Gaussian 09 GINC-KIMIK2072 CBGUSER 000264690 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 346.17859999999985 0 1 AuxInfo=1/0/N:13,9,10,11,12,17,18,15,16,8,19,14,7,1,6,4,5,2,3/E:(2,3,4)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1,18.3/rA:39BrS3SO1O1N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s2;s2;s7;s7;s7;s8;s12;s3;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28796.inp" -scrdir="/scratch/" chk=000264690.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 79 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 6 7 8 4 5 6 14 9 10 11 12 20 21 22 23 24 25 26 27 28 29 30 13 31 32 33 34 35 15 16 17 36 18 37 19 38 19 39 1.9155 1.6021 1.8675 1.8231 1.4631 1.4655 1.6594 1.739 1.5161 1.5258 1.5231 1.5226 1.1057 1.1193 1.1115 1.0966 1.0981 1.0971 1.0966 1.1002 1.0962 1.103 1.0979 1.5289 1.111 1.109 1.0957 1.0977 1.0959 1.3966 1.3967 1.4 1.0959 1.3999 1.0965 1.3961 1.0902 1.3961 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 7 4 4 4 5 5 6 2 2 2 2 9 9 10 2 2 2 12 12 20 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 13 13 31 12 12 12 33 33 34 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 2 3 3 3 3 3 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 5 6 14 6 14 14 3 9 10 11 10 11 11 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 110.5907 108.6476 101.7841 116.2799 109.9377 108.859 107.8054 109.5705 103.6412 132.6726 111.7988 104.5723 104.791 112.1738 111.4334 111.6375 107.8653 112.4906 109.8778 111.799 110.8949 103.9135 112.3864 113.588 111.345 107.1949 105.0861 106.7043 112.7507 112.8565 110.265 108.0426 106.2855 106.227 113.0977 111.7366 111.0257 107.1965 107.1876 106.227 111.1362 110.2233 110.8402 109.1464 109.3315 106.0204 111.8973 111.4812 111.2119 107.1268 107.553 107.3281 119.7657 119.6694 120.5649 120.0339 120.2865 119.6771 120.0436 120.2076 119.746 118.705 120.1803 121.1147 118.6974 120.1803 121.1223 119.0203 119.0252 121.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 8 6 6 6 8 8 8 6 6 6 7 7 7 4 5 14 4 4 5 5 6 6 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 20 20 20 21 21 21 8 8 8 31 31 31 32 32 32 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 3 9 10 11 9 10 11 12 20 21 12 20 21 2 2 2 15 16 15 16 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 17 -68.6615 42.2563 63.4384 -174.963 -57.4023 -51.8578 69.7408 -172.6984 127.8697 -108.3691 6.8722 -115.4143 8.3469 123.5882 75.8847 -51.7903 -167.8925 -156.6979 23.389 -28.5282 151.5587 86.3209 -93.5923 -65.6797 56.239 176.7279 177.2154 -60.8658 59.623 51.2172 173.136 -66.3751 55.0492 -67.7187 173.6679 176.4005 53.6326 -64.9808 -57.7125 179.5196 60.9062 -55.7963 65.2716 -176.3339 -176.8783 -55.8103 62.5842 56.8283 177.8963 -63.7092 179.8395 -59.0185 58.0421 55.6607 176.8026 -66.1368 -59.8 61.3419 178.4025 -61.1152 58.8355 178.576 177.1131 -62.9362 56.8043 61.5571 -178.4922 -58.7517 -179.7025 0.8836 0.2098 -179.2041 179.6945 -0.9201 -0.2179 179.1675 0.023 -179.9343 179.4406 -0.5168 -0.0072 179.9358 -179.3955 0.5475 179.8549 -0.2536 -0.1882 179.7033 -179.8628 0.2457 0.1948 -179.6967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 62923 LenC2= 11516 LenP2D= 34853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 7.83D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00293 0.00365 0.00406 0.00442 0.00526 0.00570 0.00947 0.01776 0.01923 0.02103 0.02106 0.02114 0.02118 0.02122 0.02133 0.02140 0.02153 0.03575 0.03786 0.04013 0.04710 0.04949 0.05031 0.05312 0.05321 0.05485 0.05488 0.05645 0.05775 0.05823 0.05863 0.06011 0.06671 0.07316 0.07937 0.08836 0.11741 0.11865 0.12264 0.12738 0.14469 0.15131 0.15608 0.15711 0.15884 0.15934 0.15982 0.15994 0.15995 0.15998 0.16000 0.16001 0.16004 0.16028 0.16052 0.16136 0.16189 0.16435 0.16549 0.16655 0.17742 0.17813 0.20486 0.21744 0.21996 0.22261 0.22734 0.23099 0.23359 0.23951 0.24266 0.24762 0.25000 0.26094 0.29404 0.29566 0.29818 0.30560 0.30815 0.31329 0.32453 0.32694 0.32900 0.33339 0.33513 0.33601 0.33754 0.33924 0.33972 0.33989 0.34050 0.34065 0.34115 0.34136 0.34178 0.34205 0.34286 0.34787 0.34798 0.35156 0.39139 0.41835 0.42103 0.45525 0.46073 0.46231 0.47824 0.50706 0.63919 0.89324 RFO step: Lambda=-4.28433148D-08. 1 2 3 0.00167359 0.00000129 0.00000000 0.00000074 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.70689 3.37960 3.86811 3.67102 3.11178 3.11653 3.55350 3.56043 2.89652 2.91008 2.89969 2.89647 2.08685 2.08160 2.08617 2.08555 2.09496 2.08639 2.08911 2.09213 2.08733 2.08489 2.09283 2.92359 2.08857 2.09108 2.09037 2.08754 2.08772 2.65169 2.65175 2.67119 2.06833 2.67146 2.06796 2.66807 2.06594 2.66785 2.06584 1.99020 1.89912 1.80070 2.03974 1.97924 1.87044 1.96682 1.88195 1.68499 1.99200 1.93441 1.78746 1.80513 1.97787 1.96561 1.97652 1.90646 1.82165 1.85589 1.97422 1.94218 1.95505 1.94535 1.96771 1.88218 1.91770 1.87539 1.87130 1.95378 1.96171 1.89132 1.89868 1.88285 1.87211 1.95652 1.93367 1.89133 1.90406 1.88636 1.89013 1.92078 1.90029 1.92995 1.90676 1.92649 1.87879 1.95079 1.92704 1.92622 1.89119 1.88107 1.88559 2.06304 2.06579 2.15402 2.06496 2.10031 2.11761 2.06444 2.10100 2.11748 2.07512 2.10212 2.10595 2.07556 2.10161 2.10602 2.07556 2.07542 2.13218 -1.07242 0.92684 1.40686 -2.76157 -0.70371 -0.64977 1.46499 -2.76034 1.10202 -3.06515 -0.99558 -3.06170 -0.94569 1.12389 1.32913 -1.03788 -3.00060 -2.64428 0.47014 -0.43468 2.67973 1.59701 -1.57176 -1.09831 1.06794 3.13038 -3.09656 -0.93031 1.13214 0.91443 3.08068 -1.14006 1.01015 -1.13293 3.08446 3.09474 0.95165 -1.11414 -0.92175 -3.06483 1.15256 -0.96134 1.17024 -3.04164 -3.05065 -0.91907 1.15224 0.95966 3.09123 -1.12065 -3.01381 -0.92434 1.13643 1.24881 -2.94491 -0.88414 -0.97004 1.11943 -3.10299 -1.03127 1.07527 -3.12444 -3.11680 -1.01026 1.07321 1.10373 -3.07292 -0.98944 3.12003 0.00469 0.00709 -3.10825 -3.12214 -0.00444 -0.00924 3.10845 0.00433 -3.13818 3.11939 -0.02311 -0.00009 3.14158 -3.11755 0.02413 3.13673 -0.01366 -0.00394 3.12885 -3.13890 0.01150 0.00261 -3.13018 0.00000 -0.00011 -0.00001 -0.00002 0.00006 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00047 0.00053 0.00049 0.00043 0.00049 0.00009 0.00003 0.00010 -0.00014 -0.00020 -0.00013 0.00024 0.00018 0.00025 0.00024 0.00026 0.00023 0.00022 0.00024 0.00021 0.00020 0.00022 0.00020 -0.00003 -0.00005 -0.00004 -0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00005 0.00005 0.00007 0.00000 -0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 