Gaussian 09 GINC-KIMIK2071 CBGUSER 000284656 EM64L-G09RevD.01 29-Mar-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 458.05979999999977 0 1 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27081.inp" -scrdir="/scratch/" chk=000284656.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 000284656 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 79 32 16 16 16 14 12 12 12 12 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 78.9183361 78.9183361 31.9720718 15.9949146 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 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 3 3 0 0 0 0 2 0 0 0 0 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 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 R40 R41 1 2 3 3 3 3 6 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 11 11 4 5 7 14 13 8 10 9 25 26 11 27 28 12 15 13 13 16 18 19 17 29 20 30 20 33 21 31 22 32 34 23 35 23 36 24 37 38 39 1.9668 1.9699 1.4492 1.4483 1.7566 1.7119 1.2073 1.4925 1.4392 1.539 1.114 1.1224 1.5173 1.1145 1.1131 1.4116 1.4095 1.5482 1.4846 1.4093 1.4 1.4019 1.3919 1.1004 1.3911 1.0952 1.4014 1.0917 1.394 1.0957 1.3931 1.0974 1.0885 1.4065 1.0888 1.4073 1.0888 1.4906 1.1029 1.0989 1.0994 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 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 A71 A72 4 4 4 5 5 7 3 3 8 7 7 7 9 9 25 8 8 8 11 11 27 7 7 12 1 1 1 2 2 9 10 10 13 6 6 11 3 3 18 10 10 17 12 12 20 15 15 20 14 14 21 14 14 22 16 16 17 18 18 23 19 19 23 21 21 22 23 23 23 37 37 38 3 3 3 3 3 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 5 7 14 7 14 14 8 10 10 9 25 26 25 26 26 11 27 28 27 28 28 12 15 15 2 9 13 9 13 13 13 16 16 11 12 12 18 19 19 17 29 29 20 30 30 20 33 33 21 31 31 22 32 32 17 34 34 23 35 35 23 36 36 22 24 24 37 38 39 38 39 39 118.8826 104.4756 111.0576 108.2033 110.3709 102.3212 115.828 120.3092 114.1965 111.9924 111.1527 107.8959 109.1538 109.6893 106.8105 113.5558 107.4457 110.3408 111.0243 108.9777 105.165 119.3597 121.3932 119.2323 107.6238 111.8118 104.0331 108.9755 108.8652 115.2019 124.6371 119.3975 115.8806 120.0126 121.8986 118.0859 120.6125 119.5423 119.8344 120.4673 120.5025 119.0296 120.9521 118.7644 120.2813 120.5022 119.6154 119.8815 120.2051 120.1384 119.656 120.223 119.9762 119.7951 119.4442 120.3251 120.2302 120.1197 119.858 120.0212 120.0829 119.943 119.9736 119.5286 120.3511 120.1167 110.4953 112.8498 112.5399 106.8388 106.8178 106.9384 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 5 5 14 14 4 4 5 5 7 7 3 3 3 10 10 10 3 3 8 8 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 15 15 7 7 12 12 1 1 2 2 9 9 10 10 16 16 10 10 13 13 3 3 19 19 3 3 18 18 10 10 29 29 12 12 30 30 15 15 33 33 14 14 31 31 14 14 32 32 18 18 35 35 19 19 36 36 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 8 10 8 10 8 10 18 19 18 19 18 19 9 25 26 9 25 26 12 15 12 15 11 27 28 11 27 28 11 27 28 1 2 13 1 2 13 1 2 13 13 16 13 16 17 29 17 29 6 12 6 12 6 12 6 11 6 11 20 30 20 30 21 31 21 31 22 32 22 32 20 33 20 33 17 34 17 34 16 34 16 34 23 35 23 35 23 36 23 36 22 24 22 24 21 24 21 24 37 38 39 37 38 39 20.7997 164.9342 -106.792 37.3425 136.6629 -79.2026 -163.946 17.2522 -29.9128 151.2853 85.0602 -93.7416 -156.4651 81.1445 -35.6513 57.2126 -65.1779 178.0264 140.6842 -37.9029 -74.6364 106.7764 33.0081 156.1869 -89.674 156.5302 -80.291 33.848 -86.7609 36.4179 150.5569 38.7086 157.5551 -79.7809 -82.486 36.3605 159.0245 162.139 -79.0145 43.6495 -1.5216 -178.0291 177.0964 0.5889 178.3493 -1.9306 -0.2396 179.4805 82.3894 -98.222 -32.1425 147.2461 -154.8654 24.5232 -147.1991 33.4244 29.419 -149.9574 -0.8097 178.6475 -177.6161 1.8411 -178.2039 2.0682 0.5945 -179.1334 178.1197 -2.7502 -0.6916 178.4384 0.0928 179.7498 -179.6315 0.0255 0.662 -179.5883 -178.787 0.9627 -0.2999 179.9502 -179.9559 0.2941 0.0915 179.7067 179.8208 -0.564 0.1017 -179.6584 -179.0299 1.21 -0.6784 178.6342 179.707 -0.9803 0.5816 -178.7327 -179.6584 1.0273 -94.2608 25.2837 146.4274 85.0478 -155.4077 -34.264 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|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-06 227 234 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= 15576 NPrTT= 77546 LenC2= 14112 LenP2D= 44481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 280 RedAO= T EigKep= 5.43D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00094 0.00225 0.00353 0.00831 0.00893 0.01268 0.01571 0.01613 0.01717 0.01867 0.01909 0.02009 0.02062 0.02075 0.02079 0.02102 0.02113 0.02124 0.02129 0.02134 0.02142 0.02164 0.02172 0.02264 0.03182 0.03902 0.04234 0.04678 0.05126 0.06208 0.07162 0.07321 0.07480 0.08630 0.08816 0.08994 0.10266 0.10553 0.11382 0.12077 0.12584 0.14048 0.15410 0.15757 0.15874 0.15972 0.15981 0.15994 0.15998 0.16003 0.16006 0.16014 0.16025 0.16168 0.16329 0.17238 0.17732 0.18514 0.19906 0.20992 0.21984 0.21991 0.22115 0.22599 0.23268 0.23315 0.24131 0.24379 0.24918 0.25057 0.25586 0.25832 0.26558 0.27995 0.30014 0.30399 0.31509 0.32089 0.32198 0.32390 0.32416 0.33186 0.33359 0.33619 0.33735 0.33804 0.33849 0.34117 0.34201 0.34232 0.34631 0.34924 0.34952 0.35028 0.39412 0.40530 0.41232 0.41948 0.42694 0.44537 0.44733 0.44941 0.45145 0.45849 0.45988 0.46657 0.47765 0.51805 0.92777 1.00263 RFO step: Lambda=-4.43135370D-09. 1 2 0.00047766 0.00000045 0.00000043 0.00000004 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 R40 R41 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 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.82362 3.88069 3.07060 3.08602 3.54779 3.55511 2.37102 2.79711 2.70342 2.92165 2.09884 2.08351 2.90325 2.08590 2.09088 2.70236 2.67888 2.96069 2.83663 2.67735 2.64948 2.65483 2.67075 2.06852 2.66530 2.06942 2.67278 2.07023 2.67092 2.06858 2.66466 2.06838 2.06864 2.68180 2.07058 2.68784 2.07090 2.86680 2.09133 2.08412 2.08780 2.08143 1.79671 1.94892 1.98196 1.88052 1.74556 1.99075 2.05557 2.10571 1.91298 1.96372 1.87464 1.88176 1.93512 1.89620 2.01058 1.88383 1.92245 1.90353 1.86893 1.86982 2.03828 2.15559 2.08773 1.89245 1.93152 1.90136 1.85376 1.82140 2.05406 2.12748 2.08980 2.06397 2.11092 2.11316 2.05677 2.05241 2.06856 2.16156 2.09229 2.08191 2.10880 2.10179 2.06897 2.11237 2.10567 2.08320 2.09431 2.05011 2.10013 2.13290 2.04951 2.11522 2.11842 2.08900 2.09443 2.09974 2.11548 2.08097 2.08673 2.11637 2.07878 