) 1.0951 estimate D2E/DX2 ! ! R42 R(36,39) 1.0933 estimate D2E/DX2 ! ! A1 A(3,1,4) 86.5806 estimate D2E/DX2 ! ! A2 A(3,1,9) 122.9686 estimate D2E/DX2 ! ! A3 A(3,1,10) 101.9852 estimate D2E/DX2 ! ! A4 A(4,1,9) 129.1293 estimate D2E/DX2 ! ! A5 A(4,1,10) 98.6127 estimate D2E/DX2 ! ! A6 A(9,1,10) 111.8823 estimate D2E/DX2 ! ! A7 A(3,2,4) 86.446 estimate D2E/DX2 ! ! A8 A(3,2,5) 127.8653 estimate D2E/DX2 ! ! A9 A(3,2,11) 99.8261 estimate D2E/DX2 ! ! A10 A(4,2,5) 124.2814 estimate D2E/DX2 ! ! A11 A(4,2,11) 103.2877 estimate D2E/DX2 ! ! A12 A(5,2,11) 110.1768 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.9778 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.916 estimate D2E/DX2 ! ! A15 A(2,5,6) 113.3504 estimate D2E/DX2 ! ! A16 A(2,5,7) 113.4333 estimate D2E/DX2 ! ! A17 A(2,5,8) 111.8638 estimate D2E/DX2 ! ! A18 A(6,5,7) 106.3344 estimate D2E/DX2 ! ! A19 A(6,5,8) 105.5541 estimate D2E/DX2 ! ! A20 A(7,5,8) 105.657 estimate D2E/DX2 ! ! A21 A(1,9,40) 113.4066 estimate D2E/DX2 ! ! A22 A(1,9,41) 112.8504 estimate D2E/DX2 ! ! A23 A(1,9,42) 112.2546 estimate D2E/DX2 ! ! A24 A(40,9,41) 106.1849 estimate D2E/DX2 ! ! A25 A(40,9,42) 105.5898 estimate D2E/DX2 ! ! A26 A(41,9,42) 105.9361 estimate D2E/DX2 ! ! A27 A(1,10,12) 126.8918 estimate D2E/DX2 ! ! A28 A(1,10,33) 117.0494 estimate D2E/DX2 ! ! A29 A(12,10,33) 115.5364 estimate D2E/DX2 ! ! A30 A(2,11,19) 118.7589 estimate D2E/DX2 ! ! A31 A(2,11,26) 125.6587 estimate D2E/DX2 ! ! A32 A(19,11,26) 115.5402 estimate D2E/DX2 ! ! A33 A(10,12,13) 108.2842 estimate D2E/DX2 ! ! A34 A(10,12,14) 105.394 estimate D2E/DX2 ! ! A35 A(10,12,15) 111.9083 estimate D2E/DX2 ! ! A36 A(13,12,14) 108.4517 estimate D2E/DX2 ! ! A37 A(13,12,15) 111.7353 estimate D2E/DX2 ! ! A38 A(14,12,15) 110.8029 estimate D2E/DX2 ! ! A39 A(12,15,16) 111.9519 estimate D2E/DX2 ! ! A40 A(12,15,17) 109.5429 estimate D2E/DX2 ! ! A41 A(12,15,18) 110.6861 estimate D2E/DX2 ! ! A42 A(16,15,17) 107.8875 estimate D2E/DX2 ! ! A43 A(16,15,18) 108.5373 estimate D2E/DX2 ! ! A44 A(17,15,18) 108.1183 estimate D2E/DX2 ! ! A45 A(11,19,20) 105.3319 estimate D2E/DX2 ! ! A46 A(11,19,21) 108.3487 estimate D2E/DX2 ! ! A47 A(11,19,22) 111.9278 estimate D2E/DX2 ! ! A48 A(20,19,21) 108.286 estimate D2E/DX2 ! ! A49 A(20,19,22) 110.7616 estimate D2E/DX2 ! ! A50 A(21,19,22) 111.9022 estimate D2E/DX2 ! ! A51 A(19,22,23) 110.511 estimate D2E/DX2 ! ! A52 A(19,22,24) 109.5179 estimate D2E/DX2 ! ! A53 A(19,22,25) 112.0309 estimate D2E/DX2 ! ! A54 A(23,22,24) 108.2511 estimate D2E/DX2 ! ! A55 A(23,22,25) 108.6139 estimate D2E/DX2 ! ! A56 A(24,22,25) 107.8051 estimate D2E/DX2 ! ! A57 A(11,26,27) 105.1916 estimate D2E/DX2 ! ! A58 A(11,26,28) 108.5023 estimate D2E/DX2 ! ! A59 A(11,26,29) 111.7513 estimate D2E/DX2 ! ! A60 A(27,26,28) 107.7234 estimate D2E/DX2 ! ! A61 A(27,26,29) 111.5709 estimate D2E/DX2 ! ! A62 A(28,26,29) 111.7928 estimate D2E/DX2 ! ! A63 A(26,29,30) 111.9149 estimate D2E/DX2 ! ! A64 A(26,29,31) 110.4145 estimate D2E/DX2 ! ! A65 A(26,29,32) 109.5845 estimate D2E/DX2 ! ! A66 A(30,29,31) 108.4539 estimate D2E/DX2 ! ! A67 A(30,29,32) 107.6064 estimate D2E/DX2 ! ! A68 A(31,29,32) 108.7746 estimate D2E/DX2 ! ! A69 A(10,33,34) 108.5514 estimate D2E/DX2 ! ! A70 A(10,33,35) 105.4019 estimate D2E/DX2 ! ! A71 A(10,33,36) 111.6875 estimate D2E/DX2 ! ! A72 A(34,33,35) 107.5264 estimate D2E/DX2 ! ! A73 A(34,33,36) 112.0248 estimate D2E/DX2 ! ! A74 A(35,33,36) 111.3372 estimate D2E/DX2 ! ! A75 A(33,36,37) 111.6899 estimate D2E/DX2 ! ! A76 A(33,36,38) 109.5862 estimate D2E/DX2 ! ! A77 A(33,36,39) 110.6109 estimate D2E/DX2 ! ! A78 A(37,36,38) 107.7413 estimate D2E/DX2 ! ! A79 A(37,36,39) 108.5663 estimate D2E/DX2 ! ! A80 A(38,36,39) 108.5503 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -17.0178 estimate D2E/DX2 ! ! D2 D(9,1,3,2) 118.6079 estimate D2E/DX2 ! ! D3 D(10,1,3,2) -115.105 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 16.8837 estimate D2E/DX2 ! ! D5 D(9,1,4,2) -113.9718 estimate D2E/DX2 ! ! D6 D(10,1,4,2) 118.4998 estimate D2E/DX2 ! ! D7 D(3,1,9,40) 60.562 estimate D2E/DX2 ! ! D8 D(3,1,9,41) -178.6401 estimate D2E/DX2 ! ! D9 D(3,1,9,42) -59.0123 estimate D2E/DX2 ! ! D10 D(4,1,9,40) 176.413 estimate D2E/DX2 ! ! D11 D(4,1,9,41) -62.7891 estimate D2E/DX2 ! ! D12 D(4,1,9,42) 56.8387 estimate D2E/DX2 ! ! D13 D(10,1,9,40) -61.2578 estimate D2E/DX2 ! ! D14 D(10,1,9,41) 59.5401 estimate D2E/DX2 ! ! D15 D(10,1,9,42) 179.168 estimate D2E/DX2 ! ! D16 D(3,1,10,12) 107.064 estimate D2E/DX2 ! ! D17 D(3,1,10,33) -81.643 estimate D2E/DX2 ! ! D18 D(4,1,10,12) 18.7553 estimate D2E/DX2 ! ! D19 D(4,1,10,33) -169.9516 estimate D2E/DX2 ! ! D20 D(9,1,10,12) -119.7192 estimate D2E/DX2 ! ! D21 D(9,1,10,33) 51.5739 estimate D2E/DX2 ! ! D22 D(4,2,3,1) 16.8739 estimate D2E/DX2 ! ! D23 D(5,2,3,1) -114.9282 estimate D2E/DX2 ! ! D24 D(11,2,3,1) 119.7566 estimate D2E/DX2 ! ! D25 D(3,2,4,1) -16.9891 estimate D2E/DX2 ! ! D26 D(5,2,4,1) 117.5944 estimate D2E/DX2 ! ! D27 D(11,2,4,1) -116.2554 estimate D2E/DX2 ! ! D28 D(3,2,5,6) 172.9102 estimate D2E/DX2 ! ! D29 D(3,2,5,7) -65.6914 estimate D2E/DX2 ! ! D30 D(3,2,5,8) 53.7053 estimate D2E/DX2 ! ! D31 D(4,2,5,6) 57.1263 estimate D2E/DX2 ! ! D32 D(4,2,5,7) 178.5247 estimate D2E/DX2 ! ! D33 D(4,2,5,8) -62.0786 estimate D2E/DX2 ! ! D34 D(11,2,5,6) -66.0245 estimate D2E/DX2 ! ! D35 D(11,2,5,7) 55.3739 estimate D2E/DX2 ! ! D36 D(11,2,5,8) 174.7706 estimate D2E/DX2 ! ! D37 D(3,2,11,19) 141.2961 estimate D2E/DX2 ! ! D38 D(3,2,11,26) -36.2307 estimate D2E/DX2 ! ! D39 D(4,2,11,19) -130.0642 estimate D2E/DX2 ! ! D40 D(4,2,11,26) 52.409 estimate D2E/DX2 ! ! D41 D(5,2,11,19) 4.634 estimate D2E/DX2 ! ! D42 D(5,2,11,26) -172.8927 estimate D2E/DX2 ! ! D43 D(1,10,12,13) -150.6533 estimate D2E/DX2 ! ! D44 D(1,10,12,14) -34.759 estimate D2E/DX2 ! ! D45 D(1,10,12,15) 85.7566 estimate D2E/DX2 ! ! D46 D(33,10,12,13) 37.9399 estimate D2E/DX2 ! ! D47 D(33,10,12,14) 153.8342 estimate D2E/DX2 ! ! D48 D(33,10,12,15) -85.6502 estimate D2E/DX2 ! ! D49 D(1,10,33,34) -135.3041 estimate D2E/DX2 ! ! D50 D(1,10,33,35) -20.3474 estimate D2E/DX2 ! ! D51 D(1,10,33,36) 100.6982 estimate D2E/DX2 ! ! D52 D(12,10,33,34) 36.9848 estimate D2E/DX2 ! ! D53 D(12,10,33,35) 151.9415 estimate D2E/DX2 ! ! D54 D(12,10,33,36) -87.0129 estimate D2E/DX2 ! ! D55 D(2,11,19,20) 26.951 estimate D2E/DX2 ! ! D56 D(2,11,19,21) 142.6534 estimate D2E/DX2 ! ! D57 D(2,11,19,22) -93.4864 estimate D2E/DX2 ! ! D58 D(26,11,19,20) -155.276 estimate D2E/DX2 ! ! D59 D(26,11,19,21) -39.5736 estimate D2E/DX2 ! ! D60 D(26,11,19,22) 84.2866 estimate D2E/DX2 ! ! D61 D(2,11,26,27) 24.0537 estimate D2E/DX2 ! ! D62 D(2,11,26,28) 139.1099 estimate D2E/DX2 ! ! D63 D(2,11,26,29) -97.1785 estimate D2E/DX2 ! ! D64 D(19,11,26,27) -153.5433 estimate D2E/DX2 ! ! D65 D(19,11,26,28) -38.4871 estimate D2E/DX2 ! ! D66 D(19,11,26,29) 85.2244 estimate D2E/DX2 ! ! D67 D(10,12,15,16) 60.3908 estimate D2E/DX2 ! ! D68 D(10,12,15,17) -179.9744 estimate D2E/DX2 ! ! D69 D(10,12,15,18) -60.8465 estimate D2E/DX2 ! ! D70 D(13,12,15,16) -61.2343 estimate D2E/DX2 ! ! D71 D(13,12,15,17) 58.4004 estimate D2E/DX2 ! ! D72 D(13,12,15,18) 177.5283 estimate D2E/DX2 ! ! D73 D(14,12,15,16) 177.7046 estimate D2E/DX2 ! ! D74 D(14,12,15,17) -62.6606 estimate D2E/DX2 ! ! D75 D(14,12,15,18) 56.4672 estimate D2E/DX2 ! ! D76 D(11,19,22,23) 60.4109 estimate D2E/DX2 ! ! D77 D(11,19,22,24) 179.5791 estimate D2E/DX2 ! ! D78 D(11,19,22,25) -60.8557 estimate D2E/DX2 ! ! D79 D(20,19,22,23) -56.8109 estimate D2E/DX2 ! ! D80 D(20,19,22,24) 62.3573 estimate D2E/DX2 ! ! D81 D(20,19,22,25) -178.0774 estimate D2E/DX2 ! ! D82 D(21,19,22,23) -177.746 estimate D2E/DX2 ! ! D83 D(21,19,22,24) -58.5778 estimate D2E/DX2 ! ! D84 D(21,19,22,25) 60.9875 estimate D2E/DX2 ! ! D85 D(11,26,29,30) -62.8899 estimate D2E/DX2 ! ! D86 D(11,26,29,31) 58.0268 estimate D2E/DX2 ! ! D87 D(11,26,29,32) 177.823 estimate D2E/DX2 ! ! D88 D(27,26,29,30) 179.6508 estimate D2E/DX2 ! ! D89 D(27,26,29,31) -59.4325 estimate D2E/DX2 ! ! D90 D(27,26,29,32) 60.3637 estimate D2E/DX2 ! ! D91 D(28,26,29,30) 58.9462 estimate D2E/DX2 ! ! D92 D(28,26,29,31) 179.8629 estimate D2E/DX2 ! ! D93 D(28,26,29,32) -60.3409 estimate D2E/DX2 ! ! D94 D(10,33,36,37) 62.7465 estimate D2E/DX2 ! ! D95 D(10,33,36,38) -177.9392 estimate D2E/DX2 ! ! D96 D(10,33,36,39) -58.2967 estimate D2E/DX2 ! ! D97 D(34,33,36,37) -59.2743 estimate D2E/DX2 ! ! D98 D(34,33,36,38) 60.04 estimate D2E/DX2 ! ! D99 D(34,33,36,39) 179.6825 estimate D2E/DX2 ! ! D100 D(35,33,36,37) -179.7238 estimate D2E/DX2 ! ! D101 D(35,33,36,38) -60.4095 estimate D2E/DX2 ! ! D102 D(35,33,36,39) 59.233 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742647 -1.304557 0.014898 2 12 0 -1.834281 -1.136596 0.216745 3 17 0 -0.143789 -0.988190 -1.628979 4 17 0 0.088098 -0.707706 1.799173 5 6 0 -3.297425 -2.611739 0.507321 6 1 0 -3.833599 -2.511853 1.462735 7 1 0 -4.066496 -2.625952 -0.279019 8 1 0 -2.864317 -3.621311 0.516723 9 6 0 3.070697 -2.925773 -0.069951 10 8 0 2.737545 0.521662 -0.111543 11 8 0 -2.725635 0.729638 0.031785 12 6 0 2.740052 1.581851 0.877654 13 1 0 2.871408 2.537080 0.357392 14 1 0 1.743504 1.565105 1.322893 15 6 0 3.809377 1.366205 1.938179 16 1 0 4.814373 1.339339 1.506202 17 1 0 3.776759 2.186188 2.663331 18 1 0 3.636918 0.429778 2.475779 19 6 0 -4.161521 0.839425 0.216984 20 1 0 -4.430805 0.015560 0.881176 21 1 0 -4.371321 1.781290 0.735211 22 6 0 -4.913615 0.737305 -1.100959 23 1 0 -4.719363 -0.226429 -1.579180 24 1 0 -5.989871 0.817247 -0.915187 25 1 0 -4.633906 1.534788 -1.796017 26 6 0 -2.045263 1.959721 -0.321854 27 1 0 -1.154046 1.646397 -0.870439 28 1 0 -2.681726 2.522620 -1.013267 29 6 0 -1.685360 2.779070 0.909018 30 1 0 -2.574623 3.101194 1.459618 31 1 0 -1.052955 2.195979 1.583707 32 1 0 -1.140110 3.679082 0.604476 33 6 0 3.665200 0.693006 -1.214781 34 1 0 4.583199 1.150281 -0.830351 35 1 0 3.914678 -0.319577 -1.544471 36 6 0 3.051699 1.507374 -2.343856 37 1 0 2.804161 2.523767 -2.021380 38 1 0 3.765402 1.584188 -3.170893 39 1 0 2.141239 1.027979 -2.713498 40 1 0 3.642086 -2.973938 -1.008718 41 1 0 3.813682 -2.912095 0.740784 42 1 0 2.553768 -3.891711 0.010924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586554 0.000000 3 Cl 2.522114 2.507286 0.000000 4 Cl 2.505474 2.526572 3.447415 0.000000 5 C 5.230060 2.097921 4.140665 4.093408 0.000000 6 H 5.886282 2.727837 5.049252 4.329878 1.100125 7 H 5.964781 2.728873 4.460077 5.025853 1.100001 8 H 5.181052 2.706431 4.351854 4.341719 1.098593 9 C 2.097441 5.228973 4.064199 4.160450 6.401940 10 O 2.083479 4.874340 3.589478 3.490236 6.828035 11 O 4.909560 2.076428 3.517812 3.620319 3.423139 12 C 3.173408 5.362022 4.604873 3.622724 7.360331 13 H 4.018654 5.971531 5.046247 4.511561 8.036623 14 H 3.153698 4.617716 4.335290 2.851821 6.597132 15 C 3.886303 6.409230 5.821968 4.262434 8.269101 16 H 4.318527 7.210933 6.311111 5.158866 9.077998 17 H 4.830850 6.964944 6.623541 4.767348 8.815473 18 H 3.556981 6.122972 5.757900 3.787584 7.823731 19 C 6.284640 3.052983 4.784342 4.791263 3.569522 20 H 6.372178 2.917339 5.068224 4.667581 2.885657 21 H 6.886357 3.901210 5.579556 5.216659 4.528122 22 C 7.051252 3.837987 5.099743 5.959526 4.051510 23 H 6.742479 3.518160 4.638819 5.895471 3.473485 24 H 8.072109 4.729450 6.160014 6.828978 4.585928 25 H 7.211222 4.361812 5.153103 6.344406 4.928005 26 C 5.011704 3.149886 3.743576 4.020591 4.811828 27 H 4.228804 3.064268 2.921823 3.769821 4.962259 28 H 5.939653 3.952335 4.375616 5.100662 5.390076 29 C 5.406172 3.979178 4.796886 4.011874 5.641005 30 H 6.335351 4.477913 5.671988 4.659732 5.836687 31 H 4.746610 3.685799 4.613769 3.127269 5.413908 32 H 5.787447 4.880877 5.269194 4.709533 6.651156 33 C 3.032916 5.970008 4.184062 4.882783 7.897159 34 H 3.848300 6.892769 5.249312 5.529235 8.834387 35 H 2.849480 6.067943 4.114042 5.096402 7.840809 36 C 3.896703 6.117193 4.117042 5.554656 8.087501 37 H 4.464225 6.318434 4.601981 5.693509 8.366427 38 H 4.752436 7.087680 4.927109 6.593701 9.001033 39 H 3.611612 5.392260 3.234574 5.252827 7.293853 40 H 2.728093 5.904929 4.319811 5.064671 7.112410 41 H 2.720345 5.943610 4.997876 4.456399 7.121275 42 H 2.711328 5.185364 4.289118 4.406274 6.010091 6 7 8 9 10 6 H 0.000000 7 H 1.760956 0.000000 8 H 1.750812 1.751907 0.000000 9 C 7.084473 7.146546 6.004361 0.000000 10 O 7.406787 7.498700 6.995699 3.463745 0.000000 11 O 3.712474 3.626912 4.380086 6.853455 5.469016 12 C 7.766184 8.085332 7.655855 4.618003 1.450006 13 H 8.465851 8.671588 8.417227 5.483165 2.073579 14 H 6.909792 7.340789 6.984328 4.885636 2.033346 15 C 8.583732 9.103991 8.451866 4.795760 2.462405 16 H 9.466836 9.888396 9.195075 4.869892 2.756612 17 H 9.023889 9.660785 9.079585 5.839649 3.398608 18 H 8.092470 8.733212 7.906660 4.249832 2.740721 19 C 3.590333 3.501983 4.655185 8.158678 6.914189 20 H 2.661331 2.907982 3.976624 8.113484 7.254438 21 H 4.387427 4.532699 5.613100 8.842418 7.269087 22 C 4.277381 3.564364 5.080753 8.844793 7.717882 23 H 3.906531 2.806130 4.399912 8.381483 7.636693 24 H 4.624600 3.994959 5.614290 9.839640 8.769322 25 H 5.256925 4.464862 5.921619 9.068452 7.629034 26 C 5.135940 5.011548 5.702804 7.078457 4.998750 27 H 5.469438 5.204336 5.709465 6.276462 4.121339 28 H 5.727418 5.381868 6.334201 7.979048 5.846831 29 C 5.737194 6.024575 6.519871 7.491575 5.069470 30 H 5.752506 6.168366 6.794487 8.398425 6.110782 31 H 5.469031 5.983494 6.185495 6.780224 4.477175 32 H 6.805819 7.006979 7.501755 7.861925 5.051553 33 C 8.583251 8.465829 8.015362 3.841827 1.451564 34 H 9.461076 9.454159 8.946966 4.413625 2.078048 35 H 8.595648 8.403563 7.816952 3.111072 2.036322 36 C 8.834684 8.486262 8.335800 4.982349 2.460395 37 H 9.030857 8.761356 8.737024 5.794532 2.767732 38 H 9.797595 9.350232 9.200484 5.517083 3.397804 39 H 8.103704 7.603543 7.556839 4.846069 2.717003 40 H 7.887171 7.750857 6.714115 1.100040 3.720529 41 H 7.691704 7.951043 6.719290 1.099775 3.698002 42 H 6.694044 6.746414 5.448357 1.098541 4.418895 11 12 13 14 15 11 O 0.000000 12 C 5.596025 0.000000 13 H 5.890650 1.095623 0.000000 14 H 4.726327 1.091616 1.774569 0.000000 15 C 6.837100 1.521405 2.179363 2.164710 0.000000 16 H 7.706968 2.180984 2.555281 3.084608 1.094232 17 H 7.164335 2.151424 2.502027 2.513293 1.095117 18 H 6.822397 2.164635 3.084524 2.490608 1.093458 19 C 1.451937 6.972761 7.236286 6.051361 8.171611 20 H 2.034448 7.339923 7.743044 6.381089 8.416775 21 H 2.075828 7.115595 7.291851 6.146803 8.279085 22 C 2.463823 7.950270 8.122349 7.132850 9.258643 23 H 2.735731 8.059081 8.307051 7.307549 9.362035 24 H 3.399951 8.944856 9.115895 8.085381 10.220974 25 H 2.762359 7.843850 7.872198 7.099287 9.233724 26 C 1.449507 4.947812 4.996836 4.149177 6.303715 27 H 2.030849 4.268957 4.301763 3.634984 5.709852 28 H 2.075776 5.818617 5.719809 5.094815 7.223763 29 C 2.460057 4.584603 4.596410 3.660889 5.766064 30 H 2.772326 5.558134 5.585014 4.585246 6.632847 31 H 2.712282 3.906733 4.125630 2.878578 4.945346 32 H 3.397217 4.419124 4.178217 3.646951 5.623663 33 C 6.511378 2.454430 2.549989 3.300494 3.227250 34 H 7.371518 2.549652 2.502833 3.587814 2.882739 35 H 6.905012 3.295734 3.586919 4.060517 3.870633 36 C 6.294929 3.237406 2.896470 3.893553 4.350842 37 H 6.165471 3.048887 2.379760 3.637058 4.246000 38 H 7.288413 4.176372 3.762449 4.927733 5.113909 39 H 5.595717 3.682625 3.498699 4.091351 4.953300 40 H 7.439556 5.012712 5.729880 5.444624 5.248717 41 H 7.518482 4.622442 5.543318 4.966871 4.442705 42 H 7.016366 5.544890 6.445951 5.670505 5.739037 16 17 18 19 20 16 H 0.000000 17 H 1.769956 0.000000 18 H 1.775889 1.771922 0.000000 19 C 9.081777 8.415145 8.129306 0.000000 20 H 9.360361 8.674780 8.234227 1.091979 0.000000 21 H 9.228582 8.382887 8.305905 1.095301 1.772751 22 C 10.089276 9.580801 9.273578 1.520871 2.163996 23 H 10.142156 9.798148 9.311323 2.161813 2.489011 24 H 11.084557 10.491275 10.213905 2.150620 2.510042 25 H 10.010636 9.541981 9.374210 2.181479 3.084909 26 C 7.126098 6.546645 6.515724 2.454375 3.304218 27 H 6.431542 6.090299 5.969143 3.298272 4.057701 28 H 7.996210 7.439260 7.515231 2.556649 3.596323 29 C 6.684010 5.767484 6.024994 3.220638 3.895540 30 H 7.596286 6.528875 6.837564 3.029519 3.647073 31 H 5.930040 4.948921 5.090203 3.656686 4.081378 32 H 6.460911 5.535632 6.072870 4.164460 4.932203 33 C 3.023589 4.157137 3.700044 7.957949 8.390308 34 H 2.355560 3.732193 3.513555 8.812699 9.244955 35 H 3.587208 4.899334 4.098914 8.346916 8.697308 36 C 4.237712 5.104745 4.973186 7.683398 8.283369 37 H 4.229380 4.796501 5.030180 7.507863 8.189058 38 H 4.799532 5.865211 5.764900 8.652658 9.276727 39 H 5.004844 5.738176 5.433553 6.953277 7.558997 40 H 5.128688 6.334744 4.871040 8.771566 8.813647 41 H 4.434178 5.448857 3.769558 8.829050 8.749997 42 H 5.891526 6.743280 5.091561 8.217129 8.050364 21 22 23 24 25 21 H 0.000000 22 C 2.180713 0.000000 23 H 3.083581 1.093258 0.000000 24 H 2.504575 1.095093 1.773228 0.000000 25 H 2.556722 1.094222 1.776572 1.769002 0.000000 26 C 2.561205 3.213837 3.675722 4.149364 3.009119 27 H 3.598217 3.874783 4.089166 4.906597 3.602579 28 H 2.541943 2.859435 3.468356 3.723136 2.323686 29 C 2.870568 4.316300 4.942603 5.070038 4.190391 30 H 2.344149 4.197072 4.990719 4.745528 4.158537 31 H 3.450140 4.923399 5.414283 5.702501 4.968191 32 H 3.749591 5.079557 5.729958 5.832637 4.750471 33 C 8.341013 8.579684 8.442692 9.660517 8.361913 34 H 9.112222 9.509640 9.433649 10.578654 9.275526 35 H 8.846941 8.902385 8.634613 9.989417 8.751013 36 C 8.040952 8.098397 7.998763 9.179725 7.705154 37 H 7.722539 7.975129 8.022626 9.026122 7.506911 38 H 9.027888 8.962543 8.820608 10.042000 8.511234 39 H 7.407733 7.242633 7.065980 8.330263 6.855743 40 H 9.479883 9.326406 8.819754 10.351639 9.457298 41 H 9.435156 9.637212 9.241639 10.618846 9.877847 42 H 8.981336 8.855839 8.298262 9.799272 9.185564 26 27 28 29 30 26 C 0.000000 27 H 1.092422 0.000000 28 H 1.095442 1.766911 0.000000 29 C 1.521811 2.175249 2.180296 0.000000 30 H 2.181015 3.092513 2.541924 1.094401 0.000000 31 H 2.161401 2.516961 3.082834 1.093223 1.774904 32 H 2.152578 2.511449 2.516163 1.095475 1.767215 33 C 5.917032 4.924699 6.608446 6.122963 7.203275 34 H 6.697034 5.758795 7.395668 6.706205 7.764305 35 H 6.496991 5.478260 7.202278 6.854316 7.926995 36 C 5.502012 4.458540 5.972717 5.885417 6.975828 37 H 5.169473 4.214481 5.577746 5.367328 6.432891 38 H 6.482428 5.431107 6.863051 6.912613 7.996178 39 H 4.910693 3.825991 5.327826 5.552639 6.629666 40 H 7.560338 6.661043 8.378709 8.071957 9.035894 41 H 7.693571 6.932114 8.648881 7.915625 8.802659 42 H 7.449905 6.722747 8.342842 7.954627 8.792032 31 32 33 34 35 31 H 0.000000 32 H 1.779349 0.000000 33 C 5.687833 5.942840 0.000000 34 H 6.219919 6.419488 1.095267 0.000000 35 H 6.386775 6.793977 1.093736 1.765608 0.000000 36 C 5.722597 5.565990 1.521312 2.182591 2.172901 37 H 5.289749 4.877207 2.177998 2.543618 3.089546 38 H 6.796843 6.534986 2.151888 2.516983 2.508357 39 H 5.480244 5.366987 2.163520 3.086158 2.515476 40 H 7.449303 8.350717 3.672802 4.233992 2.721575 41 H 7.105427 8.246348 4.104027 4.423067 3.457418 42 H 7.248591 8.444758 4.874142 5.499820 4.126920 36 37 38 39 40 36 C 0.000000 37 H 1.094678 0.000000 38 H 1.095108 1.768664 0.000000 39 H 1.093340 1.776478 1.776650 0.000000 40 H 4.713100 5.652642 5.046456 4.601538 0.000000 41 H 5.443099 6.180395 5.959875 5.500301 1.758985 42 H 5.911264 6.734338 6.448061 5.638795 1.751118 41 42 41 H 0.000000 42 H 1.754915 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 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 12 0 1.742647 1.304557 -0.014898 2 12 0 -1.834281 1.136596 -0.216745 3 17 0 -0.143789 0.988190 1.628979 4 17 0 0.088098 0.707706 -1.799173 5 6 0 -3.297425 2.611739 -0.507321 6 1 0 -3.833599 2.511853 -1.462735 7 1 0 -4.066496 2.625952 0.279019 8 1 0 -2.864317 3.621311 -0.516723 9 6 0 3.070697 2.925773 0.069951 10 8 0 2.737545 -0.521662 0.111543 11 8 0 -2.725635 -0.729638 -0.031785 12 6 0 2.740052 -1.581851 -0.877654 13 1 0 2.871408 -2.537080 -0.357392 14 1 0 1.743504 -1.565105 -1.322893 15 6 0 3.809377 -1.366205 -1.938179 16 1 0 4.814373 -1.339339 -1.506202 17 1 0 3.776759 -2.186188 -2.663331 18 1 0 3.636918 -0.429778 -2.475779 19 6 0 -4.161521 -0.839425 -0.216984 20 1 0 -4.430805 -0.015560 -0.881176 21 1 0 -4.371321 -1.781290 -0.735211 22 6 0 -4.913615 -0.737305 1.100959 23 1 0 -4.719363 0.226429 1.579180 24 1 0 -5.989871 -0.817247 0.915187 25 1 0 -4.633906 -1.534788 1.796017 26 6 0 -2.045263 -1.959721 0.321854 27 1 0 -1.154046 -1.646397 0.870439 28 1 0 -2.681726 -2.522620 1.013267 29 6 0 -1.685360 -2.779070 -0.909018 30 1 0 -2.574623 -3.101194 -1.459618 31 1 0 -1.052955 -2.195979 -1.583707 32 1 0 -1.140110 -3.679082 -0.604476 33 6 0 3.665200 -0.693006 1.214781 34 1 0 4.583199 -1.150281 0.830351 35 1 0 3.914678 0.319577 1.544471 36 6 0 3.051699 -1.507374 2.343856 37 1 0 2.804161 -2.523767 2.021380 38 1 0 3.765402 -1.584188 3.170893 39 1 0 2.141239 -1.027979 2.713498 40 1 0 3.642086 2.973938 1.008718 41 1 0 3.813682 2.912095 -0.740784 42 1 0 2.553768 3.891711 -0.010924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490781 0.1998400 0.1816184 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 2 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 36 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 38 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 39 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 40 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 41 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 42 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2363485193 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977838. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920604 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0426 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20249 -19.20180 -10.26182 -10.26079 -10.25979 Alpha occ. eigenvalues -- -10.25940 -10.19545 -10.19543 -10.19451 -10.19360 Alpha occ. eigenvalues -- -10.09832 -10.09716 -1.07244 -1.07143 -0.79984 Alpha occ. eigenvalues -- -0.79854 -0.76274 -0.75879 -0.75831 -0.75058 Alpha occ. eigenvalues -- -0.67156 -0.67117 -0.61777 -0.61604 -0.61361 Alpha occ. eigenvalues -- -0.61195 -0.53003 -0.52886 -0.52622 -0.52502 Alpha occ. eigenvalues -- -0.46611 -0.46426 -0.45027 -0.44959 -0.44006 Alpha occ. eigenvalues -- -0.43949 -0.40986 -0.40925 -0.40347 -0.40146 Alpha occ. eigenvalues -- -0.39747 -0.39714 -0.37751 -0.37644 -0.36150 Alpha occ. eigenvalues -- -0.35826 -0.34083 -0.33470 -0.33305 -0.33110 Alpha occ. eigenvalues -- -0.32981 -0.32726 -0.31822 -0.30702 -0.30413 Alpha occ. eigenvalues -- -0.29731 -0.29044 -0.28045 -0.21233 -0.20946 Alpha virt. eigenvalues -- 0.02344 0.04083 0.04282 0.05269 0.06296 Alpha virt. eigenvalues -- 0.06992 0.07208 0.08004 0.08102 0.09502 Alpha virt. eigenvalues -- 0.10522 0.11054 0.11560 0.13167 0.13283 Alpha virt. eigenvalues -- 0.13799 0.13978 0.14512 0.14637 0.14816 Alpha virt. eigenvalues -- 0.15089 0.15592 0.16355 0.16855 0.17021 Alpha virt. eigenvalues -- 0.18110 0.19068 0.19136 0.19766 0.20046 Alpha virt. eigenvalues -- 0.20435 0.20649 0.21071 0.21926 0.22250 Alpha virt. eigenvalues -- 0.22573 0.22962 0.23347 0.23853 0.23990 Alpha virt. eigenvalues -- 0.26222 0.27462 0.27852 0.28475 0.30902 Alpha virt. eigenvalues -- 0.32854 0.36053 0.39045 0.47696 0.48796 Alpha virt. eigenvalues -- 0.49340 0.49710 0.50956 0.52764 0.52927 Alpha virt. eigenvalues -- 0.53274 0.53865 0.54645 0.55647 0.56047 Alpha virt. eigenvalues -- 0.56493 0.57820 0.58237 0.59947 0.63559 Alpha virt. eigenvalues -- 0.64208 0.64968 0.65095 0.65641 0.65921 Alpha virt. eigenvalues -- 0.66484 0.68112 0.68243 0.69899 0.71163 Alpha virt. eigenvalues -- 0.72829 0.74369 0.75452 0.76230 0.77199 Alpha virt. eigenvalues -- 0.78887 0.81177 0.82193 0.83408 0.84516 Alpha virt. eigenvalues -- 0.84914 0.85605 0.86174 0.86997 0.87760 Alpha virt. eigenvalues -- 0.87963 0.88163 0.88690 0.89832 0.90432 Alpha virt. eigenvalues -- 0.91734 0.92593 0.93065 0.93680 0.94103 Alpha virt. eigenvalues -- 0.94536 0.95567 0.96015 0.96812 0.98333 Alpha virt. eigenvalues -- 0.98854 0.99809 1.00619 1.01683 1.02836 Alpha virt. eigenvalues -- 1.04696 1.04974 1.06463 1.08143 1.10252 Alpha virt. eigenvalues -- 1.11193 1.12080 1.13874 1.19134 1.22466 Alpha virt. eigenvalues -- 1.23752 1.24881 1.25888 1.26509 1.29853 Alpha virt. eigenvalues -- 1.34072 1.35455 1.36985 1.44858 1.46774 Alpha virt. eigenvalues -- 1.49251 1.50532 1.51713 1.52557 1.57393 Alpha virt. eigenvalues -- 1.57829 1.59347 1.59386 1.61398 1.62505 Alpha virt. eigenvalues -- 1.63075 1.63475 1.65299 1.65696 1.65860 Alpha virt. eigenvalues -- 1.66489 1.75755 1.76017 1.80536 1.81162 Alpha virt. eigenvalues -- 1.83574 1.83844 1.85097 1.85601 1.90225 Alpha virt. eigenvalues -- 1.90704 1.91970 1.92376 1.96151 1.96273 Alpha virt. eigenvalues -- 2.01303 2.01768 2.02675 2.02782 2.02843 Alpha virt. eigenvalues -- 2.02936 2.03285 2.04006 2.04785 2.05107 Alpha virt. eigenvalues -- 2.06538 2.07135 2.10845 2.10908 2.11118 Alpha virt. eigenvalues -- 2.11190 2.11304 2.11560 2.15152 2.15324 Alpha virt. eigenvalues -- 2.15657 2.16979 2.17428 2.17840 2.18110 Alpha virt. eigenvalues -- 2.19550 2.23219 2.23656 2.24021 2.24418 Alpha virt. eigenvalues -- 2.27284 2.27856 2.30352 2.30628 2.32463 Alpha virt. eigenvalues -- 2.32737 2.33185 2.33779 2.34395 2.34558 Alpha virt. eigenvalues -- 2.40608 2.41278 2.41391 2.41566 2.46214 Alpha virt. eigenvalues -- 2.46480 2.57208 2.57272 2.60099 2.60393 Alpha virt. eigenvalues -- 2.65925 2.66062 2.66297 2.66635 2.70234 Alpha virt. eigenvalues -- 2.70409 2.73946 2.74507 2.74866 2.75076 Alpha virt. eigenvalues -- 2.76364 2.76589 2.78718 2.78920 2.80522 Alpha virt. eigenvalues -- 2.80724 2.84537 2.84589 2.85565 2.85580 Alpha virt. eigenvalues -- 2.85754 2.85921 2.86263 2.86714 2.88246 Alpha virt. eigenvalues -- 2.88581 2.90293 2.90499 2.95890 2.96516 Alpha virt. eigenvalues -- 3.17281 3.17866 3.19079 3.19657 3.21989 Alpha virt. eigenvalues -- 3.23113 3.26751 3.27673 3.29627 3.30385 Alpha virt. eigenvalues -- 3.38161 3.38342 3.38826 3.38945 3.44122 Alpha virt. eigenvalues -- 3.44370 3.45671 3.46031 3.48152 3.48659 Alpha virt. eigenvalues -- 3.48778 3.49967 3.50650 3.51210 3.51348 Alpha virt. eigenvalues -- 3.51847 5.14579 5.67147 7.06793 9.82734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.465731 -0.021168 0.142043 0.145621 -0.002630 0.000495 2 Mg -0.021168 0.449856 0.147199 0.135584 0.337286 -0.009895 3 Cl 0.142043 0.147199 7.293976 -0.030123 -0.002849 0.000014 4 Cl 0.145621 0.135584 -0.030123 7.304778 -0.003489 -0.000133 5 C -0.002630 0.337286 -0.002849 -0.003489 5.303608 0.369110 6 H 0.000495 -0.009895 0.000014 -0.000133 0.369110 0.612286 7 H 0.000696 -0.010037 -0.000087 0.000019 0.368012 -0.034576 8 H -0.001889 -0.012736 -0.000105 -0.000101 0.373168 -0.028365 9 C 0.344813 -0.001178 -0.004016 -0.002611 0.000000 0.000000 10 O 0.085702 -0.001234 -0.004011 -0.004230 0.000000 0.000000 11 O -0.000968 