3.70691 3.37929 3.86809 3.67077 3.11185 3.11649 3.55378 3.56048 2.89648 2.91007 2.89970 2.89644 2.08689 2.08159 2.08620 2.08557 2.09498 2.08640 2.08913 2.09214 2.08735 2.08488 2.09282 2.92361 2.08856 2.09109 2.09038 2.08755 2.08772 2.65167 2.65176 2.67120 2.06834 2.67146 2.06794 2.66805 2.06594 2.66787 2.06584 1.99024 1.89915 1.80065 2.03971 1.97928 1.87063 1.96677 1.88179 1.68500 1.99197 1.93439 1.78738 1.80518 1.97788 1.96559 1.97656 1.90655 1.82179 1.85596 1.97421 1.94219 1.95477 1.94528 1.96768 1.88222 1.91783 1.87534 1.87128 1.95379 1.96163 1.89140 1.89869 1.88285 1.87210 1.95655 1.93364 1.89130 1.90402 1.88636 1.89022 1.92075 1.90036 1.92992 1.90669 1.92650 1.87883 1.95082 1.92698 1.92620 1.89122 1.88107 1.88561 2.06287 2.06592 2.15405 2.06495 2.10022 2.11771 2.06442 2.10109 2.11742 2.07511 2.10211 2.10597 2.07556 2.10162 2.10601 2.07555 2.07542 2.13219 -1.07271 0.92652 1.40724 -2.76123 -0.70333 -0.64941 1.46530 -2.75998 1.10224 -3.06481 -0.99545 -3.06145 -0.94533 1.12404 1.32799 -1.03898 -3.00151 -2.64187 0.47255 -0.43229 2.68213 1.59931 -1.56945 -1.09788 1.06847 3.13090 -3.09602 -0.92967 1.13276 0.91492 3.08127 -1.13949 1.01031 -1.13273 3.08466 3.09483 0.95179 -1.11400 -0.92163 -3.06468 1.15272 -0.96081 1.17071 -3.04110 -3.05012 -0.91861 1.15277 0.96014 3.09166 -1.12015 -3.01372 -0.92431 1.13653 1.24867 -2.94511 -0.88427 -0.96980 1.11961 -3.10274 -1.03103 1.07553 -3.12421 -3.11658 -1.01003 1.07342 1.10393 -3.07270 -0.98925 3.12000 0.00465 0.00705 -3.10830 -3.12212 -0.00448 -0.00922 3.10842 0.00436 -3.13813 3.11944 -0.02305 -0.00009 3.14157 -3.11750 0.02416 3.13673 -0.01367 -0.00396 3.12882 -3.13891 0.01149 0.00261 -3.13017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000012 0.006162 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.569088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 6 7 8 4 5 6 14 9 10 11 12 20 21 22 23 24 25 26 27 28 29 30 13 31 32 33 34 35 15 16 17 36 18 37 19 38 19 39 1.9616 1.7884 2.0469 1.9426 1.6467 1.6492 1.8804 1.8841 1.5328 1.5399 1.5345 1.5327 1.1043 1.1015 1.104 1.1036 1.1086 1.1041 1.1055 1.1071 1.1046 1.1033 1.1075 1.5471 1.1052 1.1066 1.1062 1.1047 1.1048 1.4032 1.4032 1.4135 1.0945 1.4137 1.0943 1.4119 1.0932 1.4118 1.0932 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 7 4 4 4 5 5 6 2 2 2 2 9 9 10 2 2 2 12 12 20 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 13 13 31 12 12 12 33 33 34 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 2 3 3 3 3 3 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 5 6 14 6 14 14 3 9 10 11 10 11 11 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 114.0303 108.8115 103.1726 116.8683 113.402 107.1682 112.6905 107.8278 96.543 114.1334 110.8335 102.4139 103.4261 113.3238 112.6209 113.2463 109.2324 104.3727 106.3349 113.1145 111.2785 112.016 111.4601 112.7413 107.8411 109.8764 107.4521 107.2179 111.9433 112.3975 108.3649 108.7865 107.8796 107.2641 112.1005 110.7913 108.3651 109.0945 108.0805 108.2967 110.0524 108.8785 110.5779 109.2494 110.3795 107.6469 111.7718 110.4111 110.3641 108.3572 107.7775 108.0366 118.2033 118.3609 123.4161 118.3136 120.3388 121.3301 118.2839 120.3786 121.3229 118.8954 120.4423 120.6622 118.9208 120.4133 120.6659 118.9209 118.9126 122.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 8 6 6 6 8 8 8 6 6 6 7 7 7 4 5 14 4 4 5 5 6 6 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 20 20 20 21 21 21 8 8 8 31 31 31 32 32 32 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 3 9 10 11 9 10 11 12 20 21 12 20 21 2 2 2 15 16 15 16 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 -61.4451 53.1041 80.6073 -158.2261 -40.3194 -37.229 83.9376 -158.1557 63.1409 -175.6204 -57.0423 -175.4227 -54.184 64.3941 76.1536 -59.466 -171.922 -151.506 26.9368 -24.9054 153.5374 91.5022 -90.0551 -62.9286 61.1884 179.3578 -177.4196 -53.3026 64.8668 52.3932 176.5102 -65.3204 57.8773 -64.9122 176.7265 177.3154 54.5258 -63.8355 -52.8125 -175.6021 66.0366 -55.0805 67.0496 -174.273 -174.7891 -52.659 66.0184 54.9842 177.1143 -64.2083 -172.6784 -52.9609 65.1125 71.5517 -168.7307 -50.6573 -55.579 64.1385 -177.7881 -59.0873 61.6082 -179.0174 -178.5792 -57.8838 61.4907 63.2391 -176.0654 -56.691 178.7643 0.2688 0.406 -178.0895 -178.8852 -0.2547 -0.5294 178.1011 0.2482 -179.8042 178.7281 -1.3243 -0.0054 179.9994 -178.6224 1.3824 179.7216 -0.7827 -0.2259 179.2698 -179.8456 0.6587 0.1496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.17859999999985 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21354 0.78929 0.99256 1.37371 1.30284 0.21056 0.53307 0.49453 0.00861 0.02512 0.01790 0.74111 1.22722 0.97948 1.00439 1.12128 0.73330 1.79172 1.79607 1.80641 0.21074 0.21009 0.20881 0.63002 0.68479 0.81388 0.19980 0.40246 0.70169 0.74091 1.22757 0.97489 1.00630 1.16374 0.36871 1.79995 1.80001 1.79845 0.20845 0.20754 0.20859 0.74750 0.75086 0.72780 0.49705 0.29188 0.43425 1.13250 0.85913 0.94988 1.02070 1.23888 1.10289 1.07540 0.48133 0.37791 0.34273 1.13249 0.85914 0.94850 1.02110 1.19260 1.00394 1.22208 0.45013 0.30548 0.45666 1.15964 0.83046 0.84576 0.94932 0.85618 1.13359 1.00648 0.18259 0.45989 0.38120 1.17441 0.81394 0.72197 0.59233 0.86522 0.83533 0.86987 0.03540 0.08025 0.05646 1.17424 0.81409 0.71848 0.77281 0.92861 0.84608 0.91600 0.20465 0.15729 0.14149 1.17417 0.81425 0.71776 0.71256 0.96696 0.92221 0.84872 0.25993 0.18651 0.09701 1.17420 0.81428 0.72320 0.68854 0.86482 0.93253 0.93057 0.11271 0.22570 0.22256 1.17420 0.81427 0.72259 0.69564 0.93073 0.86699 0.93130 0.20826 0.13025 0.21337 1.17427 0.81427 0.72288 0.60379 0.89550 0.88711 0.88351 0.12015 0.09588 0.12891 1.17422 0.81436 0.72614 0.67637 0.91459 0.88320 0.92321 0.20143 0.15253 0.21707 1.17423 0.81389 0.75199 0.49942 0.86000 0.93890 0.87177 -0.09940 0.01981 0.16855 1.17438 0.81402 0.75805 0.52649 0.92007 0.91624 0.77992 0.07736 0.13234 0.13280 1.17438 0.81402 0.75795 0.53182 0.89919 0.91816 0.79876 -0.02103 0.17054 0.19169 1.17436 0.81408 0.75621 0.50563 0.89744 0.91413 0.81868 -0.05213 0.12634 0.20410 1.17436 0.81407 0.75615 0.50628 0.91874 0.90626 0.80519 0.04833 0.08983 0.13854 1.17450 0.81398 0.75341 0.65190 0.79133 0.93558 0.82268 -0.01273 0.08278 0.20230 0.50690 0.24516 0.48975 0.16169 0.49554 0.18556 0.51584 0.26904 0.50971 0.26683 0.51188 0.25500 0.51462 0.25141 0.50837 0.25361 0.51243 0.26064 0.50496 0.22229 0.51006 0.26825 0.51035 0.26459 0.51384 0.27414 