2.08802 2.07325 2.11076 2.09913 1.93310 1.94962 1.94391 1.87902 1.86823 1.88665 0.57816 -3.08676 -1.69666 0.92161 2.58819 -1.07673 -2.36634 0.73769 -0.04876 3.05527 2.02570 -1.15345 -2.85939 1.33029 -0.75562 0.82203 -1.27148 2.92579 2.33977 -0.74102 -1.36093 1.84146 0.78544 2.91686 -1.33036 2.92835 -1.22342 0.81254 -1.28117 0.85025 2.88621 1.00410 3.05465 -1.19741 -1.11669 0.93386 2.96499 -3.13448 -1.08393 0.94719 0.00136 -3.07222 3.08464 0.01106 3.07311 -0.04810 -0.00605 -3.12725 0.96565 -2.24842 -1.05280 2.01632 -3.10138 -0.03226 -2.37087 0.84330 0.70368 -2.36534 -0.01424 3.11670 -3.09028 0.04066 3.11224 -0.01923 0.01038 -3.12108 -3.11529 0.03468 -0.01377 3.13619 0.00413 -3.14077 3.12502 -0.01988 0.01228 -3.13577 -3.11840 0.01675 -0.00720 3.14087 3.13773 0.00261 0.00113 -3.13962 3.13239 -0.00836 0.00576 -3.13094 3.13896 0.00226 -0.00841 3.12218 3.13234 -0.02025 0.00484 -3.12583 3.14151 0.01085 -1.87414 0.22032 2.33195 1.25629 -2.93243 -0.82080 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00016 -0.00015 0.00020 -0.00012 0.00015 -0.00016 -0.00007 -0.00007 -0.00011 -0.00011 -0.00003 -0.00004 -0.00011 -0.00011 -0.00014 0.00020 0.00020 0.00017 0.00011 0.00007 -0.00021 -0.00025 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00008 0.00002 0.00011 0.00006 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00005 0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00015 0.00003 0.00014 -0.00002 -0.00013 -0.00003 -0.00015 -0.00197 -0.00189 -0.00196 -0.00185 -0.00177 -0.00184 3.82359 3.88071 3.07068 3.08602 3.54784 3.55491 2.37103 2.79714 2.70348 2.92165 2.09884 2.08351 2.90328 2.08590 2.09088 2.70234 2.67887 2.96071 2.83662 2.67735 2.64949 2.65485 2.67075 2.06852 2.66530 2.06942 2.67278 2.07023 2.67092 2.06858 2.66464 2.06838 2.06864 2.68180 2.07058 2.68784 2.07090 2.86680 2.09132 2.08412 2.08782 2.08139 1.79669 1.94892 1.98202 1.88054 1.74555 1.99072 2.05552 2.10564 1.91293 1.96375 1.87465 1.88176 1.93512 1.89620 2.01058 1.88385 1.92244 1.90352 1.86893 1.86982 2.03823 2.15561 2.08776 1.89246 1.93154 1.90135 1.85373 1.82138 2.05408 2.12746 2.08979 2.06400 2.11091 2.11318 2.05677 2.05246 2.06855 2.16151 2.09227 2.08192 2.10881 2.10178 2.06897 2.11238 2.10567 2.08321 2.09431 2.05013 2.10014 2.13286 2.04954 2.11519 2.11842 2.08901 2.09442 2.09973 2.11549 2.08097 2.08673 2.11637 2.07878 2.08802 2.07324 2.11077 2.09912 1.93314 1.94962 1.94387 1.87906 1.86822 1.88662 0.57832 -3.08691 -1.69646 0.92149 2.58834 -1.07689 -2.36641 0.73762 -0.04887 3.05516 2.02566 -1.15349 -2.85950 1.33018 -0.75576 0.82223 -1.27128 2.92597 2.33989 -0.74094 -1.36114 1.84121 0.78531 2.91673 -1.33048 2.92824 -1.22353 0.81244 -1.28128 0.85014 2.88612 1.00413 3.05468 -1.19741 -1.11668 0.93388 2.96497 -3.13447 -1.08392 0.94718 0.00144 -3.07220 3.08475 0.01112 3.07311 -0.04809 -0.00608 -3.12728 0.96564 -2.24843 -1.05281 2.01631 -3.10135 -0.03223 -2.37091 0.84325 0.70369 -2.36533 -0.01426 3.11669 -3.09035 0.04059 3.11224 -0.01925 0.01039 -3.12110 -3.11528 0.03470 -0.01377 3.13622 0.00411 -3.14077 3.12499 -0.01989 0.01224 -3.13579 -3.11844 0.01672 -0.00714 3.14091 3.13776 0.00262 0.00110 -3.13964 3.13239 -0.00836 0.00575 -3.13093 3.13894 0.00225 -0.00838 3.12233 3.13237 -0.02010 0.00482 -3.12596 3.14148 0.01070 -1.87611 0.21843 2.32999 1.25444 -2.93421 -0.82264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000004 0.003858 0.000478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.583671e-09 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 R40 R41 1 2 3 3 3 3 6 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 11 11 4 5 7 14 13 8 10 9 25 26 11 27 28 12 15 13 13 16 18 19 17 29 20 30 20 33 21 31 22 32 34 23 35 23 36 24 37 38 39 2.0234 2.0536 1.6249 1.6331 1.8774 1.8813 1.2547 1.4802 1.4306 1.5461 1.1107 1.1025 1.5363 1.1038 1.1064 1.43 1.4176 1.5667 1.5011 1.4168 1.402 1.4049 1.4133 1.0946 1.4104 1.0951 1.4144 1.0955 1.4134 1.0946 1.4101 1.0945 1.0947 1.4191 1.0957 1.4223 1.0959 1.517 1.1067 1.1029 1.1048 -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 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 A71 A72 4 4 4 5 5 7 3 3 8 7 7 7 9 9 25 8 8 8 11 11 27 7 7 12 1 1 1 2 2 9 10 10 13 6 6 11 3 3 18 10 10 17 12 12 20 15 15 20 14 14 21 14 14 22 16 16 17 18 18 23 19 19 23 21 21 22 23 23 23 37 37 38 3 3 3 3 3 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 5 7 14 7 14 14 8 10 10 9 25 26 25 26 26 11 27 28 27 28 28 12 15 15 2 9 13 9 13 13 13 16 16 11 12 12 18 19 19 17 29 29 20 30 30 20 33 33 21 31 31 22 32 32 17 34 34 23 35 35 23 36 36 22 24 24 37 38 39 38 39 39 119.2574 102.9441 111.6652 113.5578 107.7458 100.0133 114.0618 117.7754 120.6484 109.6055 112.513 107.4089 107.8167 110.8745 108.6441 115.1978 107.9357 110.1481 109.0642 107.082 107.1327 116.7848 123.5061 119.6184 108.4295 110.6678 108.9398 106.2124 104.3586 117.6892 121.8956 119.7365 118.257 120.9468 121.0754 117.8445 117.5945 118.5196 123.848 119.8794 119.2846 120.8255 120.4237 118.5434 121.03 120.6458 119.3585 119.9954 117.4627 120.3287 122.2059 117.4286 121.1933 121.3764 119.6911 120.0018 120.306 121.2082 119.231 119.5608 121.2591 119.1056 119.6348 118.7884 120.9375 120.2711 110.7586 111.705 111.3777 107.6597 107.0416 108.0972 -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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 5 5 14 14 4 4 5 5 7 7 3 3 3 10 10 10 3 3 8 8 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 15 15 7 7 12 12 1 1 2 2 9 9 10 10 16 16 10 10 13 13 3 3 19 19 3 3 18 18 10 10 29 29 12 12 30 30 15 15 33 33 14 14 31 31 14 14 32 32 18 18 35 35 19 19 36 36 21 21 21 22 22 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 8 10 8 10 8 10 18 19 18 19 18 19 9 25 26 9 25 26 12 15 12 15 11 27 28 11 27 28 11 27 28 1 2 13 1 2 13 1 2 13 13 16 13 16 17 29 17 29 6 12 6 12 6 12 6 11 6 11 20 30 20 30 21 31 21 31 22 32 22 32 20 33 20 33 17 34 17 34 16 34 16 34 23 35 23 35 23 36 23 36 22 24 22 24 21 24 21 24 37 38 39 37 38 33.126 -176.8586 -97.2112 52.8042 148.2924 -61.6921 -135.5814 42.2666 -2.7938 175.0543 116.064 -66.0879 -163.8307 76.2201 -43.2938 47.0987 -72.8505 167.6356 134.0591 -42.4572 -77.9758 105.5079 45.0024 167.1235 -76.2243 167.7819 -70.0969 46.5553 -73.4056 48.7155 165.3677 57.531 175.0188 -68.6063 -63.9816 53.5062 169.8811 -179.5927 -62.1049 54.2701 0.0781 -176.0251 176.7369 0.6337 176.0762 -2.7559 -0.3464 -179.1785 55.3275 -128.8249 -60.3212 115.5264 -177.6959 -1.8483 -135.8407 48.3174 40.318 -135.524 -0.8157 178.574 -177.0599 2.3297 178.318 -1.1016 0.5947 -178.8249 -178.4927 1.9871 -0.7892 179.6907 0.2368 -179.953 179.0506 -1.1392 0.7034 -179.6661 -178.6709 0.9596 -0.4123 179.9584 179.7788 0.1494 0.065 -179.8871 179.4729 -0.4791 0.3298 -179.3897 179.849 0.1295 -0.4818 178.888 179.4701 -1.1601 0.2774 -179.0967 179.9955 0.6214 -107.3803 12.6235 133.611 71.9801 -168.0161 -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|-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 0 458.05979999999977 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.177262 0.000000 3.758186 6.264181 0.000000 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-11.0149 45.0706 36.6131 12.2741 19.0483 -5395.1681 -2700.1010 -3002.1846 197.1793 -354.4650 50.5193 -200.4481 -306.6308 -214.0173 -1356.3403 -1349.0511 -967.2038 -94.2580 -81.0926 57.1793 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 0 458.05979999999977 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307326 0.000000 4.665961 6.603881 0.000000 4.311575 6.771760 1.624894 0.000000 6.213986 7.787237 1.633050 2.810850 0.000000 3.272130 3.225024 5.310220 5.929963 6.540741 0.000000 3.633759 4.859058 1.877411 2.744380 2.939771 3.938572 0.000000 3.340376 4.359274 2.825173 2.973711 3.794062 4.487487 1.480169 0.000000 2.940866 2.887771 4.183040 4.358588 5.198357 3.807174 2.473253 1.546072 0.000000 4.435656 4.854884 2.841561 4.070580 3.430941 3.596647 1.430591 2.529106 2.939157 0.000000 2.023371 2.053575 4.569921 4.785752 5.834119 2.459805 2.899725 2.602533 1.536333 3.176007 0.000000 4.142785 3.963280 4.005015 5.065702 4.801977 2.402453 2.436268 3.252749 2.982238 1.430028 2.627698 0.000000 2.933686 2.875338 4.464377 5.118914 5.630610 1.254691 2.867844 3.317725 2.655545 2.562543 1.566728 1.501081 0.000000 4.916138 7.005922 1.881285 2.904584 2.842338 4.866326 2.879609 4.171844 5.176875 3.324766 5.017587 4.057396 4.424253 0.000000 5.840461 6.082304 3.285596 4.754725 3.173199 4.779007 2.509025 3.553989 4.121158 1.417600 4.545922 2.461371 3.850637 3.765743 0.000000 5.395426 4.632819 5.151435 6.370056 5.692376 2.935386 3.740769 4.576305 4.186889 2.462147 3.791392 1.416791 2.504842 4.981321 2.833415 0.000000 6.774075 6.521709 4.616110 6.124579 4.414686 5.053929 3.783853 4.787909 5.049811 2.450139 5.290231 2.828486 4.327721 4.748752 1.413298 2.442523 0.000000 6.252341 8.091973 2.819316 4.038009 3.045337 5.715594 3.891553 5.280129 6.288701 3.953727 6.164997 4.707024 5.353555 1.402047 3.927162 5.315182 4.645969 0.000000 4.192100 6.593311 2.834911 3.313600 4.131544 4.284617 3.373052 4.489050 5.227022 3.905841 4.704632 4.225860 4.127728 1.404874 4.690091 5.201354 5.582649 2.476614 0.000000 6.593510 5.901546 5.406824 6.823586 5.540136 4.301737 4.267914 5.208214 5.081347 2.840491 4.990335 2.453644 3.809769 5.285489 2.456764 1.410415 1.414373 5.297425 5.812119 0.000000 6.889388 8.740457 4.134022 5.201729 4.452634 6.002063 5.032458 6.446368 7.295097 4.955907 6.922999 5.406564 5.926802 2.406483 4.967895 