0.080610 -0.003860 -0.003503 -0.006621 0.000121 12 C -0.009687 -0.000151 -0.000058 -0.004524 0.000000 0.000000 13 H 0.001525 0.000255 -0.000019 0.000191 0.000000 0.000000 14 H -0.006485 0.001929 -0.000087 0.010085 0.000000 0.000000 15 C 0.003052 -0.000426 -0.000002 -0.000612 0.000000 0.000000 16 H 0.000136 0.000060 0.000000 0.000001 0.000000 0.000000 17 H -0.000578 -0.000016 0.000000 -0.000005 0.000000 0.000000 18 H 0.005196 0.000146 -0.000002 0.001032 0.000000 0.000000 19 C 0.000088 -0.010118 -0.000024 0.000001 -0.001341 -0.001024 20 H 0.000053 0.002378 -0.000009 -0.000050 0.004967 0.000876 21 H -0.000045 0.003164 -0.000006 -0.000006 0.000102 -0.000011 22 C -0.000045 -0.000643 0.000005 -0.000003 -0.001191 0.000069 23 H 0.000025 0.007307 -0.000080 -0.000001 0.001243 -0.000137 24 H 0.000004 -0.000160 0.000000 0.000000 0.000009 -0.000009 25 H -0.000018 -0.000062 -0.000002 0.000000 0.000004 0.000000 26 C 0.000218 -0.010538 -0.005480 0.001277 0.000127 -0.000004 27 H 0.002109 -0.002892 0.010749 -0.000516 0.000015 0.000001 28 H -0.000259 0.003268 0.000059 0.000006 -0.000009 0.000000 29 C 0.000567 -0.000557 0.000075 -0.003468 -0.000009 0.000000 30 H -0.000114 0.000129 -0.000003 0.000043 0.000000 0.000000 31 H 0.000054 0.004217 -0.000043 0.007110 -0.000006 0.000000 32 H 0.000057 -0.000336 -0.000002 0.000031 0.000000 0.000000 33 C -0.012432 -0.000028 0.000386 0.000070 0.000000 0.000000 34 H 0.000711 -0.000045 -0.000006 -0.000006 0.000000 0.000000 35 H 0.000960 0.000015 -0.000367 0.000005 0.000000 0.000000 36 C 0.002154 -0.000044 -0.002105 -0.000008 0.000000 0.000000 37 H -0.000748 0.000089 0.000018 0.000000 0.000000 0.000000 38 H -0.000346 -0.000014 0.000025 0.000000 0.000000 0.000000 39 H 0.003912 0.000288 0.005742 -0.000012 0.000000 0.000000 40 H -0.014920 0.000559 -0.000133 0.000018 0.000000 0.000000 41 H -0.011386 0.000942 0.000023 -0.000052 0.000000 0.000000 42 H -0.015176 -0.002993 -0.000123 -0.000077 0.000000 0.000000 7 8 9 10 11 12 1 Mg 0.000696 -0.001889 0.344813 0.085702 -0.000968 -0.009687 2 Mg -0.010037 -0.012736 -0.001178 -0.001234 0.080610 -0.000151 3 Cl -0.000087 -0.000105 -0.004016 -0.004011 -0.003860 -0.000058 4 Cl 0.000019 -0.000101 -0.002611 -0.004230 -0.003503 -0.004524 5 C 0.368012 0.373168 0.000000 0.000000 -0.006621 0.000000 6 H -0.034576 -0.028365 0.000000 0.000000 0.000121 0.000000 7 H 0.615686 -0.028288 0.000000 0.000000 0.000046 0.000000 8 H -0.028288 0.593423 0.000000 0.000000 0.000055 0.000000 9 C 0.000000 0.000000 5.291845 -0.005859 0.000000 0.000078 10 O 0.000000 0.000000 -0.005859 8.318385 0.000000 0.216748 11 O 0.000046 0.000055 0.000000 0.000000 8.326050 0.000000 12 C 0.000000 0.000000 0.000078 0.216748 0.000000 4.719000 13 H 0.000000 0.000000 -0.000009 -0.035582 0.000000 0.382948 14 H 0.000000 0.000000 -0.000009 -0.030943 -0.000005 0.391490 15 C 0.000000 0.000000 -0.000030 -0.043260 0.000000 0.379160 16 H 0.000000 0.000000 -0.000004 -0.001956 0.000000 -0.031711 17 H 0.000000 0.000000 0.000001 0.003084 0.000000 -0.025235 18 H 0.000000 0.000000 -0.000060 -0.001179 0.000000 -0.029413 19 C 0.000096 0.000073 0.000000 0.000000 0.208685 0.000000 20 H -0.000925 -0.000100 0.000000 0.000000 -0.030700 0.000000 21 H 0.000004 -0.000001 0.000000 0.000000 -0.035498 0.000000 22 C -0.000295 0.000020 0.000000 0.000000 -0.041710 0.000000 23 H 0.000527 -0.000033 0.000000 0.000000 -0.001365 0.000000 24 H -0.000031 0.000000 0.000000 0.000000 0.003052 0.000000 25 H 0.000005 0.000000 0.000000 0.000000 -0.001884 0.000000 26 C -0.000009 0.000000 0.000000 -0.000004 0.212653 -0.000019 27 H 0.000000 0.000000 0.000000 -0.000009 -0.030498 0.000095 28 H 0.000001 0.000000 0.000000 0.000000 -0.034775 0.000000 29 C 0.000000 0.000000 0.000000 0.000003 -0.042860 -0.000036 30 H 0.000000 0.000000 0.000000 0.000000 -0.001669 0.000003 31 H 0.000000 0.000000 0.000000 -0.000012 -0.000826 -0.000259 32 H 0.000000 0.000000 0.000000 0.000000 0.003130 0.000001 33 C 0.000000 0.000000 -0.002356 0.206852 0.000000 -0.027948 34 H 0.000000 0.000000 0.000019 -0.034429 0.000000 -0.002452 35 H 0.000000 0.000000 0.004137 -0.033937 0.000000 0.004438 36 C 0.000000 0.000000 -0.000001 -0.042246 0.000000 -0.006054 37 H 0.000000 0.000000 -0.000001 -0.001658 0.000000 0.000794 38 H 0.000000 0.000000 0.000001 0.003091 0.000000 0.000134 39 H 0.000000 0.000000 -0.000007 -0.000963 0.000000 -0.000077 40 H 0.000000 0.000000 0.366497 -0.000126 0.000000 0.000002 41 H 0.000000 0.000000 0.367813 -0.000256 0.000000 -0.000023 42 H 0.000000 0.000000 0.370206 0.000046 0.000000 0.000001 13 14 15 16 17 18 1 Mg 0.001525 -0.006485 0.003052 0.000136 -0.000578 0.005196 2 Mg 0.000255 0.001929 -0.000426 0.000060 -0.000016 0.000146 3 Cl -0.000019 -0.000087 -0.000002 0.000000 0.000000 -0.000002 4 Cl 0.000191 0.010085 -0.000612 0.000001 -0.000005 0.001032 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000009 -0.000009 -0.000030 -0.000004 0.000001 -0.000060 10 O -0.035582 -0.030943 -0.043260 -0.001956 0.003084 -0.001179 11 O 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 12 C 0.382948 0.391490 0.379160 -0.031711 -0.025235 -0.029413 13 H 0.625240 -0.032829 -0.047817 -0.005088 0.000059 0.004630 14 H -0.032829 0.561702 -0.042466 0.004605 -0.000498 -0.005760 15 C -0.047817 -0.042466 4.941196 0.385626 0.365717 0.389044 16 H -0.005088 0.004605 0.385626 0.587266 -0.027857 -0.029939 17 H 0.000059 -0.000498 0.365717 -0.027857 0.595656 -0.024906 18 H 0.004630 -0.005760 0.389044 -0.029939 -0.024906 0.543375 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 27 H -0.000004 -0.000013 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 29 C -0.000005 0.000162 0.000001 0.000000 0.000000 0.000000 30 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 31 H 0.000012 0.001551 -0.000004 0.000000 0.000001 0.000000 32 H 0.000020 0.000064 0.000000 0.000000 0.000000 0.000000 33 C -0.002675 0.004311 -0.006369 0.000737 0.000165 -0.000134 34 H -0.001525 -0.000064 0.002850 0.003149 -0.000368 -0.000021 35 H -0.000138 -0.000269 0.000022 -0.000286 0.000002 -0.000020 36 C 0.002380 -0.000011 0.000032 0.000043 0.000008 -0.000004 37 H 0.003088 -0.000223 0.000053 -0.000012 0.000000 -0.000001 38 H -0.000352 0.000001 0.000007 0.000001 -0.000001 0.000000 39 H -0.000033 -0.000023 -0.000002 0.000000 0.000000 0.000001 40 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 -0.000002 41 H -0.000001 -0.000004 -0.000001 -0.000013 -0.000001 -0.000121 42 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000001 19 20 21 22 23 24 1 Mg 0.000088 0.000053 -0.000045 -0.000045 0.000025 0.000004 2 Mg -0.010118 0.002378 0.003164 -0.000643 0.007307 -0.000160 3 Cl -0.000024 -0.000009 -0.000006 0.000005 -0.000080 0.000000 4 Cl 0.000001 -0.000050 -0.000006 -0.000003 -0.000001 0.000000 5 C -0.001341 0.004967 0.000102 -0.001191 0.001243 0.000009 6 H -0.001024 0.000876 -0.000011 0.000069 -0.000137 -0.000009 7 H 0.000096 -0.000925 0.000004 -0.000295 0.000527 -0.000031 8 H 0.000073 -0.000100 -0.000001 0.000020 -0.000033 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.208685 -0.030700 -0.035498 -0.041710 -0.001365 0.003052 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.721098 0.393672 0.384358 0.376424 -0.029012 -0.024970 20 H 0.393672 0.551059 -0.034153 -0.040326 -0.006422 -0.000826 21 H 0.384358 -0.034153 0.620023 -0.047548 0.004591 0.000269 22 C 0.376424 -0.040326 -0.047548 4.951760 0.387415 0.366364 23 H -0.029012 -0.006422 0.004591 0.387415 0.539347 -0.024910 24 H -0.024970 -0.000826 0.000269 0.366364 -0.024910 0.592647 25 H -0.031872 0.004589 -0.005029 0.384697 -0.029568 -0.027956 26 C -0.028293 0.004326 -0.002241 -0.006669 -0.000067 0.000168 27 H 0.004268 -0.000228 -0.000011 -0.000025 -0.000001 0.000003 28 H -0.002813 0.000010 -0.001603 0.002794 -0.000019 -0.000379 29 C -0.006495 -0.000079 0.002463 0.000003 -0.000003 0.000007 30 H 0.000646 -0.000214 0.003104 0.000043 -0.000001 -0.000001 31 H -0.000089 -0.000016 -0.000024 0.000001 0.000001 0.000000 32 H 0.000161 0.000003 -0.000353 0.000007 0.000000 -0.000001 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 Mg -0.000018 0.000218 0.002109 -0.000259 0.000567 -0.000114 2 Mg -0.000062 -0.010538 -0.002892 0.003268 -0.000557 0.000129 3 Cl -0.000002 -0.005480 0.010749 0.000059 0.000075 -0.000003 4 Cl 0.000000 0.001277 -0.000516 0.000006 -0.003468 0.000043 5 C 0.000004 0.000127 0.000015 -0.000009 -0.000009 0.000000 6 H 0.000000 -0.000004 0.000001 0.000000 0.000000 0.000000 7 H 0.000005 -0.000009 0.000000 0.000001 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 -0.000004 -0.000009 0.000000 0.000003 0.000000 11 O -0.001884 0.212653 -0.030498 -0.034775 -0.042860 -0.001669 12 C 0.000000 -0.000019 0.000095 0.000000 -0.000036 0.000003 13 H 0.000000 0.000000 -0.000004 0.000000 -0.000005 0.000000 14 H 0.000000 -0.000006 -0.000013 0.000001 0.000162 -0.000003 15 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.031872 -0.028293 0.004268 -0.002813 -0.006495 0.000646 20 H 0.004589 0.004326 -0.000228 0.000010 -0.000079 -0.000214 21 H -0.005029 -0.002241 -0.000011 -0.001603 0.002463 0.003104 22 C 0.384697 -0.006669 -0.000025 0.002794 0.000003 0.000043 23 H -0.029568 -0.000067 -0.000001 -0.000019 -0.000003 -0.000001 24 H -0.027956 0.000168 0.000003 -0.000379 0.000007 -0.000001 25 H 0.590750 0.000540 -0.000227 0.003242 0.000045 -0.000013 26 C 0.000540 4.724263 0.390358 0.386270 0.372872 -0.030878 27 H -0.000227 0.390358 0.560968 -0.034138 -0.040504 0.004453 28 H 0.003242 0.386270 -0.034138 0.616553 -0.047903 -0.005373 29 C 0.000045 0.372872 -0.040504 -0.047903 4.968441 0.383131 30 H -0.000013 -0.030878 0.004453 -0.005373 0.383131 0.589596 31 H -0.000001 -0.029032 -0.005899 0.004524 0.384899 -0.027876 32 H 0.000000 -0.025937 -0.000949 0.000486 0.363707 -0.028264 33 C 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 -0.000002 0.000017 0.000000 0.000000 0.000000 37 H 0.000000 -0.000002 0.000019 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000020 0.000109 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 Mg 0.000054 0.000057 -0.012432 0.000711 0.000960 0.002154 2 Mg 0.004217 -0.000336 -0.000028 -0.000045 0.000015 -0.000044 3 Cl -0.000043 -0.000002 0.000386 -0.000006 -0.000367 -0.002105 4 Cl 0.007110 0.000031 0.000070 -0.000006 0.000005 -0.000008 5 C -0.000006 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 -0.002356 0.000019 0.004137 -0.000001 10 O -0.000012 0.000000 0.206852 -0.034429 -0.033937 -0.042246 11 O -0.000826 0.003130 0.000000 0.000000 0.000000 0.000000 12 C -0.000259 0.000001 -0.027948 -0.002452 0.004438 -0.006054 13 H 0.000012 0.000020 -0.002675 -0.001525 -0.000138 0.002380 14 H 0.001551 0.000064 0.004311 -0.000064 -0.000269 -0.000011 15 C -0.000004 0.000000 -0.006369 0.002850 0.000022 0.000032 16 H 0.000000 0.000000 0.000737 0.003149 -0.000286 0.000043 17 H 0.000001 0.000000 0.000165 -0.000368 0.000002 0.000008 18 H 0.000000 0.000000 -0.000134 -0.000021 -0.000020 -0.000004 19 C -0.000089 0.000161 0.000000 0.000000 0.000000 0.000000 20 H -0.000016 0.000003 0.000000 0.000000 0.000000 0.000000 21 H -0.000024 -0.000353 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000007 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.029032 -0.025937 0.000000 0.000000 0.000000 -0.000002 27 H -0.005899 -0.000949 -0.000008 0.000000 0.000000 0.000017 28 H 0.004524 0.000486 0.000000 0.000000 0.000000 0.000000 29 C 0.384899 0.363707 0.000000 0.000000 0.000000 0.000000 30 H -0.027876 -0.028264 0.000000 0.000000 0.000000 0.000000 31 H 0.536187 -0.024784 0.000000 0.000000 0.000000 0.000000 32 H -0.024784 0.605067 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.730153 0.385256 0.392111 0.378549 34 H 0.000000 0.000000 0.385256 0.614287 -0.032091 -0.046710 35 H 0.000000 0.000000 0.392111 -0.032091 0.566114 -0.044750 36 C 0.000000 0.000000 0.378549 -0.046710 -0.044750 4.953111 37 H 0.000000 0.000001 -0.031726 -0.005352 0.004590 0.382942 38 H 0.000000 0.000000 -0.026438 0.000492 -0.000581 0.366123 39 H -0.000001 0.000000 -0.028743 0.004370 -0.005553 0.386612 40 H 0.000000 0.000000 -0.000668 0.000019 0.001197 -0.000022 41 H 0.000000 0.000000 0.000093 0.000003 -0.000403 -0.000002 42 H 0.000000 0.000000 0.000052 0.000000 -0.000058 0.000000 37 38 39 40 41 42 1 Mg -0.000748 -0.000346 0.003912 -0.014920 -0.011386 -0.015176 2 Mg 0.000089 -0.000014 0.000288 0.000559 0.000942 -0.002993 3 Cl 0.000018 0.000025 0.005742 -0.000133 0.000023 -0.000123 4 Cl 0.000000 0.000000 -0.000012 0.000018 -0.000052 -0.000077 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000001 0.000001 -0.000007 0.366497 0.367813 0.370206 10 O -0.001658 0.003091 -0.000963 -0.000126 -0.000256 0.000046 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000794 0.000134 -0.000077 0.000002 -0.000023 0.000001 13 H 0.003088 -0.000352 -0.000033 0.000000 -0.000001 0.000000 14 H -0.000223 0.000001 -0.000023 0.000000 -0.000004 0.000000 15 C 0.000053 0.000007 -0.000002 -0.000003 -0.000001 0.000001 16 H -0.000012 0.000001 0.000000 -0.000001 -0.000013 0.000000 17 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000000 18 H -0.000001 0.000000 0.000001 -0.000002 -0.000121 0.000001 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C -0.000002 0.000000 -0.000020 0.000000 0.000000 0.000000 27 H 0.000019 0.000000 0.000109 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.031726 -0.026438 -0.028743 -0.000668 0.000093 0.000052 34 H -0.005352 0.000492 0.004370 0.000019 0.000003 0.000000 35 H 0.004590 -0.000581 -0.005553 0.001197 -0.000403 -0.000058 36 C 0.382942 0.366123 0.386612 -0.000022 -0.000002 0.000000 37 H 0.597404 -0.028190 -0.028571 0.000000 0.000000 0.000000 38 H -0.028190 0.593446 -0.023582 0.000000 0.000000 0.000000 39 H -0.028571 -0.023582 0.531724 -0.000010 0.000001 0.000000 40 H 0.000000 0.000000 -0.000010 0.619873 -0.032621 -0.026799 41 H 0.000000 0.000000 0.000001 -0.032621 0.606716 -0.026796 42 H 0.000000 0.000000 0.000000 -0.026799 -0.026796 0.598839 Mulliken charges: 1 1 Mg 0.892972 2 Mg 0.909991 3 Cl -0.546714 4 Cl -0.552341 5 C -0.739507 6 H 0.091183 7 H 0.089158 8 H 0.104879 9 C -0.729268 10 O -0.592016 11 O -0.597658 12 C 0.042755 13 H 0.105730 14 H 0.143797 15 C -0.325770 16 H 0.115245 17 H 0.114772 18 H 0.148135 19 C 0.046482 20 H 0.152114 21 H 0.108452 22 C -0.331148 23 H 0.151162 24 H 0.116718 25 H 0.112760 26 C 0.046128 27 H 0.142758 28 H 0.110057 29 C -0.334455 30 H 0.113261 31 H 0.150314 32 H 0.107889 33 C 0.040788 34 H 0.111913 35 H 0.144864 36 C -0.330010 37 H 0.107488 38 H 0.116184 39 H 0.154836 40 H 0.087141 41 H 0.096089 42 H 0.102876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.892972 2 Mg 0.909991 3 Cl -0.546714 4 Cl -0.552341 5 C -0.454287 9 C -0.443162 10 O -0.592016 11 O -0.597658 12 C 0.292282 15 C 0.052381 19 C 0.307048 22 C 0.049492 26 C 0.298943 29 C 0.037009 33 C 0.297565 36 C 0.048497 Electronic spatial extent (au): = 6327.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3823 Y= -9.4716 Z= 0.7470 Tot= 9.5087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.4672 YY= -127.3785 ZZ= -128.4858 XY= -0.6122 XZ= 0.6240 YZ= 0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9766 YY= -8.9347 ZZ= -10.0420 XY= -0.6122 XZ= 0.6240 YZ= 0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8395 YYY= -58.5547 ZZZ= 5.2275 XYY= -5.1345 XXY= -96.1722 XXZ= 14.4559 XZZ= 14.6233 YZZ= -17.6544 YYZ= -0.9613 XYZ= -3.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5440.1147 YYYY= -2223.1208 ZZZZ= -1319.4709 XXXY= 13.2730 XXXZ= 14.7278 YYYX= -14.7102 YYYZ= 9.1020 ZZZX= 14.3627 ZZZY= 1.5934 XXYY= -1461.4289 XXZZ= -1115.0814 YYZZ= -574.6952 XXYZ= 19.3237 YYXZ= -22.9601 ZZXY= -8.0036 N-N= 9.452363485193D+02 E-N=-3.224786157761D+03 KE= 5.553643491568D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000003583 -0.000002001 -0.000000757 2 12 0.000014103 -0.000004925 0.000006818 3 17 -0.000005930 -0.000000028 0.000001908 4 17 -0.000007378 -0.000001033 -0.000001893 5 6 -0.000006542 0.000001821 -0.000000031 6 1 0.000000201 0.000002096 0.000001502 7 1 0.000000656 -0.000001288 0.000002947 8 1 0.000002114 0.000002038 0.000003219 9 6 -0.000004301 -0.000003485 0.000006102 10 8 0.000009378 0.000001910 -0.000005634 11 8 -0.000017329 0.000005476 -0.000005587 12 6 0.000000104 -0.000000103 -0.000004007 13 1 0.000001137 0.000000609 -0.000001793 14 1 0.000000021 0.000000404 -0.000000775 15 6 0.000000307 -0.000000879 -0.000001528 16 1 0.000000307 -0.000000048 -0.000001203 17 1 0.000000364 0.000001537 -0.000001036 18 1 0.000000609 0.000000703 -0.000000524 19 6 0.000014821 0.000001241 0.000002945 20 1 -0.000000974 0.000000335 0.000000639 21 1 -0.000001043 0.000000684 0.000000866 22 6 -0.000003459 0.000000805 -0.000000973 23 1 0.000000306 -0.000000246 0.000001201 24 1 0.000000885 0.000000342 0.000000743 25 1 0.000000038 -0.000000125 -0.000000021 26 6 0.000003859 -0.000000996 0.000000812 27 1 -0.000000662 -0.000000465 -0.000000405 28 1 -0.000000700 0.000000999 0.000000074 29 6 0.000000247 0.000000820 -0.000002308 30 1 0.000000963 0.000001154 -0.000001015 31 1 0.000000627 0.000001067 -0.000000137 32 1 0.000000798 0.000000721 -0.000001478 33 6 -0.000007746 -0.000000098 0.000004290 34 1 0.000001673 -0.000001940 -0.000000301 35 1 0.000000798 -0.000002067 0.000000242 36 6 -0.000001540 0.000003483 0.000000194 37 1 0.000000662 -0.000002351 -0.000001020 38 1 -0.000000345 -0.000002642 -0.000000783 39 1 -0.000000703 -0.000004025 -0.000000767 40 1 -0.000001216 0.000001714 -0.000000834 41 1 0.000000331 -0.000001137 -0.000000253 42 1 0.000000977 -0.000000076 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017329 RMS 0.000003426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010405 RMS 0.000001672 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.00477 0.00483 0.00484 0.00490 Eigenvalues --- 0.00987 0.01005 0.01010 0.01030 0.01037 Eigenvalues --- 0.01037 0.01045 0.01080 0.01193 0.01199 Eigenvalues --- 0.04344 0.04353 0.04355 0.04370 0.04588 Eigenvalues --- 0.04828 0.04944 0.05336 0.05345 0.05382 Eigenvalues --- 0.05384 0.05521 0.05530 0.05554 0.05563 Eigenvalues --- 0.05647 0.05702 0.05764 0.05769 0.05773 Eigenvalues --- 0.05776 0.05791 0.05828 0.05857 0.08689 Eigenvalues --- 0.09059 0.09453 0.09572 0.09573 0.09574 Eigenvalues --- 0.09593 0.10107 0.11900 0.11913 0.12308 Eigenvalues --- 0.12514 0.12665 0.12753 0.12801 0.12803 Eigenvalues --- 0.12804 0.12808 0.15597 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17336 0.20523 0.21940 0.21948 Eigenvalues --- 0.21979 0.21986 0.24690 0.24799 0.24976 Eigenvalues --- 0.24983 0.30193 0.30232 0.30241 0.30283 Eigenvalues --- 0.33668 0.33678 0.33682 0.33707 0.33838 Eigenvalues --- 0.33844 0.34171 0.34188 0.34191 0.34207 Eigenvalues --- 0.34211 0.34228 0.34229 0.34231 0.34278 Eigenvalues --- 0.34309 0.34328 0.34329 0.34384 0.34416 Eigenvalues --- 0.34430 0.34439 0.34443 0.34534 0.34585 Eigenvalues --- 0.34627 0.37992 0.38041 0.38244 0.38310 RFO step: Lambda= 0.00000000D+00 EMin= 4.30183302D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76611 0.00000 0.00000 0.00002 0.00002 4.76613 R2 4.73466 0.00000 0.00000 0.00003 0.00003 4.73469 R3 3.96359 0.00000 0.00000 -0.00001 -0.00001 3.96358 R4 3.93720 0.00000 0.00000 0.00003 0.00003 3.93724 R5 4.73808 0.00000 0.00000 -0.00004 -0.00004 4.73805 R6 4.77453 -0.00001 0.00000 -0.00007 -0.00007 4.77446 R7 3.96450 0.00000 0.00000 0.00000 0.00000 3.96450 R8 3.92388 0.00001 0.00000 0.00005 0.00005 3.92393 R9 2.07894 0.00000 0.00000 0.00000 0.00000 2.07893 R10 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 R11 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R12 2.07877 0.00000 0.00000 0.00000 0.00000 2.07878 R13 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 R14 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R15 2.74011 0.00000 0.00000 0.00000 0.00000 2.74011 R16 2.74306 -0.00001 0.00000 -0.00003 -0.00003 2.74303 R17 2.74376 -0.00001 0.00000 -0.00003 -0.00003 2.74374 R18 2.73917 0.00000 0.00000 0.00000 0.00000 2.73917 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R21 2.87504 0.00000 0.00000 0.00000 0.00000 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R26 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R27 2.87403 0.00000 0.00000 0.00001 0.00001 2.87404 R28 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R29 2.06943 0.00000 0.00000 0.00000 0.00000 2.06942 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R32 2.07008 0.00000 0.00000 0.00000 0.00000 2.07009 R33 2.87581 0.00000 0.00000 0.00000 0.00000 2.87580 R34 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R37 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R38 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R39 2.87486 0.00000 0.00000 0.00000 0.00000 2.87486 R40 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R41 2.06946 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06611 0.00000 0.00000 0.00000 0.00000 2.06612 A1 1.51112 0.00000 0.00000 -0.00002 -0.00002 1.51110 A2 2.14621 0.00000 0.00000 -0.00002 -0.00002 2.14619 A3 1.77998 0.00000 0.00000 0.00002 0.00002 1.78000 A4 2.25373 0.00000 0.00000 0.00001 0.00001 2.25374 A5 1.72112 0.00000 0.00000 0.00000 0.00000 1.72112 A6 1.95271 0.00000 0.00000 0.00001 0.00001 1.95272 A7 1.50877 0.00000 0.00000 0.00001 0.00001 1.50878 A8 2.23167 0.00000 0.00000 0.00001 0.00001 2.23168 A9 1.74229 0.00000 0.00000 -0.00002 -0.00002 1.74227 A10 2.16912 0.00000 0.00000 -0.00001 -0.00001 2.16911 A11 1.80271 0.00000 0.00000 0.00002 0.00002 1.80273 A12 1.92295 0.00000 0.00000 -0.00001 -0.00001 1.92294 A13 1.58786 0.00000 0.00000 0.00000 0.00000 1.58786 A14 1.58678 0.00000 0.00000 0.00000 0.00000 1.58679 A15 1.97834 0.00000 0.00000 0.00000 0.00000 1.97833 A16 1.97979 0.00000 0.00000 0.00002 0.00002 1.97981 A17 1.95239 0.00000 0.00000 -0.00003 -0.00003 1.95236 A18 1.85589 0.00000 0.00000 0.00001 0.00001 1.85589 A19 1.84227 0.00000 0.00000 0.00000 0.00000 1.84227 A20 1.84406 0.00000 0.00000 0.00000 0.00000 1.84407 A21 1.97932 -0.00001 0.00000 -0.00004 -0.00004 1.97928 A22 1.96961 0.00000 0.00000 0.00002 0.00002 1.96963 A23 1.95921 0.00000 0.00000 0.00002 0.00002 1.95923 A24 1.85328 0.00000 0.00000 0.00000 0.00000 1.85327 A25 1.84289 0.00000 0.00000 0.00000 0.00000 1.84289 A26 1.84893 0.00000 0.00000 0.00000 0.00000 1.84894 A27 2.21468 0.00000 0.00000 0.00001 0.00001 2.21468 A28 2.04290 0.00000 0.00000 0.00002 0.00002 2.04291 A29 2.01649 0.00000 0.00000 -0.00001 -0.00001 2.01648 A30 2.07273 0.00000 0.00000 0.00000 0.00000 2.07274 A31 2.19316 0.00000 0.00000 -0.00001 -0.00001 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0.00000 -2.02904 D28 3.01785 0.00000 0.00000 0.00006 0.00006 3.01791 D29 -1.14653 0.00000 0.00000 0.00008 0.00008 -1.14645 D30 0.93733 0.00000 0.00000 0.00008 0.00008 0.93741 D31 0.99704 0.00000 0.00000 0.00004 0.00004 0.99708 D32 3.11584 0.00000 0.00000 0.00006 0.00006 3.11591 D33 -1.08348 0.00000 0.00000 0.00006 0.00006 -1.08342 D34 -1.15234 0.00000 0.00000 0.00002 0.00002 -1.15232 D35 0.96646 0.00000 0.00000 0.00005 0.00005 0.96650 D36 3.05032 0.00000 0.00000 0.00004 0.00004 3.05037 D37 2.46608 0.00000 0.00000 0.00012 0.00012 2.46620 D38 -0.63234 0.00000 0.00000 0.00004 0.00004 -0.63230 D39 -2.27005 0.00000 0.00000 0.00013 0.00013 -2.26992 D40 0.91471 0.00000 0.00000 0.00005 0.00005 0.91476 D41 0.08088 0.00000 0.00000 0.00013 0.00013 0.08101 D42 -3.01755 0.00000 0.00000 0.00005 0.00005 -3.01750 D43 -2.62940 0.00000 0.00000 0.00000 0.00000 -2.62940 D44 -0.60666 0.00000 0.00000 0.00000 0.00000 -0.60666 D45 1.49673 0.00000 0.00000 0.00000 0.00000 1.49673 D46 0.66218 0.00000 0.00000 -0.00008 -0.00008 0.66210 D47 2.68491 0.00000 0.00000 -0.00008 -0.00008 2.68484 D48 -1.49488 0.00000 0.00000 -0.00008 -0.00008 -1.49496 D49 -2.36150 0.00000 0.00000 -0.00001 -0.00001 -2.36151 D50 -0.35513 0.00000 0.00000 -0.00001 -0.00001 -0.35514 D51 1.75752 0.00000 0.00000 0.00000 0.00000 1.75751 D52 0.64551 0.00000 0.00000 0.00006 0.00006 0.64557 D53 2.65188 0.00000 0.00000 0.00006 0.00006 2.65194 D54 -1.51866 0.00000 0.00000 0.00007 0.00007 -1.51860 D55 0.47038 0.00000 0.00000 -0.00009 -0.00009 0.47029 D56 2.48977 0.00000 0.00000 -0.00009 -0.00009 2.48968 D57 -1.63165 0.00000 0.00000 -0.00008 -0.00008 -1.63172 D58 -2.71008 0.00000 0.00000 -0.00002 -0.00002 -2.71010 D59 -0.69069 0.00000 0.00000 -0.00002 -0.00002 -0.69071 D60 1.47108 0.00000 0.00000 -0.00001 -0.00001 1.47107 D61 0.41982 0.00000 0.00000 0.00008 0.00008 0.41990 D62 2.42793 0.00000 0.00000 0.00008 0.00008 2.42801 D63 -1.69609 0.00000 0.00000 0.00007 0.00007 -1.69601 D64 -2.67984 0.00000 0.00000 0.00000 0.00000 -2.67983 D65 -0.67173 0.00000 0.00000 0.00000 0.00000 -0.67173 D66 1.48745 0.00000 0.00000 0.00000 0.00000 1.48744 D67 1.05402 0.00000 0.00000 0.00000 0.00000 1.05402 D68 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D69 -1.06197 0.00000 0.00000 0.00000 0.00000 -1.06197 D70 -1.06874 0.00000 0.00000 0.00000 0.00000 -1.06874 D71 1.01928 0.00000 0.00000 0.00000 0.00000 1.01928 D72 3.09845 0.00000 0.00000 0.00000 0.00000 3.09845 D73 3.10153 0.00000 0.00000 0.00000 0.00000 3.10153 D74 -1.09363 0.00000 0.00000 0.00000 0.00000 -1.09364 D75 0.98554 0.00000 0.00000 0.00000 0.00000 0.98554 D76 1.05437 0.00000 0.00000 -0.00002 -0.00002 1.05435 D77 3.13425 0.00000 0.00000 -0.00002 -0.00002 3.13423 D78 -1.06213 0.00000 0.00000 -0.00002 -0.00002 -1.06215 D79 -0.99154 0.00000 0.00000 -0.00002 -0.00002 -0.99155 D80 1.08834 0.00000 0.00000 -0.00002 -0.00002 1.08832 D81 -3.10804 0.00000 0.00000 -0.00001 -0.00001 -3.10805 D82 -3.10225 0.00000 0.00000 0.00000 0.00000 -3.10225 D83 -1.02238 0.00000 0.00000 0.00000 0.00000 -1.02238 D84 1.06443 0.00000 0.00000 0.00000 0.00000 1.06444 D85 -1.09764 0.00000 0.00000 -0.00001 -0.00001 -1.09765 D86 1.01276 0.00000 0.00000 -0.00001 -0.00001 1.01275 D87 3.10360 0.00000 0.00000 -0.00001 -0.00001 3.10359 D88 3.13550 0.00000 0.00000 -0.00002 -0.00002 3.13548 D89 -1.03729 0.00000 0.00000 -0.00001 -0.00001 -1.03731 D90 1.05354 0.00000 0.00000 -0.00001 -0.00001 1.05353 D91 1.02881 0.00000 0.00000 -0.00001 -0.00001 1.02879 D92 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D93 -1.05315 0.00000 0.00000 -0.00001 -0.00001 -1.05316 D94 1.09513 0.00000 0.00000 -0.00003 -0.00003 1.09510 D95 -3.10562 0.00000 0.00000 -0.00003 -0.00003 -3.10565 D96 -1.01747 0.00000 0.00000 -0.00004 -0.00004 -1.01751 D97 -1.03453 0.00000 0.00000 -0.00002 -0.00002 -1.03455 D98 1.04790 0.00000 0.00000 -0.00002 -0.00002 1.04788 D99 3.13605 0.00000 0.00000 -0.00003 -0.00003 3.13602 D100 -3.13677 0.00000 0.00000 -0.00003 -0.00003 -3.13680 D101 -1.05434 0.00000 0.00000 -0.00002 -0.00002 -1.05437 D102 1.03381 0.00000 0.00000 -0.00003 -0.00003 1.03378 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.800254D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5221 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5055 -DE/DX = 0.0 ! ! R3 R(1,9) 2.0974 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0835 