0.51415 0.27288 0.51239 0.26268 0.51380 0.25803 0.50784 0.21586 0.50678 0.21294 0.51276 0.22670 0.51270 0.22627 -4.6027 -1.0358 -2.2207 5.2143 -120.5684 -131.2403 -150.1190 1.6591 0.0191 -6.5106 13.4075 2.7356 -16.1431 1.6591 0.0191 -6.5106 -195.3596 -0.4842 -39.9708 -41.1131 -16.4210 2.2233 -52.2391 5.5168 -18.1514 -2.5360 -9876.8065 -1799.8424 -1055.5941 -435.0720 375.5135 -317.8558 183.9323 379.6166 235.2993 -1836.0715 -1821.7581 -478.8695 11.7690 109.9302 -107.7119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.17859999999985 AuxInfo=1/0/N:13,9,10,11,12,17,18,15,16,8,19,14,7,1,6,4,5,2,3/E:(2,3,4)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1,18.3/rA:39BrS3SO1O1N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s2;s2;s7;s7;s7;s8;s12;s3;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.868073 0.000000 6.606835 3.079675 0.000000 7.258899 3.798894 1.646682 0.000000 7.274528 3.606095 1.649199 2.808219 0.000000 7.092392 1.788407 1.880429 2.950812 2.940827 0.000000 10.044878 2.046914 3.856208 3.682815 4.510991 3.220200 0.000000 9.546565 1.942621 3.559904 4.495875 3.130524 3.035247 3.126652 0.000000 10.290527 2.961578 3.776362 3.336927 4.073346 3.870533 1.532773 3.244173 0.000000 11.372616 2.813634 5.284823 5.221977 5.774475 4.375056 1.539946 3.632474 2.567082 0.000000 9.534767 2.828951 3.965735 3.441770 5.086579 3.314245 1.534451 4.375536 2.552100 2.567338 0.000000 9.204473 2.843360 4.095800 5.402390 3.455973 3.448508 4.506463 1.532746 4.747891 4.933164 5.598210 0.000000 9.932807 4.251014 5.015870 6.288429 3.905158 4.801110 5.647104 2.523682 5.553588 6.020762 6.863953 1.547098 0.000000 4.722913 4.494995 1.884098 2.844815 2.858724 2.809495 5.515857 5.107752 5.610473 6.915606 5.308242 5.213046 6.097708 0.000000 4.241737 5.175530 2.831563 4.077424 3.128580 3.573025 6.503466 5.441462 6.575800 7.810928 6.491693 5.162576 5.836942 1.403212 0.000000 4.241891 5.272088 2.833849 3.123764 4.098462 3.558684 6.008237 6.211405 6.191397 7.437575 5.438840 6.450750 7.436093 1.403243 2.471207 0.000000 2.918904 6.441952 4.150041 5.212675 4.514050 4.762119 7.785001 6.803835 7.919606 9.090259 7.624896 6.410364 7.048384 2.418388 1.413533 2.847386 0.000000 2.918690 6.518820 4.151545 4.506339 5.233589 4.750271 7.375662 7.433541 7.603343 8.770696 6.750275 7.486257 8.420325 2.418161 2.846843 1.413673 2.471582 0.000000 1.961600 6.997658 4.645250 5.361713 5.377084 5.223148 8.137665 7.662315 8.340961 9.491052 7.710382 7.444078 8.228905 2.761316 2.433150 2.433489 1.411882 1.411765 0.000000 10.630486 2.461366 4.530255 5.249922 4.117260 3.927439 3.133834 1.104316 3.246922 3.186358 4.571511 2.213093 2.905714 6.158259 6.542386 7.203599 7.905150 8.460051 8.741565 0.000000 9.292685 2.488139 3.065283 3.881727 2.350324 3.168606 3.265120 1.101536 2.902358 4.068722 4.452998 2.188177 2.746893 4.735971 5.109826 5.866732 6.515215 7.124273 7.374886 1.828907 0.000000 9.439344 3.166512 2.980789 2.340445 3.351181 3.545571 2.192314 3.460740 1.103956 3.527333 2.769604 4.835947 5.606230 4.782819 5.793505 5.336865 7.112415 6.745790 7.495104 3.774759 2.859571 0.000000 10.776938 3.168773 4.172135 4.030958 4.041173 4.286402 2.207992 2.784886 1.103624 2.813494 3.524289 4.293349 4.864798 6.054524 6.838846 6.825598 8.231865 8.220859 8.815516 2.581257 2.401790 1.806977 0.000000 11.082610 3.946285 4.689240 3.937159 5.050360 4.844033 2.149329 4.295837 1.108605 2.829608 2.817115 5.817140 6.567613 6.468320 7.518067 6.900635 8.829735 8.310312 9.152696 4.149173 3.954863 1.783764 1.780817 0.000000 11.364237 2.931239 5.675931 5.745693 6.309089 4.438225 2.204792 4.066093 3.529875 1.104072 2.799151 5.142955 6.374987 7.126708 7.993791 7.582413 9.197139 8.840771 9.550156 3.685297 4.694699 4.375477 3.831486 3.839397 0.000000 11.817672 3.012314 5.585721 5.710937 5.766882 4.739880 2.211547 3.220856 2.819731 1.105512 3.534768 4.482575 5.385249 7.287911 8.038633 7.981256 9.367318 9.317409 9.915138 2.489462 3.736636 3.833654 2.615224 3.184989 1.796462 0.000000 12.132582 3.836345 6.010133 5.674185 6.538264 5.274484 2.161348 4.598808 2.830021 1.107106 2.847872 5.968210 6.969583 7.666984 8.654879 8.079253 9.929495 9.431253 10.250554 4.090642 4.894356 3.840624 3.164826 2.641415 1.787515 1.781657 0.000000 9.479919 2.925866 4.437412 4.162058 5.656682 3.358675 2.202265 4.728864 3.518898 2.816032 1.104569 5.766259 7.161294 5.537889 6.668882 5.591108 7.708562 6.796393 7.738235 4.929236 5.016210 3.780003 4.381845 3.839126 2.595555 3.825740 3.205155 0.000000 8.614341 3.031963 3.204899 2.480119 4.507634 2.923640 2.184859 4.516398 2.761109 3.521568 1.103274 5.652660 6.882174 4.420905 5.690556 4.447958 6.779221 5.775075 6.789251 4.938279 4.399969 2.519220 3.780046 3.130286 3.811450 4.373671 3.850757 1.798497 0.000000 10.362981 3.846611 4.853962 4.037743 5.930371 4.399832 2.156824 5.234298 2.830748 2.831709 1.107478 6.554255 7.745505 6.203524 7.445947 6.214982 8.560697 7.513889 8.565313 5.286631 5.242259 3.148635 3.847842 2.643665 3.154892 3.854045 2.663767 1.790497 1.791897 0.000000 8.120665 2.923917 3.496770 4.990514 2.961672 2.907124 4.770688 2.160343 5.052968 5.446016 5.620424 1.105225 2.177722 4.310054 4.133214 5.577822 5.336363 6.518980 6.392467 3.099832 2.540738 4.927319 4.785414 6.158464 5.597168 5.187094 6.491754 5.741860 5.489695 6.649436 0.000000 9.691269 3.065921 4.892602 6.181606 4.474953 3.864904 4.805173 2.183126 5.316425 4.954800 5.867139 1.106554 2.193240 5.905249 5.848774 7.063847 7.007646 8.048760 7.999653 2.513495 3.104980 5.556531 4.896094 6.343345 4.954878 4.473219 6.029027 5.852689 6.068300 6.827282 1.785352 0.000000 11.006632 4.636181 5.777611 6.891557 4.685678 5.508878 5.773042 2.788129 5.620020 5.907890 7.130062 2.210580 1.106176 7.033282 6.874962 8.339405 8.119635 9.391780 9.271684 2.734526 3.082451 5.848857 4.782115 6.541075 6.312657 5.109507 6.785395 7.459717 7.286245 7.919947 3.110907 2.580711 0.000000 9.602503 4.533565 4.647690 5.854479 3.282210 4.858502 5.758842 2.787233 5.407902 6.341742 6.931632 2.192238 1.104680 5.731049 5.451510 7.095790 6.684828 8.082103 7.882591 3.312149 2.553975 5.288588 4.719329 6.403146 6.831203 5.769265 7.222940 7.364436 6.812717 7.777741 2.507384 3.108441 1.792662 0.000000 9.923568 5.031048 5.687756 7.089571 4.583282 5.401787 6.603392 3.487871 6.605667 6.953397 7.750317 2.191710 1.104776 6.500624 6.019581 7.861939 7.090364 8.708794 8.349704 3.893465 3.774635 6.619850 5.955245 7.638521 7.200957 6.328343 7.941448 7.955659 7.739157 8.681440 2.530031 2.517279 1.786171 1.787903 0.000000 5.110891 4.992060 2.935115 4.386635 2.672731 3.636878 6.455011 4.888006 6.447818 7.675553 6.697932 4.427449 4.912816 2.172211 1.094513 3.452888 2.192019 3.940813 3.437205 5.987260 4.552219 5.737246 6.534392 7.453652 7.906305 7.752903 8.570569 6.922514 6.004445 7.682053 3.406574 5.172836 5.975597 4.495343 5.030960 0.000000 5.110543 5.167023 2.939650 2.680784 4.411172 3.612582 5.549166 6.297355 5.741461 6.994645 4.775859 6.773565 7.837051 2.172500 3.452987 1.094317 3.941156 2.191908 3.437195 7.198491 5.943166 4.898775 6.510787 6.319201 7.159931 7.648744 7.519845 4.972022 3.732819 5.430355 6.020502 7.370115 8.651343 7.513195 8.380411 4.339997 0.000000 3.019613 7.156355 5.012998 6.182180 5.113564 5.561419 8.629574 7.330113 8.748192 9.879959 8.574712 6.736153 7.212552 3.416978 2.181565 3.940568 1.093248 3.458875 2.182414 8.430072 7.070405 7.968241 8.964549 9.698644 9.974350 10.074476 10.764948 8.640588 7.771833 9.540179 5.649748 7.301035 8.310503 6.854904 7.095411 2.536665 5.034326 0.000000 3.019347 7.277511 5.015089 5.110612 6.205908 5.543009 7.970162 8.338431 8.238560 9.356436 7.166274 8.469108 9.456602 3.416603 3.939981 2.181337 3.458874 1.093194 2.182304 9.331020 8.039408 7.384820 8.946590 8.852527 9.388526 9.992108 9.943370 7.164279 6.178518 7.832357 7.525241 8.996051 10.408166 9.130230 9.768045 5.033953 2.536092 4.356999 0.000000 0.4978633 0.0939767 0.0856972 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 62923 LenC2= 11505 LenP2D= 34545. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 9.16D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1519.87295590494 -1519.87953932084 -0.006583415893 -1520.35880294370 -0.479263622860 -1515.98890877238 4.369894171311 -1520.18136500041 -4.192456228025 -1520.59141534795 -0.410050347545 -1520.63777523624 -0.046359888288 -1520.64693316199 -0.009157925752 -1520.64858113643 -0.001647974435 -1520.64884609233 -0.000264955904 -1520.64885161942 -0.000005527083 -1520.64885386178 -0.000002242361 -1520.64885410917 -0.000000247388 -1520.64885413154 -0.000000022372 -1520.64885413323 -0.000000001688 -1520.64885413338 -0.000000000157 -1520.64885413337 0.000000000010 -1520.64885413350 -0.000000000124 -1520.64885413 18 1.508295439332e+03 -7.207857751524e+03 2.361555670343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 204619 IEndB= 204619 NGot= 402653184 MDV= 402526462 LenX= 402526462 LenY= 402465012 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. Fock matrices will be formed incrementally for 20 cycles. -1.81082607e+00 -4.07524444e-01 -8.73709566e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015540617 0.001198379 -0.006070523 -0.024862145 -0.001242220 -0.027781504 0.005774877 -0.026496748 -0.092160503 0.009817586 -0.115372749 0.129952598 -0.050894975 0.163146488 0.042132206 0.058068203 -0.022778312 -0.052827573 -0.015233829 -0.022630468 0.017973885 -0.015498472 0.041595587 0.015352898 0.011521399 -0.000067481 0.016169305 -0.010404283 -0.003463119 -0.001449324 0.010796123 -0.008864655 0.001490752 -0.005335952 0.002567602 -0.009336322 -0.001380413 0.004439081 -0.000350223 0.043582101 0.000565949 -0.022155149 -0.008423490 0.011810534 -0.003558468 -0.003041289 -0.013786710 0.006069877 -0.002245137 0.008069307 -0.001617300 0.001551604 -0.006935492 0.003848266 0.002509074 -0.000282594 -0.001370884 -0.000877135 -0.003885262 -0.004571378 -0.000401909 -0.011603546 -0.005409302 -0.002682488 0.001232143 -0.004424660 -0.003198205 0.002937386 0.001631568 -0.005788231 -0.005322181 -0.000389984 0.001000997 -0.000668888 -0.006362361 -0.002154044 0.005404049 0.001403389 0.000707568 -0.003014926 0.003247908 -0.001573263 -0.000078198 -0.006607577 0.000748162 0.003201535 0.000100300 -0.005112031 -0.001882413 0.003397969 -0.000255647 -0.001384363 0.002108710 0.000272734 -0.000167768 0.000122929 -0.004191495 -0.001932888 0.005160920 0.004142816 0.003231400 0.001240462 -0.003326817 0.001785442 -0.004618378 -0.000605246 -0.001126061 0.000862824 -0.001173172 0.001582256 -0.000218431 0.001041282 0.001322168 -0.000949672 0.001584526 -0.001102264 -0.000037251 0.163146488 0.027210481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.75738502227 -1520.75742374413 -0.000038721858 -1520.75742335835 0.000000385778 -1520.75742382988 -0.000000471528 -1520.75742394709 -0.000000117212 -1520.75742396906 -0.000000021971 -1520.75742396935 -0.000000000291 -1520.75742396939 -0.000000000041 -1520.75742396948 -0.000000000087 -1520.75742396944 0.000000000038 -1520.75742397 10 1.506061242830e+03 -7.097424960312e+03 2.308366517603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 204619 IEndB= 204619 NGot= 402653184 MDV= 402526462 LenX= 402526462 LenY= 402465012 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.277022 -88.172613 -18.746925 -18.746913 -14.019785 -9.978871 -9.973521 -9.955964 -9.943306 -9.937975 -9.937640 -9.936940 -9.936700 -9.916054 -9.909964 -9.898461 -9.897006 -9.892210 -7.868248 -7.770650 -5.887751 -5.886781 -5.885363 -5.791871 -5.789402 -5.782755 -0.949189 -0.853962 -0.817925 -0.813254 -0.765510 -0.755726 -0.731692 -0.707618 -0.700310 -0.665731 -0.645530 -0.636954 -0.619485 -0.581947 -0.580257 -0.544893 -0.535632 -0.500603 -0.479543 -0.444137 -0.441553 -0.437870 -0.430076 -0.425780 -0.414063 -0.410512 -0.407973 -0.405290 -0.385131 -0.382175 -0.372086 -0.365409 -0.360441 -0.357522 -0.353285 -0.343849 -0.337635 -0.336523 -0.321660 -0.319431 -0.313815 -0.306312 -0.302933 -0.296807 -0.288741 -0.285279 -0.262627 -0.254332 -0.238011 -0.233092 -0.230571 -0.224307 -0.211870 -0.193999 -0.084208 -0.074158 -0.063883 -0.054756 -0.053000 -0.030316 -0.020412 -0.007641 0.027538 0.031252 0.041531 0.050911 0.056488 0.061424 0.082648 0.087009 0.097977 0.102348 0.106510 0.109487 0.111931 0.116229 0.128996 0.140358 0.147435 0.149121 0.150770 0.155413 0.161660 0.167896 0.170527 0.175364 0.179239 0.184418 0.190737 0.194427 0.197539 0.198873 0.200531 0.212088 0.218803 0.232667 0.246552 0.263133 0.267007 0.269422 0.273118 0.280481 0.283035 0.284259 0.300924 0.310192 0.311190 0.315174 0.318943 0.324127 0.331033 0.335392 0.345997 0.347475 0.361928 0.364432 0.367429 0.374251 0.378902 0.382586 0.388128 0.392148 0.395811 0.398262 0.405111 0.421887 0.426883 0.433256 0.444012 0.455727 0.457437 0.462458 0.480028 0.482992 0.509314 0.519399 