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5073 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5266 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0979 -DE/DX = 0.0 ! ! R8 R(2,11) 2.0764 -DE/DX = 0.0 ! ! R9 R(5,6) 1.1001 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0986 -DE/DX = 0.0 ! ! R12 R(9,40) 1.1 -DE/DX = 0.0 ! ! R13 R(9,41) 1.0998 -DE/DX = 0.0 ! ! R14 R(9,42) 1.0985 -DE/DX = 0.0 ! ! R15 R(10,12) 1.45 -DE/DX = 0.0 ! ! R16 R(10,33) 1.4516 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4519 -DE/DX = 0.0 ! ! R18 R(11,26) 1.4495 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0956 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5214 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R23 R(15,17) 1.0951 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R25 R(19,20) 1.092 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0953 -DE/DX = 0.0 ! ! R27 R(19,22) 1.5209 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0933 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0951 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0942 -DE/DX = 0.0 ! ! R31 R(26,27) 1.0924 -DE/DX = 0.0 ! ! R32 R(26,28) 1.0954 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5218 -DE/DX = 0.0 ! ! R34 R(29,30) 1.0944 -DE/DX = 0.0 ! ! R35 R(29,31) 1.0932 -DE/DX = 0.0 ! ! R36 R(29,32) 1.0955 -DE/DX = 0.0 ! ! R37 R(33,34) 1.0953 -DE/DX = 0.0 ! ! R38 R(33,35) 1.0937 -DE/DX = 0.0 ! ! R39 R(33,36) 1.5213 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0947 -DE/DX = 0.0 ! ! R41 R(36,38) 1.0951 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0933 -DE/DX = 0.0 ! ! A1 A(3,1,4) 86.5806 -DE/DX = 0.0 ! ! A2 A(3,1,9) 122.9686 -DE/DX = 0.0 ! ! A3 A(3,1,10) 101.9852 -DE/DX = 0.0 ! ! A4 A(4,1,9) 129.1293 -DE/DX = 0.0 ! ! A5 A(4,1,10) 98.6127 -DE/DX = 0.0 ! ! A6 A(9,1,10) 111.8823 -DE/DX = 0.0 ! ! A7 A(3,2,4) 86.446 -DE/DX = 0.0 ! ! A8 A(3,2,5) 127.8653 -DE/DX = 0.0 ! ! A9 A(3,2,11) 99.8261 -DE/DX = 0.0 ! ! A10 A(4,2,5) 124.2814 -DE/DX = 0.0 ! ! A11 A(4,2,11) 103.2877 -DE/DX = 0.0 ! ! A12 A(5,2,11) 110.1768 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.9778 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.916 -DE/DX = 0.0 ! ! A15 A(2,5,6) 113.3504 -DE/DX = 0.0 ! ! A16 A(2,5,7) 113.4333 -DE/DX = 0.0 ! ! A17 A(2,5,8) 111.8638 -DE/DX = 0.0 ! ! A18 A(6,5,7) 106.3344 -DE/DX = 0.0 ! ! A19 A(6,5,8) 105.5541 -DE/DX = 0.0 ! ! A20 A(7,5,8) 105.657 -DE/DX = 0.0 ! ! A21 A(1,9,40) 113.4066 -DE/DX = 0.0 ! ! A22 A(1,9,41) 112.8504 -DE/DX = 0.0 ! ! A23 A(1,9,42) 112.2546 -DE/DX = 0.0 ! ! A24 A(40,9,41) 106.1849 -DE/DX = 0.0 ! ! A25 A(40,9,42) 105.5898 -DE/DX = 0.0 ! ! A26 A(41,9,42) 105.9361 -DE/DX = 0.0 ! ! A27 A(1,10,12) 126.8918 -DE/DX = 0.0 ! ! A28 A(1,10,33) 117.0494 -DE/DX = 0.0 ! ! A29 A(12,10,33) 115.5364 -DE/DX = 0.0 ! ! A30 A(2,11,19) 118.7589 -DE/DX = 0.0 ! ! A31 A(2,11,26) 125.6587 -DE/DX = 0.0 ! ! A32 A(19,11,26) 115.5402 -DE/DX = 0.0 ! ! A33 A(10,12,13) 108.2842 -DE/DX = 0.0 ! ! A34 A(10,12,14) 105.394 -DE/DX = 0.0 ! ! A35 A(10,12,15) 111.9083 -DE/DX = 0.0 ! ! A36 A(13,12,14) 108.4517 -DE/DX = 0.0 ! ! A37 A(13,12,15) 111.7353 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.8029 -DE/DX = 0.0 ! ! A39 A(12,15,16) 111.9519 -DE/DX = 0.0 ! ! A40 A(12,15,17) 109.5429 -DE/DX = 0.0 ! ! A41 A(12,15,18) 110.6861 -DE/DX = 0.0 ! ! A42 A(16,15,17) 107.8875 -DE/DX = 0.0 ! ! A43 A(16,15,18) 108.5373 -DE/DX = 0.0 ! ! A44 A(17,15,18) 108.1183 -DE/DX = 0.0 ! ! A45 A(11,19,20) 105.3319 -DE/DX = 0.0 ! ! A46 A(11,19,21) 108.3487 -DE/DX = 0.0 ! ! A47 A(11,19,22) 111.9278 -DE/DX = 0.0 ! ! A48 A(20,19,21) 108.286 -DE/DX = 0.0 ! ! A49 A(20,19,22) 110.7616 -DE/DX = 0.0 ! ! A50 A(21,19,22) 111.9022 -DE/DX = 0.0 ! ! A51 A(19,22,23) 110.511 -DE/DX = 0.0 ! ! A52 A(19,22,24) 109.5179 -DE/DX = 0.0 ! ! A53 A(19,22,25) 112.0309 -DE/DX = 0.0 ! ! A54 A(23,22,24) 108.2511 -DE/DX = 0.0 ! ! A55 A(23,22,25) 108.6139 -DE/DX = 0.0 ! ! A56 A(24,22,25) 107.8051 -DE/DX = 0.0 ! ! A57 A(11,26,27) 105.1916 -DE/DX = 0.0 ! ! A58 A(11,26,28) 108.5023 -DE/DX = 0.0 ! ! A59 A(11,26,29) 111.7513 -DE/DX = 0.0 ! ! A60 A(27,26,28) 107.7234 -DE/DX = 0.0 ! ! A61 A(27,26,29) 111.5709 -DE/DX = 0.0 ! ! A62 A(28,26,29) 111.7928 -DE/DX = 0.0 ! ! A63 A(26,29,30) 111.9149 -DE/DX = 0.0 ! ! A64 A(26,29,31) 110.4145 -DE/DX = 0.0 ! ! A65 A(26,29,32) 109.5845 -DE/DX = 0.0 ! ! A66 A(30,29,31) 108.4539 -DE/DX = 0.0 ! ! A67 A(30,29,32) 107.6064 -DE/DX = 0.0 ! ! A68 A(31,29,32) 108.7746 -DE/DX = 0.0 ! ! A69 A(10,33,34) 108.5514 -DE/DX = 0.0 ! ! A70 A(10,33,35) 105.4019 -DE/DX = 0.0 ! ! A71 A(10,33,36) 111.6875 -DE/DX = 0.0 ! ! A72 A(34,33,35) 107.5264 -DE/DX = 0.0 ! ! A73 A(34,33,36) 112.0248 -DE/DX = 0.0 ! ! A74 A(35,33,36) 111.3372 -DE/DX = 0.0 ! ! A75 A(33,36,37) 111.6899 -DE/DX = 0.0 ! ! A76 A(33,36,38) 109.5862 -DE/DX = 0.0 ! ! A77 A(33,36,39) 110.6109 -DE/DX = 0.0 ! ! A78 A(37,36,38) 107.7413 -DE/DX = 0.0 ! ! A79 A(37,36,39) 108.5663 -DE/DX = 0.0 ! ! A80 A(38,36,39) 108.5503 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -17.0178 -DE/DX = 0.0 ! ! D2 D(9,1,3,2) 118.6079 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) -115.105 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 16.8837 -DE/DX = 0.0 ! ! D5 D(9,1,4,2) -113.9718 -DE/DX = 0.0 ! ! D6 D(10,1,4,2) 118.4998 -DE/DX = 0.0 ! ! D7 D(3,1,9,40) 60.562 -DE/DX = 0.0 ! ! D8 D(3,1,9,41) -178.6401 -DE/DX = 0.0 ! ! D9 D(3,1,9,42) -59.0123 -DE/DX = 0.0 ! ! D10 D(4,1,9,40) 176.413 -DE/DX = 0.0 ! ! D11 D(4,1,9,41) -62.7891 -DE/DX = 0.0 ! ! D12 D(4,1,9,42) 56.8387 -DE/DX = 0.0 ! ! D13 D(10,1,9,40) -61.2578 -DE/DX = 0.0 ! ! D14 D(10,1,9,41) 59.5401 -DE/DX = 0.0 ! ! D15 D(10,1,9,42) 179.168 -DE/DX = 0.0 ! ! D16 D(3,1,10,12) 107.064 -DE/DX = 0.0 ! ! D17 D(3,1,10,33) -81.643 -DE/DX = 0.0 ! ! D18 D(4,1,10,12) 18.7553 -DE/DX = 0.0 ! ! D19 D(4,1,10,33) -169.9516 -DE/DX = 0.0 ! ! D20 D(9,1,10,12) -119.7192 -DE/DX = 0.0 ! ! D21 D(9,1,10,33) 51.5739 -DE/DX = 0.0 ! ! D22 D(4,2,3,1) 16.8739 -DE/DX = 0.0 ! ! D23 D(5,2,3,1) -114.9282 -DE/DX = 0.0 ! ! D24 D(11,2,3,1) 119.7566 -DE/DX = 0.0 ! ! D25 D(3,2,4,1) -16.9891 -DE/DX = 0.0 ! ! D26 D(5,2,4,1) 117.5944 -DE/DX = 0.0 ! ! D27 D(11,2,4,1) -116.2554 -DE/DX = 0.0 ! ! D28 D(3,2,5,6) 172.9102 -DE/DX = 0.0 ! ! D29 D(3,2,5,7) -65.6914 -DE/DX = 0.0 ! ! D30 D(3,2,5,8) 53.7053 -DE/DX = 0.0 ! ! D31 D(4,2,5,6) 57.1263 -DE/DX = 0.0 ! ! D32 D(4,2,5,7) 178.5247 -DE/DX = 0.0 ! ! D33 D(4,2,5,8) -62.0786 -DE/DX = 0.0 ! ! D34 D(11,2,5,6) -66.0245 -DE/DX = 0.0 ! ! D35 D(11,2,5,7) 55.3739 -DE/DX = 0.0 ! ! D36 D(11,2,5,8) 174.7706 -DE/DX = 0.0 ! ! D37 D(3,2,11,19) 141.2961 -DE/DX = 0.0 ! ! D38 D(3,2,11,26) -36.2307 -DE/DX = 0.0 ! ! D39 D(4,2,11,19) -130.0642 -DE/DX = 0.0 ! ! D40 D(4,2,11,26) 52.409 -DE/DX = 0.0 ! ! D41 D(5,2,11,19) 4.634 -DE/DX = 0.0 ! ! D42 D(5,2,11,26) -172.8927 -DE/DX = 0.0 ! ! D43 D(1,10,12,13) -150.6533 -DE/DX = 0.0 ! ! D44 D(1,10,12,14) -34.759 -DE/DX = 0.0 ! ! D45 D(1,10,12,15) 85.7566 -DE/DX = 0.0 ! ! D46 D(33,10,12,13) 37.9399 -DE/DX = 0.0 ! ! D47 D(33,10,12,14) 153.8342 -DE/DX = 0.0 ! ! D48 D(33,10,12,15) -85.6502 -DE/DX = 0.0 ! ! D49 D(1,10,33,34) -135.3041 -DE/DX = 0.0 ! ! D50 D(1,10,33,35) -20.3474 -DE/DX = 0.0 ! ! D51 D(1,10,33,36) 100.6982 -DE/DX = 0.0 ! ! D52 D(12,10,33,34) 36.9848 -DE/DX = 0.0 ! ! D53 D(12,10,33,35) 151.9415 -DE/DX = 0.0 ! ! D54 D(12,10,33,36) -87.0129 -DE/DX = 0.0 ! ! D55 D(2,11,19,20) 26.951 -DE/DX = 0.0 ! ! D56 D(2,11,19,21) 142.6534 -DE/DX = 0.0 ! ! D57 D(2,11,19,22) -93.4864 -DE/DX = 0.0 ! ! D58 D(26,11,19,20) -155.276 -DE/DX = 0.0 ! ! D59 D(26,11,19,21) -39.5736 -DE/DX = 0.0 ! ! D60 D(26,11,19,22) 84.2866 -DE/DX = 0.0 ! ! D61 D(2,11,26,27) 24.0537 -DE/DX = 0.0 ! ! D62 D(2,11,26,28) 139.1099 -DE/DX = 0.0 ! ! D63 D(2,11,26,29) -97.1785 -DE/DX = 0.0 ! ! D64 D(19,11,26,27) -153.5433 -DE/DX = 0.0 ! ! D65 D(19,11,26,28) -38.4871 -DE/DX = 0.0 ! ! D66 D(19,11,26,29) 85.2244 -DE/DX = 0.0 ! ! D67 D(10,12,15,16) 60.3908 -DE/DX = 0.0 ! ! D68 D(10,12,15,17) -179.9744 -DE/DX = 0.0 ! ! D69 D(10,12,15,18) -60.8465 -DE/DX = 0.0 ! ! D70 D(13,12,15,16) -61.2343 -DE/DX = 0.0 ! ! D71 D(13,12,15,17) 58.4004 -DE/DX = 0.0 ! ! D72 D(13,12,15,18) 177.5283 -DE/DX = 0.0 ! ! D73 D(14,12,15,16) 177.7046 -DE/DX = 0.0 ! ! D74 D(14,12,15,17) -62.6606 -DE/DX = 0.0 ! ! D75 D(14,12,15,18) 56.4672 -DE/DX = 0.0 ! ! D76 D(11,19,22,23) 60.4109 -DE/DX = 0.0 ! ! D77 D(11,19,22,24) 179.5791 -DE/DX = 0.0 ! ! D78 D(11,19,22,25) -60.8557 -DE/DX = 0.0 ! ! D79 D(20,19,22,23) -56.8109 -DE/DX = 0.0 ! ! D80 D(20,19,22,24) 62.3573 -DE/DX = 0.0 ! ! D81 D(20,19,22,25) -178.0774 -DE/DX = 0.0 ! ! D82 D(21,19,22,23) -177.746 -DE/DX = 0.0 ! ! D83 D(21,19,22,24) -58.5778 -DE/DX = 0.0 ! ! D84 D(21,19,22,25) 60.9875 -DE/DX = 0.0 ! ! D85 D(11,26,29,30) -62.8899 -DE/DX = 0.0 ! ! D86 D(11,26,29,31) 58.0268 -DE/DX = 0.0 ! ! D87 D(11,26,29,32) 177.823 -DE/DX = 0.0 ! ! D88 D(27,26,29,30) 179.6508 -DE/DX = 0.0 ! ! D89 D(27,26,29,31) -59.4325 -DE/DX = 0.0 ! ! D90 D(27,26,29,32) 60.3637 -DE/DX = 0.0 ! ! D91 D(28,26,29,30) 58.9462 -DE/DX = 0.0 ! ! D92 D(28,26,29,31) 179.8629 -DE/DX = 0.0 ! ! D93 D(28,26,29,32) -60.3409 -DE/DX = 0.0 ! ! D94 D(10,33,36,37) 62.7465 -DE/DX = 0.0 ! ! D95 D(10,33,36,38) -177.9392 -DE/DX = 0.0 ! ! D96 D(10,33,36,39) -58.2967 -DE/DX = 0.0 ! ! D97 D(34,33,36,37) -59.2743 -DE/DX = 0.0 ! ! D98 D(34,33,36,38) 60.04 -DE/DX = 0.0 ! ! D99 D(34,33,36,39) 179.6825 -DE/DX = 0.0 ! ! D100 D(35,33,36,37) -179.7238 -DE/DX = 0.0 ! ! D101 D(35,33,36,38) -60.4095 -DE/DX = 0.0 ! ! D102 D(35,33,36,39) 59.233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742647 -1.304557 0.014898 2 12 0 -1.834281 -1.136596 0.216745 3 17 0 -0.143789 -0.988190 -1.628979 4 17 0 0.088098 -0.707706 1.799173 5 6 0 -3.297425 -2.611739 0.507321 6 1 0 -3.833599 -2.511853 1.462735 7 1 0 -4.066496 -2.625952 -0.279019 8 1 0 -2.864317 -3.621311 0.516723 9 6 0 3.070697 -2.925773 -0.069951 10 8 0 2.737545 0.521662 -0.111543 11 8 0 -2.725635 0.729638 0.031785 12 6 0 2.740052 1.581851 0.877654 13 1 0 2.871408 2.537080 0.357392 14 1 0 1.743504 1.565105 1.322893 15 6 0 3.809377 1.366205 1.938179 16 1 0 4.814373 1.339339 1.506202 17 1 0 3.776759 2.186188 2.663331 18 1 0 3.636918 0.429778 2.475779 19 6 0 -4.161521 0.839425 0.216984 20 1 0 -4.430805 0.015560 0.881176 21 1 0 -4.371321 1.781290 0.735211 22 6 0 -4.913615 0.737305 -1.100959 23 1 0 -4.719363 -0.226429 -1.579180 24 1 0 -5.989871 0.817247 -0.915187 25 1 0 -4.633906 1.534788 -1.796017 26 6 0 -2.045263 1.959721 -0.321854 27 1 0 -1.154046 1.646397 -0.870439 28 1 0 -2.681726 2.522620 -1.013267 29 6 0 -1.685360 2.779070 0.909018 30 1 0 -2.574623 3.101194 1.459618 31 1 0 -1.052955 2.195979 1.583707 32 1 0 -1.140110 3.679082 0.604476 33 6 0 3.665200 0.693006 -1.214781 34 1 0 4.583199 1.150281 -0.830351 35 1 0 3.914678 -0.319577 -1.544471 36 6 0 3.051699 1.507374 -2.343856 37 1 0 2.804161 2.523767 -2.021380 38 1 0 3.765402 1.584188 -3.170893 39 1 0 2.141239 1.027979 -2.713498 40 1 0 3.642086 -2.973938 -1.008718 41 1 0 3.813682 -2.912095 0.740784 42 1 0 2.553768 -3.891711 0.010924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586554 0.000000 3 Cl 2.522114 2.507286 0.000000 4 Cl 2.505474 2.526572 3.447415 0.000000 5 C 5.230060 2.097921 4.140665 4.093408 0.000000 6 H 5.886282 2.727837 5.049252 4.329878 1.100125 7 H 5.964781 2.728873 4.460077 5.025853 1.100001 8 H 5.181052 2.706431 4.351854 4.341719 1.098593 9 C 2.097441 5.228973 4.064199 4.160450 6.401940 10 O 2.083479 4.874340 3.589478 3.490236 6.828035 11 O 4.909560 2.076428 3.517812 3.620319 3.423139 12 C 3.173408 5.362022 4.604873 3.622724 7.360331 13 H 4.018654 5.971531 5.046247 4.511561 8.036623 14 H 3.153698 4.617716 4.335290 2.851821 6.597132 15 C 3.886303 6.409230 5.821968 4.262434 8.269101 16 H 4.318527 7.210933 6.311111 5.158866 9.077998 17 H 4.830850 6.964944 6.623541 4.767348 8.815473 18 H 3.556981 6.122972 5.757900 3.787584 7.823731 19 C 6.284640 3.052983 4.784342 4.791263 3.569522 20 H 6.372178 2.917339 5.068224 4.667581 2.885657 21 H 6.886357 3.901210 5.579556 5.216659 4.528122 22 C 7.051252 3.837987 5.099743 5.959526 4.051510 23 H 6.742479 3.518160 4.638819 5.895471 3.473485 24 H 8.072109 4.729450 6.160014 6.828978 4.585928 25 H 7.211222 4.361812 5.153103 6.344406 4.928005 26 C 5.011704 3.149886 3.743576 4.020591 4.811828 27 H 4.228804 3.064268 2.921823 3.769821 4.962259 28 H 5.939653 3.952335 4.375616 5.100662 5.390076 29 C 5.406172 3.979178 4.796886 4.011874 5.641005 30 H 6.335351 4.477913 5.671988 4.659732 5.836687 31 H 4.746610 3.685799 4.613769 3.127269 5.413908 32 H 5.787447 4.880877 5.269194 4.709533 6.651156 33 C 3.032916 5.970008 4.184062 4.882783 7.897159 34 H 3.848300 6.892769 5.249312 5.529235 8.834387 35 H 2.849480 6.067943 4.114042 5.096402 7.840809 36 C 3.896703 6.117193 4.117042 5.554656 8.087501 37 H 4.464225 6.318434 4.601981 5.693509 8.366427 38 H 4.752436 7.087680 4.927109 6.593701 9.001033 39 H 3.611612 5.392260 3.234574 5.252827 7.293853 40 H 2.728093 5.904929 4.319811 5.064671 7.112410 41 H 2.720345 5.943610 4.997876 4.456399 7.121275 42 H 2.711328 5.185364 4.289118 4.406274 6.010091 6 7 8 9 10 6 H 0.000000 7 H 1.760956 0.000000 8 H 1.750812 1.751907 0.000000 9 C 7.084473 7.146546 6.004361 0.000000 10 O 7.406787 7.498700 6.995699 3.463745 0.000000 11 O 3.712474 3.626912 4.380086 6.853455 5.469016 12 C 7.766184 8.085332 7.655855 4.618003 1.450006 13 H 8.465851 8.671588 8.417227 5.483165 2.073579 14 H 6.909792 7.340789 6.984328 4.885636 2.033346 15 C 8.583732 9.103991 8.451866 4.795760 2.462405 16 H 9.466836 9.888396 9.195075 4.869892 2.756612 17 H 9.023889 9.660785 9.079585 5.839649 3.398608 18 H 8.092470 8.733212 7.906660 4.249832 2.740721 19 C 3.590333 3.501983 4.655185 8.158678 6.914189 20 H 2.661331 2.907982 3.976624 8.113484 7.254438 21 H 4.387427 4.532699 5.613100 8.842418 7.269087 22 C 4.277381 3.564364 5.080753 8.844793 7.717882 23 H 3.906531 2.806130 4.399912 8.381483 7.636693 24 H 4.624600 3.994959 5.614290 9.839640 8.769322 25 H 5.256925 4.464862 5.921619 9.068452 7.629034 26 C 5.135940 5.011548 5.702804 7.078457 4.998750 27 H 5.469438 5.204336 5.709465 6.276462 4.121339 28 H 5.727418 5.381868 6.334201 7.979048 5.846831 29 C 5.737194 6.024575 6.519871 7.491575 5.069470 30 H 5.752506 6.168366 6.794487 8.398425 6.110782 31 H 5.469031 5.983494 6.185495 6.780224 4.477175 32 H 6.805819 7.006979 7.501755 7.861925 5.051553 33 C 8.583251 8.465829 8.015362 3.841827 1.451564 34 H 9.461076 9.454159 8.946966 4.413625 2.078048 35 H 8.595648 8.403563 7.816952 3.111072 2.036322 36 C 8.834684 8.486262 8.335800 4.982349 2.460395 37 H 9.030857 8.761356 8.737024 5.794532 2.767732 38 H 9.797595 9.350232 9.200484 5.517083 3.397804 39 H 8.103704 7.603543 7.556839 4.846069 2.717003 40 H 7.887171 7.750857 6.714115 1.100040 3.720529 41 H 7.691704 7.951043 6.719290 1.099775 3.698002 42 H 6.694044 6.746414 5.448357 1.098541 4.418895 11 12 13 14 15 11 O 0.000000 12 C 5.596025 0.000000 13 H 5.890650 1.095623 0.000000 14 H 4.726327 1.091616 1.774569 0.000000 15 C 6.837100 1.521405 2.179363 2.164710 0.000000 16 H 7.706968 2.180984 2.555281 3.084608 1.094232 17 H 7.164335 2.151424 2.502027 2.513293 1.095117 18 H 6.822397 2.164635 3.084524 2.490608 1.093458 19 C 1.451937 6.972761 7.236286 6.051361 8.171611 20 H 2.034448 7.339923 7.743044 6.381089 8.416775 21 H 2.075828 7.115595 7.291851 6.146803 8.279085 22 C 2.463823 7.950270 8.122349 7.132850 9.258643 23 H 2.735731 8.059081 8.307051 7.307549 9.362035 24 H 3.399951 8.944856 9.115895 8.085381 10.220974 25 H 2.762359 7.843850 7.872198 7.099287 9.233724 26 C 1.449507 4.947812 4.996836 4.149177 6.303715 27 H 2.030849 4.268957 4.301763 3.634984 5.709852 28 H 2.075776 5.818617 5.719809 5.094815 7.223763 29 C 2.460057 4.584603 4.596410 3.660889 5.766064 30 H 2.772326 5.558134 5.585014 4.585246 6.632847 31 H 2.712282 3.906733 4.125630 2.878578 4.945346 32 H 3.397217 4.419124 4.178217 3.646951 5.623663 33 C 6.511378 2.454430 2.549989 3.300494 3.227250 34 H 7.371518 2.549652 2.502833 3.587814 2.882739 35 H 6.905012 3.295734 3.586919 4.060517 3.870633 36 C 6.294929 3.237406 2.896470 3.893553 4.350842 37 H 6.165471 3.048887 2.379760 3.637058 4.246000 38 H 7.288413 4.176372 3.762449 4.927733 5.113909 39 H 5.595717 3.682625 3.498699 4.091351 4.953300 40 H 7.439556 5.012712 5.729880 5.444624 5.248717 41 H 7.518482 4.622442 5.543318 4.966871 4.442705 42 H 7.016366 5.544890 6.445951 5.670505 5.739037 16 17 18 19 20 16 H 0.000000 17 H 1.769956 0.000000 18 H 1.775889 1.771922 0.000000 19 C 9.081777 8.415145 8.129306 0.000000 20 H 9.360361 8.674780 8.234227 1.091979 0.000000 21 H 9.228582 8.382887 8.305905 1.095301 1.772751 22 C 10.089276 9.580801 9.273578 1.520871 2.163996 23 H 10.142156 9.798148 9.311323 2.161813 2.489011 24 H 11.084557 10.491275 10.213905 2.150620 2.510042 25 H 10.010636 9.541981 9.374210 2.181479 3.084909 26 C 7.126098 6.546645 6.515724 2.454375 3.304218 27 H 6.431542 6.090299 5.969143 3.298272 4.057701 28 H 7.996210 7.439260 7.515231 2.556649 3.596323 29 C 6.684010 5.767484 6.024994 3.220638 3.895540 30 H 7.596286 6.528875 6.837564 3.029519 3.647073 31 H 5.930040 4.948921 5.090203 3.656686 4.081378 32 H 6.460911 5.535632 6.072870 4.164460 4.932203 33 C 3.023589 4.157137 3.700044 7.957949 8.390308 34 H 2.355560 3.732193 3.513555 8.812699 9.244955 35 H 3.587208 4.899334 4.098914 8.346916 8.697308 36 C 4.237712 5.104745 4.973186 7.683398 8.283369 37 H 4.229380 4.796501 5.030180 7.507863 8.189058 38 H 4.799532 5.865211 5.764900 8.652658 9.276727 39 H 5.004844 5.738176 5.433553 6.953277 7.558997 40 H 5.128688 6.334744 4.871040 8.771566 8.813647 41 H 4.434178 5.448857 3.769558 8.829050 8.749997 42 H 5.891526 6.743280 5.091561 8.217129 8.050364 21 22 23 24 25 21 H 0.000000 22 C 2.180713 0.000000 23 H 3.083581 1.093258 0.000000 24 H 2.504575 1.095093 1.773228 0.000000 25 H 2.556722 1.094222 1.776572 1.769002 0.000000 26 C 2.561205 3.213837 3.675722 4.149364 3.009119 27 H 3.598217 3.874783 4.089166 4.906597 3.602579 28 H 2.541943 2.859435 3.468356 3.723136 2.323686 29 C 2.870568 4.316300 4.942603 5.070038 4.190391 30 H 2.344149 4.197072 4.990719 4.745528 4.158537 31 H 3.450140 4.923399 5.414283 5.702501 4.968191 32 H 3.749591 5.079557 5.729958 5.832637 4.750471 33 C 8.341013 8.579684 8.442692 9.660517 8.361913 34 H 9.112222 9.509640 9.433649 10.578654 9.275526 35 H 8.846941 8.902385 8.634613 9.989417 8.751013 36 C 8.040952 8.098397 7.998763 9.179725 7.705154 37 H 7.722539 7.975129 8.022626 9.026122 7.506911 38 H 9.027888 8.962543 8.820608 10.042000 8.511234 39 H 7.407733 7.242633 7.065980 8.330263 6.855743 40 H 9.479883 9.326406 8.819754 10.351639 9.457298 41 H 9.435156 9.637212 9.241639 10.618846 9.877847 42 H 8.981336 8.855839 8.298262 9.799272 9.185564 26 27 28 29 30 26 C 0.000000 27 H 1.092422 0.000000 28 H 1.095442 1.766911 0.000000 29 C 1.521811 2.175249 2.180296 0.000000 30 H 2.181015 3.092513 2.541924 1.094401 0.000000 31 H 2.161401 2.516961 3.082834 1.093223 1.774904 32 H 2.152578 2.511449 2.516163 1.095475 1.767215 33 C 5.917032 4.924699 6.608446 6.122963 7.203275 34 H 6.697034 5.758795 7.395668 6.706205 7.764305 35 H 6.496991 5.478260 7.202278 6.854316 7.926995 36 C 5.502012 4.458540 5.972717 5.885417 6.975828 37 H 5.169473 4.214481 5.577746 5.367328 6.432891 38 H 6.482428 5.431107 6.863051 6.912613 7.996178 39 H 4.910693 3.825991 5.327826 5.552639 6.629666 40 H 7.560338 6.661043 8.378709 8.071957 9.035894 41 H 7.693571 6.932114 8.648881 7.915625 8.802659 42 H 7.449905 6.722747 8.342842 7.954627 8.792032 31 32 33 34 35 31 H 0.000000 32 H 1.779349 0.000000 33 C 5.687833 5.942840 0.000000 34 H 6.219919 6.419488 1.095267 0.000000 35 H 6.386775 6.793977 1.093736 1.765608 0.000000 36 C 5.722597 5.565990 1.521312 2.182591 2.172901 37 H 5.289749 4.877207 2.177998 2.543618 3.089546 38 H 6.796843 6.534986 2.151888 2.516983 2.508357 39 H 5.480244 5.366987 2.163520 3.086158 2.515476 40 H 7.449303 8.350717 3.672802 4.233992 2.721575 41 H 7.105427 8.246348 4.104027 4.423067 3.457418 42 H 7.248591 8.444758 4.874142 5.499820 4.126920 36 37 38 39 40 36 C 0.000000 37 H 1.094678 0.000000 38 H 1.095108 1.768664 0.000000 39 H 1.093340 1.776478 1.776650 0.000000 40 H 4.713100 5.652642 5.046456 4.601538 0.000000 41 H 5.443099 6.180395 5.959875 5.500301 1.758985 42 H 5.911264 6.734338 6.448061 5.638795 1.751118 41 42 41 H 0.000000 42 H 1.754915 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 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 12 0 1.742647 1.304557 -0.014898 2 12 0 -1.834281 1.136596 -0.216745 3 17 0 -0.143789 0.988190 1.628979 4 17 0 0.088098 0.707706 -1.799173 5 6 0 -3.297425 2.611739 -0.507321 6 1 0 -3.833599 2.511853 -1.462735 7 1 0 -4.066496 2.625952 0.279019 8 1 0 -2.864317 3.621311 -0.516723 9 6 0 3.070697 2.925773 0.069951 10 8 0 2.737545 -0.521662 0.111543 11 8 0 -2.725635 -0.729638 -0.031785 12 6 0 2.740052 -1.581851 -0.877654 13 1 0 2.871408 -2.537080 -0.357392 14 1 0 1.743504 -1.565105 -1.322893 15 6 0 3.809377 -1.366205 -1.938179 16 1 0 4.814373 -1.339339 -1.506202 17 1 0 3.776759 -2.186188 -2.663331 18 1 0 3.636918 -0.429778 -2.475779 19 6 0 -4.161521 -0.839425 -0.216984 20 1 0 -4.430805 -0.015560 -0.881176 21 1 0 -4.371321 -1.781290 -0.735211 22 6 0 -4.913615 -0.737305 1.100959 23 1 0 -4.719363 0.226429 1.579180 24 1 0 -5.989871 -0.817247 0.915187 25 1 0 -4.633906 -1.534788 1.796017 26 6 0 -2.045263 -1.959721 0.321854 27 1 0 -1.154046 -1.646397 0.870439 28 1 0 -2.681726 -2.522620 1.013267 29 6 0 -1.685360 -2.779070 -0.909018 30 1 0 -2.574623 -3.101194 -1.459618 31 1 0 -1.052955 -2.195979 -1.583707 32 1 0 -1.140110 -3.679082 -0.604476 33 6 0 3.665200 -0.693006 1.214781 34 1 0 4.583199 -1.150281 0.830351 35 1 0 3.914678 0.319577 1.544471 36 6 0 3.051699 -1.507374 2.343856 37 1 0 2.804161 -2.523767 2.021380 38 1 0 3.765402 -1.584188 3.170893 39 1 0 2.141239 -1.027979 2.713498 40 1 0 3.642086 2.973938 1.008718 41 1 0 3.813682 2.912095 -0.740784 42 1 0 2.553768 3.891711 -0.010924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490781 0.1998400 0.1816184 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\Gen\C10H26Cl2Mg2O2\SCAN-USER-1\18-Nov -2013\0\\# freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 ps eudo=read\\Mg2 L=Et2O Freq\\0,1\Mg,1.742647,-1.304557,0.014898\Mg,-1.8 34281,-1.136596,0.216745\Cl,-0.143789,-0.98819,-1.628979\Cl,0.088098,- 0.707706,1.799173\C,-3.297425,-2.611739,0.507321\H,-3.833599,-2.511853 ,1.462735\H,-4.066496,-2.625952,-0.279019\H,-2.864317,-3.621311,0.5167 23\C,3.070697,-2.925773,-0.069951\O,2.737545,0.521662,-0.111543\O,-2.7 25635,0.729638,0.031785\C,2.740052,1.581851,0.877654\H,2.871408,2.5370 8,0.357392\H,1.743504,1.565105,1.322893\C,3.809377,1.366205,1.938179\H ,4.814373,1.339339,1.506202\H,3.776759,2.186188,2.663331\H,3.636918,0. 429778,2.475779\C,-4.161521,0.839425,0.216984\H,-4.430805,0.01556,0.88 1176\H,-4.371321,1.78129,0.735211\C,-4.913615,0.737305,-1.100959\H,-4. 719363,-0.226429,-1.57918\H,-5.989871,0.817247,-0.915187\H,-4.633906,1 .534788,-1.796017\C,-2.045263,1.959721,-0.321854\H,-1.154046,1.646397, -0.870439\H,-2.681726,2.52262,-1.013267\C,-1.68536,2.77907,0.909018\H, -2.574623,3.101194,1.459618\H,-1.052955,2.195979,1.583707\H,-1.14011,3 .679082,0.604476\C,3.6652,0.693006,-1.214781\H,4.583199,1.150281,-0.83 0351\H,3.914678,-0.319577,-1.544471\C,3.051699,1.507374,-2.343856\H,2. 