0.530228 0.573646 0.587155 0.589390 0.595834 0.605720 0.622653 0.634517 0.639417 0.673093 0.705827 0.714237 0.728327 0.739638 0.749099 0.752977 0.768204 0.790310 0.820338 0.831125 0.838202 0.850878 0.886757 0.898623 0.903924 0.926609 0.932196 0.952726 0.958248 0.963557 0.975583 0.993879 1.003445 1.021328 1.026292 1.037925 1.053556 1.068660 1.072029 1.086747 1.106677 1.128088 1.139931 1.150822 1.161068 1.170843 1.191680 1.195814 1.208321 1.240494 1.261793 1.279464 1.304015 1.323101 1.356631 1.428206 1.447513 1.563115 5.079865 5.114438 5.143009 5.184606 5.218147 5.271475 7.231029 7.460106 7.539711 22.260992 22.460121 22.488620 22.498780 22.544527 22.596987 22.606525 22.617385 22.628760 22.635384 22.651903 22.665496 22.752561 31.387789 41.427803 41.466246 191.598231 191.719142 121.098132 121.096362 29.119379 29.119609 22.048690 15.957618 15.961244 15.953312 15.956421 15.954609 15.954915 15.955069 15.955114 15.956242 15.958249 15.955629 15.955828 15.957691 18.406954 18.397054 17.470698 17.473986 17.476378 17.459421 17.463771 17.473153 2.555030 2.845579 1.443325 1.989822 1.069014 1.472143 1.516835 1.632573 1.647480 1.858101 1.361545 1.401032 1.903197 1.952899 1.491603 1.552279 1.499602 1.500722 1.597579 1.344120 1.413322 0.972493 1.346608 1.624880 1.244442 1.111069 1.304292 1.196017 1.125265 2.412866 1.078358 1.192406 1.011908 1.230254 1.058841 1.327675 1.160243 1.322868 1.240868 1.251591 1.195003 1.501249 1.253468 1.223895 1.896731 1.561411 0.758151 1.163005 1.918027 1.338272 2.057782 2.278784 2.182554 1.906015 2.441406 2.379744 1.420122 1.524303 2.225863 2.237585 2.423511 2.680909 2.773016 2.377822 0.330597 0.442303 0.394357 1.167960 1.738380 1.139171 1.219760 1.120461 1.242344 1.134743 1.213216 1.196256 1.163017 1.209065 1.109214 0.962012 1.157842 0.848697 1.069994 1.281282 1.142291 1.206770 1.281031 1.399794 1.231604 1.331344 1.149025 1.149300 1.232225 1.427135 1.295085 1.430539 1.402176 1.435095 1.415300 1.287881 1.354452 1.322301 1.297610 1.342660 1.261449 1.337798 1.700925 1.308312 1.369161 1.487708 1.499516 1.786536 1.519385 1.591840 1.534489 1.976298 1.198103 1.660987 1.669050 2.362585 1.823608 2.324283 2.405558 1.497902 1.618016 1.939537 2.297751 1.988180 2.275405 1.580631 1.832702 2.201994 1.699658 2.142019 2.042374 1.819129 2.595684 2.195501 3.087671 3.012879 2.462926 2.187895 2.298921 2.445373 2.143430 2.211414 2.430139 2.579057 2.456678 2.732081 2.540926 2.065467 2.618202 2.642959 2.755045 2.747789 2.741327 2.747736 2.869314 3.032331 2.943816 3.046740 3.082595 2.988079 3.098005 3.029226 3.105310 2.931523 3.063683 3.194542 3.062042 2.761597 2.659583 2.793363 2.761260 2.823840 2.900508 2.623443 2.728832 2.862383 2.633892 2.683549 2.807081 2.690484 2.865337 3.189322 2.765685 2.829514 2.836986 2.845468 2.996778 2.974799 4.290140 4.826027 13.834739 13.864344 13.864277 13.856522 13.861286 13.844269 17.958952 28.067436 16.809615 57.401356 57.417494 57.402864 57.407960 57.407504 57.398648 57.393585 57.389204 57.395808 57.378845 57.376470 57.394861 57.383300 80.076565 105.856665 105.852972 495.325423 495.375145 1.506061242830D+03 PT11428.600S 2018-02-26T15:51:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.038272 0.736735 1.045556 -0.581350 -0.592141 -0.805113 -0.045179 -0.673746 -0.700076 -0.689113 -0.687598 -0.326275 -0.683090 0.000846 -0.231680 -0.235490 -0.158834 -0.157756 -0.215734 0.247940 0.348560 0.318904 0.215119 0.223459 0.233122 0.233974 0.238025 0.226925 0.272751 0.221687 0.225061 0.212014 0.212978 0.224938 0.228174 0.276293 0.280272 0.260538 0.261033 0.00000 -9.97887 -9.97352 -9.95596 -9.94331 -9.93797 -9.93764 -9.93694 -9.93670 -9.91605 -9.90996 -9.89846 -9.89701 -9.89221 -7.86825 -7.77065 -5.88775 -5.88678 -5.88536 -5.79187 -5.78940 -5.78276 -0.94919 -0.85396 -0.81793 -0.81325 -0.76551 -0.75573 -0.73169 -0.70762 -0.70031 -0.66573 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4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21471 0.78454 0.99080 1.36297 1.30429 0.22537 0.53185 0.50544 0.00885 0.02545 0.01830 0.74115 1.22717 0.98024 1.00490 1.10694 0.81450 1.79214 1.79514 1.80391 0.21089 0.21118 0.21015 0.62939 0.65848 0.76752 0.33745 0.50440 0.74005 0.74109 1.22729 0.97864 1.00450 1.14952 0.59271 1.79755 1.79603 1.79610 0.20994 0.20869 0.20939 0.69638 0.69216 0.68544 0.54849 0.35195 0.43759 1.13284 0.85897 0.97354 1.01781 1.22198 1.03376 1.00956 0.51516 0.40960 0.38856 1.13284 0.85898 0.97318 1.01705 1.17083 0.88374 1.21049 0.48529 0.33363 0.50089 1.16076 0.82945 0.93781 1.03426 0.72310 1.10079 0.78817 0.19344 0.46995 0.31828 1.17465 0.81390 0.73248 0.61230 0.86594 0.78940 0.80647 0.02599 0.09601 0.07895 1.17443 0.81408 0.72923 0.76895 0.89762 0.77134 0.94038 0.22553 0.10401 0.19520 1.17421 0.81429 0.72160 0.71686 0.95780 0.91547 0.84896 0.24957 0.17624 0.10125 1.17425 0.81429 0.72478 0.69059 0.86415 0.91712 0.92818 0.11542 0.20267 0.21944 1.17422 0.81429 0.72298 0.70893 0.91494 0.87384 0.92952 0.17846 0.14866 0.20562 1.17428 0.81427 0.72416 0.61624 0.94040 0.83911 0.88116 0.17027 0.03050 0.12474 1.17425 0.81438 0.72516 0.68955 0.91486 0.86465 0.92223 0.20438 0.14437 0.22288 1.17444 0.81391 0.75111 0.56505 0.80646 0.92806 0.83720 -0.04074 -0.00355 0.18156 1.17440 0.81406 0.75831 0.53377 0.91967 0.91530 0.77452 0.08903 0.10275 0.15303 1.17440 0.81406 0.75877 0.53305 0.88881 0.93026 0.78986 -0.03522 0.17814 0.19534 1.17440 0.81410 0.75717 0.51652 0.88736 0.92131 0.80346 -0.06204 0.14281 0.20775 1.17440 0.81410 0.75727 0.51676 0.91679 0.90226 0.79293 0.06414 0.06690 0.15771 1.17456 0.81401 0.75310 0.65441 0.77679 0.92700 0.81140 0.01173 0.06401 0.21572 0.51001 0.24094 0.50044 0.17488 0.50019 0.20368 0.51238 0.26249 0.50477 0.27887 0.50813 0.25292 0.51009 0.27105 0.50514 0.26450 0.50834 0.26689 0.50114 0.20984 0.50557 0.28130 0.50804 0.25104 0.51284 0.27933 0.51071 0.28657 0.50825 0.25162 0.51009 0.26587 0.50640 0.21131 0.50628 0.20920 0.51099 0.22954 0.51094 0.22918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.027432 0.464409 0.876541 -0.561772 -0.566902 -0.556017 0.003920 -0.620776 -0.676247 -0.650899 -0.671459 -0.315125 -0.676725 -0.013499 -0.234842 -0.227464 -0.162845 -0.163260 -0.202724 0.249056 0.324688 0.296128 0.225126 0.216366 0.238943 0.218862 0.230359 0.224771 0.289018 0.213128 0.240926 0.207831 0.202728 0.240134 0.224034 0.282288 0.284520 0.259467 0.259881 0.00000 -1.93436600e+00 -5.64087007e-01 -6.31396978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9167 -1.4338 -1.6049 5.3670 -119.7390 -129.5541 -151.2324 4.4194 -1.4808 -7.1549 13.7695 3.9544 -17.7239 4.4194 -1.4808 -7.1549 -168.8039 -13.0425 0.0971 -34.2301 -38.7829 19.8921 -38.3679 1.3486 -5.6194 7.1318 -9176.7964 -2348.6025 -1154.8353 -780.4719 567.3627 -647.9771 292.0223 594.2306 357.1447 -1826.8015 -1753.3648 -582.7885 55.0815 161.4906 -222.2446 0 -1520.757424 5.473E-9 2.042E-5 10.2372834,2.939968,-13.1772514,3.285716,-1.100924,-5.3194627 C01 [X(C13H20Br1N1O2S2)] -1.934366 -0.564087 -0.631397 @ 0.000004148 -0.000006306 0.000001412 0.000100284 0.000046391 -0.000001845 0.000002348 0.000077224 0.000015507 -0.000000731 -0.000035230 0.000047296 0.000010314 -0.000020642 -0.000021895 -0.000133878 -0.000042369 -0.000039062 0.000004400 -0.000002907 0.000004967 0.000021820 -0.000010552 -0.000024744 -0.000001353 0.000015105 -0.000012052 0.000002895 0.000005103 0.000006987 0.000002222 -0.000000352 0.000009940 0.000009905 -0.000017814 0.000002095 0.000003174 0.000008167 -0.000005141 0.000008316 -0.000001413 0.000009319 -0.000000204 0.000000281 0.000002572 0.000001435 -0.000005983 -0.000005693 0.000008544 -0.000003708 -0.000003511 -0.000000991 -0.000007978 0.000008185 -0.000005127 -0.000001425 0.000001758 -0.000008773 0.000001498 0.000011692 -0.000016229 0.000001037 -0.000008592 0.000007035 0.000000724 0.000002744 -0.000011862 0.000004478 -0.000004324 0.000000386 0.000004778 0.000010382 -0.000002565 -0.000002133 0.000001873 0.000001177 0.000007259 0.000002666 -0.000005553 -0.000001547 0.000000817 0.000001176 0.000000756 0.000006113 -0.000003880 0.000001618 0.000002434 -0.000006368 0.000005718 0.000007987 0.000000705 0.000001059 -0.000003649 0.000001281 -0.000004380 -0.000005314 -0.000000677 0.000001712 -0.000007464 0.000004275 -0.000002434 -0.000008920 0.000000986 -0.000004206 -0.000012216 -0.000001209 -0.000004034 -0.000002758 0.000000034 0.000000180 0.000005471 0.000002044 -0.000005018 -0.000000880 0.000000497 -0.000002657 0.000005842 346.17859999999985 AuxInfo=1/0/N:13,9,10,11,12,17,18,15,16,8,19,14,7,1,6,4,5,2,3/E:(2,3,4)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1,18.3/rA:39BrS3SO1O1N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s2;s2;s7;s7;s7;s8;s12;s3;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000264690 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20BrNO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.17859999999985 0 1 AuxInfo=1/0/N:13,9,10,11,12,17,18,15,16,8,19,14,7,1,6,4,5,2,3/E:(2,3,4)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1,18.3/rA:39BrS3SO1O1N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s2;s2;s7;s7;s7;s8;s12;s3;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29932.inp" -scrdir="/scratch/" chk=000264690-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 1/10=4,30=1/3 99//99 000264690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 79 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000073 0.079147 0.027521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.435088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.2397888344 247 555 247 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.17859999999985 AuxInfo=1/0/N:13,9,10,11,12,17,18,15,16,8,19,14,7,1,6,4,5,2,3/E:(2,3,4)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1,18.3/rA:39BrS3SO1O1N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s2;s2;s7;s7;s7;s8;s12;s3;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.868072 0.000000 6.606835 3.079675 0.000000 7.258899 3.798894 1.646683 0.000000 7.274528 3.606094 1.649199 2.808219 0.000000 7.092391 1.788407 1.880429 2.950812 2.940826 0.000000 10.044878 2.046914 3.856208 3.682815 4.510991 3.220200 0.000000 9.546565 1.942622 3.559904 4.495875 3.130524 3.035247 3.126652 0.000000 10.290527 2.961578 3.776362 3.336926 4.073345 3.870533 1.532772 3.244173 0.000000 11.372616 2.813634 5.284823 5.221977 5.774475 4.375057 1.539946 3.632474 2.567082 0.000000 9.534766 2.828952 3.965735 3.441770 5.086578 3.314246 1.534451 4.375536 2.552099 2.567339 0.000000 9.204472 2.843360 4.095800 5.402390 3.455972 3.448508 4.506463 1.532746 4.747891 4.933165 5.598210 0.000000 9.932807 4.251015 5.015870 6.288429 3.905158 4.801110 5.647104 2.523682 5.553589 6.020762 6.863954 1.547099 0.000000 4.722913 4.494995 1.884098 2.844815 2.858724 2.809494 5.515857 5.107752 5.610472 6.915606 5.308242 5.213046 6.097708 0.000000 4.241736 5.175530 2.831563 4.077425 3.128580 3.573025 6.503466 5.441463 6.575800 7.810928 6.491693 5.162576 5.836943 1.403213 0.000000 4.241891 5.272087 2.833849 3.123764 4.098462 3.558683 6.008237 6.211405 6.191397 7.437576 5.438840 6.450749 7.436093 1.403243 2.471207 0.000000 2.918904 6.441952 4.150041 5.212675 4.514051 4.762118 7.785001 6.803835 7.919606 9.090259 7.624896 6.410363 7.048384 2.418388 1.413532 2.847385 0.000000 2.918689 6.518820 4.151545 4.506339 5.233589 4.750272 7.375662 7.433542 7.603343 8.770697 6.750276 7.486257 8.420326 2.418161 2.846843 1.413674 2.471582 0.000000 1.961600 6.997658 4.645249 5.361713 5.377084 5.223147 8.137665 7.662315 8.340961 9.491051 7.710382 7.444077 8.228905 2.761316 2.433150 2.433488 1.411882 1.411765 0.000000 10.630486 2.461366 4.530255 5.249922 4.117259 3.927439 3.133834 1.104315 3.246923 3.186359 4.571512 2.213092 2.905713 6.158259 6.542386 7.203599 7.905150 8.460051 8.741564 0.000000 9.292685 2.488139 3.065283 3.881728 2.350324 3.168606 3.265121 1.101535 2.902359 4.068722 4.452999 2.188176 2.746892 4.735971 5.109826 5.866731 6.515215 7.124274 7.374885 1.828906 0.000000 9.439343 3.166512 2.980789 2.340445 3.351180 3.545571 2.192314 3.460740 1.103956 3.527333 2.769604 4.835946 5.606230 4.782818 5.793505 5.336865 7.112415 6.745790 7.495104 3.774759 2.859571 0.000000 10.776937 3.168774 4.172135 4.030958 4.041172 4.286402 2.207992 2.784886 1.103625 2.813494 3.524289 4.293349 4.864798 6.054524 6.838846 6.825598 8.231864 8.220859 8.815516 2.581257 2.401791 1.806977 0.000000 11.082609 3.946285 4.689240 3.937159 5.050360 4.844033 2.149329 4.295837 1.108605 2.829608 2.817115 5.817140 6.567614 6.468320 7.518067 6.900635 8.829734 8.310312 9.152695 4.149173 3.954864 1.783764 1.780817 0.000000 11.364237 2.931239 5.675931 5.745693 6.309089 4.438225 2.204792 4.066093 3.529875 1.104072 2.799152 5.142955 6.374987 7.126708 7.993791 7.582413 9.197138 8.840771 9.550155 3.685297 4.694699 4.375477 3.831486 3.839397 0.000000 11.817672 3.012314 5.585721 5.710937 5.766882 4.739880 2.211548 3.220856 2.819732 1.105512 3.534768 4.482575 5.385249 7.287911 8.038634 7.981256 9.367318 9.317410 9.915138 2.489462 3.736637 3.833654 2.615225 3.184990 1.796462 0.000000 12.132581 3.836346 6.010133 5.674185 6.538263 5.274485 2.161348 4.598808 2.830021 1.107106 2.847873 5.968210 6.969583 7.666984 8.654879 8.079253 9.929495 9.431254 10.250554 4.090642 4.894356 3.840624 3.164826 2.641415 1.787515 1.781656 0.000000 9.479919 2.925867 4.437413 4.162059 5.656682 3.358676 2.202266 4.728865 3.518898 2.816032 1.104570 5.766259 7.161294 5.537889 6.668883 5.591108 7.708562 6.796394 7.738235 4.929236 5.016211 3.780003 4.381845 3.839126 2.595555 3.825740 3.205155 0.000000 8.614340 3.031963 3.204898 2.480119 4.507633 2.923641 2.184860 4.516398 2.761109 3.521569 1.103274 5.652659 6.882174 4.420905 5.690556 4.447958 6.779220 5.775075 6.789250 4.938279 4.399969 2.519220 3.780046 3.130286 3.811450 4.373671 3.850757 1.798497 0.000000 10.362980 3.846611 4.853961 4.037743 5.930370 4.399832 2.156824 5.234298 2.830747 2.831710 1.107477 6.554255 7.745505 6.203523 7.445947 6.214982 8.560696 7.513889 8.565312 5.286631 5.242259 3.148635 3.847842 2.643665 3.154893 3.854045 2.663768 1.790497 1.791896 0.000000 8.120664 2.923917 3.496770 4.990514 2.961672 2.907124 4.770688 2.160343 5.052968 5.446017 5.620424 1.105225 2.177722 4.310054 4.133214 5.577821 5.336362 6.518981 6.392466 3.099832 2.540738 4.927318 4.785414 6.158464 5.597168 5.187094 6.491754 5.741861 5.489695 6.649437 0.000000 9.691269 3.065922 4.892601 6.181606 4.474953 3.864904 4.805173 2.183127 5.316426 4.954801 5.867140 1.106554 2.193240 5.905249 5.848774 7.063847 7.007646 8.048760 7.999652 2.513496 3.104980 5.556531 4.896094 6.343346 4.954878 4.473219 6.029028 5.852690 6.068300 6.827283 1.785353 0.000000 11.006632 4.636181 5.777611 6.891557 4.685678 5.508878 5.773042 2.788129 5.620021 5.907890 7.130062 2.210580 1.106175 7.033282 6.874962 8.339405 8.119635 9.391780 9.271684 2.734526 3.082451 5.848857 4.782116 6.541075 6.312657 5.109507 6.785395 7.459718 7.286245 7.919948 3.110907 2.580711 0.000000 9.602503 4.533565 4.647690 5.854480 3.282211 4.858502 5.758842 2.787233 5.407902 6.341742 6.931632 2.192238 1.104681 5.731049 5.451510 7.095789 6.684829 8.082104 7.882591 3.312149 2.553975 5.288588 4.719329 6.403146 6.831203 5.769265 7.222939 7.364436 6.812717 7.777741 2.507384 3.108442 1.792662 0.000000 9.923568 5.031048 5.687755 7.089571 4.583282 5.401786 6.603391 3.487870 6.605667 6.953397 7.750317 2.191710 1.104776 6.500624 6.019581 7.861939 7.090364 8.708794 8.349704 3.893464 3.774635 6.619850 5.955245 7.638521 7.200957 6.328343 7.941447 7.955659 7.739157 8.681440 2.530031 2.517279 1.786171 1.787903 0.000000 5.110890 4.992060 2.935114 4.386635 2.672731 3.636877 6.455011 4.888006 6.447817 7.675553 6.697932 4.427449 4.912816 2.172210 1.094512 3.452887 2.192019 3.940813 3.437205 5.987260 4.552219 5.737245 6.534392 7.453652 7.906305 7.752902 8.570568 6.922514 6.004444 7.682052 3.406574 5.172835 5.975597 4.495343 5.030960 0.000000 5.110543 5.167023 2.939649 2.680784 4.411172 3.612582 5.549166 6.297355 5.741460 6.994645 4.775859 6.773564 7.837051 2.172499 3.452987 1.094317 3.941155 2.191908 3.437194 7.198490 5.943166 4.898774 6.510786 6.319200 7.159931 7.648743 7.519845 4.972022 3.732818 5.430354 6.020502 7.370115 8.651342 7.513194 8.380411 4.339996 0.000000 3.019613 7.156355 5.012997 6.182180 5.113564 5.561418 8.629574 7.330113 8.748192 9.879959 8.574712 6.736152 7.212552 3.416978 2.181564 3.940568 1.093248 3.458875 2.182415 8.430071 7.070405 7.968240 8.964549 9.698644 9.974350 10.074475 10.764948 8.640589 7.771833 9.540178 5.649747 7.301034 8.310503 6.854904 7.095410 2.536665 5.034326 0.000000 3.019346 7.277511 5.015088 5.110612 6.205908 5.543008 7.970162 8.338431 8.238560 9.356436 7.166274 8.469107 9.456602 3.416603 3.939981 2.181337 3.458873 1.093193 2.182303 9.331019 8.039408 7.384820 8.946590 8.852526 9.388526 9.992108 9.943370 7.164279 6.178518 7.832357 7.525240 8.996050 10.408165 9.130230 9.768045 5.033952 2.536092 4.356999 0.000000 C13H20BrNO2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.17859999999985 AuxInfo=1/0/N:13,9,10,11,12,17,18,15,16,8,19,14,7,1,6,4,5,2,3/E:(2,3,4)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1,18.3/rA:39BrS3SO1O1N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s2;s2;s7;s7;s7;s8;s12;s3;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978633 0.0939767 0.0856972 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 62923 LenC2= 11505 LenP2D= 34545. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 9.16D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1519.94317021062 -1518.91315981670 1.030010393927 -1519.03717831499 -0.124018498290 -1519.84764275053 -0.810464435543 -1520.55740032773 -0.709757577206 -1520.63385214985 -0.076451822113 -1520.72118739955 -0.087335249706 -1520.74550636756 -0.024318968010 -1520.75640702392 -0.010900656363 -1520.75725982680 -0.000852802878 -1520.75731011897 -0.000050292171 -1520.75732612072 -0.000016001747 -1520.75732849860 -0.000002377878 -1520.75732889546 -0.000000396858 -1520.75732895924 -0.000000063779 -1520.75732896491 -0.000000005678 -1520.75732896581 -0.000000000895 -1520.75732896596 -0.000000000151 -1520.75732896597 -0.000000000007 -1520.75732897 19 1.506061526682e+03 -7.097425653305e+03 2.308367008822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 205027 IEndB= 205027 NGot= 402653184 MDV= 402526054 LenX= 402526054 LenY= 402464604 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652543 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 118 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.71D+02 9.36D+00. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.91D+02 5.33D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.07D-01 1.84D-01. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.95D-04 5.21D-03. 75 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.64D-07 6.79D-05. 10 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.25D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.36D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.334 9.458 220.912 -6.680 1.092 140.105 547.263 13.421 462.095 -32.753 -0.663 312.