804161,2.523767,-2.02138\H,3.765402,1.584188,-3.170893\H,2.141239,1.02 7979,-2.713498\H,3.642086,-2.973938,-1.008718\H,3.813682,-2.912095,0.7 40784\H,2.553768,-3.891711,0.010924\\Version=ES64L-G09RevD.01\State=1- A\HF=-579.0039206\RMSD=8.111e-09\RMSF=3.426e-06\Dipole=0.1503946,3.726 4237,-0.293904\Quadrupole=14.1086736,-6.6427183,-7.4659553,0.4551433,- 0.4639027,0.3018394\PG=C01 [X(C10H26Cl2Mg2O2)]\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 6 minutes 38.8 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 21:54:44 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/6=50,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------- Mg2 L=Et2O Freq --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Mg,0,1.742647,-1.304557,0.014898 Mg,0,-1.834281,-1.136596,0.216745 Cl,0,-0.143789,-0.98819,-1.628979 Cl,0,0.088098,-0.707706,1.799173 C,0,-3.297425,-2.611739,0.507321 H,0,-3.833599,-2.511853,1.462735 H,0,-4.066496,-2.625952,-0.279019 H,0,-2.864317,-3.621311,0.516723 C,0,3.070697,-2.925773,-0.069951 O,0,2.737545,0.521662,-0.111543 O,0,-2.725635,0.729638,0.031785 C,0,2.740052,1.581851,0.877654 H,0,2.871408,2.53708,0.357392 H,0,1.743504,1.565105,1.322893 C,0,3.809377,1.366205,1.938179 H,0,4.814373,1.339339,1.506202 H,0,3.776759,2.186188,2.663331 H,0,3.636918,0.429778,2.475779 C,0,-4.161521,0.839425,0.216984 H,0,-4.430805,0.01556,0.881176 H,0,-4.371321,1.78129,0.735211 C,0,-4.913615,0.737305,-1.100959 H,0,-4.719363,-0.226429,-1.57918 H,0,-5.989871,0.817247,-0.915187 H,0,-4.633906,1.534788,-1.796017 C,0,-2.045263,1.959721,-0.321854 H,0,-1.154046,1.646397,-0.870439 H,0,-2.681726,2.52262,-1.013267 C,0,-1.68536,2.77907,0.909018 H,0,-2.574623,3.101194,1.459618 H,0,-1.052955,2.195979,1.583707 H,0,-1.14011,3.679082,0.604476 C,0,3.6652,0.693006,-1.214781 H,0,4.583199,1.150281,-0.830351 H,0,3.914678,-0.319577,-1.544471 C,0,3.051699,1.507374,-2.343856 H,0,2.804161,2.523767,-2.02138 H,0,3.765402,1.584188,-3.170893 H,0,2.141239,1.027979,-2.713498 H,0,3.642086,-2.973938,-1.008718 H,0,3.813682,-2.912095,0.740784 H,0,2.553768,-3.891711,0.010924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5221 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.5055 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.0974 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.0835 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.5073 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.5266 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.0979 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.0764 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1001 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(9,40) 1.1 calculate D2E/DX2 analytically ! ! R13 R(9,41) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(9,42) 1.0985 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.45 calculate D2E/DX2 analytically ! ! R16 R(10,33) 1.4516 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.4519 calculate D2E/DX2 analytically ! ! R18 R(11,26) 1.4495 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0956 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0916 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.5214 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0942 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.0951 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.092 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0953 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.5209 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0933 calculate D2E/DX2 analytically ! ! R29 R(22,24) 1.0951 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.0942 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.0924 calculate D2E/DX2 analytically ! ! R32 R(26,28) 1.0954 calculate D2E/DX2 analytically ! ! R33 R(26,29) 1.5218 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.0944 calculate D2E/DX2 analytically ! ! R35 R(29,31) 1.0932 calculate D2E/DX2 analytically ! ! R36 R(29,32) 1.0955 calculate D2E/DX2 analytically ! ! R37 R(33,34) 1.0953 calculate D2E/DX2 analytically ! ! R38 R(33,35) 1.0937 calculate D2E/DX2 analytically ! ! R39 R(33,36) 1.5213 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.0947 calculate D2E/DX2 analytically ! ! R41 R(36,38) 1.0951 calculate D2E/DX2 analytically ! ! R42 R(36,39) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 86.5806 calculate D2E/DX2 analytically ! ! A2 A(3,1,9) 122.9686 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 101.9852 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 129.1293 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 98.6127 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 111.8823 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 86.446 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 127.8653 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 99.8261 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 124.2814 calculate D2E/DX2 analytically ! ! A11 A(4,2,11) 103.2877 calculate D2E/DX2 analytically ! ! A12 A(5,2,11) 110.1768 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 90.9778 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 90.916 calculate D2E/DX2 analytically ! ! A15 A(2,5,6) 113.3504 calculate D2E/DX2 analytically ! ! A16 A(2,5,7) 113.4333 calculate D2E/DX2 analytically ! ! A17 A(2,5,8) 111.8638 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 106.3344 calculate D2E/DX2 analytically ! ! A19 A(6,5,8) 105.5541 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 105.657 calculate D2E/DX2 analytically ! ! A21 A(1,9,40) 113.4066 calculate D2E/DX2 analytically ! ! A22 A(1,9,41) 112.8504 calculate D2E/DX2 analytically ! ! A23 A(1,9,42) 112.2546 calculate D2E/DX2 analytically ! ! A24 A(40,9,41) 106.1849 calculate D2E/DX2 analytically ! ! A25 A(40,9,42) 105.5898 calculate D2E/DX2 analytically ! ! A26 A(41,9,42) 105.9361 calculate D2E/DX2 analytically ! ! A27 A(1,10,12) 126.8918 calculate D2E/DX2 analytically ! ! A28 A(1,10,33) 117.0494 calculate D2E/DX2 analytically ! ! A29 A(12,10,33) 115.5364 calculate D2E/DX2 analytically ! ! A30 A(2,11,19) 118.7589 calculate D2E/DX2 analytically ! ! A31 A(2,11,26) 125.6587 calculate D2E/DX2 analytically ! ! A32 A(19,11,26) 115.5402 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 108.2842 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 105.394 calculate D2E/DX2 analytically ! ! A35 A(10,12,15) 111.9083 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 108.4517 calculate D2E/DX2 analytically ! ! A37 A(13,12,15) 111.7353 calculate D2E/DX2 analytically ! ! A38 A(14,12,15) 110.8029 calculate D2E/DX2 analytically ! ! A39 A(12,15,16) 111.9519 calculate D2E/DX2 analytically ! ! A40 A(12,15,17) 109.5429 calculate D2E/DX2 analytically ! ! A41 A(12,15,18) 110.6861 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 107.8875 calculate D2E/DX2 analytically ! ! A43 A(16,15,18) 108.5373 calculate D2E/DX2 analytically ! ! A44 A(17,15,18) 108.1183 calculate D2E/DX2 analytically ! ! A45 A(11,19,20) 105.3319 calculate D2E/DX2 analytically ! ! A46 A(11,19,21) 108.3487 calculate D2E/DX2 analytically ! ! A47 A(11,19,22) 111.9278 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 108.286 calculate D2E/DX2 analytically ! ! A49 A(20,19,22) 110.7616 calculate D2E/DX2 analytically ! ! A50 A(21,19,22) 111.9022 calculate D2E/DX2 analytically ! ! A51 A(19,22,23) 110.511 calculate D2E/DX2 analytically ! ! A52 A(19,22,24) 109.5179 calculate D2E/DX2 analytically ! ! A53 A(19,22,25) 112.0309 calculate D2E/DX2 analytically ! ! A54 A(23,22,24) 108.2511 calculate D2E/DX2 analytically ! ! A55 A(23,22,25) 108.6139 calculate D2E/DX2 analytically ! ! A56 A(24,22,25) 107.8051 calculate D2E/DX2 analytically ! ! A57 A(11,26,27) 105.1916 calculate D2E/DX2 analytically ! ! A58 A(11,26,28) 108.5023 calculate D2E/DX2 analytically ! ! A59 A(11,26,29) 111.7513 calculate D2E/DX2 analytically ! ! A60 A(27,26,28) 107.7234 calculate D2E/DX2 analytically ! ! A61 A(27,26,29) 111.5709 calculate D2E/DX2 analytically ! ! A62 A(28,26,29) 111.7928 calculate D2E/DX2 analytically ! ! A63 A(26,29,30) 111.9149 calculate D2E/DX2 analytically ! ! A64 A(26,29,31) 110.4145 calculate D2E/DX2 analytically ! ! A65 A(26,29,32) 109.5845 calculate D2E/DX2 analytically ! ! A66 A(30,29,31) 108.4539 calculate D2E/DX2 analytically ! ! A67 A(30,29,32) 107.6064 calculate D2E/DX2 analytically ! ! A68 A(31,29,32) 108.7746 calculate D2E/DX2 analytically ! ! A69 A(10,33,34) 108.5514 calculate D2E/DX2 analytically ! ! A70 A(10,33,35) 105.4019 calculate D2E/DX2 analytically ! ! A71 A(10,33,36) 111.6875 calculate D2E/DX2 analytically ! ! A72 A(34,33,35) 107.5264 calculate D2E/DX2 analytically ! ! A73 A(34,33,36) 112.0248 calculate D2E/DX2 analytically ! ! A74 A(35,33,36) 111.3372 calculate D2E/DX2 analytically ! ! A75 A(33,36,37) 111.6899 calculate D2E/DX2 analytically ! ! A76 A(33,36,38) 109.5862 calculate D2E/DX2 analytically ! ! A77 A(33,36,39) 110.6109 calculate D2E/DX2 analytically ! ! A78 A(37,36,38) 107.7413 calculate D2E/DX2 analytically ! ! A79 A(37,36,39) 108.5663 calculate D2E/DX2 analytically ! ! A80 A(38,36,39) 108.5503 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -17.0178 calculate D2E/DX2 analytically ! ! D2 D(9,1,3,2) 118.6079 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,2) -115.105 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 16.8837 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,2) -113.9718 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,2) 118.4998 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,40) 60.562 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,41) -178.6401 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,42) -59.0123 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,40) 176.413 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,41) -62.7891 calculate D2E/DX2 analytically ! ! D12 D(4,1,9,42) 56.8387 calculate D2E/DX2 analytically ! ! D13 D(10,1,9,40) -61.2578 calculate D2E/DX2 analytically ! ! D14 D(10,1,9,41) 59.5401 calculate D2E/DX2 analytically ! ! D15 D(10,1,9,42) 179.168 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,12) 107.064 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,33) -81.643 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,12) 18.7553 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,33) -169.9516 calculate D2E/DX2 analytically ! ! D20 D(9,1,10,12) -119.7192 calculate D2E/DX2 analytically ! ! D21 D(9,1,10,33) 51.5739 calculate D2E/DX2 analytically ! ! D22 D(4,2,3,1) 16.8739 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,1) -114.9282 calculate D2E/DX2 analytically ! ! D24 D(11,2,3,1) 119.7566 calculate D2E/DX2 analytically ! ! D25 D(3,2,4,1) -16.9891 calculate D2E/DX2 analytically ! ! D26 D(5,2,4,1) 117.5944 calculate D2E/DX2 analytically ! ! D27 D(11,2,4,1) -116.2554 calculate D2E/DX2 analytically ! ! D28 D(3,2,5,6) 172.9102 calculate D2E/DX2 analytically ! ! D29 D(3,2,5,7) -65.6914 calculate D2E/DX2 analytically ! ! D30 D(3,2,5,8) 53.7053 calculate D2E/DX2 analytically ! ! D31 D(4,2,5,6) 57.1263 calculate D2E/DX2 analytically ! ! D32 D(4,2,5,7) 178.5247 calculate D2E/DX2 analytically ! ! D33 D(4,2,5,8) -62.0786 calculate D2E/DX2 analytically ! ! D34 D(11,2,5,6) -66.0245 calculate D2E/DX2 analytically ! ! D35 D(11,2,5,7) 55.3739 calculate D2E/DX2 analytically ! ! D36 D(11,2,5,8) 174.7706 calculate D2E/DX2 analytically ! ! D37 D(3,2,11,19) 141.2961 calculate D2E/DX2 analytically ! ! D38 D(3,2,11,26) -36.2307 calculate D2E/DX2 analytically ! ! D39 D(4,2,11,19) -130.0642 calculate D2E/DX2 analytically ! ! D40 D(4,2,11,26) 52.409 calculate D2E/DX2 analytically ! ! D41 D(5,2,11,19) 4.634 calculate D2E/DX2 analytically ! ! D42 D(5,2,11,26) -172.8927 calculate D2E/DX2 analytically ! ! D43 D(1,10,12,13) -150.6533 calculate D2E/DX2 analytically ! ! D44 D(1,10,12,14) -34.759 calculate D2E/DX2 analytically ! ! D45 D(1,10,12,15) 85.7566 calculate D2E/DX2 analytically ! ! D46 D(33,10,12,13) 37.9399 calculate D2E/DX2 analytically ! ! D47 D(33,10,12,14) 153.8342 calculate D2E/DX2 analytically ! ! D48 D(33,10,12,15) -85.6502 calculate D2E/DX2 analytically ! ! D49 D(1,10,33,34) -135.3041 calculate D2E/DX2 analytically ! ! D50 D(1,10,33,35) -20.3474 calculate D2E/DX2 analytically ! ! D51 D(1,10,33,36) 100.6982 calculate D2E/DX2 analytically ! ! D52 D(12,10,33,34) 36.9848 calculate D2E/DX2 analytically ! ! D53 D(12,10,33,35) 151.9415 calculate D2E/DX2 analytically ! ! D54 D(12,10,33,36) -87.0129 calculate D2E/DX2 analytically ! ! D55 D(2,11,19,20) 26.951 calculate D2E/DX2 analytically ! ! D56 D(2,11,19,21) 142.6534 calculate D2E/DX2 analytically ! ! D57 D(2,11,19,22) -93.4864 calculate D2E/DX2 analytically ! ! D58 D(26,11,19,20) -155.276 calculate D2E/DX2 analytically ! ! D59 D(26,11,19,21) -39.5736 calculate D2E/DX2 analytically ! ! D60 D(26,11,19,22) 84.2866 calculate D2E/DX2 analytically ! ! D61 D(2,11,26,27) 24.0537 calculate D2E/DX2 analytically ! ! D62 D(2,11,26,28) 139.1099 calculate D2E/DX2 analytically ! ! D63 D(2,11,26,29) -97.1785 calculate D2E/DX2 analytically ! ! D64 D(19,11,26,27) -153.5433 calculate D2E/DX2 analytically ! ! D65 D(19,11,26,28) -38.4871 calculate D2E/DX2 analytically ! ! D66 D(19,11,26,29) 85.2244 calculate D2E/DX2 analytically ! ! D67 D(10,12,15,16) 60.3908 calculate D2E/DX2 analytically ! ! D68 D(10,12,15,17) -179.9744 calculate D2E/DX2 analytically ! ! D69 D(10,12,15,18) -60.8465 calculate D2E/DX2 analytically ! ! D70 D(13,12,15,16) -61.2343 calculate D2E/DX2 analytically ! ! D71 D(13,12,15,17) 58.4004 calculate D2E/DX2 analytically ! ! D72 D(13,12,15,18) 177.5283 calculate D2E/DX2 analytically ! ! D73 D(14,12,15,16) 177.7046 calculate D2E/DX2 analytically ! ! D74 D(14,12,15,17) -62.6606 calculate D2E/DX2 analytically ! ! D75 D(14,12,15,18) 56.4672 calculate D2E/DX2 analytically ! ! D76 D(11,19,22,23) 60.4109 calculate D2E/DX2 analytically ! ! D77 D(11,19,22,24) 179.5791 calculate D2E/DX2 analytically ! ! D78 D(11,19,22,25) -60.8557 calculate D2E/DX2 analytically ! ! D79 D(20,19,22,23) -56.8109 calculate D2E/DX2 analytically ! ! D80 D(20,19,22,24) 62.3573 calculate D2E/DX2 analytically ! ! D81 D(20,19,22,25) -178.0774 calculate D2E/DX2 analytically ! ! D82 D(21,19,22,23) -177.746 calculate D2E/DX2 analytically ! ! D83 D(21,19,22,24) -58.5778 calculate D2E/DX2 analytically ! ! D84 D(21,19,22,25) 60.9875 calculate D2E/DX2 analytically ! ! D85 D(11,26,29,30) -62.8899 calculate D2E/DX2 analytically ! ! D86 D(11,26,29,31) 58.0268 calculate D2E/DX2 analytically ! ! D87 D(11,26,29,32) 177.823 calculate D2E/DX2 analytically ! ! D88 D(27,26,29,30) 179.6508 calculate D2E/DX2 analytically ! ! D89 D(27,26,29,31) -59.4325 calculate D2E/DX2 analytically ! ! D90 D(27,26,29,32) 60.3637 calculate D2E/DX2 analytically ! ! D91 D(28,26,29,30) 58.9462 calculate D2E/DX2 analytically ! ! D92 D(28,26,29,31) 179.8629 calculate D2E/DX2 analytically ! ! D93 D(28,26,29,32) -60.3409 calculate D2E/DX2 analytically ! ! D94 D(10,33,36,37) 62.7465 calculate D2E/DX2 analytically ! ! D95 D(10,33,36,38) -177.9392 calculate D2E/DX2 analytically ! ! D96 D(10,33,36,39) -58.2967 calculate D2E/DX2 analytically ! ! D97 D(34,33,36,37) -59.2743 calculate D2E/DX2 analytically ! ! D98 D(34,33,36,38) 60.04 calculate D2E/DX2 analytically ! ! D99 D(34,33,36,39) 179.6825 calculate D2E/DX2 analytically ! ! D100 D(35,33,36,37) -179.7238 calculate D2E/DX2 analytically ! ! D101 D(35,33,36,38) -60.4095 calculate D2E/DX2 analytically ! ! D102 D(35,33,36,39) 59.233 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742647 -1.304557 0.014898 2 12 0 -1.834281 -1.136596 0.216745 3 17 0 -0.143789 -0.988190 -1.628979 4 17 0 0.088098 -0.707706 1.799173 5 6 0 -3.297425 -2.611739 0.507321 6 1 0 -3.833599 -2.511853 1.462735 7 1 0 -4.066496 -2.625952 -0.279019 8 1 0 -2.864317 -3.621311 0.516723 9 6 0 3.070697 -2.925773 -0.069951 10 8 0 2.737545 0.521662 -0.111543 11 8 0 -2.725635 0.729638 0.031785 12 6 0 2.740052 1.581851 0.877654 13 1 0 2.871408 2.537080 0.357392 14 1 0 1.743504 1.565105 1.322893 15 6 0 3.809377 1.366205 1.938179 16 1 0 4.814373 1.339339 1.506202 17 1 0 3.776759 2.186188 2.663331 18 1 0 3.636918 0.429778 2.475779 19 6 0 -4.161521 0.839425 0.216984 20 1 0 -4.430805 0.015560 0.881176 21 1 0 -4.371321 1.781290 0.735211 22 6 0 -4.913615 0.737305 -1.100959 23 1 0 -4.719363 -0.226429 -1.579180 24 1 0 -5.989871 0.817247 -0.915187 25 1 0 -4.633906 1.534788 -1.796017 26 6 0 -2.045263 1.959721 -0.321854 27 1 0 -1.154046 1.646397 -0.870439 28 1 0 -2.681726 2.522620 -1.013267 29 6 0 -1.685360 2.779070 0.909018 30 1 0 -2.574623 3.101194 1.459618 31 1 0 -1.052955 2.195979 1.583707 32 1 0 -1.140110 3.679082 0.604476 33 6 0 3.665200 0.693006 -1.214781 34 1 0 4.583199 1.150281 -0.830351 35 1 0 3.914678 -0.319577 -1.544471 36 6 0 3.051699 1.507374 -2.343856 37 1 0 2.804161 2.523767 -2.021380 38 1 0 3.765402 1.584188 -3.170893 39 1 0 2.141239 1.027979 -2.713498 40 1 0 3.642086 -2.973938 -1.008718 41 1 0 3.813682 -2.912095 0.740784 42 1 0 2.553768 -3.891711 0.010924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586554 0.000000 3 Cl 2.522114 2.507286 0.000000 4 Cl 2.505474 2.526572 3.447415 0.000000 5 C 5.230060 2.097921 4.140665 4.093408 0.000000 6 H 5.886282 2.727837 5.049252 4.329878 1.100125 7 H 5.964781 2.728873 4.460077 5.025853 1.100001 8 H 5.181052 2.706431 4.351854 4.341719 1.098593 9 C 2.097441 5.228973 4.064199 4.160450 6.401940 10 O 2.083479 4.874340 3.589478 3.490236 6.828035 11 O 4.909560 2.076428 3.517812 3.620319 3.423139 12 C 3.173408 5.362022 4.604873 3.622724 7.360331 13 H 4.018654 5.971531 5.046247 4.511561 8.036623 14 H 3.153698 4.617716 4.335290 2.851821 6.597132 15 C 3.886303 6.409230 5.821968 4.262434 8.269101 16 H 4.318527 7.210933 6.311111 5.158866 9.077998 17 H 4.830850 6.964944 6.623541 4.767348 8.815473 18 H 3.556981 6.122972 5.757900 3.787584 7.823731 19 C 6.284640 3.052983 4.784342 4.791263 3.569522 20 H 6.372178 2.917339 5.068224 4.667581 2.885657 21 H 6.886357 3.901210 5.579556 5.216659 4.528122 22 C 7.051252 3.837987 5.099743 5.959526 4.051510 23 H 6.742479 3.518160 4.638819 5.895471 3.473485 24 H 8.072109 4.729450 6.160014 6.828978 4.585928 25 H 7.211222 4.361812 5.153103 6.344406 4.928005 26 C 5.011704 3.149886 3.743576 4.020591 4.811828 27 H 4.228804 3.064268 2.921823 3.769821 4.962259 28 H 5.939653 3.952335 4.375616 5.100662 5.390076 29 C 5.406172 3.979178 4.796886 4.011874 5.641005 30 H 6.335351 4.477913 5.671988 4.659732 5.836687 31 H 4.746610 3.685799 4.613769 3.127269 5.413908 32 H 5.787447 4.880877 5.269194 4.709533 6.651156 33 C 3.032916 5.970008 4.184062 4.882783 7.897159 34 H 3.848300 6.892769 5.249312 5.529235 8.834387 35 H 2.849480 6.067943 4.114042 5.096402 7.840809 36 C 3.896703 6.117193 4.117042 5.554656 8.087501 37 H 4.464225 6.318434 4.601981 5.693509 8.366427 38 H 4.752436 7.087680 4.927109 6.593701 9.001033 39 H 3.611612 5.392260 3.234574 5.252827 7.293853 40 H 2.728093 5.904929 4.319811 5.064671 7.112410 41 H 2.720345 5.943610 4.997876 4.456399 7.121275 42 H 2.711328 5.185364 4.289118 4.406274 6.010091 6 7 8 9 10 6 H 0.000000 7 H 1.760956 0.000000 8 H 1.750812 1.751907 0.000000 9 C 7.084473 7.146546 6.004361 0.000000 10 O 7.406787 7.498700 6.995699 3.463745 0.000000 11 O 3.712474 3.626912 4.380086 6.853455 5.469016 12 C 7.766184 8.085332 7.655855 4.618003 1.450006 13 H 8.465851 8.671588 8.417227 5.483165 2.073579 14 H 6.909792 7.340789 6.984328 4.885636 2.033346 15 C 8.583732 9.103991 8.451866 4.795760 2.462405 16 H 9.466836 9.888396 9.195075 4.869892 2.756612 17 H 9.023889 9.660785 9.079585 5.839649 3.398608 18 H 8.092470 8.733212 7.906660 4.249832 2.740721 19 C 3.590333 3.501983 4.655185 8.158678 6.914189 20 H 2.661331 2.907982 3.976624 8.113484 7.254438 21 H 4.387427 4.532699 5.613100 8.842418 7.269087 22 C 4.277381 3.564364 5.080753 8.844793 7.717882 23 H 3.906531 2.806130 4.399912 8.381483 7.636693 24 H 4.624600 3.994959 5.614290 9.839640 8.769322 25 H 5.256925 4.464862 5.921619 9.068452 7.629034 26 C 5.135940 5.011548 5.702804 7.078457 4.998750 27 H 5.469438 5.204336 5.709465 6.276462 4.121339 28 H 5.727418 5.381868 6.334201 7.979048 5.846831 29 C 5.737194 6.024575 6.519871 7.491575 5.069470 30 H 5.752506 6.168366 6.794487 8.398425 6.110782 31 H 5.469031 5.983494 6.185495 6.780224 4.477175 32 H 6.805819 7.006979 7.501755 7.861925 5.051553 33 C 8.583251 8.465829 8.015362 3.841827 1.451564 34 H 9.461076 9.454159 8.946966 4.413625 2.078048 35 H 8.595648 8.403563 7.816952 3.111072 2.036322 36 C 8.834684 8.486262 8.335800 4.982349 2.460395 37 H 9.030857 8.761356 8.737024 5.794532 2.767732 38 H 9.797595 9.350232 9.200484 5.517083 3.397804 39 H 8.103704 7.603543 7.556839 4.846069 2.717003 40 H 7.887171 7.750857 6.714115 1.100040 3.720529 41 H 7.691704 7.951043 6.719290 1.099775 3.698002 42 H 6.694044 6.746414 5.448357 1.098541 4.418895 11 12 13 14 15 11 O 0.000000 12 C 5.596025 0.000000 13 H 5.890650 1.095623 0.000000 14 H 4.726327 1.091616 1.774569 0.000000 15 C 6.837100 1.521405 2.179363 2.164710 0.000000 16 H 7.706968 2.180984 2.555281 3.084608 1.094232 17 H 7.164335 2.151424 2.502027 2.513293 1.095117 18 H 6.822397 2.164635 3.084524 2.490608 1.093458 19 C 1.451937 6.972761 7.236286 6.051361 8.171611 20 H 2.034448 7.339923 7.743044 6.381089 8.416775 21 H 2.075828 7.115595 7.291851 6.146803 8.279085 22 C 2.463823 7.950270 8.122349 7.132850 9.258643 23 H 2.735731 8.059081 8.307051 7.307549 9.362035 24 H 3.399951 8.944856 9.115895 8.085381 10.220974 25 H 2.762359 7.843850 7.872198 7.099287 9.233724 26 C 1.449507 4.947812 4.996836 4.149177 6.303715 27 H 2.030849 4.268957 4.301763 3.634984 5.709852 28 H 2.075776 5.818617 5.719809 5.094815 7.223763 29 C 2.460057 4.584603 4.596410 3.660889 5.766064 30 H 2.772326 5.558134 5.585014 4.585246 6.632847 31 H 2.712282 3.906733 4.125630 2.878578 4.945346 32 H 3.397217 4.419124 4.178217 3.646951 5.623663 33 C 6.511378 2.454430 2.549989 3.300494 3.227250 34 H 7.371518 2.549652 2.502833 3.587814 2.882739 35 H 6.905012 3.295734 3.586919 4.060517 3.870633 36 C 6.294929 3.237406 2.896470 3.893553 4.350842 37 H 6.165471 3.048887 2.379760 3.637058 4.246000 38 H 7.288413 4.176372 3.762449 4.927733 5.113909 39 H 5.595717 3.682625 3.498699 4.091351 4.953300 40 H 7.439556 5.012712 5.729880 5.444624 5.248717 41 H 7.518482 4.622442 5.543318 4.966871 4.442705 42 H 7.016366 5.544890 6.445951 5.670505 5.739037 16 17 18 19 20 16 H 0.000000 17 H 1.769956 0.000000 18 H 1.775889 1.771922 0.000000 19 C 9.081777 8.415145 8.129306 0.000000 20 H 9.360361 8.674780 8.234227 1.091979 0.000000 21 H 9.228582 8.382887 8.305905 1.095301 1.772751 22 C 10.089276 9.580801 9.273578 1.520871 2.163996 23 H 10.142156 9.798148 9.311323 2.161813 2.489011 24 H 11.084557 10.491275 10.213905 2.150620 2.510042 25 H 10.010636 9.541981 9.374210 2.181479 3.084909 26 C 7.126098 6.546645 6.515724 2.454375 3.304218 27 H 6.431542 6.090299 5.969143 3.298272 4.057701 28 H 7.996210 7.439260 7.515231 2.556649 3.596323 29 C 6.684010 5.767484 6.024994 3.220638 3.895540 30 H 7.596286 6.528875 6.837564 3.029519 3.647073 31 H 5.930040 4.948921 5.090203 3.656686 4.081378 32 H 6.460911 5.535632 6.072870 4.164460 4.932203 33 C 3.023589 4.157137 3.700044 7.957949 8.390308 34 H 2.355560 3.732193 3.513555 8.812699 9.244955 35 H 3.587208 4.899334 4.098914 8.346916 8.697308 36 C 4.237712 5.104745 4.973186 7.683398 8.283369 37 H 4.229380 4.796501 5.030180 7.507863 8.189058 38 H 4.799532 5.865211 5.764900 8.652658 9.276727 39 H 5.004844 5.738176 5.433553 6.953277 7.558997 40 H 5.128688 6.334744 4.871040 8.771566 8.813647 41 H 4.434178 5.448857 3.769558 8.829050 8.749997 42 H 5.891526 6.743280 5.091561 8.217129 8.050364 21 22 23 24 25 21 H 0.000000 22 C 2.180713 0.000000 23 H 3.083581 1.093258 0.000000 24 H 2.504575 1.095093 1.773228 0.000000 25 H 2.556722 1.094222 1.776572 1.769002 0.000000 26 C 2.561205 3.213837 3.675722 4.149364 3.009119 27 H 3.598217 3.874783 4.089166 4.906597 3.602579 28 H 2.541943 2.859435 3.468356 3.723136 2.323686 29 C 2.870568 4.316300 4.942603 5.070038 4.190391 30 H 2.344149 4.197072 4.990719 4.745528 4.158537 31 H 3.450140 4.923399 5.414283 5.702501 4.968191 32 H 3.749591 5.079557 5.729958 5.832637 4.750471 33 C 8.341013 8.579684 8.442692 9.660517 8.361913 34 H 9.112222 9.509640 9.433649 10.578654 9.275526 35 H 8.846941 8.902385 8.634613 9.989417 8.751013 36 C 8.040952 8.098397 7.998763 9.179725 7.705154 37 H 7.722539 7.975129 8.022626 9.026122 7.506911 38 H 9.027888 8.962543 8.820608 10.042000 8.511234 39 H 7.407733 7.242633 7.065980 8.330263 6.855743 40 H 9.479883 9.326406 8.819754 10.351639 9.457298 41 H 9.435156 9.637212 9.241639 10.618846 9.877847 42 H 8.981336 8.855839 8.298262 9.799272 9.185564 26 27 28 29 30 26 C 0.000000 27 H 1.092422 0.000000 28 H 1.095442 1.766911 0.000000 29 C 1.521811 2.175249 2.180296 0.000000 30 H 2.181015 3.092513 2.541924 1.094401 0.000000 31 H 2.161401 2.516961 3.082834 1.093223 1.774904 32 H 2.152578 2.511449 2.516163 1.095475 1.767215 33 C 5.917032 4.924699 6.608446 6.122963 7.203275 34 H 6.697034 5.758795 7.395668 6.706205 7.764305 35 H 6.496991 5.478260 7.202278 6.854316 7.926995 36 C 5.502012 4.458540 5.972717 5.885417 6.975828 37 H 5.169473 4.214481 5.577746 5.367328 6.432891 38 H 6.482428 5.431107 6.863051 6.912613 7.996178 39 H 4.910693 3.825991 5.327826 5.552639 6.629666 40 H 7.560338 6.661043 8.378709 8.071957 9.035894 41 H 7.693571 6.932114 8.648881 7.915625 8.802659 42 H 7.449905 6.722747 8.342842 7.954627 8.792032 31 32 33 34 35 31 H 0.000000 32 H 1.779349 0.000000 33 C 5.687833 5.942840 0.000000 34 H 6.219919 6.419488 1.095267 0.000000 35 H 6.386775 6.793977 1.093736 1.765608 0.000000 36 C 5.722597 5.565990 1.521312 2.182591 2.172901 37 H 5.289749 4.877207 2.177998 2.543618 3.089546 38 H 6.796843 6.534986 2.151888 2.516983 2.508357 39 H 5.480244 5.366987 2.163520 3.086158 2.515476 40 H 7.449303 8.350717 3.672802 4.233992 2.721575 41 H 7.105427 8.246348 4.104027 4.423067 3.457418 42 H 7.248591 8.444758 4.874142 5.499820 4.126920 36 37 38 39 40 36 C 0.000000 37 H 1.094678 0.000000 38 H 1.095108 1.768664 0.000000 39 H 1.093340 1.776478 1.776650 0.000000 40 H 4.713100 5.652642 5.046456 4.601538 0.000000 41 H 5.443099 6.180395 5.959875 5.500301 1.758985 42 H 5.911264 6.734338 6.448061 5.638795 1.751118 41 42 41 H 0.000000 42 H 1.754915 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 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 12 0 1.742647 1.304557 -0.014898 2 12 0 -1.834281 1.136596 -0.216745 3 17 0 -0.143789 0.988190 1.628979 4 17 0 0.088098 0.707706 -1.799173 5 6 0 -3.297425 2.611739 -0.507321 6 1 0 -3.833599 2.511853 -1.462735 7 1 0 -4.066496 2.625952 0.279019 8 1 0 -2.864317 3.621311 -0.516723 9 6 0 3.070697 2.925773 0.069951 10 8 0 2.737545 -0.521662 0.111543 11 8 0 -2.725635 -0.729638 -0.031785 12 6 0 2.740052 -1.581851 -0.877654 13 1 0 2.871408 -2.537080 -0.357392 14 1 0 1.743504 -1.565105 -1.322893 15 6 0 3.809377 -1.366205 -1.938179 16 1 0 4.814373 -1.339339 -1.506202 17 1 0 3.776759 -2.186188 -2.663331 18 1 0 3.636918 -0.429778 -2.475779 19 6 0 -4.161521 -0.839425 -0.216984 20 1 0 -4.430805 -0.015560 -0.881176 21 1 0 -4.371321 -1.781290 -0.735211 22 6 0 -4.913615 -0.737305 1.100959 23 1 0 -4.719363 0.226429 1.579180 24 1 0 -5.989871 -0.817247 0.915187 25 1 0 -4.633906 -1.534788 1.796017 26 6 0 -2.045263 -1.959721 0.321854 27 1 0 -1.154046 -1.646397 0.870439 28 1 0 -2.681726 -2.522620 1.013267 29 6 0 -1.685360 -2.779070 -0.909018 30 1 0 -2.574623 -3.101194 -1.459618 31 1 0 -1.052955 -2.195979 -1.583707 32 1 0 -1.140110 -3.679082 -0.604476 33 6 0 3.665200 -0.693006 1.214781 34 1 0 4.583199 -1.150281 0.830351 35 1 0 3.914678 0.319577 1.544471 36 6 0 3.051699 -1.507374 2.343856 37 1 0 2.804161 -2.523767 2.021380 38 1 0 3.765402 -1.584188 3.170893 39 1 0 2.141239 -1.027979 2.713498 40 1 0 3.642086 2.973938 1.008718 41 1 0 3.813682 2.912095 -0.740784 42 1 0 2.553768 3.891711 -0.010924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490781 0.1998400 0.1816184 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 36 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 38 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 39 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 40 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 41 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 42 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2363485193 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920604 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0426 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 330 NOA= 60 NOB= 60 NVA= 270 NVB= 270 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1511615836. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.16D+02 3.37D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 4.08D+00 3.87D-01. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.71D-02 2.05D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.57D-05 8.35D-04. 126 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.61D-08 2.86D-05. 55 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.27D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.18D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 688 with 129 vectors. Isotropic polarizability for W= 0.000000 168.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20249 -19.20180 -10.26182 -10.26079 -10.25979 Alpha occ. eigenvalues -- -10.25940 -10.19545 -10.19543 -10.19451 -10.19360 Alpha occ. eigenvalues -- -10.09832 -10.09716 -1.07244 -1.07143 -0.79984 Alpha occ. eigenvalues -- -0.79854 -0.76274 -0.75879 -0.75831 -0.75058 Alpha occ. eigenvalues -- -0.67156 -0.67117 -0.61777 -0.61604 -0.61361 Alpha occ. eigenvalues -- -0.61195 -0.53003 -0.52886 -0.52622 -0.52502 Alpha occ. eigenvalues -- -0.46611 -0.46426 -0.45027 -0.44959 -0.44006 Alpha occ. eigenvalues -- -0.43949 -0.40986 -0.40925 -0.40347 -0.40146 Alpha occ. eigenvalues -- -0.39747 -0.39714 -0.37751 -0.37644 -0.36150 Alpha occ. eigenvalues -- -0.35826 -0.34083 -0.33470 -0.33305 -0.33110 Alpha occ. eigenvalues -- -0.32981 -0.32726 -0.31822 -0.30702 -0.30413 Alpha occ. eigenvalues -- -0.29731 -0.29044 -0.28045 -0.21233 -0.20946 Alpha virt. eigenvalues -- 0.02344 0.04083 0.04282 0.05269 0.06296 Alpha virt. eigenvalues -- 0.06992 0.07208 0.08004 0.08102 0.09502 Alpha virt. eigenvalues -- 0.10522 0.11054 0.11560 0.13167 0.13283 Alpha virt. eigenvalues -- 0.13799 0.13978 0.14512 0.14637 0.14816 Alpha virt. eigenvalues -- 0.15089 0.15592 0.16355 0.16855 0.17021 Alpha virt. eigenvalues -- 0.18110 0.19068 0.19136 0.19766 0.20046 Alpha virt. eigenvalues -- 0.20435 0.20649 0.21071 0.21926 0.22250 Alpha virt. eigenvalues -- 0.22573 0.22962 0.23347 0.23853 0.23990 Alpha virt. eigenvalues -- 0.26222 0.27462 0.27852 0.28475 0.30902 Alpha virt. eigenvalues -- 0.32854 0.36053 0.39045 0.47696 0.48796 Alpha virt. eigenvalues -- 0.49340 0.49710 0.50956 0.52764 0.52927 Alpha virt. eigenvalues -- 0.53274 0.53865 0.54645 0.55647 0.56047 Alpha virt. eigenvalues -- 0.56493 0.57820 0.58237 0.59947 0.63559 Alpha virt. eigenvalues -- 0.64208 0.64968 0.65095 0.65641 0.65921 Alpha virt. eigenvalues -- 0.66484 0.68112 0.68243 0.69899 0.71163 Alpha virt. eigenvalues -- 0.72829 0.74369 0.75452 0.76230 0.77199 Alpha virt. eigenvalues -- 0.78887 0.81177 0.82193 0.83408 0.84516 Alpha virt. eigenvalues -- 0.84914 0.85605 0.86174 0.86997 0.87760 Alpha virt. eigenvalues -- 0.87963 0.88163 0.88690 0.89832 0.90432 Alpha virt. eigenvalues -- 0.91734 0.92593 0.93065 0.93680 0.94103 Alpha virt. eigenvalues -- 0.94536 0.95567 0.96015 0.96812 0.98333 Alpha virt. eigenvalues -- 0.98854 0.99809 1.00619 1.01683 1.02836 Alpha virt. eigenvalues -- 1.04696 1.04974 1.06463 1.08143 1.10252 Alpha virt. eigenvalues -- 1.11193 1.12080 1.13874 1.19134 1.22466 Alpha virt. eigenvalues -- 1.23752 1.24881 1.25888 1.26509 1.29853 Alpha virt. eigenvalues -- 1.34072 1.35455 1.36985 1.44858 1.46774 Alpha virt. eigenvalues -- 1.49251 1.50532 1.51713 1.52557 1.57393 Alpha virt. eigenvalues -- 1.57829 1.59347 1.59386 1.61398 1.62505 Alpha virt. eigenvalues -- 1.63075 1.63475 1.65299 1.65696 1.65860 Alpha virt. eigenvalues -- 1.66489 1.75755 1.76017 1.80536 1.81162 Alpha virt. eigenvalues -- 1.83574 1.83844 1.85097 1.85601 1.90225 Alpha virt. eigenvalues -- 1.90704 1.91970 1.92376 1.96151 1.96273 Alpha virt. eigenvalues -- 2.01303 2.01768 2.02675 2.02782 2.02843 Alpha virt. eigenvalues -- 2.02936 2.03285 2.04006 2.04785 2.05107 Alpha virt. eigenvalues -- 2.06538 2.07135 2.10845 2.10908 2.11118 Alpha virt. eigenvalues -- 2.11190 2.11304 2.11560 2.15152 2.15324 Alpha virt. eigenvalues -- 2.15657 2.16979 2.17428 2.17840 2.18110 Alpha virt. eigenvalues -- 2.19550 2.23219 2.23656 2.24021 2.24418 Alpha virt. eigenvalues -- 2.27284 2.27856 2.30352 2.30628 2.32463 Alpha virt. eigenvalues -- 2.32737 2.33185 2.33779 2.34395 2.34558 Alpha virt. eigenvalues -- 2.40608 2.41278 2.41391 2.41566 2.46214 Alpha virt. eigenvalues -- 2.46480 2.57208 2.57272 2.60099 2.60393 Alpha virt. eigenvalues -- 2.65925 2.66062 2.66297 2.66635 2.70234 Alpha virt. eigenvalues -- 2.70409 2.73946 2.74507 2.74866 2.75076 Alpha virt. eigenvalues -- 2.76364 2.76589 2.78718 2.78920 2.80522 Alpha virt. eigenvalues -- 2.80724 2.84537 2.84589 2.85565 2.85580 Alpha virt. eigenvalues -- 2.85754 2.85921 2.86263 2.86714 2.88246 Alpha virt. eigenvalues -- 2.88581 2.90293 2.90499 2.95890 2.96516 Alpha virt. eigenvalues -- 3.17281 3.17866 3.19079 3.19657 3.21989 Alpha virt. eigenvalues -- 3.23113 3.26751 3.27673 3.29627 3.30385 Alpha virt. eigenvalues -- 3.38161 3.38342 3.38826 3.38945 3.44122 Alpha virt. eigenvalues -- 3.44370 3.45671 3.46031 3.48152 3.48659 Alpha virt. eigenvalues -- 3.48778 3.49967 3.50650 3.51210 3.51348 Alpha virt. eigenvalues -- 3.51847 5.14579 5.67147 7.06793 9.82734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.465731 -0.021168 0.142043 0.145621 -0.002630 0.000495 2 Mg -0.021168 0.449856 0.147199 0.135584 0.337285 -0.009895 3 Cl 0.142043 0.147199 7.293977 -0.030123 -0.002849 0.000014 4 Cl 0.145621 0.135584 -0.030123 7.304778 -0.003489 -0.000133 5 C -0.002630 0.337285 -0.002849 -0.003489 5.303608 0.369110 6 H 0.000495 -0.009895 0.000014 -0.000133 0.369110 0.612286 7 H 0.000696 -0.010037 -0.000087 0.000019 0.368012 -0.034576 8 H -0.001889 -0.012736 -0.000105 -0.000101 0.373168 -0.028365 9 C 0.344813 -0.001178 -0.004016 -0.002611 0.000000 0.000000 10 O 0.085702 -0.001234 -0.004011 -0.004230 0.000000 0.000000 11 O -0.000968 0.080610 -0.003860 -0.003503 -0.006621 0.000121 12 C -0.009687 -0.000151 -0.000058 -0.004524 0.000000 0.000000 13 H 0.001525 0.000255 -0.000019 0.000191 0.000000 0.000000 14 H -0.006485 0.001929 -0.000087 0.010085 0.000000 0.000000 15 C 0.003052 -0.000426 -0.000002 -0.000612 0.000000 0.000000 16 H 0.000136 0.000060 0.000000 0.000001 0.000000 0.000000 17 H -0.000578 -0.000016 0.000000 -0.000005 0.000000 0.000000 18 H 0.005196 0.000146 -0.000002 0.001032 0.000000 0.000000 19 C 0.000088 -0.010118 -0.000024 0.000001 -0.001341 -0.001024 20 H 0.000053 0.002378 -0.000009 -0.000050 0.004967 0.000876 21 H -0.000045 0.003164 -0.000006 -0.000006 0.000102 -0.000011 22 C -0.000045 -0.000643 0.000005 -0.000003 -0.001191 0.000069 23 H 0.000025 0.007307 -0.000080 -0.000001 0.001243 -0.000137 24 H 0.000004 -0.000160 0.000000 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0.000000 41 H -0.011386 0.000942 0.000023 -0.000052 0.000000 0.000000 42 H -0.015177 -0.002993 -0.000123 -0.000077 0.000000 0.000000 7 8 9 10 11 12 1 Mg 0.000696 -0.001889 0.344813 0.085702 -0.000968 -0.009687 2 Mg -0.010037 -0.012736 -0.001178 -0.001234 0.080610 -0.000151 3 Cl -0.000087 -0.000105 -0.004016 -0.004011 -0.003860 -0.000058 4 Cl 0.000019 -0.000101 -0.002611 -0.004230 -0.003503 -0.004524 5 C 0.368012 0.373168 0.000000 0.000000 -0.006621 0.000000 6 H -0.034576 -0.028365 0.000000 0.000000 0.000121 0.000000 7 H 0.615686 -0.028288 0.000000 0.000000 0.000046 0.000000 8 H -0.028288 0.593423 0.000000 0.000000 0.000055 0.000000 9 C 0.000000 0.000000 5.291844 -0.005859 0.000000 0.000078 10 O 0.000000 0.000000 -0.005859 8.318385 0.000000 0.216748 11 O 0.000046 0.000055 0.000000 0.000000 8.326049 0.000000 12 C 0.000000 0.000000 0.000078 0.216748 0.000000 4.719000 13 H 0.000000 0.000000 -0.000009 -0.035582 0.000000 0.382948 14 H 0.000000 0.000000 -0.000009 -0.030943 -0.000005 0.391490 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0.000000 -0.000002 27 H -0.005899 -0.000949 -0.000008 0.000000 0.000000 0.000017 28 H 0.004524 0.000486 0.000000 0.000000 0.000000 0.000000 29 C 0.384899 0.363707 0.000000 0.000000 0.000000 0.000000 30 H -0.027876 -0.028264 0.000000 0.000000 0.000000 0.000000 31 H 0.536187 -0.024784 0.000000 0.000000 0.000000 0.000000 32 H -0.024784 0.605067 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.730152 0.385256 0.392111 0.378549 34 H 0.000000 0.000000 0.385256 0.614287 -0.032091 -0.046710 35 H 0.000000 0.000000 0.392111 -0.032091 0.566114 -0.044750 36 C 0.000000 0.000000 0.378549 -0.046710 -0.044750 4.953112 37 H 0.000000 0.000001 -0.031726 -0.005352 0.004590 0.382942 38 H 0.000000 0.000000 -0.026438 0.000492 -0.000581 0.366123 39 H -0.000001 0.000000 -0.028743 0.004370 -0.005553 0.386612 40 H 0.000000 0.000000 -0.000668 0.000019 0.001197 -0.000022 41 H 0.000000 0.000000 0.000093 0.000003 -0.000403 -0.000002 42 H 0.000000 0.000000 0.000052 0.000000 -0.000058 0.000000 37 38 39 40 41 42 1 Mg -0.000748 -0.000346 0.003912 -0.014920 -0.011386 -0.015177 2 Mg 0.000089 -0.000014 0.000288 0.000559 0.000942 -0.002993 3 Cl 0.000018 0.000025 0.005742 -0.000133 0.000023 -0.000123 4 Cl 0.000000 0.000000 -0.000012 0.000018 -0.000052 -0.000077 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000001 0.000001 -0.000007 0.366497 0.367813 0.370206 10 O -0.001658 0.003091 -0.000963 -0.000126 -0.000256 0.000046 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000794 0.000134 -0.000077 0.000002 -0.000023 0.000001 13 H 0.003088 -0.000352 -0.000033 0.000000 -0.000001 0.000000 14 H -0.000223 0.000001 -0.000023 0.000000 -0.000004 0.000000 15 C 0.000053 0.000007 -0.000002 -0.000003 -0.000001 0.000001 16 H -0.000012 0.000001 0.000000 -0.000001 -0.000013 0.000000 17 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000000 18 H -0.000001 0.000000 0.000001 -0.000002 -0.000121 0.000001 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C -0.000002 0.000000 -0.000020 0.000000 0.000000 0.000000 27 H 0.000019 0.000000 0.000109 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.031726 -0.026438 -0.028743 -0.000668 0.000093 0.000052 34 H -0.005352 0.000492 0.004370 0.000019 0.000003 0.000000 35 H 0.004590 -0.000581 -0.005553 0.001197 -0.000403 -0.000058 36 C 0.382942 0.366123 0.386612 -0.000022 -0.000002 0.000000 37 H 0.597404 -0.028190 -0.028571 0.000000 0.000000 0.000000 38 H -0.028190 0.593446 -0.023582 0.000000 0.000000 0.000000 39 H -0.028571 -0.023582 0.531724 -0.000010 0.000001 0.000000 40 H 0.000000 0.000000 -0.000010 0.619874 -0.032621 -0.026799 41 H 0.000000 0.000000 0.000001 -0.032621 0.606716 -0.026796 42 H 0.000000 0.000000 0.000000 -0.026799 -0.026796 0.598839 Mulliken charges: 1 1 Mg 0.892972 2 Mg 0.909991 3 Cl -0.546714 4 Cl -0.552341 5 C -0.739508 6 H 0.091183 7 H 0.089158 8 H 0.104879 9 C -0.729267 10 O -0.592016 11 O -0.597658 12 C 0.042755 13 H 0.105730 14 H 0.143797 15 C -0.325771 16 H 0.115244 17 H 0.114772 18 H 0.148135 19 C 0.046482 20 H 0.152114 21 H 0.108452 22 C -0.331148 23 H 0.151162 24 H 0.116718 25 H 0.112760 26 C 0.046128 27 H 0.142758 28 H 0.110057 29 C -0.334455 30 H 0.113261 31 H 0.150314 32 H 0.107889 33 C 0.040789 34 H 0.111913 35 H 0.144864 36 C -0.330010 37 H 0.107488 38 H 0.116184 39 H 0.154836 40 H 0.087141 41 H 0.096089 42 H 0.102876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.892972 2 Mg 0.909991 3 Cl -0.546714 4 Cl -0.552341 5 C -0.454288 9 C -0.443162 10 O -0.592016 11 O -0.597658 12 C 0.292282 15 C 0.052381 19 C 0.307048 22 C 0.049491 26 C 0.298943 29 C 0.037009 33 C 0.297565 36 C 0.048497 APT charges: 1 1 Mg 1.285143 2 Mg 1.293242 3 Cl -0.781606 4 Cl -0.784674 5 C -0.425214 6 H -0.044446 7 H -0.048881 8 H -0.025069 9 C -0.414923 10 O -0.905310 11 O -0.909012 12 C 0.502742 13 H -0.046027 14 H 0.004958 15 C 0.000234 16 H -0.006306 17 H -0.004121 18 H 0.013328 19 C 0.527248 20 H 0.002207 21 H -0.046543 22 C -0.006072 23 H 0.017835 24 H -0.005310 25 H -0.003632 26 C 0.495909 27 H 0.003459 28 H -0.044093 29 C -0.009444 30 H -0.009300 31 H 0.026618 32 H -0.007776 33 C 0.510420 34 H -0.041785 35 H -0.001163 36 C -0.004185 37 H -0.008947 38 H -0.006787 39 H 0.028710 40 H -0.042835 41 H -0.048180 42 H -0.030412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mg 1.285143 2 Mg 1.293242 3 Cl -0.781606 4 Cl -0.784674 5 C -0.543611 9 C -0.536349 10 O -0.905310 11 O -0.909012 12 C 0.461673 15 C 0.003136 19 C 0.482912 22 C 0.002821 26 C 0.455275 29 C 0.000098 33 C 0.467472 36 C 0.008790 Electronic spatial extent (au): = 6327.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3823 Y= -9.4716 Z= 0.7470 Tot= 9.5087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.4673 YY= -127.3786 ZZ= -128.4858 XY= -0.6122 XZ= 0.6240 YZ= 0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9766 YY= -8.9347 ZZ= -10.0420 XY= -0.6122 XZ= 0.6240 YZ= 0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8395 YYY= -58.5546 ZZZ= 5.2275 XYY= -5.1345 XXY= -96.1722 XXZ= 14.4559 XZZ= 14.6233 YZZ= -17.6544 YYZ= -0.9613 XYZ= -3.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5440.1160 YYYY= -2223.1212 ZZZZ= -1319.4709 XXXY= 13.2729 XXXZ= 14.7280 YYYX= -14.7104 YYYZ= 9.1020 ZZZX= 14.3627 ZZZY= 1.5934 XXYY= -1461.4292 XXZZ= -1115.0816 YYZZ= -574.6953 XXYZ= 19.3237 YYXZ= -22.9602 ZZXY= -8.0036 N-N= 9.452363485193D+02 E-N=-3.224786149976D+03 KE= 5.553643477732D+02 Exact polarizability: 188.974 -2.422 163.811 0.879 0.645 152.082 Approx polarizability: 222.640 -1.506 204.818 4.987 1.436 207.167 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2354 0.0005 0.0007 0.0008 4.7788 8.7652 Low frequencies --- 16.4353 21.9542 25.0312 Diagonal vibrational polarizability: 118.5360674 123.1373857 94.0255257 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.0183 21.4511 24.8307 Red. masses -- 3.7279 3.2413 3.6150 Frc consts -- 0.0006 0.0009 0.0013 IR Inten -- 0.4554 0.0341 0.4533 Atom AN X Y Z X Y Z X Y Z 1 12 0.01 0.02 -0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.02 2 12 -0.01 0.02 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 3 17 0.01 0.08 -0.02 0.01 0.02 0.01 0.01 -0.05 -0.01 4 17 -0.01 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.09 0.00 5 6 -0.06 -0.03 -0.01 -0.01 0.00 0.00 0.06 0.03 -0.01 6 1 -0.06 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 7 1 -0.06 -0.06 0.00 0.00 0.00 0.00 0.07 0.07 0.00 8 1 -0.10 -0.02 -0.01 -0.01 0.00 -0.01 0.09 0.01 -0.04 9 6 0.07 -0.03 -0.06 0.02 -0.01 0.00 -0.07 0.04 -0.07 10 8 -0.07 -0.02 0.01 -0.02 -0.01 -0.03 0.04 0.01 0.01 11 8 0.06 -0.01 0.01 0.01 0.00 0.04 -0.05 0.01 0.01 12 6 -0.03 0.00 -0.02 0.03 0.04 -0.09 0.16 0.06 -0.04 13 1 -0.10 -0.01 -0.04 0.03 0.01 -0.13 0.17 0.04 -0.08 14 1 0.00 0.05 -0.09 0.05 0.05 -0.12 0.19 0.03 -0.11 15 6 0.05 0.00 0.06 0.06 0.11 -0.04 0.23 0.16 0.04 16 1 0.02 -0.05 0.13 0.05 0.09 0.00 0.20 0.18 0.12 17 1 0.07 0.02 0.03 0.10 0.14 -0.08 0.32 0.19 0.00 18 1 0.12 0.02 0.07 0.07 0.13 0.00 0.23 0.18 0.08 19 6 0.05 -0.05 0.09 0.03 -0.03 -0.07 -0.06 0.06 0.07 20 1 -0.01 -0.05 0.11 0.07 -0.07 -0.14 -0.06 0.07 0.08 21 1 0.05 -0.05 0.09 0.08 -0.06 -0.05 -0.12 0.07 0.08 22 6 0.13 -0.09 0.13 -0.09 0.03 -0.14 -0.01 0.09 0.10 23 1 0.12 -0.08 0.13 -0.14 0.05 -0.18 0.04 0.08 0.09 24 1 0.12 -0.12 0.19 -0.07 0.01 -0.23 -0.02 0.12 0.14 25 1 0.19 -0.08 0.11 -0.14 0.06 -0.08 -0.01 0.08 0.09 26 6 0.12 0.01 -0.04 0.00 0.03 0.16 -0.08 -0.02 -0.02 27 1 0.14 0.03 -0.09 -0.05 0.07 0.21 -0.06 -0.05 -0.04 28 1 0.18 -0.02 -0.01 -0.05 0.06 0.15 -0.08 -0.01 -0.02 29 6 0.07 0.03 -0.07 0.10 -0.04 0.24 -0.13 0.00 -0.05 30 1 0.04 0.01 -0.02 0.14 -0.09 0.19 -0.15 0.05 -0.04 31 1 0.01 0.05 -0.11 0.14 -0.07 0.25 -0.12 -0.01 -0.04 32 1 0.11 0.04 -0.11 0.09 -0.01 0.34 -0.16 -0.03 -0.08 33 6 -0.14 -0.08 0.06 -0.05 -0.06 -0.01 -0.02 0.01 0.06 34 1 -0.13 -0.10 0.11 -0.04 -0.04 0.00 0.03 0.07 0.10 35 1 -0.13 -0.10 0.10 -0.07 -0.08 0.05 -0.08 0.01 0.12 36 6 -0.25 -0.09 0.00 -0.09 -0.12 -0.07 -0.06 -0.06 -0.01 37 1 -0.26 -0.07 -0.04 -0.08 -0.10 -0.13 0.00 -0.06 -0.08 38 1 -0.30 -0.14 0.05 -0.12 -0.16 -0.05 -0.11 -0.07 0.03 39 1 -0.25 -0.06 -0.04 -0.10 -0.13 -0.07 -0.10 -0.11 -0.05 40 1 0.14 -0.09 -0.09 0.08 -0.07 -0.04 0.01 0.02 -0.12 41 1 0.01 -0.03 -0.11 -0.03 0.02 -0.05 -0.15 0.11 -0.14 42 1 0.10 -0.01 0.02 0.03 0.00 0.08 -0.12 0.02 0.03 4 5 6 A A A Frequencies -- 34.4742 47.3112 53.1305 Red. masses -- 3.4361 3.5129 1.0749 Frc consts -- 0.0024 0.0046 0.0018 IR Inten -- 0.1334 0.1563 0.0568 Atom AN X Y Z X Y Z X Y Z 1 12 0.01 0.01 -0.06 0.00 -0.04 0.01 0.00 0.01 0.01 2 12 0.01 0.01 0.08 -0.01 0.04 0.01 0.00 -0.01 0.00 3 17 0.07 -0.02 0.02 -0.01 0.11 0.02 -0.01 0.00 0.01 4 17 -0.05 -0.01 0.01 -0.01 -0.08 0.04 0.01 0.00 0.01 5 6 0.02 0.05 0.20 -0.01 0.02 -0.06 0.00 -0.01 -0.01 6 1 0.02 0.13 0.19 0.07 0.04 -0.11 -0.01 -0.02 0.00 7 1 0.02 -0.02 0.20 -0.08 -0.03 -0.13 0.01 0.01 0.00 8 1 0.03 0.05 0.28 -0.04 0.03 0.01 0.00 -0.01 -0.02 9 6 -0.01 0.03 -0.18 0.07 -0.08 -0.11 0.00 0.01 -0.02 10 8 0.02 0.02 -0.01 -0.03 -0.05 0.07 0.00 0.01 0.01 11 8 -0.01 0.02 0.01 -0.02 0.04 0.04 0.01 -0.01 -0.02 12 6 0.01 -0.02 0.03 0.03 -0.01 0.02 -0.02 0.00 0.01 13 1 -0.06 -0.01 0.07 0.16 -0.02 -0.03 -0.01 0.00 0.02 14 1 0.04 0.02 -0.02 0.00 -0.10 0.07 -0.02 0.00 0.03 15 6 0.08 -0.12 0.07 -0.05 0.16 -0.03 -0.03 -0.01 0.00 16 1 0.06 -0.16 0.12 -0.03 0.26 -0.08 -0.03 0.00 -0.02 17 1 0.06 -0.14 0.10 0.00 0.18 -0.06 -0.05 -0.01 0.00 18 1 0.16 -0.13 0.03 -0.19 0.16 0.02 -0.04 -0.01 0.00 19 6 0.00 0.02 -0.09 -0.01 0.02 -0.02 0.00 -0.01 -0.01 20 1 0.04 0.08 -0.03 -0.01 0.10 0.08 0.00 -0.02 -0.03 21 1 0.05 0.07 -0.20 0.03 0.08 -0.15 0.00 -0.02 0.02 22 6 -0.09 -0.12 -0.13 -0.06 -0.17 -0.03 0.01 0.03 -0.01 23 1 -0.12 -0.17 -0.02 -0.10 -0.23 0.11 0.02 0.04 -0.03 24 1 -0.07 -0.11 -0.22 -0.05 -0.17 -0.09 0.01 0.03 0.00 25 1 -0.13 -0.19 -0.19 -0.07 -0.26 -0.13 0.02 0.05 0.01 26 6 -0.02 0.00 -0.02 0.00 0.04 -0.02 0.00 -0.01 -0.01 27 1 -0.03 -0.02 0.00 0.00 0.03 -0.02 0.00 -0.01 -0.01 28 1 -0.03 -0.02 -0.05 0.02 0.00 -0.03 0.00 0.00 -0.01 29 6 0.01 0.04 -0.04 0.00 0.09 -0.06 0.00 -0.02 -0.01 30 1 0.02 0.05 -0.07 0.00 0.08 -0.05 0.00 -0.02 0.00 31 1 0.01 0.07 -0.02 -0.03 0.12 -0.05 0.00 -0.02 -0.01 32 1 0.01 0.04 -0.06 0.02 0.09 -0.10 0.00 -0.02 0.00 33 6 -0.02 0.03 0.03 0.03 -0.02 0.02 0.01 0.00 0.00 34 1 -0.02 -0.01 0.07 0.05 0.06 -0.03 0.00 0.00 -0.01 35 1 0.00 0.04 0.00 -0.03 -0.01 0.05 0.01 0.00 0.00 36 6 -0.07 0.08 0.03 0.14 -0.10 0.02 0.02 0.00 0.01 37 1 -0.08 0.08 0.06 0.19 -0.11 -0.01 0.01 0.00 0.01 38 1 -0.10 0.10 0.06 0.18 -0.09 -0.02 0.02 0.00 0.00 39 1 -0.08 0.12 -0.02 0.12 -0.18 0.08 0.02 0.00 0.01 40 1 0.09 0.03 -0.24 0.15 -0.09 -0.15 0.43 -0.30 -0.26 41 1 -0.10 0.04 -0.26 0.00 -0.13 -0.17 -0.37 0.29 -0.36 42 1 -0.04 0.02 -0.12 0.10 -0.06 -0.09 -0.05 0.03 0.54 7 8 9 A A A Frequencies -- 58.1441 67.7634 72.8956 Red. masses -- 2.7647 3.4060 3.2484 Frc consts -- 0.0055 0.0092 0.0102 IR Inten -- 0.0618 1.4148 1.2196 Atom AN X Y Z X Y Z X Y Z 1 12 -0.02 0.00 -0.01 0.03 0.05 0.00 0.05 0.04 -0.01 2 12 0.01 -0.01 0.02 0.08 -0.04 0.00 0.00 -0.06 0.01 3 17 0.01 0.00 0.02 0.05 -0.03 0.02 0.04 0.03 -0.02 4 17 -0.02 -0.03 0.01 0.07 -0.05 0.00 0.02 0.07 0.00 5 6 0.01 0.01 0.13 0.15 0.02 -0.07 -0.07 -0.12 0.03 6 1 -0.13 -0.02 0.21 0.24 0.07 -0.13 0.08 -0.02 -0.06 7 1 0.12 0.08 0.24 0.08 0.02 -0.15 -0.19 -0.31 -0.08 8 1 0.04 -0.01 0.02 0.19 0.00 0.01 -0.15 -0.08 0.25 9 6 -0.01 0.00 -0.13 -0.06 0.12 -0.01 0.21 -0.09 0.00 10 8 -0.06 -0.02 0.07 -0.01 0.04 0.00 0.00 0.02 0.01 11 8 0.05 -0.04 -0.09 0.02 -0.01 0.05 -0.03 -0.05 -0.01 12 6 -0.03 0.00 0.04 -0.07 0.03 0.00 0.02 0.03 0.00 13 1 0.08 0.01 0.02 0.03 0.04 0.00 0.04 0.03 -0.02 14 1 -0.05 -0.07 0.09 -0.11 -0.03 0.10 0.01 0.01 0.01 15 6 -0.10 0.12 -0.01 -0.19 0.08 -0.10 0.00 0.07 -0.01 16 1 -0.08 0.20 -0.05 -0.15 0.17 -0.18 0.00 0.10 -0.02 17 1 -0.06 0.12 -0.02 -0.19 0.07 -0.08 0.02 0.08 -0.02 18 1 -0.21 0.11 0.01 -0.30 0.06 -0.10 -0.03 0.07 0.00 19 6 0.04 -0.03 -0.05 0.02 0.04 0.01 -0.04 0.01 -0.01 20 1 0.04 -0.13 -0.17 0.05 0.12 0.09 0.00 0.04 0.00 21 1 0.02 -0.11 0.09 0.01 0.10 -0.10 -0.07 0.03 -0.03 22 6 0.08 0.18 -0.05 -0.01 -0.09 0.00 -0.04 0.02 -0.02 23 1 0.10 0.25 -0.21 0.00 -0.15 0.12 0.00 0.00 0.01 24 1 0.07 0.16 -0.01 -0.01 -0.03 -0.04 -0.05 0.07 -0.03 25 1 0.09 0.28 0.06 -0.06 -0.18 -0.08 -0.09 -0.01 -0.03 26 6 0.04 -0.03 -0.05 -0.02 -0.03 0.02 -0.09 -0.08 0.00 27 1 0.05 -0.02 -0.07 0.00 -0.07 0.02 -0.05 -0.12 -0.04 28 1 0.04 0.00 -0.03 -0.03 -0.02 0.02 -0.10 -0.03 0.03 29 6 0.03 -0.07 -0.03 -0.05 -0.03 0.00 -0.18 -0.13 0.00 30 1 0.02 -0.08 -0.01 -0.07 0.01 0.01 -0.21 -0.08 0.03 31 1 0.02 -0.09 -0.05 -0.04 -0.04 0.01 -0.15 -0.18 -0.03 32 1 0.03 -0.07 -0.01 -0.08 -0.05 -0.01 -0.22 -0.16 0.00 33 6 -0.04 0.01 0.05 -0.06 -0.03 0.02 0.00 0.02 0.01 34 1 -0.02 0.05 0.03 -0.09 -0.11 0.05 -0.02 -0.03 0.02 35 1 -0.07 0.01 0.06 0.02 -0.05 0.02 0.04 0.02 -0.02 36 6 0.01 -0.04 0.04 -0.17 0.04 0.02 -0.03 0.08 0.04 37 1 0.05 -0.04 0.03 -0.25 0.06 0.02 -0.07 0.08 0.06 38 1 0.03 -0.02 0.03 -0.20 -0.01 0.04 -0.03 0.08 0.04 39 1 0.00 -0.08 0.06 -0.14 0.12 -0.02 -0.01 0.12 0.02 40 1 -0.10 0.15 -0.09 -0.09 0.18 0.00 0.22 -0.16 0.00 41 1 0.07 -0.14 -0.06 -0.05 0.15 0.01 0.22 -0.19 0.00 42 1 0.00 -0.01 -0.35 -0.13 0.09 -0.04 0.34 -0.02 -0.01 10 11 12 A A A Frequencies -- 76.5978 78.7299 84.6007 Red. masses -- 6.1592 2.1464 1.3827 Frc consts -- 0.0213 0.0078 0.0058 IR Inten -- 1.5035 1.6689 1.4694 Atom AN X Y Z X Y Z X Y Z 1 12 0.01 -0.01 0.05 0.01 0.04 0.01 -0.02 -0.04 -0.01 2 12 -0.01 0.00 0.09 0.01 -0.01 0.02 0.00 0.02 0.00 3 17 -0.01 0.19 0.09 0.02 0.03 0.02 -0.01 -0.04 0.00 4 17 -0.02 -0.17 0.13 0.01 0.02 0.02 -0.02 -0.01 -0.01 5 6 -0.04 -0.05 -0.03 -0.04 -0.07 -0.05 -0.02 0.00 0.00 6 1 -0.03 -0.14 -0.03 0.24 0.06 -0.22 0.35 0.28 -0.24 7 1 -0.06 -0.01 -0.04 -0.26 -0.30 -0.27 -0.33 -0.35 -0.29 8 1 -0.07 -0.04 -0.10 -0.14 -0.03 0.27 -0.12 0.04 0.52 9 6 -0.02 0.02 0.10 -0.07 0.11 -0.07 -0.02 -0.04 0.00 10 8 0.07 0.01 -0.12 0.01 0.03 0.01 -0.01 -0.03 0.00 11 8 0.03 -0.03 -0.03 0.01 -0.01 0.00 0.02 0.02 0.00 12 6 0.02 0.00 -0.12 -0.05 0.02 0.02 0.03 -0.02 -0.01 13 1 -0.04 0.00 -0.11 -0.15 0.02 0.03 0.08 -0.02 -0.02 14 1 0.03 0.06 -0.14 -0.03 0.11 -0.01 0.02 -0.07 0.00 15 6 0.06 -0.07 -0.10 0.00 -0.09 0.05 0.00 0.04 -0.02 16 1 0.05 -0.13 -0.07 0.00 -0.19 0.07 0.00 0.09 -0.04 17 1 0.02 -0.07 -0.09 -0.06 -0.09 0.06 0.03 0.04 -0.03 18 1 0.13 -0.06 -0.10 0.11 -0.07 0.04 -0.05 0.03 -0.02 19 6 0.03 -0.03 -0.05 0.01 0.02 -0.01 0.02 0.02 0.00 20 1 0.04 -0.10 -0.15 0.03 0.02 -0.01 0.01 0.00 -0.01 21 1 0.03 -0.08 0.04 0.00 0.02 -0.01 0.01 0.00 0.03 22 6 0.01 0.12 -0.08 0.01 0.04 -0.01 0.03 0.05 0.01 23 1 0.00 0.18 -0.19 0.02 0.03 -0.02 0.03 0.06 -0.02 24 1 0.01 0.09 -0.07 0.00 0.06 -0.02 0.03 0.05 0.02 25 1 0.02 0.20 0.02 -0.02 0.03 -0.01 0.03 0.07 0.02 26 6 0.03 -0.03 -0.07 -0.01 -0.02 -0.01 0.02 0.02 0.00 27 1 0.06 -0.05 -0.11 0.00 -0.04 -0.02 0.01 0.03 0.03 28 1 0.06 -0.04 -0.05 -0.02 -0.01 0.00 0.01 0.01 -0.02 29 6 -0.02 -0.03 -0.10 -0.04 -0.03 -0.01 0.06 0.04 0.00 30 1 -0.05 -0.02 -0.06 -0.06 -0.01 0.00 0.08 0.03 -0.02 31 1 -0.05 -0.02 -0.12 -0.04 -0.05 -0.02 0.07 0.05 0.02 32 1 -0.01 -0.03 -0.13 -0.06 -0.05 -0.02 0.07 0.04 0.01 33 6 0.03 -0.05 -0.10 0.01 -0.02 0.01 0.00 0.00 0.00 34 1 -0.03 -0.21 -0.06 0.04 0.08 -0.03 -0.02 -0.05 0.01 35 1 0.18 -0.07 -0.16 -0.06 -0.03 0.10 0.03 0.00 -0.05 36 6 -0.11 0.11 -0.07 0.06 -0.16 -0.07 -0.02 0.06 0.04 37 1 -0.26 0.13 -0.02 0.13 -0.15 -0.16 -0.05 0.06 0.08 38 1 -0.14 0.04 -0.05 0.07 -0.20 -0.08 -0.02 0.08 0.04 39 1 -0.04 0.27 -0.11 0.03 -0.26 -0.02 -0.01 0.11 0.01 40 1 -0.06 0.00 0.13 -0.09 0.23 -0.07 -0.01 -0.04 -0.01 41 1 0.01 0.06 0.13 -0.05 0.09 -0.06 -0.04 -0.02 -0.01 42 1 -0.04 0.01 0.12 -0.13 0.07 -0.17 -0.03 -0.04 0.02 13 14 15 A A A Frequencies -- 88.8844 102.9256 104.3907 Red. masses -- 2.7355 3.1844 2.9579 Frc consts -- 0.0127 0.0199 0.0190 IR Inten -- 1.1259 1.6811 4.4730 Atom AN X Y Z X Y Z X Y Z 1 12 -0.02 -0.01 -0.01 -0.03 -0.03 0.08 -0.06 0.05 -0.04 2 12 0.01 0.04 -0.05 -0.01 0.05 0.02 0.01 -0.04 0.06 3 17 -0.03 0.06 -0.03 -0.05 -0.06 0.08 0.01 0.00 0.04 4 17 0.00 -0.04 -0.03 -0.02 0.08 0.06 -0.06 -0.02 -0.01 5 6 0.03 0.10 0.14 0.05 0.07 -0.14 0.18 0.09 -0.08 6 1 0.08 0.32 0.09 0.08 -0.02 -0.15 0.34 0.19 -0.18 7 1 0.00 -0.05 0.10 0.02 0.21 -0.18 0.04 0.16 -0.22 8 1 0.05 0.10 0.38 0.10 0.05 -0.26 0.30 0.04 0.03 9 6 -0.05 0.01 0.10 -0.01 -0.04 -0.16 0.09 -0.08 0.06 10 8 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.10 0.04 -0.03 11 8 0.04 0.02 -0.09 0.04 0.01 -0.05 0.02 -0.05 0.04 12 6 0.00 -0.01 0.00 -0.01 0.02 -0.06 -0.05 0.02 0.00 13 1 0.00 -0.01 0.01 -0.08 -0.01 -0.09 -0.09 0.03 0.02 14 1 0.01 -0.01 -0.01 0.01 0.10 -0.10 -0.02 0.03 -0.06 15 6 0.02 -0.01 0.01 0.05 0.01 0.00 0.02 -0.02 0.06 16 1 0.01 -0.01 0.03 0.04 -0.09 0.04 0.00 -0.03 0.12 17 1 0.03 -0.01 0.02 0.02 0.06 -0.05 0.05 -0.03 0.08 18 1 0.02 -0.01 0.01 0.15 0.06 0.05 0.08 -0.03 0.03 19 6 0.03 0.02 -0.03 0.04 -0.01 -0.02 0.02 -0.04 0.01 20 1 0.00 0.07 0.05 0.01 0.00 0.00 0.04 -0.06 -0.03 21 1 0.01 0.06 -0.10 0.04 0.00 -0.04 0.03 -0.06 0.04 22 6 0.08 -0.10 0.01 0.06 -0.06 -0.01 0.00 0.02 -0.01 23 1 0.11 -0.14 0.09 0.04 -0.07 0.02 -0.01 0.04 -0.05 24 1 0.07 -0.07 0.04 0.06 -0.07 0.01 0.00 0.00 -0.02 25 1 0.09 -0.16 -0.07 0.08 -0.07 -0.03 0.00 0.05 0.03 26 6 0.03 0.04 0.00 0.05 0.03 -0.01 0.02 -0.06 -0.01 27 1 0.10 0.09 -0.13 0.10 0.06 -0.12 0.02 -0.08 0.00 28 1 0.09 0.15 0.15 0.11 0.10 0.11 0.02 -0.08 -0.03 29 6 -0.11 -0.15 0.09 -0.08 -0.10 0.04 0.02 -0.02 -0.04 30 1 -0.17 -0.21 0.22 -0.14 -0.15 0.16 0.02 0.00 -0.04 31 1 -0.16 -0.27 -0.06 -0.14 -0.18 -0.08 0.01 0.01 -0.02 32 1 -0.12 -0.12 0.17 -0.07 -0.08 0.08 0.02 -0.03 -0.07 33 6 -0.01 0.02 -0.01 0.04 -0.05 -0.04 -0.08 0.13 -0.03 34 1 0.01 0.06 -0.01 -0.03 -0.16 -0.06 -0.01 0.28 -0.04 35 1 -0.05 0.02 0.01 0.15 -0.05 -0.11 -0.24 0.15 0.01 36 6 0.03 -0.02 -0.02 0.00 0.07 0.02 0.04 0.00 -0.06 37 1 0.07 -0.03 -0.03 -0.11 0.08 0.08 0.20 -0.04 -0.09 38 1 0.03 0.00 -0.02 0.03 0.03 0.00 0.05 0.08 -0.06 39 1 0.01 -0.06 -0.01 0.07 0.18 0.04 -0.04 -0.16 -0.05 40 1 -0.06 -0.06 0.11 0.05 0.10 -0.20 0.08 -0.22 0.07 41 1 -0.04 0.10 0.10 -0.05 -0.19 -0.20 0.11 -0.12 0.07 42 1 -0.07 0.00 0.18 0.01 -0.04 -0.30 0.22 0.00 0.12 16 17 18 A A A Frequencies -- 113.4213 127.7463 135.1624 Red. masses -- 3.1634 3.3464 2.8487 Frc consts -- 0.0240 0.0322 0.0307 IR Inten -- 3.8237 5.5301 14.6791 Atom AN X Y Z X Y Z X Y Z 1 12 -0.01 -0.06 -0.08 -0.04 -0.05 0.03 0.05 -0.02 -0.04 2 12 0.03 0.06 0.08 0.07 -0.06 -0.02 -0.05 -0.02 0.02 3 17 0.08 -0.01 0.02 -0.03 0.09 0.03 0.03 0.06 -0.05 4 17 -0.06 0.04 -0.03 0.04 0.05 -0.07 -0.04 0.07 -0.02 5 6 -0.08 -0.09 -0.09 0.07 -0.05 0.05 0.09 0.11 -0.02 6 1 -0.12 -0.34 -0.04 0.01 0.00 0.09 0.20 0.25 -0.09 7 1 -0.05 0.01 -0.06 0.12 -0.04 0.10 0.00 0.15 -0.11 8 1 -0.18 -0.05 -0.33 0.10 -0.06 0.05 0.23 0.05 0.11 9 6 -0.09 0.00 0.09 -0.11 0.00 -0.01 -0.05 0.05 0.03 10 8 -0.05 -0.06 0.01 -0.13 -0.10 0.01 0.05 -0.04 0.05 11 8 0.08 0.04 0.07 0.04 -0.04 0.06 -0.05 -0.06 0.05 12 6 0.04 -0.07 0.02 -0.05 -0.02 -0.07 0.03 -0.01 0.01 13 1 0.14 -0.05 0.03 -0.13 -0.07 -0.13 0.04 -0.03 -0.02 14 1 0.03 -0.18 0.04 0.00 0.05 -0.17 0.01 0.00 0.04 15 6 0.00 0.02 0.00 0.07 0.03 0.05 0.00 0.02 -0.01 16 1 0.00 0.16 -0.01 0.03 -0.08 0.13 0.01 0.00 -0.03 17 1 0.09 0.00 0.02 0.08 0.11 -0.05 -0.03 0.05 -0.04 18 1 -0.11 -0.01 -0.02 0.17 0.10 0.14 -0.01 0.04 0.04 19 6 0.09 0.05 -0.02 0.03 0.07 0.01 -0.04 -0.16 0.03 20 1 0.13 0.07 -0.02 0.11 0.15 0.08 -0.07 -0.28 -0.11 21 1 0.11 0.07 -0.06 -0.02 0.13 -0.08 0.03 -0.25 0.17 22 6 0.01 0.02 -0.07 0.00 0.02 0.00 -0.08 0.00 -0.01 23 1 -0.02 0.00 -0.03 0.09 -0.05 0.10 -0.20 0.12 -0.19 24 1 0.02 0.03 -0.14 0.00 0.16 -0.05 -0.07 -0.16 -0.01 25 1 -0.03 0.00 -0.07 -0.11 -0.08 -0.07 0.01 0.17 0.14 26 6 0.07 0.02 0.00 -0.06 -0.10 0.02 0.03 -0.03 -0.01 27 1 0.15 -0.01 -0.12 -0.10 -0.20 0.15 0.06 0.00 -0.08 28 1 0.13 0.06 0.10 -0.16 -0.14 -0.10 0.10 -0.06 0.05 29 6 -0.12 -0.03 -0.02 0.03 0.00 -0.02 -0.04 -0.02 -0.04 30 1 -0.20 -0.02 0.10 0.07 0.13 -0.16 -0.07 -0.08 0.05 31 1 -0.19 -0.06 -0.12 0.15 0.02 0.11 -0.14 0.02 -0.10 32 1 -0.10 -0.03 -0.07 -0.08 -0.08 -0.06 0.05 0.02 -0.09 33 6 -0.04 0.03 0.02 -0.02 -0.05 -0.07 0.07 -0.10 0.03 34 1 0.00 0.10 0.03 -0.08 -0.13 -0.13 0.01 -0.20 0.02 35 1 -0.13 0.06 0.00 0.07 -0.04 -0.17 0.17 -0.12 0.00 36 6 0.02 0.01 0.03 0.06 0.06 0.05 0.02 -0.02 0.07 37 1 0.12 -0.03 0.06 -0.04 0.06 0.14 -0.11 0.01 0.09 38 1 0.01 0.10 0.05 0.15 0.07 -0.03 0.04 -0.09 0.04 39 1 -0.03 -0.06 0.00 0.13 0.14 0.13 0.09 0.09 0.10 40 1 -0.13 -0.07 0.12 -0.09 0.06 -0.03 -0.09 0.07 0.05 41 1 -0.06 0.17 0.12 -0.13 0.07 -0.04 -0.02 0.17 0.05 42 1 -0.17 -0.03 0.20 -0.20 -0.04 0.00 -0.15 0.00 0.06 19 20 21 A A A Frequencies -- 144.1551 151.6443 158.4137 Red. masses -- 2.5201 3.3660 3.4153 Frc consts -- 0.0309 0.0456 0.0505 IR Inten -- 8.5021 1.2972 0.7807 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 -0.04 -0.02 -0.04 -0.02 0.07 0.04 0.01 0.02 2 12 -0.01 -0.02 0.03 0.01 0.00 -0.07 0.02 -0.01 0.00 3 17 -0.01 0.06 0.04 -0.11 0.01 0.01 0.05 -0.01 0.03 4 17 -0.01 0.08 0.02 0.08 0.03 -0.02 0.12 0.01 0.04 5 6 0.04 0.02 -0.03 