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4771.800S 2018-02-26T16:12:17.000+01:00 -88.27701 -88.17260 -18.74692 -18.74690 -14.01977 -9.97887 -9.97351 -9.95597 -9.94330 -9.93799 -9.93765 -9.93695 -9.93671 -9.91605 -9.90996 -9.89846 -9.89700 -9.89221 -7.86824 -7.77064 -5.88775 -5.88678 -5.88536 -5.79186 -5.78939 -5.78274 -0.94919 -0.85396 -0.81793 -0.81324 -0.76551 -0.75572 -0.73169 -0.70762 -0.70031 -0.66573 -0.64553 -0.63695 -0.61948 -0.58194 -0.58026 -0.54489 -0.53563 -0.50060 -0.47954 -0.44413 -0.44156 -0.43787 -0.43007 -0.42578 -0.41406 -0.41051 -0.40797 -0.40529 -0.38513 -0.38217 -0.37208 -0.36541 -0.36044 -0.35752 -0.35328 -0.34385 -0.33763 -0.33652 -0.32165 -0.31943 -0.31381 -0.30631 -0.30293 -0.29680 -0.28874 -0.28527 -0.26261 -0.25434 -0.23800 -0.23309 -0.23057 -0.22430 -0.21187 -0.19399 -0.08421 -0.07416 -0.06388 -0.05476 -0.05299 -0.03031 -0.02041 -0.00764 0.02755 0.03126 0.04152 0.05090 0.05650 0.06142 0.08264 0.08701 0.09797 0.10235 0.10651 0.10949 0.11193 0.11623 0.12900 0.14036 0.14744 0.14913 0.15077 0.15542 0.16166 0.16789 0.17053 0.17537 0.17924 0.18442 0.19074 0.19442 0.19753 0.19887 0.20053 0.21209 0.21881 0.23267 0.24655 0.26313 0.26698 0.26941 0.27311 0.28044 0.28302 0.28425 0.30092 0.31019 0.31117 0.31517 0.31891 0.32411 0.33100 0.33537 0.34598 0.34748 0.36191 0.36443 0.36743 0.37424 0.37889 0.38258 0.38810 0.39211 0.39580 0.39824 0.40510 0.42184 0.42688 0.43325 0.44401 0.45573 0.45743 0.46247 0.48003 0.48300 0.50933 0.51932 0.53026 0.57364 0.58716 0.58939 0.59584 0.60573 0.62268 0.63455 0.63939 0.67306 0.70589 0.71425 0.72835 0.73966 0.74909 0.75307 0.76820 0.79032 0.82034 0.83112 0.83823 0.85091 0.88676 0.89863 0.90393 0.92662 0.93221 0.95272 0.95824 0.96356 0.97560 0.99387 1.00344 1.02134 1.02629 1.03793 1.05356 1.06867 1.07203 1.08675 1.10670 1.12809 1.13994 1.15082 1.16106 1.17085 1.19168 1.19582 1.20832 1.24051 1.26179 1.27947 1.30401 1.32310 1.35664 1.42818 1.44751 1.56312 5.07987 5.11444 5.14302 5.18460 5.21815 5.27148 7.23105 7.46013 7.53974 22.26099 22.46013 22.48862 22.49878 22.54452 22.59699 22.60652 22.61739 22.62877 22.63539 22.65191 22.66549 22.75255 31.38781 41.42781 41.46625 191.59824 191.71915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.027455 0.464637 0.876766 -0.561771 -0.566966 -0.556046 0.003700 -0.621002 -0.676119 -0.650914 -0.671334 -0.315006 -0.676730 -0.013779 -0.234676 -0.227438 -0.162845 -0.163255 -0.202706 0.249065 0.324716 0.296097 0.225113 0.216340 0.238948 0.218857 0.230358 0.224752 0.288998 0.213095 0.240884 0.207821 0.202719 0.240129 0.224029 0.282233 0.284522 0.259480 0.259871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S S O O N C C C C C C C C C C C C C 0.027455 0.464637 0.876766 -0.561771 -0.566966 -0.556046 0.003700 -0.047221 0.061431 0.037250 0.055511 0.133700 -0.009852 -0.013779 0.047557 0.057083 0.096635 0.096615 -0.202706 0.00000 -1.87149584e+00 1.50195609e-01 -9.65380061e-01 3.45333504e+02 9.45823023e+00 2.20911645e+02 -6.68011521e+00 1.09157234e+00 1.40104792e+02 -10.2625 -5.7825 -0.0015 -0.0006 0.0012 4.6111 7.5165 25.4909 28.1801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3266 25.3895 28.1357 30.7679 64.3211 71.0264 79.2998 94.4156 110.8731 112.2365 146.2339 154.6687 183.4460 186.5230 204.9485 224.5017 228.1540 230.0926 245.5479 256.9351 261.2117 273.4885 303.1542 308.6523 316.0691 335.1070 368.7363 377.0529 384.2268 405.0346 407.2601 422.2825 449.8052 470.3926 516.2783 532.4332 605.0068 610.9323 630.8087 686.2211 707.2133 746.1480 772.8784 778.9504 832.9979 834.4472 859.9531 883.6546 902.6509 929.1789 933.8639 961.1629 964.9939 975.3351 980.2542 1017.8646 1024.7300 1040.2669 1048.8418 1056.1645 1061.6669 1102.3958 1106.2946 1145.6276 1175.4727 1214.4040 1248.1625 1250.2614 1254.3550 1280.7244 1295.3518 1327.8862 1372.8422 1377.2555 1383.3433 1387.0320 1390.3637 1406.9509 1412.0526 1446.1860 1449.8546 1458.8497 1464.5960 1470.5083 1476.5006 1476.7375 1481.1369 1484.6043 1495.9559 1563.9289 1592.6290 2968.6779 2974.5129 2977.9868 2980.4914 2999.4616 3018.5315 3054.4130 3057.0420 3064.8574 3072.0632 3078.9297 3087.7629 3089.1871 3093.6414 3098.5035 3119.0438 3156.4371 3159.0956 3176.6327 3179.8403 5.1267 3.8708 5.0371 4.5596 2.2704 2.9772 3.3584 5.3127 5.4613 6.6977 9.5786 4.1053 1.0942 7.9503 2.9667 2.4710 2.6247 1.4014 1.4791 1.9951 1.9399 2.0239 6.5178 4.5109 3.2631 9.9601 6.5893 4.2563 2.6713 4.9980 2.8698 3.4800 2.9414 5.1039 10.5341 5.6173 4.8116 7.0935 14.7586 6.8289 4.1529 1.1372 3.5786 11.2510 1.2474 1.4452 1.2481 13.5388 1.8368 1.4823 1.4707 1.3364 1.2083 1.3774 7.4383 1.5124 1.4977 2.7680 6.1975 1.8689 1.2606 1.3394 2.1783 1.7857 1.1248 1.3855 3.0033 2.0673 1.4669 1.2284 1.1037 1.3762 2.8500 10.9415 1.1916 1.1894 1.1939 1.1203 1.1719 2.1142 1.0436 1.0492 1.0541 1.0633 1.0499 1.0457 1.0528 1.0672 1.0536 6.1688 8.2137 1.0378 1.0360 1.0367 1.0354 1.0603 1.0568 1.1004 1.0958 1.0979 1.0975 1.0997 1.1003 1.1014 1.1016 1.1012 1.1093 1.0893 1.0892 1.0965 1.0975 0.0001 0.0015 0.0023 0.0025 0.0055 0.0088 0.0124 0.0279 0.0396 0.0497 0.1207 0.0579 0.0217 0.1630 0.0734 0.0734 0.0805 0.0437 0.0525 0.0776 0.0780 0.0892 0.3529 0.2532 0.1921 0.6590 0.5279 0.3565 0.2324 0.4831 0.2804 0.3656 0.3506 0.6654 1.6543 0.9382 1.0377 1.5599 3.4601 1.8947 1.2238 0.3730 1.2595 4.0222 0.5100 0.5929 0.5438 6.2287 0.8818 0.7540 0.7557 0.7274 0.6629 0.7720 4.2111 0.9232 0.9266 1.7648 4.0169 1.2283 0.8371 0.9590 1.5707 1.3808 0.9157 1.2039 2.7567 1.9039 1.3598 1.1871 1.0911 1.4297 3.1648 12.2280 1.3435 1.3482 1.3599 1.3065 1.3767 2.6053 1.2925 1.3156 1.3322 1.3547 1.3485 1.3435 1.3608 1.3858 1.3892 8.8896 12.2749 5.3889 5.4006 5.4168 5.4192 5.6206 5.6731 6.0487 6.0336 6.0762 6.1027 6.1424 6.1809 6.1929 6.2119 6.2288 6.3581 6.3944 6.4047 6.5190 6.5383 1.1402 0.1711 0.8571 1.4114 0.2790 0.4071 0.4980 3.2269 2.1335 2.1636 3.4759 3.6572 0.1737 11.0548 0.8593 1.3043 0.7004 0.5828 0.1363 4.8265 7.4072 4.7561 14.7199 5.1290 1.4791 29.7469 2.1939 16.5899 0.6865 6.0010 0.0102 6.8141 1.6934 29.0711 79.4042 95.6933 2.7360 0.6002 81.2254 52.7735 11.0452 20.0863 0.4242 86.3053 1.0748 46.3572 1.5052 92.3879 10.4931 0.6008 1.2763 0.0044 0.0678 0.0692 75.5730 3.2569 2.8121 5.0539 70.2005 4.1720 3.9169 3.8384 27.4426 147.2946 12.2112 1.0386 11.4678 9.0068 8.7457 1.1344 1.5461 4.1479 19.1158 0.7320 22.9593 9.5316 46.8857 19.4944 11.8855 61.4412 2.7857 2.2644 0.9666 3.5073 6.4908 15.8248 8.1679 12.2670 16.1435 35.4081 1.1818 27.3172 14.0981 60.8181 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