0.01 0.02 0.06 0.00 -0.03 0.01 6 1 0.06 0.01 -0.04 -0.04 0.13 0.08 0.02 -0.04 0.00 7 1 0.02 0.10 -0.05 0.05 -0.06 0.11 -0.01 -0.09 0.00 8 1 0.10 -0.01 -0.06 0.03 0.01 0.16 -0.05 -0.01 0.05 9 6 -0.04 -0.01 -0.02 -0.01 -0.04 -0.06 -0.02 0.06 -0.02 10 8 0.07 -0.02 -0.04 0.05 0.02 -0.05 -0.16 -0.09 -0.05 11 8 -0.03 -0.04 -0.10 0.06 0.00 0.19 -0.10 0.03 -0.08 12 6 0.11 -0.10 0.04 0.07 -0.05 0.02 -0.01 -0.09 -0.05 13 1 0.29 -0.04 0.11 0.18 0.00 0.08 0.04 -0.08 -0.04 14 1 0.07 -0.28 0.13 0.05 -0.16 0.07 0.01 -0.16 -0.11 15 6 -0.01 -0.05 -0.07 0.00 -0.05 -0.06 0.04 0.00 0.02 16 1 0.01 0.23 -0.14 0.01 0.14 -0.10 0.01 0.12 0.08 17 1 0.11 -0.17 0.06 0.07 -0.15 0.05 0.18 -0.02 0.03 18 1 -0.24 -0.16 -0.20 -0.15 -0.14 -0.17 -0.03 -0.03 -0.02 19 6 -0.04 0.03 -0.01 0.08 -0.04 0.04 -0.10 -0.10 0.00 20 1 -0.05 0.08 0.06 0.12 -0.10 -0.05 -0.20 -0.20 -0.08 21 1 -0.11 0.06 -0.06 0.15 -0.08 0.08 -0.05 -0.18 0.12 22 6 0.04 -0.02 0.04 -0.07 0.03 -0.05 -0.06 -0.02 0.03 23 1 0.13 -0.07 0.10 -0.17 0.09 -0.12 -0.18 0.07 -0.12 24 1 0.03 0.06 0.10 -0.04 -0.04 -0.16 -0.05 -0.22 0.09 25 1 0.03 -0.09 -0.03 -0.09 0.11 0.04 0.10 0.12 0.13 26 6 -0.08 -0.05 -0.01 0.08 -0.03 0.04 0.00 0.10 -0.02 27 1 -0.14 -0.07 0.10 0.16 -0.05 -0.07 0.02 0.20 -0.11 28 1 -0.17 -0.05 -0.10 0.17 -0.05 0.10 0.09 0.11 0.07 29 6 0.06 -0.04 0.03 -0.10 0.03 -0.05 -0.02 0.03 0.02 30 1 0.13 0.01 -0.11 -0.17 0.04 0.06 -0.03 -0.12 0.13 31 1 0.19 -0.06 0.12 -0.20 0.06 -0.12 -0.15 0.05 -0.09 32 1 -0.02 -0.07 0.09 -0.04 0.02 -0.18 0.12 0.13 0.05 33 6 -0.01 0.04 0.03 -0.02 0.07 0.01 -0.11 0.06 -0.07 34 1 0.06 0.14 0.11 0.05 0.15 0.07 -0.06 0.15 -0.07 35 1 -0.14 0.06 0.07 -0.13 0.08 0.05 -0.21 0.10 -0.12 36 6 -0.04 -0.02 -0.03 -0.04 -0.01 -0.06 0.02 0.05 -0.01 37 1 0.12 -0.06 -0.04 0.11 -0.04 -0.08 0.19 -0.02 0.07 38 1 -0.13 0.08 0.06 -0.13 0.07 0.02 0.03 0.23 0.00 39 1 -0.14 -0.13 -0.14 -0.14 -0.11 -0.15 -0.06 -0.07 -0.05 40 1 -0.03 0.03 -0.02 0.05 0.03 -0.10 0.01 0.13 -0.04 41 1 -0.04 0.02 -0.02 -0.06 -0.15 -0.10 -0.05 0.11 -0.05 42 1 -0.09 -0.03 -0.03 0.02 -0.03 -0.12 -0.11 0.01 -0.02 22 23 24 A A A Frequencies -- 188.8287 218.2491 219.0318 Red. masses -- 5.3771 4.3741 1.3538 Frc consts -- 0.1130 0.1228 0.0383 IR Inten -- 2.0851 1.8578 1.3203 Atom AN X Y Z X Y Z X Y Z 1 12 -0.11 -0.05 0.00 0.00 0.04 -0.18 -0.01 0.05 0.03 2 12 0.11 -0.05 0.00 -0.01 0.05 0.20 0.00 -0.04 -0.04 3 17 0.04 0.05 0.17 -0.14 -0.02 0.02 0.01 0.00 0.00 4 17 -0.01 0.01 -0.18 0.14 -0.02 -0.05 -0.05 0.00 0.00 5 6 0.07 -0.13 0.02 -0.02 0.02 0.01 0.02 -0.02 0.00 6 1 0.08 -0.18 0.01 0.05 -0.09 -0.01 0.00 0.00 0.01 7 1 0.06 -0.20 0.01 -0.07 0.06 -0.04 0.03 -0.03 0.01 8 1 -0.03 -0.08 0.01 -0.05 0.03 -0.05 0.03 -0.03 0.01 9 6 -0.05 -0.12 0.01 0.02 0.02 -0.02 0.02 0.03 0.01 10 8 0.11 0.09 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.00 11 8 -0.08 0.05 -0.08 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.08 0.04 0.00 0.00 0.02 0.02 -0.03 0.02 13 1 -0.04 0.07 0.04 0.02 0.01 0.04 0.06 0.00 0.05 14 1 -0.01 0.14 0.07 0.00 -0.03 0.02 0.02 -0.09 0.01 15 6 -0.03 0.00 -0.01 0.01 0.01 0.04 0.02 -0.01 0.03 16 1 0.00 -0.13 -0.07 -0.02 0.26 0.09 -0.02 0.40 0.10 17 1 -0.17 0.02 -0.04 0.20 -0.12 0.18 0.32 -0.21 0.25 18 1 0.05 0.03 0.03 -0.12 -0.12 -0.14 -0.20 -0.20 -0.23 19 6 -0.09 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 20 1 -0.16 -0.10 -0.05 -0.02 -0.03 -0.02 0.01 0.04 0.02 21 1 -0.04 -0.09 0.06 0.02 -0.03 0.01 -0.02 0.04 -0.02 22 6 -0.04 -0.02 0.02 0.02 -0.02 0.01 -0.01 0.02 0.00 23 1 -0.15 0.06 -0.09 -0.10 0.04 -0.06 0.10 -0.04 0.07 24 1 -0.03 -0.20 0.08 0.02 -0.17 0.04 -0.02 0.16 -0.03 25 1 0.12 0.09 0.08 0.14 0.07 0.05 -0.12 -0.07 -0.06 26 6 0.01 0.12 -0.02 -0.02 0.00 0.00 0.03 0.02 0.00 27 1 0.02 0.22 -0.10 -0.03 -0.02 0.02 0.04 0.05 -0.04 28 1 0.09 0.14 0.07 -0.05 0.00 -0.02 0.06 0.02 0.03 29 6 -0.02 0.05 0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 30 1 -0.03 -0.16 0.17 -0.01 0.09 -0.06 0.00 -0.15 0.11 31 1 -0.19 0.08 -0.12 0.08 -0.05 0.06 -0.14 0.07 -0.09 32 1 0.17 0.18 0.05 -0.11 -0.06 0.02 0.17 0.10 -0.01 33 6 0.06 0.00 0.05 0.02 -0.05 -0.02 0.01 -0.04 -0.03 34 1 0.05 -0.04 0.05 -0.03 -0.12 -0.07 -0.03 -0.09 -0.06 35 1 0.10 -0.03 0.09 0.12 -0.07 -0.03 0.08 -0.05 -0.04 36 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 37 1 -0.13 0.03 -0.10 -0.34 0.10 -0.11 -0.25 0.07 -0.08 38 1 -0.04 -0.17 -0.02 0.16 -0.35 -0.16 0.12 -0.24 -0.13 39 1 0.03 0.05 0.02 0.22 0.18 0.24 0.16 0.13 0.17 40 1 -0.06 -0.19 0.02 -0.03 -0.08 0.02 0.03 0.03 0.00 41 1 -0.04 -0.20 0.02 0.07 0.04 0.02 0.02 0.01 0.00 42 1 0.06 -0.06 0.00 0.07 0.05 0.02 0.04 0.04 0.00 25 26 27 A A A Frequencies -- 223.3527 245.7138 253.3566 Red. masses -- 1.3613 3.3081 3.4994 Frc consts -- 0.0400 0.1177 0.1323 IR Inten -- 0.8564 36.1873 6.3968 Atom AN X Y Z X Y Z X Y Z 1 12 -0.02 0.01 0.04 -0.07 -0.09 0.03 0.04 0.09 0.02 2 12 0.01 0.04 -0.05 -0.07 0.07 0.01 -0.06 0.09 -0.03 3 17 0.05 0.00 0.02 0.12 0.01 -0.02 0.01 -0.02 0.13 4 17 -0.02 -0.01 -0.01 0.11 0.00 0.00 0.00 -0.05 -0.13 5 6 -0.03 0.03 -0.01 -0.09 0.10 -0.02 -0.10 0.11 -0.02 6 1 -0.04 0.02 0.00 -0.07 0.09 -0.03 -0.10 0.10 -0.02 7 1 -0.01 -0.01 0.00 -0.10 0.12 -0.03 -0.09 0.09 -0.02 8 1 -0.06 0.04 0.00 -0.07 0.09 -0.03 -0.11 0.11 -0.02 9 6 0.00 0.00 0.00 -0.09 -0.12 0.00 0.08 0.10 0.01 10 8 -0.01 0.01 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 11 8 0.01 0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.04 0.02 12 6 0.00 0.00 0.01 -0.03 0.05 0.02 0.01 -0.02 -0.02 13 1 0.01 0.01 0.02 -0.05 0.05 0.03 0.01 -0.03 -0.04 14 1 0.00 -0.02 0.00 -0.03 0.06 0.01 0.01 -0.02 -0.03 15 6 0.01 0.00 0.02 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.01 0.17 0.05 -0.03 0.06 0.05 0.01 0.05 -0.01 17 1 0.13 -0.09 0.11 0.02 -0.03 0.08 0.06 -0.03 0.01 18 1 -0.08 -0.08 -0.10 -0.02 -0.02 -0.02 -0.02 -0.03 -0.05 19 6 0.02 -0.03 0.00 -0.02 -0.04 0.02 -0.01 -0.06 0.02 20 1 -0.02 -0.07 -0.03 -0.01 -0.06 0.00 -0.02 -0.09 -0.02 21 1 0.05 -0.06 0.04 -0.04 -0.05 0.04 -0.02 -0.08 0.07 22 6 0.02 -0.03 0.00 -0.04 0.01 0.01 -0.04 0.01 0.01 23 1 -0.23 0.09 -0.15 0.23 -0.10 0.13 0.23 -0.10 0.12 24 1 0.03 -0.35 0.04 -0.05 0.38 -0.05 -0.05 0.37 -0.06 25 1 0.26 0.15 0.11 -0.32 -0.15 -0.07 -0.32 -0.15 -0.06 26 6 -0.04 -0.02 0.01 -0.01 -0.06 -0.01 0.00 -0.05 -0.01 27 1 -0.05 -0.08 0.06 -0.01 -0.06 0.00 0.00 -0.05 0.00 28 1 -0.10 -0.01 -0.05 -0.01 -0.08 -0.03 0.00 -0.07 -0.02 29 6 -0.03 0.00 0.00 0.03 -0.05 -0.02 0.02 -0.04 -0.02 30 1 -0.02 0.34 -0.22 0.05 -0.14 0.01 0.03 -0.03 -0.04 31 1 0.29 -0.13 0.18 -0.03 -0.01 -0.04 0.04 -0.04 0.00 32 1 -0.38 -0.21 0.02 0.12 0.01 -0.01 0.01 -0.05 -0.01 33 6 0.00 0.00 -0.01 -0.01 0.07 0.00 0.01 -0.07 -0.01 34 1 -0.01 -0.02 -0.03 0.00 0.09 -0.01 -0.01 -0.12 -0.01 35 1 0.02 -0.01 -0.01 -0.04 0.07 0.02 0.06 -0.08 -0.03 36 6 0.00 0.00 -0.01 -0.02 0.01 -0.06 0.02 -0.01 0.05 37 1 -0.11 0.04 -0.05 -0.27 0.12 -0.21 0.29 -0.13 0.21 38 1 0.05 -0.10 -0.06 0.07 -0.29 -0.16 -0.08 0.31 0.17 39 1 0.06 0.06 0.07 0.12 0.13 0.15 -0.13 -0.13 -0.17 40 1 0.01 0.00 0.00 -0.07 -0.10 -0.02 0.08 0.09 0.01 41 1 -0.01 -0.03 0.00 -0.11 -0.15 -0.02 0.08 0.09 0.01 42 1 0.01 0.01 0.00 -0.07 -0.11 -0.02 0.10 0.11 0.01 28 29 30 A A A Frequencies -- 265.5069 270.8189 283.5124 Red. masses -- 1.4849 1.3603 5.2475 Frc consts -- 0.0617 0.0588 0.2485 IR Inten -- 11.5292 2.4385 49.7698 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 -0.03 0.05 -0.01 -0.02 -0.02 -0.07 0.09 0.23 2 12 0.00 0.01 0.06 0.01 -0.03 0.01 -0.04 -0.03 0.21 3 17 0.01 0.01 -0.05 -0.01 0.00 -0.02 0.02 0.01 -0.13 4 17 0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.03 -0.12 5 6 0.00 0.00 0.00 0.03 -0.03 0.01 0.02 -0.03 0.01 6 1 0.03 -0.04 -0.01 0.04 -0.03 0.00 0.16 -0.17 -0.06 7 1 -0.03 0.03 -0.03 0.03 -0.03 0.00 -0.09 0.11 -0.11 8 1 0.00 0.00 -0.03 0.03 -0.03 0.01 0.05 -0.04 -0.10 9 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.03 0.05 0.01 10 8 0.01 0.03 0.01 0.01 0.02 0.01 -0.02 -0.05 -0.02 11 8 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.03 12 6 -0.06 0.06 -0.03 -0.03 0.04 -0.01 0.09 -0.09 0.01 13 1 -0.16 0.04 -0.05 -0.09 0.02 -0.03 0.22 -0.06 0.04 14 1 -0.05 0.17 -0.05 -0.03 0.10 -0.02 0.08 -0.22 0.04 15 6 0.00 0.01 0.02 0.00 0.01 0.01 0.02 -0.04 -0.06 16 1 -0.06 0.30 0.13 -0.03 0.15 0.07 0.08 -0.25 -0.18 17 1 0.23 -0.17 0.22 0.11 -0.08 0.11 -0.18 0.10 -0.20 18 1 -0.11 -0.15 -0.22 -0.05 -0.07 -0.11 0.07 0.08 0.13 19 6 0.00 0.03 -0.01 -0.01 -0.06 0.00 -0.01 -0.01 -0.02 20 1 0.02 0.06 0.02 -0.05 -0.12 -0.05 -0.03 -0.02 -0.03 21 1 -0.01 0.06 -0.04 0.02 -0.11 0.07 0.00 -0.02 0.00 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 23 1 -0.12 0.05 -0.05 0.23 -0.09 0.09 0.12 -0.04 0.03 24 1 0.02 -0.18 0.03 -0.03 0.33 -0.04 0.01 0.11 0.02 25 1 0.15 0.08 0.04 -0.26 -0.14 -0.07 -0.04 -0.06 -0.04 26 6 -0.03 -0.03 0.00 0.06 0.07 0.00 0.04 0.06 0.00 27 1 -0.05 -0.05 0.04 0.09 0.13 -0.08 0.06 0.10 -0.06 28 1 -0.07 -0.03 -0.03 0.14 0.09 0.08 0.08 0.08 0.06 29 6 0.01 -0.01 0.00 -0.02 0.03 0.01 -0.01 0.02 0.02 30 1 0.03 -0.18 0.07 -0.06 0.36 -0.13 -0.03 0.18 -0.04 31 1 -0.12 0.06 -0.05 0.25 -0.13 0.11 0.13 -0.08 0.06 32 1 0.18 0.09 0.00 -0.36 -0.17 0.02 -0.19 -0.08 0.04 33 6 0.03 -0.04 -0.01 0.02 -0.03 0.00 -0.04 0.01 0.00 34 1 0.00 -0.09 -0.03 0.00 -0.06 -0.02 0.00 0.06 0.03 35 1 0.09 -0.05 -0.02 0.06 -0.03 0.00 -0.09 0.03 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.28 -0.11 0.14 0.13 -0.05 0.07 -0.11 0.04 -0.03 38 1 -0.14 0.31 0.15 -0.07 0.14 0.08 0.06 -0.11 -0.06 39 1 -0.17 -0.12 -0.24 -0.08 -0.06 -0.12 0.06 0.04 0.13 40 1 0.01 0.01 -0.02 -0.03 -0.04 0.00 0.17 0.19 -0.08 41 1 -0.04 -0.06 -0.02 -0.01 -0.02 0.01 -0.09 -0.15 -0.10 42 1 -0.02 -0.03 -0.03 -0.02 -0.02 0.00 0.08 0.07 -0.10 31 32 33 A A A Frequencies -- 287.0580 303.6727 326.1169 Red. masses -- 5.2823 5.3122 2.3530 Frc consts -- 0.2565 0.2886 0.1474 IR Inten -- 85.1282 21.2047 0.1519 Atom AN X Y Z X Y Z X Y Z 1 12 0.23 -0.15 0.09 -0.18 0.13 -0.03 0.00 0.00 0.00 2 12 0.16 0.13 0.04 0.23 0.19 -0.01 -0.01 0.00 0.00 3 17 -0.09 0.00 -0.02 -0.01 -0.01 -0.07 0.01 0.00 0.00 4 17 -0.09 -0.01 -0.05 -0.01 0.01 0.08 0.00 0.00 0.00 5 6 0.04 -0.02 0.01 0.06 -0.02 0.01 0.00 0.00 0.00 6 1 0.08 -0.15 0.00 0.05 -0.20 0.03 0.00 0.01 0.00 7 1 0.02 -0.10 -0.01 0.07 -0.23 0.03 0.00 0.01 0.00 8 1 -0.12 0.05 -0.04 -0.23 0.10 -0.03 0.01 0.00 0.01 9 6 0.05 0.03 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 10 8 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 11 8 -0.03 -0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 12 6 -0.05 0.04 -0.01 0.06 -0.04 0.01 0.00 -0.04 0.05 13 1 -0.11 0.03 -0.01 0.12 -0.02 0.03 0.04 -0.02 0.07 14 1 -0.05 0.10 -0.02 0.05 -0.12 0.03 -0.01 -0.09 0.06 15 6 -0.02 0.02 0.03 0.02 -0.02 -0.03 -0.01 0.03 0.06 16 1 -0.04 0.07 0.08 0.04 -0.08 -0.08 -0.01 0.01 0.07 17 1 0.04 -0.02 0.07 -0.05 0.02 -0.07 0.00 0.09 -0.01 18 1 -0.02 -0.01 -0.03 0.03 0.02 0.03 -0.02 0.08 0.15 19 6 -0.02 -0.10 0.03 -0.02 -0.11 0.04 0.04 -0.11 -0.09 20 1 -0.07 -0.19 -0.05 -0.09 -0.21 -0.05 -0.02 -0.19 -0.17 21 1 0.00 -0.17 0.12 0.01 -0.18 0.15 0.10 -0.18 0.00 22 6 -0.04 -0.01 0.02 -0.06 -0.01 0.03 0.17 -0.03 -0.04 23 1 0.14 -0.06 0.05 0.07 -0.04 0.04 0.42 -0.07 -0.06 24 1 -0.05 0.23 -0.02 -0.07 0.16 -0.03 0.13 0.16 0.12 25 1 -0.23 -0.09 0.00 -0.22 -0.06 0.04 0.14 -0.08 -0.09 26 6 -0.04 -0.03 -0.02 -0.07 -0.06 -0.03 -0.11 -0.01 0.10 27 1 -0.05 -0.05 0.02 -0.10 -0.12 0.05 -0.14 -0.09 0.20 28 1 -0.05 -0.05 -0.04 -0.13 -0.08 -0.10 -0.22 0.00 0.01 29 6 0.01 -0.03 -0.01 0.02 -0.05 -0.02 -0.11 0.14 0.03 30 1 0.03 -0.07 -0.02 0.07 -0.20 -0.01 -0.12 0.09 0.08 31 1 0.00 -0.01 0.00 -0.06 0.01 -0.04 -0.27 0.32 0.04 32 1 0.04 -0.01 0.01 0.16 0.04 0.02 0.06 0.17 -0.16 33 6 -0.04 0.13 0.01 0.01 -0.09 -0.01 0.04 -0.01 -0.04 34 1 0.03 0.25 0.03 -0.03 -0.17 -0.03 0.01 -0.05 -0.06 35 1 -0.16 0.16 0.03 0.11 -0.11 -0.02 0.09 -0.02 -0.05 36 6 -0.02 0.03 -0.06 0.01 -0.02 0.05 -0.02 0.01 -0.07 37 1 -0.19 0.13 -0.23 0.10 -0.08 0.16 0.01 0.00 -0.07 38 1 0.05 -0.23 -0.15 -0.01 0.13 0.08 -0.09 0.03 0.00 39 1 0.08 0.08 0.12 -0.03 -0.05 -0.04 -0.05 0.02 -0.16 40 1 0.10 0.23 -0.03 -0.05 -0.18 0.01 0.00 0.00 0.00 41 1 0.00 0.13 -0.04 -0.02 -0.16 0.02 0.00 0.00 0.00 42 1 -0.17 -0.09 -0.04 0.17 0.09 0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 326.5889 461.7225 462.8081 Red. masses -- 2.3738 3.0560 3.0602 Frc consts -- 0.1492 0.3838 0.3862 IR Inten -- 0.1532 11.3098 8.0860 Atom AN X Y Z X Y Z X Y Z 1 12 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.05 0.03 8 1 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.01 0.00 -0.17 -0.07 0.22 0.02 0.01 -0.02 11 8 0.00 0.00 0.00 -0.01 0.01 0.02 -0.13 0.08 0.25 12 6 -0.01 -0.09 0.12 0.10 0.11 0.03 -0.01 -0.01 0.00 13 1 0.11 -0.04 0.18 0.10 0.06 -0.06 -0.01 -0.01 0.01 14 1 -0.02 -0.22 0.15 0.12 0.09 -0.01 -0.01 -0.01 0.00 15 6 -0.03 0.07 0.16 0.05 -0.06 -0.11 0.00 0.01 0.01 16 1 -0.04 0.02 0.18 0.14 -0.15 -0.32 -0.01 0.01 0.03 17 1 0.01 0.24 -0.03 -0.24 -0.24 0.10 0.02 0.02 -0.01 18 1 -0.06 0.19 0.37 0.10 -0.17 -0.32 -0.01 0.02 0.03 19 6 -0.02 0.04 0.04 -0.01 0.00 -0.01 -0.09 0.00 -0.12 20 1 0.01 0.07 0.07 0.00 0.00 -0.01 -0.05 -0.01 -0.15 21 1 -0.04 0.07 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.13 22 6 -0.07 0.01 0.02 0.01 0.00 0.00 0.12 0.00 -0.04 23 1 -0.16 0.03 0.03 0.03 0.00 -0.01 0.37 -0.02 -0.11 24 1 -0.05 -0.06 -0.05 0.00 0.01 0.03 0.05 0.07 0.34 25 1 -0.06 0.03 0.03 0.03 0.00 -0.01 0.34 -0.01 -0.14 26 6 0.04 0.01 -0.04 0.00 0.00 -0.01 -0.03 0.04 -0.11 27 1 0.06 0.04 -0.08 0.00 0.00 -0.02 0.01 0.07 -0.18 28 1 0.09 0.00 0.00 0.01 -0.01 0.00 0.11 -0.06 -0.06 29 6 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.06 -0.10 -0.03 30 1 0.05 -0.03 -0.03 0.01 -0.02 -0.01 0.15 -0.25 -0.09 31 1 0.11 -0.13 -0.01 0.02 -0.02 0.00 0.20 -0.30 -0.06 32 1 -0.03 -0.07 0.07 0.00 0.00 0.03 -0.01 -0.03 0.31 33 6 0.10 -0.02 -0.11 0.11 0.04 0.01 -0.01 0.00 0.00 34 1 0.03 -0.12 -0.16 0.02 -0.01 -0.14 0.00 0.00 0.01 35 1 0.21 -0.05 -0.12 0.19 0.03 -0.03 -0.02 0.00 0.00 36 6 -0.04 0.03 -0.17 -0.03 0.04 -0.11 0.00 0.00 0.01 37 1 0.02 0.02 -0.18 -0.05 0.10 -0.28 0.00 -0.01 0.02 38 1 -0.23 0.07 -0.01 -0.27 -0.10 0.09 0.02 0.01 -0.01 39 1 -0.13 0.05 -0.40 -0.10 0.08 -0.34 0.01 -0.01 0.03 40 1 0.01 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.03 0.08 0.02 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 487.4231 491.0787 554.7746 Red. masses -- 2.3990 2.3934 5.4596 Frc consts -- 0.3358 0.3401 0.9900 IR Inten -- 26.8995 21.7585 80.9088 Atom AN X Y Z X Y Z X Y Z 1 12 -0.02 0.01 0.00 0.05 -0.03 0.01 0.14 0.18 0.01 2 12 -0.05 -0.03 0.00 -0.02 -0.02 0.00 0.15 -0.16 0.03 3 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.03 -0.04 0.01 0.00 -0.01 0.00 -0.21 0.20 -0.04 6 1 0.03 0.00 0.00 0.01 0.02 -0.01 -0.22 0.27 -0.05 7 1 0.02 0.01 0.00 -0.01 0.04 -0.01 -0.24 0.28 -0.06 8 1 0.09 -0.07 0.02 0.06 -0.04 0.01 -0.16 0.18 -0.04 9 6 0.02 0.02 0.00 -0.02 -0.04 0.00 -0.21 -0.23 -0.01 10 8 0.04 -0.07 0.02 -0.09 0.16 -0.04 0.01 -0.04 0.01 11 8 0.08 0.17 0.00 0.03 0.07 0.00 0.01 0.03 0.00 12 6 -0.04 -0.03 -0.03 0.09 0.07 0.09 -0.01 -0.02 -0.02 13 1 -0.12 -0.08 -0.11 0.30 0.20 0.26 -0.03 -0.04 -0.05 14 1 -0.03 0.10 -0.04 0.09 -0.23 0.09 -0.01 0.02 -0.02 15 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 16 1 -0.04 0.05 0.06 0.09 -0.13 -0.16 -0.01 0.02 0.02 17 1 0.08 0.02 -0.02 -0.19 -0.05 0.04 0.04 0.01 -0.02 18 1 -0.02 0.01 0.01 0.05 -0.03 -0.04 -0.01 0.01 0.01 19 6 0.10 -0.05 0.08 0.04 -0.02 0.03 0.01 -0.01 0.01 20 1 -0.09 -0.23 -0.07 -0.03 -0.09 -0.03 -0.02 -0.04 -0.01 21 1 0.30 -0.18 0.25 0.12 -0.07 0.10 0.06 -0.04 0.04 22 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 23 1 -0.07 -0.03 0.06 -0.03 -0.01 0.02 0.00 0.00 0.00 24 1 0.01 0.05 -0.20 0.01 0.02 -0.08 0.00 0.01 -0.03 25 1 -0.21 -0.05 0.06 -0.08 -0.02 0.02 -0.03 -0.01 0.01 26 6 -0.11 0.06 -0.10 -0.05 0.02 -0.04 -0.02 0.02 -0.02 27 1 -0.15 -0.17 0.09 -0.06 -0.06 0.03 -0.02 -0.01 0.00 28 1 -0.33 0.11 -0.26 -0.13 0.05 -0.10 -0.04 0.03 -0.04 29 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 30 1 0.09 -0.25 -0.05 0.04 -0.10 -0.02 0.01 -0.03 0.00 31 1 0.03 -0.12 -0.05 0.01 -0.05 -0.02 0.01 -0.03 -0.01 32 1 0.05 0.07 0.23 0.02 0.03 0.09 0.00 0.02 0.05 33 6 0.04 0.03 0.03 -0.10 -0.08 -0.09 0.02 0.01 0.01 34 1 0.10 0.10 0.09 -0.25 -0.25 -0.23 0.05 0.05 0.04 35 1 -0.07 0.07 0.02 0.17 -0.17 -0.04 -0.03 0.02 0.01 36 6 -0.01 0.01 -0.01 0.01 -0.03 0.03 0.00 0.01 0.00 37 1 -0.04 0.05 -0.09 0.09 -0.12 0.23 -0.01 0.02 -0.04 38 1 -0.06 -0.07 0.03 0.15 0.18 -0.07 -0.03 -0.03 0.02 39 1 -0.01 0.03 -0.04 0.02 -0.07 0.11 0.00 0.02 -0.03 40 1 0.01 0.02 0.00 -0.02 0.01 0.00 -0.20 -0.30 -0.01 41 1 0.02 0.03 0.00 -0.02 0.01 -0.01 -0.23 -0.33 -0.02 42 1 0.01 0.02 0.00 -0.08 -0.08 -0.01 -0.13 -0.19 -0.01 40 41 42 A A A Frequencies -- 565.2224 575.6257 581.7740 Red. masses -- 5.8844 1.2741 1.2590 Frc consts -- 1.1076 0.2487 0.2511 IR Inten -- 85.5670 139.8535 31.0268 Atom AN X Y Z X Y Z X Y Z 1 12 0.16 0.18 0.01 0.02 -0.03 0.02 0.01 -0.01 0.03 2 12 -0.17 0.17 -0.04 0.02 0.03 0.00 -0.01 -0.02 -0.02 3 17 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.23 0.05 -0.06 -0.07 0.00 0.03 0.05 0.08 6 1 0.24 -0.23 0.03 -0.04 0.28 -0.04 0.31 -0.44 -0.04 7 1 0.22 -0.21 0.05 -0.06 0.30 -0.02 -0.21 0.07 -0.16 8 1 0.27 -0.26 0.05 0.44 -0.27 0.07 -0.25 0.16 -0.19 9 6 -0.19 -0.24 -0.01 -0.06 0.07 -0.04 -0.01 0.01 -0.09 10 8 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 14 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 21 1 -0.05 0.04 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 26 6 0.01 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 28 1 0.02 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.03 0.04 0.03 0.00 0.00 -0.01 0.00 0.01 0.00 35 1 -0.03 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 39 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 40 1 -0.21 -0.25 -0.01 -0.13 -0.41 0.04 -0.31 -0.40 0.13 41 1 -0.20 -0.25 -0.02 0.07 -0.18 0.08 0.27 0.27 0.17 42 1 -0.21 -0.25 -0.01 0.43 0.33 0.09 0.07 0.07 0.19 43 44 45 A A A Frequencies -- 591.7589 597.7194 787.3048 Red. masses -- 1.3051 1.2925 1.4927 Frc consts -- 0.2693 0.2721 0.5451 IR Inten -- 106.4915 160.8144 23.8517 Atom AN X Y Z X Y Z X Y Z 1 12 -0.03 0.02 0.01 -0.01 0.01 0.04 0.00 0.00 0.00 2 12 0.03 0.02 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.07 -0.05 0.04 0.01 0.00 -0.10 0.00 0.00 0.00 6 1 0.12 0.11 -0.08 -0.36 0.33 0.09 0.00 -0.01 0.00 7 1 -0.20 0.42 -0.12 0.32 -0.33 0.22 0.01 -0.02 0.00 8 1 0.40 -0.24 -0.02 -0.04 0.02 0.19 -0.02 0.02 0.00 9 6 0.08 -0.06 -0.03 0.02 -0.02 -0.09 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.07 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.04 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.02 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 -0.06 0.05 20 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.10 0.20 0.37 21 1 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.16 -0.30 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 23 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.04 0.11 -0.28 24 1 0.00 0.01 0.01 0.00 0.00 0.00 0.07 0.10 -0.23 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.16 0.29 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.05 -0.06 27 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.05 0.09 -0.30 28 1 0.01 0.00 0.01 0.00 0.00 0.00 0.11 0.09 0.16 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.11 -0.19 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.09 0.07 0.16 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.15 0.22 33 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 34 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.04 0.00 35 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.01 -0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 38 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 39 1 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.03 0.01 40 1 -0.08 0.18 0.05 -0.27 -0.23 0.12 0.00 0.00 0.00 41 1 0.13 0.42 0.03 0.26 0.38 0.14 0.00 0.00 0.00 42 1 -0.41 -0.30 0.04 -0.12 -0.08 0.16 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 790.1927 804.9347 809.4866 Red. masses -- 1.5163 1.1240 1.1069 Frc consts -- 0.5578 0.4291 0.4273 IR Inten -- 30.9270 4.0691 2.6212 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.05 0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 12 6 -0.06 -0.06 -0.08 0.00 0.00 0.00 -0.03 0.04 -0.03 13 1 0.26 0.04 0.01 0.02 0.01 0.00 0.37 0.10 -0.02 14 1 -0.15 -0.31 0.11 -0.01 -0.01 0.01 -0.14 -0.26 0.19 15 6 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.02 -0.01 16 1 -0.13 -0.08 0.28 -0.01 -0.01 0.01 -0.14 -0.16 0.27 17 1 0.24 0.02 -0.10 0.00 -0.01 0.01 0.06 -0.08 0.10 18 1 0.23 0.04 -0.03 0.02 0.00 -0.01 0.32 0.00 -0.14 19 6 -0.01 0.01 -0.01 -0.02 -0.06 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.03 -0.05 -0.01 0.16 0.25 0.00 -0.01 -0.01 21 1 0.00 -0.02 0.04 -0.01 0.12 -0.32 0.00 -0.01 0.02 22 6 -0.01 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 1 -0.01 -0.02 0.04 0.13 0.09 -0.28 -0.01 0.00 0.01 24 1 -0.01 -0.02 0.03 -0.04 0.13 0.07 0.00 -0.01 -0.01 25 1 0.03 -0.02 -0.04 -0.09 0.15 0.24 0.00 -0.01 -0.01 26 6 0.01 -0.01 0.01 0.06 0.03 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.05 -0.13 -0.06 0.35 0.01 0.00 -0.02 28 1 -0.02 -0.01 -0.03 -0.18 -0.11 -0.33 0.01 0.01 0.02 29 6 0.01 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 30 1 -0.02 0.02 0.03 -0.19 0.07 0.30 0.01 0.00 -0.02 31 1 -0.01 -0.01 -0.03 -0.06 -0.21 -0.27 0.00 0.01 0.01 32 1 -0.01 -0.02 -0.03 -0.12 -0.07 -0.01 0.00 0.00 0.00 33 6 0.07 0.06 0.08 0.00 0.00 0.00 0.04 -0.04 -0.02 34 1 -0.13 -0.27 0.02 0.01 0.02 0.00 0.19 0.30 -0.05 35 1 0.38 0.05 -0.12 -0.02 0.00 0.01 -0.28 -0.03 0.17 36 6 0.00 0.00 0.06 0.00 0.00 0.00 0.01 -0.03 0.00 37 1 0.16 0.07 -0.29 -0.01 0.00 0.01 -0.21 -0.05 0.24 38 1 -0.10 -0.23 0.12 0.00 0.01 0.00 -0.07 0.08 0.08 39 1 -0.12 -0.23 0.05 0.01 0.01 -0.01 0.10 0.27 -0.16 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 845.5806 845.7438 916.0466 Red. masses -- 1.6632 1.6914 2.2134 Frc consts -- 0.7007 0.7128 1.0943 IR Inten -- 4.9995 11.1952 16.3803 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.07 0.09 -0.01 -0.05 0.07 -0.01 0.00 0.00 -0.01 11 8 -0.04 -0.07 0.01 0.06 0.10 -0.01 0.15 -0.08 0.01 12 6 -0.02 -0.07 -0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 13 1 -0.23 -0.02 0.13 -0.17 -0.01 0.10 0.01 0.00 -0.01 14 1 0.05 0.03 -0.16 0.04 0.02 -0.12 0.01 0.00 -0.01 15 6 0.04 -0.03 -0.03 0.03 -0.03 -0.02 0.00 0.00 0.01 16 1 0.09 0.14 -0.16 0.07 0.11 -0.12 0.00 -0.01 -0.01 17 1 0.10 0.12 -0.21 0.08 0.09 -0.16 -0.02 -0.01 0.02 18 1 -0.22 0.03 0.15 -0.17 0.02 0.12 -0.01 0.00 0.00 19 6 0.04 0.02 0.04 -0.06 -0.03 -0.05 -0.03 -0.02 -0.10 20 1 0.08 -0.05 -0.07 -0.11 0.07 0.09 0.20 -0.01 -0.17 21 1 -0.08 -0.03 0.17 0.10 0.04 -0.22 0.04 -0.03 -0.10 22 6 0.04 0.02 -0.03 -0.05 -0.03 0.03 -0.13 0.01 0.08 23 1 -0.11 -0.04 0.15 0.14 0.05 -0.20 0.09 -0.04 0.10 24 1 0.07 -0.09 -0.17 -0.09 0.12 0.22 -0.20 0.02 0.51 25 1 0.02 -0.08 -0.14 -0.03 0.11 0.18 0.15 0.00 -0.05 26 6 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 0.01 -0.11 27 1 -0.10 0.06 0.10 0.12 -0.07 -0.13 0.10 -0.21 -0.14 28 1 -0.02 -0.13 -0.18 0.01 0.16 0.23 0.03 -0.06 -0.12 29 6 0.00 0.05 0.01 0.00 -0.06 -0.02 -0.07 0.13 0.07 30 1 -0.09 0.01 0.18 0.11 -0.01 -0.23 0.06 -0.13 0.00 31 1 0.00 -0.16 -0.16 0.00 0.20 0.20 0.10 -0.05 0.08 32 1 -0.11 0.03 0.16 0.14 -0.04 -0.22 -0.08 0.26 0.51 33 6 0.08 0.00 0.02 0.06 0.00 0.01 0.01 0.00 0.00 34 1 0.10 0.20 -0.15 0.08 0.15 -0.12 0.00 0.00 -0.01 35 1 -0.06 -0.02 0.16 -0.05 -0.01 0.13 0.00 0.01 -0.01 36 6 0.02 -0.05 0.04 0.01 -0.04 0.03 0.00 0.00 0.01 37 1 -0.19 -0.03 0.15 -0.14 -0.02 0.12 0.00 0.00 -0.01 38 1 -0.16 -0.04 0.20 -0.13 -0.04 0.16 -0.02 -0.02 0.02 39 1 0.05 0.20 -0.17 0.04 0.15 -0.14 -0.01 0.00 0.00 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 916.8834 1010.5824 1011.6937 Red. masses -- 2.2187 2.5737 2.5653 Frc consts -- 1.0989 1.5486 1.5470 IR Inten -- 14.5352 25.9168 31.4221 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.04 0.05 0.16 0.05 -0.07 0.01 0.02 -0.02 0.00 11 8 0.01 -0.01 0.00 0.01 0.02 0.00 -0.04 -0.07 0.01 12 6 -0.07 -0.08 0.03 -0.07 0.06 0.17 -0.02 0.02 0.05 13 1 -0.08 -0.04 0.09 -0.12 0.06 0.18 -0.04 0.02 0.05 14 1 -0.15 0.04 0.22 -0.14 0.14 0.33 -0.04 0.04 0.10 15 6 0.07 -0.04 -0.14 0.07 0.00 -0.12 0.02 0.00 -0.03 16 1 -0.05 0.09 0.13 0.02 0.06 0.02 0.01 0.02 0.00 17 1 0.44 0.14 -0.35 0.30 0.08 -0.21 0.08 0.02 -0.06 18 1 0.10 0.09 0.07 0.17 0.07 -0.03 0.05 0.02 -0.01 19 6 0.00 0.00 -0.01 -0.05 0.00 0.03 0.19 -0.01 -0.09 20 1 0.01 0.00 -0.01 -0.11 0.01 0.05 0.37 -0.02 -0.17 21 1 0.00 0.00 -0.01 -0.06 0.00 0.04 0.20 0.00 -0.13 22 6 -0.01 0.00 0.00 0.03 -0.01 -0.03 -0.10 0.02 0.10 23 1 0.01 0.00 0.01 -0.01 0.01 -0.05 0.01 -0.04 0.19 24 1 -0.01 0.00 0.03 0.04 0.00 -0.11 -0.14 -0.01 0.37 25 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.06 0.02 0.04 26 6 0.00 0.00 -0.01 0.03 -0.04 -0.02 -0.10 0.16 0.07 27 1 0.01 -0.01 -0.01 0.05 -0.09 -0.03 -0.18 0.32 0.12 28 1 0.00 0.00 0.00 0.03 -0.05 -0.03 -0.08 0.19 0.11 29 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.06 -0.09 -0.09 30 1 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.04 -0.06 31 1 0.01 0.00 0.01 0.02 0.01 0.04 -0.05 -0.04 -0.15 32 1 0.00 0.02 0.03 -0.01 0.05 0.09 0.03 -0.17 -0.32 33 6 -0.09 -0.04 0.02 -0.03 0.07 -0.19 -0.01 0.02 -0.06 34 1 -0.07 -0.06 0.08 -0.01 0.12 -0.21 0.00 0.04 -0.06 35 1 -0.01 -0.12 0.24 -0.06 0.14 -0.37 -0.02 0.04 -0.11 36 6 -0.01 0.06 -0.14 -0.03 -0.06 0.13 -0.01 -0.02 0.04 37 1 0.06 -0.04 0.13 -0.08 -0.01 -0.02 -0.02 0.00 -0.01 38 1 0.27 0.32 -0.35 -0.19 -0.24 0.25 -0.05 -0.07 0.07 39 1 0.09 0.07 0.07 -0.11 -0.13 0.03 -0.03 -0.04 0.01 40 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1066.4122 1067.2182 1112.5283 Red. masses -- 4.0539 4.0175 1.9281 Frc consts -- 2.7163 2.6959 1.4061 IR Inten -- 146.8173 152.6977 10.9321 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.07 0.07 0.16 0.07 0.07 0.15 0.00 0.00 0.00 11 8 0.15 -0.08 0.04 -0.15 0.08 -0.04 -0.02 0.00 -0.03 12 6 0.09 -0.12 -0.15 0.09 -0.11 -0.14 -0.02 -0.01 0.00 13 1 0.08 -0.16 -0.25 0.08 -0.15 -0.24 -0.01 -0.02 0.00 14 1 0.06 0.15 -0.05 0.07 0.15 -0.04 -0.01 -0.02 -0.01 15 6 -0.07 0.00 0.05 -0.08 0.00 0.05 0.01 0.02 0.00 16 1 -0.11 -0.09 0.14 -0.13 -0.08 0.16 0.03 -0.02 -0.04 17 1 -0.06 -0.06 0.12 -0.04 -0.05 0.10 -0.04 -0.01 0.03 18 1 -0.03 -0.02 0.01 -0.03 -0.01 0.03 0.02 -0.01 -0.05 19 6 -0.17 -0.04 0.07 0.18 0.05 -0.07 0.05 0.03 0.19 20 1 0.07 0.08 0.14 -0.08 -0.08 -0.14 0.09 -0.01 0.14 21 1 -0.29 -0.01 0.06 0.30 0.01 -0.07 0.14 0.03 0.16 22 6 0.04 0.02 -0.07 -0.04 -0.02 0.08 -0.08 -0.03 -0.16 23 1 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.42 -0.07 -0.27 24 1 0.05 -0.07 -0.10 -0.05 0.07 0.10 -0.18 0.06 0.46 25 1 0.07 -0.07 -0.19 -0.07 0.07 0.20 0.41 0.06 -0.25 26 6 -0.05 0.19 0.05 0.06 -0.19 -0.04 -0.01 0.00 -0.06 27 1 -0.02 -0.06 0.15 0.02 0.06 -0.16 -0.04 0.05 -0.05 28 1 -0.14 0.26 0.04 0.15 -0.27 -0.04 -0.01 0.02 -0.05 29 6 0.00 -0.05 -0.07 0.00 0.06 0.07 0.01 -0.02 0.05 30 1 0.08 -0.07 -0.20 -0.08 0.06 0.20 -0.05 0.13 0.06 31 1 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.08 0.11 0.08 32 1 0.07 -0.02 -0.10 -0.07 0.03 0.11 0.03 -0.06 -0.14 33 6 -0.07 0.10 -0.16 -0.06 0.10 -0.15 0.03 0.02 -0.01 34 1 -0.11 0.08 -0.28 -0.11 0.08 -0.27 0.03 0.01 0.01 35 1 0.17 0.01 -0.01 0.17 0.01 -0.02 0.03 0.01 0.00 36 6 -0.02 -0.06 0.05 -0.03 -0.06 0.05 -0.03 -0.01 0.00 37 1 -0.14 -0.07 0.15 -0.13 -0.07 0.15 0.01 -0.04 0.07 38 1 -0.08 -0.02 0.10 -0.08 -0.01 0.10 0.04 0.04 -0.05 39 1 -0.02 -0.01 0.01 -0.02 -0.02 0.02 0.00 -0.03 0.08 40 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 41 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1112.9550 1114.1302 1115.4221 Red. masses -- 1.9147 1.9931 1.9750 Frc consts -- 1.3973 1.4576 1.4478 IR Inten -- 3.6280 26.5348 19.7769 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.02 0.00 -0.06 -0.04 -0.02 0.01 0.01 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.06 12 6 0.12 0.12 -0.03 0.07 0.09 -0.02 -0.02 -0.02 0.01 13 1 0.08 0.15 0.03 0.05 0.12 0.04 -0.01 -0.03 -0.01 14 1 0.10 0.12 0.04 0.07 0.04 -0.01 -0.02 -0.01 0.00 15 6 -0.09 -0.13 0.00 -0.06 -0.08 0.00 0.01 0.02 0.00 16 1 -0.24 0.16 0.32 -0.15 0.11 0.19 0.04 -0.03 -0.05 17 1 0.30 0.12 -0.28 0.21 0.09 -0.19 -0.05 -0.02 0.04 18 1 -0.17 0.09 0.39 -0.11 0.06 0.26 0.03 -0.01 -0.06 19 6 0.01 0.01 0.04 0.00 0.00 -0.01 0.03 0.02 0.05 20 1 0.02 0.00 0.03 -0.01 0.00 0.00 -0.03 -0.01 0.04 21 1 0.03 0.01 0.03 -0.01 0.00 -0.01 0.07 0.01 0.05 22 6 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.02 -0.01 -0.04 23 1 0.08 -0.01 -0.05 -0.02 0.00 0.01 0.12 -0.02 -0.08 24 1 -0.03 0.01 0.09 0.01 0.00 -0.02 -0.05 0.02 0.14 25 1 0.08 0.01 -0.05 -0.02 0.00 0.01 0.11 0.03 -0.05 26 6 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 0.20 27 1 0.00 0.01 0.01 0.01 -0.01 0.03 0.05 -0.02 0.15 28 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.08 -0.13 0.17 29 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.05 -0.17 30 1 0.00 -0.01 0.00 0.02 -0.06 -0.03 0.14 -0.41 -0.18 31 1 0.01 -0.01 -0.01 0.04 -0.05 -0.03 0.26 -0.36 -0.24 32 1 0.00 0.00 0.01 -0.01 0.03 0.06 -0.11 0.20 0.46 33 6 -0.10 -0.06 0.02 0.16 0.07 -0.03 -0.01 0.00 0.00 34 1 -0.11 -0.03 -0.02 0.18 0.04 0.07 -0.01 0.00 0.00 35 1 -0.10 -0.04 -0.04 0.11 0.08 -0.01 -0.01 -0.01 0.01 36 6 0.10 0.04 0.01 -0.15 -0.06 -0.01 0.01 0.00 0.00 37 1 -0.03 0.15 -0.24 0.06 -0.22 0.35 0.00 0.02 -0.02 38 1 -0.15 -0.14 0.19 0.24 0.22 -0.30 -0.02 -0.02 0.02 39 1 0.01 0.09 -0.27 -0.01 -0.14 0.42 0.00 0.01 -0.03 40 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1179.7602 1181.0629 1213.5453 Red. masses -- 1.7152 1.7037 1.2099 Frc consts -- 1.4065 1.4002 1.0498 IR Inten -- 38.2213 30.8975 3.9413 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 0.03 7 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.11 -0.07 8 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.13 0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.10 0.00 10 8 0.00 0.00 0.01 0.03 0.03 0.09 0.00 0.00 0.00 11 8 0.08 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.08 0.04 -0.10 0.01 0.00 0.00 13 1 0.03 0.03 0.02 0.24 0.23 0.16 -0.01 -0.01 -0.01 14 1 -0.01 -0.04 -0.01 -0.09 -0.34 -0.10 0.01 0.02 0.00 15 6 0.01 -0.01 0.01 0.06 -0.05 0.06 0.00 0.00 0.00 16 1 0.02 0.02 -0.02 0.16 0.13 -0.21 -0.01 -0.01 0.01 17 1 -0.01 0.01 -0.01 -0.13 0.09 -0.10 0.01 0.00 0.00 18 1 -0.03 -0.01 0.02 -0.29 -0.06 0.13 0.01 0.00 -0.01 19 6 -0.05 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.27 -0.11 -0.21 0.03 0.01 0.02 0.00 0.00 0.00 21 1 0.25 -0.08 0.25 -0.02 0.01 -0.03 0.00 0.00 0.00 22 6 0.01 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.08 0.06 -0.31 -0.01 -0.01 0.03 0.00 0.00 0.00 24 1 0.00 0.19 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 25 1 -0.10 0.10 0.27 0.01 -0.01 -0.03 0.00 0.00 0.00 26 6 -0.13 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 0.24 -0.22 0.01 -0.03 0.03 0.00 0.00 0.00 28 1 0.21 -0.12 0.25 -0.02 0.01 -0.03 0.00 0.00 0.00 29 6 0.08 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.11 0.08 0.25 0.02 -0.01 -0.03 0.00 0.00 0.00 31 1 -0.04 -0.14 -0.26 0.00 0.02 0.03 0.00 0.00 0.00 32 1 -0.15 -0.10 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 33 6 0.00 -0.01 -0.01 0.02 -0.09 -0.09 0.00 0.00 0.00 34 1 0.03 0.02 0.02 0.26 0.17 0.16 0.00 0.00 0.00 35 1 -0.03 0.00 -0.01 -0.31 0.00 -0.12 0.00 0.00 0.01 36 6 0.00 0.01 0.00 -0.03 0.07 0.04 0.00 0.00 0.00 37 1 0.02 0.01 -0.02 0.19 0.09 -0.21 0.01 0.00 0.00 38 1 0.01 -0.02 -0.01 0.05 -0.16 -0.06 0.00 0.00 0.00 39 1 -0.02 -0.03 0.02 -0.15 -0.23 0.13 0.00 0.00 0.01 40 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.24 -0.45 0.19 41 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.21 -0.47 -0.20 42 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.50 -0.25 -0.04 64 65 66 A A A Frequencies -- 1215.1141 1227.5836 1229.5050 Red. masses -- 1.2102 1.7924 1.7864 Frc consts -- 1.0528 1.5914 1.5910 IR Inten -- 9.1847 11.2171 8.3352 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.29 -0.45 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.24 -0.42 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.51 -0.20 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.07 0.01 11 8 0.00 0.00 0.00 -0.04 -0.07 0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.09 0.08 -0.06 13 1 0.00 0.00 0.00 0.02 0.01 0.00 0.26 0.17 0.02 14 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.17 -0.25 0.08 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.05 0.05 16 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.18 0.16 -0.22 17 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.15 0.10 -0.11 18 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.27 -0.07 0.12 19 6 0.00 0.00 0.00 0.01 0.13 -0.02 0.00 -0.01 0.00 20 1 -0.01 0.00 0.00 -0.07 -0.10 -0.29 0.01 0.01 0.02 21 1 -0.01 0.00 0.00 0.10 -0.05 0.28 -0.01 0.00 -0.02 22 6 0.00 0.00 0.00 0.01 -0.10 0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.07 0.05 -0.29 -0.01 0.00 0.02 24 1 0.00 0.00 -0.01 0.00 0.20 -0.05 0.00 -0.02 0.00 25 1 0.00 0.01 0.01 -0.09 0.11 0.29 0.01 -0.01 -0.02 26 6 0.00 0.00 0.00 0.12 0.08 -0.01 -0.01 -0.01 0.00 27 1 0.00 0.00 0.00 -0.02 -0.06 0.32 0.00 0.00 -0.02 28 1 0.00 0.00 0.00 -0.15 0.02 -0.30 0.01 -0.01 0.02 29 6 0.00 0.00 0.00 -0.10 -0.05 0.00 0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.12 -0.07 -0.33 -0.01 0.01 0.02 31 1 0.00 0.00 0.00 0.04 0.14 0.29 -0.01 -0.01 -0.02 32 1 0.00 0.00 0.00 0.19 0.12 0.00 -0.02 -0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.12 0.05 34 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.25 -0.22 -0.02 35 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.30 0.09 -0.09 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.09 -0.05 37 1 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.24 -0.11 0.24 38 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.07 0.19 0.07 39 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.16 0.24 -0.14 40 1 -0.06 -0.12 0.05 0.00 0.00 0.00 -0.02 -0.02 0.01 41 1 -0.05 -0.12 -0.05 0.00 0.00 0.00 -0.01 -0.03 -0.01 42 1 -0.13 -0.07 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 67 68 69 A A A Frequencies -- 1319.0604 1319.5924 1362.4437 Red. masses -- 1.1047 1.1040 1.1370 Frc consts -- 1.1324 1.1326 1.2435 IR Inten -- 7.5185 8.2623 1.1557 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.01 0.00 11 8 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.04 -0.07 0.01 12 6 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.07 0.06 0.13 -0.19 0.18 0.38 0.04 -0.05 -0.09 14 1 0.05 -0.04 -0.11 0.15 -0.13 -0.32 -0.03 0.05 0.07 15 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.01 0.00 0.00 16 1 -0.03 -0.03 0.04 -0.09 -0.08 0.12 0.01 0.01 -0.01 17 1 0.00 -0.01 0.02 0.01 -0.04 0.05 -0.01 0.00 -0.01 18 1 0.03 0.01 -0.02 0.08 0.03 -0.07 -0.02 0.00 0.01 19 6 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 0.02 0.01 20 1 -0.34 0.01 0.16 0.12 0.00 -0.05 -0.41 -0.03 0.09 21 1 0.44 0.00 -0.20 -0.15 0.00 0.07 0.53 0.01 -0.17 22 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 23 1 -0.05 0.01 0.11 0.02 0.00 -0.04 -0.04 0.00 0.09 24 1 0.01 -0.05 -0.03 0.00 0.02 0.01 0.01 -0.04 0.00 25 1 0.05 -0.06 -0.15 -0.02 0.02 0.05 0.01 -0.03 -0.08 26 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 27 1 -0.20 0.35 0.13 0.07 -0.12 -0.04 0.19 -0.39 -0.04 28 1 0.23 -0.42 -0.14 -0.08 0.14 0.05 -0.23 0.42 0.08 29 6 -0.04 -0.02 0.01 0.01 0.01 0.00 0.02 0.02 0.00 30 1 0.06 -0.04 -0.15 -0.02 0.01 0.06 -0.01 0.01 0.07 31 1 -0.01 0.06 0.11 0.01 -0.02 -0.03 0.00 -0.05 -0.08 32 1 0.05 0.02 -0.04 -0.02 -0.01 0.02 -0.04 -0.02 -0.01 33 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 34 1 0.04 -0.06 0.16 0.11 -0.18 0.47 0.03 -0.03 0.09 35 1 -0.02 0.05 -0.13 -0.08 0.15 -0.39 -0.03 0.03 -0.07 36 6 0.01 -0.01 -0.01 0.03 -0.04 -0.02 0.00 -0.01 0.00 37 1 -0.04 -0.02 0.04 -0.11 -0.05 0.12 -0.01 -0.01 0.01 38 1 -0.01 0.01 0.01 -0.04 0.02 0.04 0.00 0.01 0.00 39 1 0.02 0.02 -0.03 0.06 0.07 -0.08 0.01 0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1363.6457 1392.5010 1393.2164 Red. masses -- 1.1355 1.1996 1.2004 Frc consts -- 1.2441 1.3705 1.3729 IR Inten -- 2.0081 7.4846 8.3588 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.04 -0.06 0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 11 8 -0.01 -0.01 0.00 -0.03 0.01 -0.03 0.02 -0.01 0.02 12 6 -0.01 0.02 -0.02 0.02 -0.01 -0.03 0.02 -0.01 -0.04 13 1 -0.18 0.25 0.45 -0.08 0.09 0.16 -0.11 0.12 0.23 14 1 0.13 -0.25 -0.36 -0.09 0.10 0.22 -0.14 0.14 0.33 15 6 -0.02 0.02 -0.02 0.02 0.01 -0.01 0.03 0.02 -0.01 16 1 -0.05 -0.05 0.05 -0.01 -0.03 0.07 -0.02 -0.04 0.10 17 1 0.03 -0.02 0.03 -0.09 -0.03 0.05 -0.14 -0.04 0.07 18 1 0.09 0.02 -0.05 -0.09 0.00 0.02 -0.13 0.00 0.03 19 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.03 0.00 -0.02 20 1 -0.08 -0.01 0.02 0.37 -0.01 -0.16 -0.25 0.01 0.11 21 1 0.10 0.00 -0.03 0.25 0.01 -0.10 -0.17 -0.01 0.07 22 6 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 23 1 -0.01 0.00 0.02 0.05 0.07 -0.13 -0.03 -0.05 0.09 24 1 0.00 -0.01 0.00 0.04 0.00 -0.18 -0.03 0.00 0.12 25 1 0.00 -0.01 -0.02 0.06 -0.08 -0.07 -0.04 0.05 0.05 26 6 0.00 0.00 0.00 -0.03 0.05 0.03 0.02 -0.03 -0.02 27 1 0.04 -0.08 -0.01 0.20 -0.34 -0.12 -0.13 0.22 0.08 28 1 -0.05 0.09 0.02 0.14 -0.30 -0.09 -0.09 0.20 0.07 29 6 0.01 0.00 0.00 0.01 0.01 0.04 0.00 0.00 -0.03 30 1 -0.01 0.00 0.02 0.10 -0.03 -0.10 -0.06 0.02 0.06 31 1 0.00 -0.01 -0.01 -0.04 -0.11 -0.11 0.03 0.07 0.07 32 1 -0.01 0.00 0.00 0.01 -0.07 -0.19 -0.01 0.05 0.12 33 6 -0.01 0.02 0.01 0.00 0.02 -0.04 0.00 0.03 -0.06 34 1 -0.15 0.14 -0.44 0.04 -0.10 0.20 0.07 -0.15 0.30 35 1 0.16 -0.13 0.36 0.04 -0.10 0.28 0.06 -0.14 0.42 36 6 -0.01 0.03 0.01 0.02 0.02 -0.01 0.03 0.03 -0.01 37 1 0.06 0.02 -0.04 -0.04 0.00 0.07 -0.07 0.01 0.11 38 1 0.01 -0.03 -0.02 -0.07 -0.08 0.07 -0.12 -0.12 0.11 39 1 -0.04 -0.06 0.05 -0.02 -0.09 0.03 -0.03 -0.14 0.06 40 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 41 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 73 74 75 A A A Frequencies -- 1417.3991 1419.7173 1433.8029 Red. masses -- 1.2121 1.2118 1.2765 Frc consts -- 1.4348 1.4391 1.5462 IR Inten -- 0.5373 0.5437 29.1799 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.03 -0.02 -0.06 0.02 -0.01 -0.03 13 1 -0.01 0.01 0.02 -0.17 0.12 0.25 -0.05 0.05 0.10 14 1 -0.01 0.01 0.02 -0.15 0.11 0.35 -0.06 0.06 0.15 15 6 0.00 0.00 0.00 0.06 0.03 -0.04 -0.01 0.01 0.02 16 1 0.00 -0.01 0.01 -0.07 -0.09 0.25 0.03 -0.05 -0.07 17 1 -0.01 -0.01 0.01 -0.24 -0.15 0.18 0.06 0.03 -0.01 18 1 -0.01 0.00 0.00 -0.26 0.06 0.13 0.01 -0.03 -0.06 19 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.29 0.04 0.16 0.02 0.00 -0.01 -0.06 0.00 0.01 21 1 -0.23 -0.03 0.15 0.01 0.00 -0.01 -0.09 0.00 0.02 22 6 0.02 -0.01 -0.08 0.00 0.00 0.00 -0.04 0.01 0.05 23 1 -0.19 -0.12 0.25 0.01 0.01 -0.02 0.20 0.04 -0.14 24 1 -0.06 0.08 0.35 0.00 -0.01 -0.02 0.02 -0.07 -0.23 25 1 -0.16 0.16 0.20 0.01 -0.01 -0.01 0.15 -0.07 -0.11 26 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.02 -0.04 -0.03 27 1 0.15 -0.21 -0.12 -0.02 0.02 0.01 -0.12 0.21 0.06 28 1 0.08 -0.22 -0.11 -0.01 0.02 0.01 -0.10 0.22 0.07 29 6 -0.01 0.03 0.07 0.00 0.00 0.00 -0.03 0.06 0.06 30 1 0.18 -0.10 -0.19 -0.01 0.00 0.01 0.18 -0.23 -0.13 31 1 0.00 -0.26 -0.18 0.00 0.01 0.01 0.11 -0.31 -0.14 32 1 0.05 -0.08 -0.34 0.00 0.00 0.02 0.02 -0.05 -0.34 33 6 0.00 0.00 0.00 0.01 -0.02 0.05 0.00 -0.03 0.05 34 1 0.00 0.01 -0.02 -0.02 0.15 -0.22 -0.04 0.10 -0.18 35 1 0.00 0.01 -0.03 0.00 0.09 -0.29 -0.03 0.07 -0.23 36 6 0.00 0.00 0.00 -0.04 -0.04 0.05 0.01 0.03 -0.06 37 1 0.01 0.00 -0.02 0.11 0.02 -0.24 0.02 -0.07 0.22 38 1 0.02 0.01 -0.01 0.24 0.16 -0.19 -0.18 -0.13 0.10 39 1 0.00 0.02 -0.01 0.01 0.23 -0.19 0.04 -0.11 0.20 40 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 76 77 78 A A A Frequencies -- 1434.2627 1435.3494 1436.1459 Red. masses -- 1.2799 1.2992 1.2691 Frc consts -- 1.5513 1.5770 1.5422 IR Inten -- 21.8221 10.3446 23.7980 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 11 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.02 0.01 0.03 0.01 0.00 -0.02 -0.04 0.02 0.06 13 1 0.06 -0.03 -0.07 -0.03 0.03 0.06 0.11 -0.14 -0.26 14 1 0.06 -0.05 -0.15 -0.03 0.03 0.07 0.11 -0.15 -0.30 15 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.07 -0.01 -0.10 16 1 0.00 0.04 -0.02 0.03 -0.03 -0.08 -0.15 0.11 0.40 17 1 0.02 0.03 -0.04 0.07 0.05 -0.04 -0.34 -0.26 0.21 18 1 0.06 0.00 -0.02 0.04 -0.04 -0.07 -0.23 0.18 0.35 19 6 0.00 0.00 0.00 -0.08 0.00 0.06 -0.01 0.00 0.01 20 1 0.00 0.00 -0.01 0.45 -0.03 -0.18 0.08 -0.01 -0.03 21 1 -0.03 0.00 0.00 0.34 0.03 -0.15 0.05 0.01 -0.03 22 6 -0.02 0.00 0.02 0.08 -0.01 -0.06 0.01 0.00 0.00 23 1 0.11 0.03 -0.08 -0.33 -0.02 0.14 -0.03 0.00 0.00 24 1 0.01 -0.04 -0.12 -0.01 0.06 0.35 0.00 0.00 0.03 25 1 0.07 -0.04 -0.06 -0.33 0.03 0.15 -0.04 0.00 0.01 26 6 0.02 -0.04 -0.02 0.02 -0.05 -0.03 0.01 -0.02 -0.01 27 1 -0.10 0.17 0.05 -0.15 0.24 0.10 -0.05 0.08 0.02 28 1 -0.08 0.17 0.06 -0.07 0.18 0.08 -0.03 0.07 0.02 29 6 -0.02 0.05 0.04 -0.02 0.03 0.01 -0.01 0.02 0.01 30 1 0.14 -0.18 -0.10 0.06 -0.13 -0.01 0.05 -0.07 -0.03 31 1 0.08 -0.23 -0.10 0.06 -0.07 0.00 0.04 -0.08 -0.03 32 1 0.01 -0.04 -0.26 -0.04 -0.02 -0.09 0.00 -0.01 -0.09 33 6 0.00 0.04 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 34 1 0.05 -0.13 0.25 0.00 0.02 -0.02 -0.01 -0.01 -0.02 35 1 0.05 -0.10 0.31 0.00 0.01 -0.04 -0.01 -0.01 0.04 36 6 -0.01 -0.05 0.09 0.00 0.00 0.00 0.01 0.02 -0.03 37 1 -0.03 0.10 -0.34 0.00 -0.01 0.02 -0.03 -0.02 0.11 38 1 0.29 0.20 -0.16 0.00 -0.01 0.00 -0.12 -0.06 0.09 39 1 -0.06 0.17 -0.32 0.00 0.00 0.01 0.01 -0.10 0.13 40 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 79 80 81 A A A Frequencies -- 1473.4504 1476.0394 1480.5995 Red. masses -- 1.0577 1.0569 1.0580 Frc consts -- 1.3529 1.3566 1.3665 IR Inten -- 1.5322 1.1209 0.2687 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 6 1 0.11 0.04 -0.07 0.49 0.15 -0.32 -0.02 -0.03 0.01 7 1 0.10 0.07 0.10 0.41 0.32 0.42 0.00 0.02 -0.01 8 1 -0.08 0.02 0.01 -0.33 0.10 0.05 0.00 0.00 0.04 9 6 -0.05 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.04 0.03 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.03 0.05 0.01 35 1 -0.04 0.01 0.01 0.01 0.00 0.00 0.05 0.00 -0.05 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 39 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 40 1 0.50 -0.17 -0.32 -0.11 0.03 0.07 0.19 -0.47 -0.06 41 1 0.45 -0.22 0.44 -0.11 0.06 -0.10 -0.09 0.43 -0.05 42 1 -0.32 -0.12 0.03 0.07 0.03 -0.02 0.04 -0.04 -0.73 82 83 84 A A A Frequencies -- 1483.6309 1499.2736 1499.8542 Red. masses -- 1.0573 1.0652 1.0395 Frc consts -- 1.3712 1.4107 1.3778 IR Inten -- 0.3776 0.3843 1.8442 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.17 -0.48 0.12 -0.01 0.00 0.01 0.00 -0.01 0.00 7 1 0.04 0.42 -0.02 -0.02 -0.04 -0.02 0.00 0.00 0.00 8 1 -0.05 0.03 0.71 0.02 -0.01 -0.03 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 -0.03 -0.03 -0.09 -0.04 -0.02 14 1 0.00 0.00 0.00 -0.02 -0.13 0.06 0.00 -0.06 0.03 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.01 16 1 0.00 0.00 0.00 0.01 0.11 -0.03 -0.07 0.35 0.15 17 1 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.32 0.14 -0.16 18 1 0.00 0.00 0.00 0.10 0.04 0.04 0.21 -0.07 -0.14 19 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 20 1 0.01 -0.03 -0.03 0.10 0.31 0.30 0.00 -0.01 -0.01 21 1 -0.02 0.02 -0.02 0.12 -0.24 0.37 -0.01 0.01 -0.02 22 6 0.01 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 23 1 -0.03 0.03 -0.05 0.00 0.14 -0.25 -0.02 -0.01 0.03 24 1 0.00 -0.05 0.09 -0.01 -0.17 0.16 0.00 0.05 -0.03 25 1 -0.11 -0.06 -0.02 -0.25 -0.22 -0.15 0.06 0.03 0.01 26 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 27 1 0.01 0.00 -0.01 -0.05 -0.08 0.14 0.00 0.01 0.00 28 1 0.00 -0.01 -0.01 0.09 0.03 0.08 -0.01 0.00 -0.01 29 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 30 1 -0.01 0.02 0.00 0.11 -0.10 -0.10 0.02 -0.06 0.01 31 1 0.01 -0.01 0.00 -0.20 0.15 -0.07 -0.01 0.04 0.02 32 1 0.02 0.01 0.00 -0.23 -0.12 0.07 -0.06 -0.04 -0.01 33 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 34 1 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.07 -0.09 -0.02 35 1 0.00 0.00 0.00 -0.07 0.01 0.01 -0.06 0.03 0.01 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 37 1 0.00 0.00 0.00 0.02 0.00 -0.04 0.28 -0.15 0.30 38 1 0.00 0.00 0.00 -0.04 0.04 0.03 0.13 -0.47 -0.17 39 1 0.00 0.00 0.00 0.04 0.03 0.05 -0.05 0.17 -0.28 40 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 41 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.00 42 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.04 85 86 87 A A A Frequencies -- 1500.0723 1502.0678 1502.7971 Red. masses -- 1.0448 1.0404 1.0604 Frc consts -- 1.3851 1.3830 1.4110 IR Inten -- 0.3401 3.1327 2.2432 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.04 -0.01 -0.01 -0.02 0.01 -0.03 -0.04 0.02 7 1 0.00 -0.04 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.02 8 1 0.00 0.00 -0.06 0.00 0.00 0.02 0.01 0.00 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.02 13 1 0.19 0.04 0.04 0.07 0.02 -0.01 0.23 0.04 0.04 14 1 0.04 0.17 -0.09 -0.02 0.00 0.00 0.06 0.22 -0.13 15 6 0.01 0.01 0.00 -0.03 0.02 -0.02 0.02 0.01 0.01 16 1 -0.01 -0.11 0.05 0.12 -0.24 -0.30 -0.06 -0.18 0.17 17 1 0.03 0.03 -0.04 0.38 -0.28 0.30 -0.03 0.14 -0.15 18 1 -0.12 -0.05 -0.05 -0.07 0.20 0.34 -0.21 -0.15 -0.20 19 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 20 1 0.02 0.06 0.05 0.01 0.04 0.04 0.05 0.15 0.17 21 1 0.04 -0.05 0.09 0.01 -0.03 0.03 0.06 -0.11 0.14 22 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 23 1 0.13 0.08 -0.17 -0.10 0.01 0.01 -0.34 0.07 -0.03 24 1 0.01 -0.31 0.14 -0.01 0.15 -0.02 -0.03 0.43 -0.02 25 1 -0.31 -0.16 -0.06 0.11 0.01 -0.03 0.27 -0.04 -0.12 26 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 27 1 -0.02 -0.03 0.02 -0.02 -0.02 0.04 -0.05 -0.06 0.11 28 1 0.05 0.00 0.07 0.02 0.02 0.03 0.07 0.05 0.10 29 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.12 0.36 -0.05 0.02 -0.03 -0.01 0.03 -0.04 -0.01 31 1 0.11 -0.26 -0.09 -0.03 0.03 -0.01 -0.04 0.03 -0.01 32 1 0.39 0.24 0.03 -0.05 -0.03 0.01 -0.06 -0.03 0.01 33 6 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 34 1 0.02 0.05 0.01 -0.06 -0.11 0.02 0.08 0.16 0.02 35 1 0.09 -0.01 -0.02 -0.06 0.02 0.03 0.18 -0.04 -0.05 36 6 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 0.01 0.00 37 1 0.03 -0.04 0.14 0.13 -0.09 0.22 -0.10 0.01 0.06 38 1 0.09 -0.18 -0.09 0.12 -0.32 -0.13 0.06 -0.02 -0.05 39 1 -0.07 -0.01 -0.15 -0.07 0.07 -0.24 -0.08 -0.10 -0.07 40 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 41 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 42 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 88 89 90 A A A Frequencies -- 1503.7609 1511.7754 1513.9993 Red. masses -- 1.0498 1.0527 1.0527 Frc consts -- 1.3987 1.4175 1.4216 IR Inten -- 4.7888 0.3278 1.7306 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.02 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.19 -0.03 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 14 1 -0.04 -0.17 0.10 -0.03 0.04 0.06 -0.01 0.02 0.02 15 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 0.02 0.20 -0.07 0.04 0.36 -0.14 0.01 0.06 -0.04 17 1 -0.07 -0.05 0.05 -0.12 -0.11 0.11 -0.01 -0.03 0.03 18 1 0.20 0.07 0.08 0.33 0.15 0.17 0.06 0.03 0.04 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 20 1 0.02 0.03 0.05 0.00 0.00 0.00 -0.07 0.01 0.05 21 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.04 0.00 0.03 22 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.02 23 1 -0.28 0.06 -0.03 0.00 0.00 0.01 -0.23 0.19 -0.26 24 1 -0.02 0.35 -0.01 0.00 0.00 -0.01 -0.02 0.11 0.17 25 1 0.21 -0.03 -0.10 0.01 0.01 0.01 -0.07 -0.25 -0.24 26 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.03 27 1 -0.07 -0.06 0.12 0.00 -0.01 0.01 0.13 0.09 -0.26 28 1 0.10 0.06 0.16 0.01 0.00 0.01 -0.18 -0.08 -0.21 29 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 30 1 -0.08 0.34 -0.08 0.00 0.02 -0.02 -0.15 -0.22 0.35 31 1 0.07 -0.24 -0.12 -0.02 -0.01 -0.02 0.37 -0.02 0.31 32 1 0.34 0.22 0.04 0.01 0.01 0.01 0.06 -0.02 -0.21 33 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 34 1 -0.06 -0.11 -0.02 0.14 0.26 0.03 -0.01 -0.02 0.00 35 1 -0.14 0.02 0.04 0.28 -0.04 -0.13 -0.02 0.00 0.01 36 6 -0.01 -0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.00 37 1 0.07 0.01 -0.11 -0.41 0.08 0.10 0.01 0.00 -0.02 38 1 -0.09 0.10 0.08 0.16 0.06 -0.12 -0.01 0.01 0.01 39 1 0.10 0.08 0.13 -0.24 -0.35 -0.18 0.01 0.01 0.01 40 1 -0.01 0.00 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 41 1 -0.01 0.01 -0.01 0.03 -0.04 0.02 0.00 0.00 0.00 42 1 0.01 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1518.8628 1520.9740 1529.6617 Red. masses -- 1.0681 1.0695 1.0803 Frc consts -- 1.4517 1.4577 1.4894 IR Inten -- 13.6315 3.4013 5.2340 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.05 0.02 0.00 0.01 0.00 0.01 0.01 -0.01 7 1 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 13 1 0.10 0.04 0.07 0.40 0.15 0.22 -0.02 -0.01 -0.01 14 1 0.00 0.12 -0.02 0.03 0.46 -0.12 0.00 -0.03 0.01 15 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 16 1 0.01 0.09 -0.04 0.02 0.24 -0.09 0.00 -0.01 0.00 17 1 -0.03 -0.03 0.03 -0.09 -0.09 0.08 0.01 0.00 0.00 18 1 0.09 0.04 0.05 0.23 0.11 0.12 0.00 0.00 0.00 19 6 -0.04 -0.01 -0.04 0.01 0.00 0.01 0.02 0.01 0.01 20 1 0.21 0.30 0.24 -0.05 -0.08 -0.07 -0.08 -0.11 -0.09 21 1 0.25 -0.24 0.28 -0.07 0.06 -0.08 -0.10 0.09 -0.09 22 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.20 -0.19 0.28 -0.03 0.04 -0.06 0.05 0.00 -0.01 24 1 0.02 -0.07 -0.19 0.00 0.00 0.04 0.00 -0.08 0.04 25 1 0.12 0.25 0.23 -0.03 -0.05 -0.04 -0.07 0.00 0.02 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.06 27 1 0.01 0.00 -0.04 -0.02 -0.01 0.04 -0.17 -0.37 0.43 28 1 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.45 -0.02 0.35 29 6 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.02 30 1 -0.13 -0.05 0.21 0.06 -0.01 -0.08 -0.08 -0.20 0.24 31 1 0.25 -0.06 0.18 -0.11 0.05 -0.06 0.23 0.02 0.23 32 1 0.12 0.05 -0.11 -0.09 -0.04 0.05 -0.01 -0.05 -0.17 33 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.06 0.07 0.06 0.01 0.02 0.01 35 1 0.00 0.00 0.01 0.10 -0.04 0.01 0.03 -0.01 0.00 36 6 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 37 1 0.07 -0.01 -0.04 0.28 -0.04 -0.12 0.00 0.00 0.00 38 1 -0.04 0.01 0.03 -0.14 0.01 0.10 0.00 0.00 0.00 39 1 0.05 0.07 0.05 0.19 0.26 0.16 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1530.4529 3000.3177 3001.6729 Red. masses -- 1.0810 1.0363 1.0359 Frc consts -- 1.4919 5.4961 5.4992 IR Inten -- 5.8143 39.5182 31.9529 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.29 0.08 0.55 0.03 0.01 0.06 7 1 0.00 0.00 0.00 0.42 0.01 -0.46 0.04 0.00 -0.05 8 1 0.00 0.00 0.00 -0.21 -0.41 0.00 -0.02 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.23 -0.09 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.28 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.00 0.02 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 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.27 0.41 0.24 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.55 -0.15 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.27 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.10 -0.11 0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.14 0.23 0.06 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.03 -0.01 0.03 0.00 0.06 -0.32 -0.01 -0.55 41 1 0.02 -0.04 0.02 0.04 0.00 -0.05 -0.39 0.03 0.45 42 1 -0.01 0.00 0.04 -0.03 0.04 0.00 0.25 -0.40 0.04 97 98 99 A A A Frequencies -- 3052.5978 3052.6941 3055.4040 Red. masses -- 1.0370 1.0368 1.0367 Frc consts -- 5.6933 5.6926 5.7020 IR Inten -- 9.1893 4.8969 7.0808 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.06 0.04 -0.02 0.11 -0.06 0.00 -0.02 0.02 14 1 -0.03 0.00 -0.01 0.04 0.00 0.02 -0.03 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 16 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.52 0.01 0.24 17 1 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.45 -0.39 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.43 -0.24 19 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 -0.02 -0.11 -0.06 -0.01 -0.04 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.08 -0.04 24 1 0.04 0.00 0.01 0.01 0.00 0.00 0.11 0.01 0.02 25 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.03 0.08 -0.07 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 28 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 29 6 0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 30 1 0.45 0.15 0.26 0.16 0.05 0.10 0.00 0.00 0.00 31 1 -0.26 -0.25 0.27 -0.09 -0.09 0.10 0.00 0.00 0.00 32 1 -0.30 0.49 -0.17 -0.11 0.18 -0.06 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.11 0.06 0.05 35 1 0.00 -0.01 0.00 0.01 0.03 0.01 -0.01 -0.07 -0.02 36 6 0.00 -0.01 0.01 0.01 0.03 -0.03 0.00 0.00 0.00 37 1 0.05 0.19 0.07 -0.13 -0.54 -0.18 0.00 0.01 0.00 38 1 -0.13 0.01 -0.15 0.36 -0.03 0.42 0.00 0.00 0.00 39 1 0.14 -0.08 -0.05 -0.38 0.21 0.15 0.01 -0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3055.4257 3061.7698 3062.8925 Red. masses -- 1.0370 1.0970 1.0965 Frc consts -- 5.7037 6.0588 6.0607 IR Inten -- 3.1334 39.6005 48.2409 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -0.09 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.36 0.07 0.61 -0.02 0.00 -0.03 7 1 -0.01 0.00 0.01 -0.50 0.00 0.49 0.02 0.00 -0.02 8 1 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.00 0.09 0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.02 -0.08 0.05 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 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 -0.43 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.58 0.04 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.16 0.43 -0.36 0.00 -0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.05 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.09 -0.08 0.09 0.01 0.01 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 35 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.39 -0.03 -0.61 41 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.46 -0.02 -0.48 42 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.13 0.02 103 104 105 A A A Frequencies -- 3063.8877 3065.6825 3070.4335 Red. masses -- 1.0618 1.0630 1.0633 Frc consts -- 5.8730 5.8861 5.9063 IR Inten -- 35.2465 33.9288 17.2470 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.04 0.02 13 1 -0.09 0.59 -0.33 0.00 0.01 0.00 -0.08 0.51 -0.28 14 1 0.25 -0.01 0.12 0.00 0.00 0.00 0.23 -0.01 0.11 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.05 0.00 0.03 0.00 0.00 0.00 -0.04 0.00 -0.02 17 1 -0.01 -0.11 -0.09 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.10 0.06 19 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.07 -0.23 0.17 0.00 0.01 -0.01 21 1 0.00 -0.02 -0.01 0.12 0.57 0.30 -0.01 -0.03 -0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.00 24 1 0.00 0.00 0.00 -0.15 -0.01 -0.03 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.02 -0.04 0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.23 0.08 0.13 0.02 0.01 0.01 28 1 0.00 0.00 0.00 -0.36 -0.30 0.37 -0.02 -0.02 0.02 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 31 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 32 1 -0.01 0.01 0.00 -0.07 0.11 -0.04 0.00 0.01 0.00 33 6 -0.04 -0.01 0.01 0.00 0.00 0.00 0.05 0.01 -0.01 34 1 0.44 -0.23 -0.20 0.01 -0.01 0.00 -0.51 0.27 0.22 35 1 0.06 0.30 0.10 0.00 0.01 0.00 -0.09 -0.39 -0.13 36 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 0.02 0.05 0.02 0.00 0.00 0.00 0.01 0.05 0.02 38 1 -0.10 0.01 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 39 1 0.04 -0.02 -0.01 0.00 0.00 0.00 0.08 -0.04 -0.03 40 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 41 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 42 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 106 107 108 A A A Frequencies -- 3072.3261 3074.9276 3076.1083 Red. masses -- 1.0645 1.0955 1.0959 Frc consts -- 5.9202 6.1026 6.1099 IR Inten -- 23.2733 41.3357 43.1072 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.01 0.13 0.01 0.27 0.02 0.00 0.04 7 1 0.00 0.00 0.00 0.22 -0.02 -0.25 0.04 0.00 -0.04 8 1 -0.01 -0.01 0.00 0.34 0.80 -0.01 0.06 0.13 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.06 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.11 0.52 0.28 0.00 0.01 0.01 0.00 0.01 0.00 22 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.11 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.26 -0.09 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.38 0.33 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.07 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.01 0.01 0.01 0.00 0.00 -0.04 0.02 0.02 35 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.02 0.00 0.03 -0.10 -0.03 -0.20 41 1 0.00 0.00 0.00 0.05 0.00 -0.05 -0.28 -0.01 0.32 42 1 0.00 -0.01 0.00 0.07 -0.12 0.01 -0.40 0.75 -0.07 109 110 111 A A A Frequencies -- 3113.2386 3117.5920 3122.2016 Red. masses -- 1.1049 1.1024 1.1027 Frc consts -- 6.3095 6.3130 6.3332 IR Inten -- 4.5103 8.4883 17.0881 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 20 1 0.00 0.00 0.00 0.03 -0.08 0.06 -0.09 0.27 -0.22 21 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 0.18 0.10 22 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.06 0.04 -0.04 23 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.08 -0.05 24 1 0.00 0.00 0.00 -0.13 -0.01 -0.02 0.56 0.05 0.09 25 1 0.00 0.00 0.00 -0.04 0.10 -0.09 0.17 -0.49 0.42 26 6 0.00 0.00 0.00 0.04 0.02 0.00 0.01 0.00 0.00 27 1 0.00 0.00 0.00 -0.30 -0.11 -0.18 -0.04 -0.02 -0.03 28 1 0.00 0.00 0.00 -0.13 -0.11 0.14 -0.04 -0.04 0.04 29 6 0.00 0.00 0.00 -0.07 0.02 -0.04 -0.02 0.00 -0.01 30 1 -0.01 0.00 0.00 0.54 0.20 0.33 0.13 0.05 0.08 31 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.27 -0.46 0.15 0.06 -0.11 0.04 33 6 0.02 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.36 0.18 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 35 1 0.14 0.58 0.19 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.11 -0.45 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.23 0.03 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.20 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3123.5717 3127.0005 3132.3457 Red. masses -- 1.1025 1.1022 1.1003 Frc consts -- 6.3377 6.3497 6.3607 IR Inten -- 12.6901 24.7403 12.4485 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.16 -0.09 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 -0.31 0.01 -0.14 0.03 0.00 0.02 -0.02 0.00 -0.01 15 6 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.63 0.01 0.28 0.02 0.00 0.01 -0.01 0.00 0.00 17 1 0.01 0.45 0.39 0.00 0.01 0.00 0.00 -0.02 -0.02 18 1 0.00 -0.07 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.02 27 1 0.00 0.00 0.00 0.01 0.00 0.01 0.56 0.20 0.34 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.11 -0.14 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.04 0.05 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.27 0.30 32 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.23 -0.37 0.12 33 6 0.00 0.01 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 34 1 0.05 -0.02 -0.02 -0.18 0.09 0.08 0.00 0.00 0.00 35 1 -0.01 -0.05 -0.01 0.11 0.46 0.15 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 0.00 0.00 0.00 37 1 0.01 0.04 0.01 0.10 0.44 0.14 0.00 -0.01 0.00 38 1 0.01 0.00 0.01 0.42 -0.05 0.49 -0.01 0.00 -0.01 39 1 -0.02 0.01 0.01 0.19 -0.11 -0.09 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3134.1219 3134.5573 3144.3469 Red. masses -- 1.1002 1.1002 1.1048 Frc consts -- 6.3672 6.3688 6.4358 IR Inten -- 12.7908 10.1416 12.3597 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.01 -0.08 0.04 0.00 0.00 0.00 0.00 -0.03 0.02 14 1 0.45 -0.01 0.20 -0.01 0.00 0.00 0.12 0.00 0.05 15 6 0.01 -0.08 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 16 1 -0.07 -0.02 -0.03 0.00 0.00 0.00 0.06 0.00 0.02 17 1 0.02 0.36 0.33 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.12 0.60 -0.35 0.00 -0.01 0.01 0.01 -0.07 0.04 19 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.14 -0.45 0.36 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 -0.14 -0.08 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.04 -0.03 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.10 0.53 0.26 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.49 0.03 0.08 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.01 0.00 0.01 28 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 31 1 -0.01 -0.01 0.01 0.03 0.03 -0.03 0.01 0.01 -0.01 32 1 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.10 0.09 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.24 0.08 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.01 37 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 0.34 0.11 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.01 -0.21 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.66 0.35 0.27 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3147.0675 3149.7577 3150.1702 Red. masses -- 1.1048 1.1057 1.1050 Frc consts -- 6.4469 6.4630 6.4608 IR Inten -- 13.4034 23.3214 27.7317 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.03 13 1 0.00 0.02 -0.01 0.01 -0.11 0.06 0.03 -0.25 0.15 14 1 -0.04 0.00 -0.02 0.25 -0.01 0.11 0.58 -0.01 0.25 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.03 16 1 -0.03 0.00 -0.01 0.15 0.01 0.06 0.34 0.01 0.14 17 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 18 1 -0.01 0.04 -0.02 0.03 -0.17 0.09 0.06 -0.37 0.21 19 6 0.00 -0.03 0.01 0.01 -0.05 0.01 0.00 0.02 -0.01 20 1 -0.07 0.22 -0.18 -0.11 0.35 -0.28 0.04 -0.14 0.11 21 1 0.02 0.12 0.07 0.04 0.23 0.13 -0.02 -0.09 -0.05 22 6 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.00 0.02 0.00 23 1 0.06 0.29 0.14 0.09 0.42 0.21 -0.03 -0.16 -0.08 24 1 0.06 0.00 0.01 0.08 0.00 0.01 -0.03 0.00 -0.01 25 1 -0.06 0.15 -0.13 -0.09 0.24 -0.22 0.04 -0.09 0.08 26 6 0.04 0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 27 1 -0.31 -0.11 -0.19 0.17 0.06 0.11 -0.10 -0.04 -0.06 28 1 -0.13 -0.11 0.14 0.09 0.07 -0.10 -0.05 -0.04 0.05 29 6 0.05 0.04 -0.02 -0.02 -0.02 0.01 0.02 0.01 -0.01 30 1 -0.29 -0.10 -0.18 0.16 0.06 0.10 -0.10 -0.03 -0.06 31 1 -0.35 -0.33 0.38 0.17 0.16 -0.18 -0.11 -0.10 0.12 32 1 0.08 -0.11 0.04 -0.03 0.04 -0.02 0.02 -0.03 0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 -0.01 0.01 0.00 0.03 -0.01 -0.01 0.05 -0.03 -0.02 35 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 1 0.00 0.02 0.01 -0.01 -0.03 -0.01 -0.02 -0.06 -0.02 38 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.02 39 1 -0.03 0.01 0.01 0.04 -0.02 -0.02 0.09 -0.05 -0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 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 12 and mass 23.98505 Atom 2 has atomic number 12 and mass 23.98505 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Molecular mass: 296.10108 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4018.769179030.929249936.99321 X 1.00000 -0.00166 -0.00056 Y 0.00166 0.99998 -0.00586 Z 0.00057 0.00586 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02155 0.00959 0.00872 Rotational constants (GHZ): 0.44908 0.19984 0.18162 Zero-point vibrational energy 922647.5 (Joules/Mol) 220.51804 (Kcal/Mol) Warning -- explicit consideration of 44 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.05 30.86 35.73 49.60 68.07 (Kelvin) 76.44 83.66 97.50 104.88 110.21 113.27 121.72 127.88 148.09 150.19 163.19 183.80 194.47 207.41 218.18 227.92 271.68 314.01 315.14 321.35 353.53 364.52 382.00 389.65 407.91 413.01 436.92 469.21 469.89 664.31 665.88 701.29 706.55 798.20 813.23 828.20 837.04 851.41 859.98 1132.75 1136.91 1158.12 1164.67 1216.60 1216.84 1317.99 1319.19 1454.00 1455.60 1534.33 1535.49 1600.68 1601.29 1602.98 1604.84 1697.41 1699.28 1746.02 1748.28 1766.22 1768.98 1897.83 1898.60 1960.25 1961.98 2003.50 2004.53 2039.32 2042.65 2062.92 2063.58 2065.15 2066.29 2119.96 2123.69 2130.25 2134.61 2157.12 2157.95 2158.27 2161.14 2162.19 2163.57 2175.10 2178.30 2185.30 2188.34 2200.84 2201.98 4316.78 4318.73 4392.00 4392.14 4396.04 4396.07 4405.20 4406.81 4408.25 4410.83 4417.66 4420.39 4424.13 4425.83 4479.25 4485.51 4492.15 4494.12 4499.05 4506.74 4509.30 4509.92 4524.01 4527.92 4531.79 4532.39 Zero-point correction= 0.351418 (Hartree/Particle) Thermal correction to Energy= 0.379584 Thermal correction to Enthalpy= 0.380529 Thermal correction to Gibbs Free Energy= 0.288182 Sum of electronic and zero-point Energies= -578.652503 Sum of electronic and thermal Energies= -578.624336 Sum of electronic and thermal Enthalpies= -578.623392 Sum of electronic and thermal Free Energies= -578.715739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 238.193 92.126 194.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.954 Rotational 0.889 2.981 34.244 Vibrational 236.415 86.165 117.163 Vibration 1 0.593 1.986 7.075 Vibration 2 0.593 1.985 6.495 Vibration 3 0.593 1.985 6.205 Vibration 4 0.594 1.983 5.554 Vibration 5 0.595 1.979 4.927 Vibration 6 0.596 1.976 4.697 Vibration 7 0.596 1.974 4.519 Vibration 8 0.598 1.970 4.217 Vibration 9 0.599 1.967 4.074 Vibration 10 0.599 1.965 3.976 Vibration 11 0.600 1.963 3.922 Vibration 12 0.601 1.960 3.781 Vibration 13 0.602 1.957 3.684 Vibration 14 0.605 1.947 3.398 Vibration 15 0.605 1.946 3.371 Vibration 16 0.607 1.938 3.210 Vibration 17 0.611 1.925 2.980 Vibration 18 0.613 1.918 2.871 Vibration 19 0.616 1.909 2.748 Vibration 20 0.619 1.901 2.652 Vibration 21 0.621 1.893 2.569 Vibration 22 0.633 1.855 2.239 Vibration 23 0.646 1.813 1.974 Vibration 24 0.647 1.812 1.967 Vibration 25 0.649 1.806 1.932 Vibration 26 0.660 1.770 1.761 Vibration 27 0.665 1.757 1.707 Vibration 28 0.671 1.736 1.625 Vibration 29 0.675 1.727 1.591 Vibration 30 0.682 1.704 1.512 Vibration 31 0.684 1.698 1.491 Vibration 32 0.695 1.667 1.397 Vibration 33 0.710 1.623 1.279 Vibration 34 0.710 1.622 1.277 Vibration 35 0.819 1.335 0.761 Vibration 36 0.820 1.333 0.758 Vibration 37 0.843 1.278 0.690 Vibration 38 0.847 1.270 0.681 Vibration 39 0.910 1.129 0.534 Vibration 40 0.921 1.107 0.514 Vibration 41 0.932 1.084 0.494 Vibration 42 0.939 1.071 0.482 Vibration 43 0.949 1.049 0.464 Vibration 44 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.279138-132 -132.554182 -305.217283 Total V=0 0.122031D+30 29.086471 66.974074 Vib (Bot) 0.205030-147 -147.688183 -340.064610 Vib (Bot) 1 0.129335D+02 1.111717 2.559822 Vib (Bot) 2 0.965604D+01 0.984799 2.267584 Vib (Bot) 3 0.834052D+01 0.921193 2.121126 Vib (Bot) 4 0.600409D+01 0.778447 1.792441 Vib (Bot) 5 0.437054D+01 0.640535 1.474887 Vib (Bot) 6 0.388964D+01 0.589909 1.358316 Vib (Bot) 7 0.355232D+01 0.550512 1.267601 Vib (Bot) 8 0.304448D+01 0.483514 1.113331 Vib (Bot) 9 0.282816D+01 0.451504 1.039626 Vib (Bot) 10 0.269002D+01 0.429756 0.989549 Vib (Bot) 11 0.261634D+01 0.417693 0.961775 Vib (Bot) 12 0.243252D+01 0.386056 0.888927 Vib (Bot) 13 0.231362D+01 0.364292 0.838814 Vib (Bot) 14 0.199280D+01 0.299464 0.689540 Vib (Bot) 15 0.196425D+01 0.293198 0.675112 Vib (Bot) 16 0.180443D+01 0.256340 0.590244 Vib (Bot) 17 0.159675D+01 0.203238 0.467973 Vib (Bot) 18 0.150631D+01 0.177915 0.409664 Vib (Bot) 19 0.140893D+01 0.148890 0.342832 Vib (Bot) 20 0.133650D+01 0.125968 0.290052 Vib (Bot) 21 0.127681D+01 0.106125 0.244363 Vib (Bot) 22 0.106035D+01 0.025451 0.058603 Vib (Bot) 23 0.906984D+00 -0.042400 -0.097630 Vib (Bot) 24 0.903448D+00 -0.044097 -0.101537 Vib (Bot) 25 0.884359D+00 -0.053371 -0.122892 Vib (Bot) 26 0.795906D+00 -0.099138 -0.228274 Vib (Bot) 27 0.769112D+00 -0.114010 -0.262519 Vib (Bot) 28 0.729552D+00 -0.136944 -0.315324 Vib (Bot) 29 0.713321D+00 -0.146715 -0.337824 Vib (Bot) 30 0.676880D+00 -0.169488 -0.390261 Vib (Bot) 31 0.667248D+00 -0.175713 -0.404593 Vib (Bot) 32 0.624955D+00 -0.204151 -0.470075 Vib (Bot) 33 0.574305D+00 -0.240858 -0.554595 Vib (Bot) 34 0.573310D+00 -0.241610 -0.556328 Vib (Bot) 35 0.367852D+00 -0.434327 -1.000075 Vib (Bot) 36 0.366658D+00 -0.435738 -1.003324 Vib (Bot) 37 0.340933D+00 -0.467331 -1.076070 Vib (Bot) 38 0.337318D+00 -0.471960 -1.086728 Vib (Bot) 39 0.281578D+00 -0.550401 -1.267345 Vib (Bot) 40 0.273575D+00 -0.562923 -1.296178 Vib (Bot) 41 0.265883D+00 -0.575309 -1.324698 Vib (Bot) 42 0.261461D+00 -0.582593 -1.341469 Vib (Bot) 43 0.254468D+00 -0.594366 -1.368578 Vib (Bot) 44 0.250402D+00 -0.601363 -1.384689 Vib (V=0) 0.896332D+14 13.952469 32.126747 Vib (V=0) 1 0.134432D+02 1.128502 2.598472 Vib (V=0) 2 0.101690D+02 1.007277 2.319342 Vib (V=0) 3 0.885550D+01 0.947213 2.181038 Vib (V=0) 4 0.652487D+01 0.814572 1.875621 Vib (V=0) 5 0.489905D+01 0.690112 1.589041 Vib (V=0) 6 0.442164D+01 0.645584 1.486512 Vib (V=0) 7 0.408734D+01 0.611440 1.407894 Vib (V=0) 8 0.358527D+01 0.554522 1.276833 Vib (V=0) 9 0.337202D+01 0.527890 1.215511 Vib (V=0) 10 0.323610D+01 0.510021 1.174367 Vib (V=0) 11 0.316368D+01 0.500193 1.151737 Vib (V=0) 12 0.298337D+01 0.474708 1.093055 Vib (V=0) 13 0.286703D+01 0.457433 1.053278 Vib (V=0) 14 0.255457D+01 0.407317 0.937883 Vib (V=0) 15 0.252689D+01 0.402587 0.926990 Vib (V=0) 16 0.237242D+01 0.375192 0.863911 Vib (V=0) 17 0.217321D+01 0.337101 0.776205 Vib (V=0) 18 0.208713D+01 0.319549 0.735789 Vib (V=0) 19 0.199502D+01 0.299948 0.690655 Vib (V=0) 20 0.192696D+01 0.284874 0.655946 Vib (V=0) 21 0.187122D+01 0.272124 0.626589 Vib (V=0) 22 0.167233D+01 0.223321 0.514216 Vib (V=0) 23 0.153567D+01 0.186299 0.428969 Vib (V=0) 24 0.153258D+01 0.185423 0.426952 Vib (V=0) 25 0.151592D+01 0.180676 0.416022 Vib (V=0) 26 0.143993D+01 0.158341 0.364594 Vib (V=0) 27 0.141735D+01 0.151478 0.348790 Vib (V=0) 28 0.138445D+01 0.141276 0.325301 Vib (V=0) 29 0.137111D+01 0.137071 0.315618 Vib (V=0) 30 0.134153D+01 0.127599 0.293808 Vib (V=0) 31 0.133380D+01 0.125090 0.288031 Vib (V=0) 32 0.130036D+01 0.114062 0.262638 Vib (V=0) 33 0.126146D+01 0.100875 0.232272 Vib (V=0) 34 0.126071D+01 0.100616 0.231678 Vib (V=0) 35 0.112074D+01 0.049504 0.113987 Vib (V=0) 36 0.112003D+01 0.049230 0.113356 Vib (V=0) 37 0.110517D+01 0.043430 0.100002 Vib (V=0) 38 0.110314D+01 0.042633 0.098165 Vib (V=0) 39 0.107383D+01 0.030937 0.071236 Vib (V=0) 40 0.106995D+01 0.029364 0.067612 Vib (V=0) 41 0.106630D+01 0.027879 0.064193 Vib (V=0) 42 0.106424D+01 0.027038 0.062257 Vib (V=0) 43 0.106103D+01 0.025727 0.059240 Vib (V=0) 44 0.105920D+01 0.024977 0.057511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.200270D+09 8.301615 19.115175 Rotational 0.679809D+07 6.832387 15.732152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000003588 -0.000002014 -0.000000755 2 12 0.000014095 -0.000004940 0.000006821 3 17 -0.000005928 -0.000000029 0.000001919 4 17 -0.000007379 -0.000001032 -0.000001905 5 6 -0.000006525 0.000001854 -0.000000038 6 1 0.000000197 0.000002092 0.000001504 7 1 0.000000653 -0.000001291 0.000002948 8 1 0.000002115 0.000002024 0.000003220 9 6 -0.000004305 -0.000003490 0.000006091 10 8 0.000009383 0.000001909 -0.000005651 11 8 -0.000017322 0.000005498 -0.000005593 12 6 0.000000042 -0.000000109 -0.000003992 13 1 0.000001143 0.000000614 -0.000001792 14 1 0.000000075 0.000000411 -0.000000791 15 6 0.000000251 -0.000000901 -0.000001505 16 1 0.000000346 -0.000000048 -0.000001219 17 1 0.000000367 0.000001539 -0.000001035 18 1 0.000000619 0.000000723 -0.000000535 19 6 0.000014824 0.000001223 0.000002947 20 1 -0.000000978 0.000000355 0.000000624 21 1 -0.000001046 0.000000684 0.000000862 22 6 -0.000003438 0.000000772 -0.000000933 23 1 0.000000302 -0.000000232 0.000001202 24 1 0.000000869 0.000000344 0.000000742 25 1 0.000000043 -0.000000108 -0.000000037 26 6 0.000003904 -0.000001008 0.000000815 27 1 -0.000000708 -0.000000443 -0.000000379 28 1 -0.000000701 0.000000997 0.000000078 29 6 0.000000285 0.000000750 -0.000002333 30 1 0.000000946 0.000001163 -0.000001003 31 1 0.000000598 0.000001098 -0.000000161 32 1 0.000000797 0.000000725 -0.000001474 33 6 -0.000007767 -0.000000131 0.000004283 34 1 0.000001685 -0.000001928 -0.000000297 35 1 0.000000793 -0.000002033 0.000000247 36 6 -0.000001560 0.000003425 0.000000218 37 1 0.000000657 -0.000002327 -0.000001015 38 1 -0.000000329 -0.000002637 -0.000000803 39 1 -0.000000681 -0.000004008 -0.000000760 40 1 -0.000001225 0.000001714 -0.000000818 41 1 0.000000327 -0.000001140 -0.000000258 42 1 0.000000987 -0.000000064 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017322 RMS 0.000003426 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010407 RMS 0.000001673 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00030 0.00115 0.00162 0.00197 Eigenvalues --- 0.00220 0.00261 0.00272 0.00277 0.00286 Eigenvalues --- 0.00361 0.00413 0.00430 0.00462 0.00539 Eigenvalues --- 0.00840 0.00912 0.01127 0.01432 0.01858 Eigenvalues --- 0.01953 0.02430 0.02625 0.02665 0.02756 Eigenvalues --- 0.02868 0.03382 0.03724 0.03871 0.04250 Eigenvalues --- 0.04323 0.04381 0.04388 0.04410 0.04453 Eigenvalues --- 0.04484 0.04511 0.04525 0.04538 0.04577 Eigenvalues --- 0.04596 0.04742 0.04920 0.05093 0.05200 Eigenvalues --- 0.05219 0.05432 0.05457 0.05738 0.06181 Eigenvalues --- 0.07836 0.08073 0.08153 0.08165 0.08214 Eigenvalues --- 0.08565 0.08612 0.08633 0.08677 0.08756 Eigenvalues --- 0.08855 0.09337 0.11304 0.11443 0.11951 Eigenvalues --- 0.12053 0.12210 0.12234 0.12583 0.12595 Eigenvalues --- 0.12633 0.12648 0.13347 0.13392 0.13456 Eigenvalues --- 0.13508 0.16198 0.16207 0.16488 0.16523 Eigenvalues --- 0.18496 0.19076 0.23517 0.23711 0.24691 Eigenvalues --- 0.24708 0.28514 0.28533 0.29043 0.29075 Eigenvalues --- 0.31760 0.31813 0.32649 0.32675 0.32858 Eigenvalues --- 0.32900 0.33434 0.33550 0.33625 0.33631 Eigenvalues --- 0.33644 0.33785 0.33902 0.33946 0.33976 Eigenvalues --- 0.33980 0.34041 0.34066 0.34186 0.34214 Eigenvalues --- 0.34221 0.34258 0.34784 0.34820 0.34836 Eigenvalues --- 0.34851 0.35523 0.35567 0.36000 0.36152 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091768 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76611 0.00000 0.00000 0.00009 0.00009 4.76620 R2 4.73466 0.00000 0.00000 0.00010 0.00010 4.73476 R3 3.96359 0.00000 0.00000 -0.00001 -0.00001 3.96358 R4 3.93720 0.00000 0.00000 0.00004 0.00004 3.93725 R5 4.73808 0.00000 0.00000 -0.00007 -0.00007 4.73802 R6 4.77453 -0.00001 0.00000 -0.00021 -0.00021 4.77432 R7 3.96450 0.00000 0.00000 0.00001 0.00001 3.96450 R8 3.92388 0.00001 0.00000 0.00016 0.00016 3.92404 R9 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 R10 2.07870 0.00000 0.00000 -0.00001 -0.00001 2.07869 R11 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R12 2.07877 0.00000 0.00000 0.00001 0.00001 2.07879 R13 2.07827 0.00000 0.00000 -0.00001 -0.00001 2.07827 R14 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07593 R15 2.74011 0.00000 0.00000 0.00000 0.00000 2.74012 R16 2.74306 -0.00001 0.00000 -0.00004 -0.00004 2.74302 R17 2.74376 -0.00001 0.00000 -0.00006 -0.00006 2.74371 R18 2.73917 0.00000 0.00000 0.00001 0.00001 2.73918 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06286 0.00000 0.00000 0.00000 0.00000 2.06285 R21 2.87504 0.00000 0.00000 0.00000 0.00000 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R26 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R27 2.87403 0.00000 0.00000 0.00002 0.00002 2.87405 R28 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R29 2.06943 0.00000 0.00000 0.00000 0.00000 2.06942 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06438 0.00000 0.00000 0.00000 0.00000 2.06437 R32 2.07008 0.00000 0.00000 0.00000 0.00000 2.07009 R33 2.87581 0.00000 0.00000 0.00000 0.00000 2.87581 R34 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R37 2.06975 0.00000 0.00000 0.00001 0.00001 2.06976 R38 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R39 2.87486 0.00000 0.00000 0.00000 0.00000 2.87487 R40 2.06864 0.00000 0.00000 -0.00001 -0.00001 2.06864 R41 2.06946 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06611 0.00000 0.00000 0.00001 0.00001 2.06612 A1 1.51112 0.00000 0.00000 -0.00005 -0.00005 1.51106 A2 2.14621 0.00000 0.00000 -0.00017 -0.00017 2.14603 A3 1.77998 0.00000 0.00000 0.00016 0.00016 1.78013 A4 2.25373 0.00000 0.00000 0.00012 0.00012 2.25385 A5 1.72112 0.00000 0.00000 -0.00001 -0.00001 1.72111 A6 1.95271 0.00000 0.00000 -0.00001 -0.00001 1.95271 A7 1.50877 0.00000 0.00000 0.00004 0.00004 1.50881 A8 2.23167 0.00000 0.00000 0.00004 0.00004 2.23171 A9 1.74229 0.00000 0.00000 -0.00015 -0.00015 1.74214 A10 2.16912 0.00000 0.00000 -0.00015 -0.00015 2.16897 A11 1.80271 0.00000 0.00000 0.00029 0.00029 1.80299 A12 1.92295 0.00000 0.00000 -0.00002 -0.00002 1.92293 A13 1.58786 0.00000 0.00000 -0.00004 -0.00004 1.58782 A14 1.58678 0.00000 0.00000 -0.00001 -0.00001 1.58677 A15 1.97834 0.00000 0.00000 0.00007 0.00007 1.97841 A16 1.97979 0.00000 0.00000 0.00003 0.00003 1.97982 A17 1.95239 0.00000 0.00000 -0.00012 -0.00012 1.95227 A18 1.85589 0.00000 0.00000 0.00002 0.00002 1.85591 A19 1.84227 0.00000 0.00000 -0.00002 -0.00002 1.84224 A20 1.84406 0.00000 0.00000 0.00002 0.00002 1.84409 A21 1.97932 -0.00001 0.00000 -0.00016 -0.00016 1.97916 A22 1.96961 0.00000 0.00000 0.00009 0.00009 1.96970 A23 1.95921 0.00000 0.00000 0.00006 0.00006 1.95927 A24 1.85328 0.00000 0.00000 -0.00001 -0.00001 1.85327 A25 1.84289 0.00000 0.00000 -0.00001 -0.00001 1.84288 A26 1.84893 0.00000 0.00000 0.00002 0.00002 1.84896 A27 2.21468 0.00000 0.00000 0.00002 0.00002 2.21469 A28 2.04290 0.00000 0.00000 0.00005 0.00005 2.04295 A29 2.01649 0.00000 0.00000 -0.00002 -0.00002 2.01647 A30 2.07273 0.00000 0.00000 0.00003 0.00003 2.07276 A31 2.19316 0.00000 0.00000 -0.00003 -0.00003 2.19313 A32 2.01656 0.00000 0.00000 0.00002 0.00002 2.01657 A33 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A34 1.83947 0.00000 0.00000 0.00002 0.00002 1.83949 A35 1.95317 0.00000 0.00000 -0.00002 -0.00002 1.95314 A36 1.89284 0.00000 0.00000 0.00000 0.00000 1.89284 A37 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A38 1.93387 0.00000 0.00000 0.00000 0.00000 1.93388 A39 1.95393 0.00000 0.00000 -0.00001 -0.00001 1.95392 A40 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A41 1.93184 0.00000 0.00000 0.00000 0.00000 1.93184 A42 1.88299 0.00000 0.00000 0.00000 0.00000 1.88300 A43 1.89433 0.00000 0.00000 0.00000 0.00000 1.89434 A44 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A45 1.83839 0.00000 0.00000 0.00002 0.00002 1.83841 A46 1.89104 0.00000 0.00000 0.00004 0.00004 1.89108 A47 1.95351 0.00000 0.00000 -0.00001 -0.00001 1.95350 A48 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88993 A49 1.93316 0.00000 0.00000 -0.00003 -0.00003 1.93312 A50 1.95306 0.00000 0.00000 0.00000 0.00000 1.95306 A51 1.92878 0.00000 0.00000 -0.00003 -0.00003 1.92875 A52 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A53 1.95531 0.00000 0.00000 0.00001 0.00001 1.95531 A54 1.88934 0.00000 0.00000 0.00001 0.00001 1.88935 A55 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A56 1.88155 0.00000 0.00000 0.00001 0.00001 1.88156 A57 1.83594 0.00000 0.00000 -0.00002 -0.00002 1.83592 A58 1.89372 0.00000 0.00000 -0.00001 -0.00001 1.89371 A59 1.95043 0.00000 0.00000 0.00002 0.00002 1.95045 A60 1.88013 0.00000 0.00000 0.00002 0.00002 1.88015 A61 1.94728 0.00000 0.00000 0.00001 0.00001 1.94729 A62 1.95115 0.00000 0.00000 -0.00003 -0.00003 1.95112 A63 1.95328 0.00000 0.00000 0.00001 0.00001 1.95329 A64 1.92710 0.00000 0.00000 0.00002 0.00002 1.92712 A65 1.91261 0.00000 0.00000 -0.00001 -0.00001 1.91260 A66 1.89288 0.00000 0.00000 -0.00002 -0.00002 1.89286 A67 1.87809 0.00000 0.00000 0.00000 0.00000 1.87809 A68 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A69 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A70 1.83961 0.00000 0.00000 0.00000 0.00000 1.83961 A71 1.94932 0.00000 0.00000 0.00000 0.00000 1.94932 A72 1.87669 0.00000 0.00000 -0.00001 -0.00001 1.87668 A73 1.95520 0.00000 0.00000 0.00001 0.00001 1.95521 A74 1.94320 0.00000 0.00000 0.00000 0.00000 1.94320 A75 1.94936 0.00000 0.00000 0.00000 0.00000 1.94936 A76 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A77 1.93052 0.00000 0.00000 -0.00001 -0.00001 1.93051 A78 1.88044 0.00000 0.00000 0.00001 0.00001 1.88045 A79 1.89484 0.00000 0.00000 0.00001 0.00001 1.89485 A80 1.89456 0.00000 0.00000 -0.00001 -0.00001 1.89455 D1 -0.29702 0.00000 0.00000 -0.00010 -0.00010 -0.29712 D2 2.07010 0.00000 0.00000 -0.00009 -0.00009 2.07001 D3 -2.00896 0.00000 0.00000 -0.00008 -0.00008 -2.00904 D4 0.29468 0.00000 0.00000 0.00011 0.00011 0.29479 D5 -1.98918 0.00000 0.00000 0.00034 0.00034 -1.98885 D6 2.06821 0.00000 0.00000 0.00026 0.00026 2.06847 D7 1.05701 0.00000 0.00000 0.00078 0.00078 1.05779 D8 -3.11786 0.00000 0.00000 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File lengths (MBytes): RWF= 487 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 22:03:51 2013.