5.813967 5.414871 1.413391 2.837738 5.827263 0.000000 5.116469 7.388714 4.141643 4.666916 5.243837 4.674326 4.643853 5.820223 6.409799 4.913422 5.674445 4.993461 4.858064 2.405626 5.578737 5.706322 6.223017 2.836731 1.410078 6.288350 2.445645 0.000000 6.421456 8.436771 4.676349 5.479109 5.394761 5.543842 5.359196 6.692787 7.364153 5.381579 6.725585 5.545064 5.722391 2.795470 5.714205 6.003670 6.162203 2.467849 2.468368 6.305619 1.419148 1.422343 0.000000 7.541791 9.454821 6.193368 6.950382 6.862223 6.391977 6.801010 8.129376 8.687259 6.714244 7.902089 6.696150 6.798018 4.312367 7.006797 6.959344 7.260571 3.859150 3.853174 7.244924 2.555197 2.549490 1.517044 0.000000 4.391662 5.039816 3.207370 3.397473 3.722791 5.434222 2.164113 1.110658 2.162107 2.960477 3.517863 3.881232 4.211610 4.812074 3.609183 5.054828 4.844220 5.767967 5.355274 5.455375 7.038634 6.704762 7.459461 8.928231 0.000000 3.002024 4.750454 2.837853 2.372340 4.012842 4.910455 2.093570 1.102546 2.195615 3.405758 2.983203 4.087117 3.879888 4.199443 4.454430 5.474074 5.746540 5.442549 4.348323 6.175828 6.583663 5.720467 6.719890 8.158206 1.797810 0.000000 3.123631 2.937996 4.930595 4.794542 5.944522 4.607547 3.402802 2.158658 1.103809 4.016807 2.164836 4.063025 3.571094 6.053093 5.142257 5.219176 6.084935 7.231063 6.032240 6.121467 8.259493 7.242486 8.281704 9.605574 2.533604 2.435089 0.000000 3.916654 2.997214 4.674087 5.125023 5.431442 4.015954 2.865038 2.189295 1.106444 2.831436 2.140836 2.778947 2.834490 5.655145 3.785404 3.715629 4.505960 6.601738 5.857128 4.480589 7.612428 6.979901 7.794143 9.092785 2.413678 3.097355 1.778249 0.000000 6.344928 6.878790 2.987672 4.456541 2.382625 5.706445 2.753550 3.703184 4.592617 2.173896 5.232221 3.450354 4.732029 3.772157 1.094615 3.927895 2.186563 3.822479 4.916273 3.451868 5.025642 5.886384 5.950802 7.305858 3.537615 4.494170 5.519986 4.345720 0.000000 5.588990 4.435141 6.062492 7.182691 6.724790 2.697769 4.599481 5.324236 4.685895 3.445965 4.014583 2.165459 2.675460 5.745581 3.928230 1.095087 3.442929 6.109060 5.748244 2.186517 6.434652 6.092539 6.432458 7.222336 5.884539 6.165530 5.635186 4.228734 5.022574 0.000000 6.934816 8.586134 2.917207 4.267187 2.525520 6.408669 4.095456 5.438179 6.554481 4.066135 6.656802 5.030320 5.898274 2.171164 3.687354 5.557845 4.391362 1.094645 3.457057 5.289692 2.201155 3.930952 3.470453 4.754370 5.721725 5.690915 7.493729 6.755520 3.329363 6.459645 0.000000 3.214627 5.919141 2.958451 2.998014 4.491472 3.982438 3.194873 4.010313 4.640590 3.984636 4.054348 4.208867 3.786263 2.182777 5.014566 5.357210 6.005564 3.462706 1.094541 6.159059 3.932184 2.189405 3.465779 4.737675 4.978034 3.698527 5.319888 5.419504 5.282961 5.838739 4.349794 0.000000 7.829531 7.564047 5.256429 6.809797 4.731228 6.124317 4.674203 5.655150 6.017682 3.439098 6.359353 3.923999 5.423095 5.403939 2.171576 3.435919 1.095518 5.065792 6.373268 2.179418 5.802028 6.955225 6.714442 7.751764 5.566928 6.604197 7.017647 5.427508 2.511424 4.352122 4.609445 6.889790 0.000000 7.547551 6.595092 6.456699 7.900780 6.502382 4.996888 5.362273 6.279029 6.062975 3.935167 5.910433 3.444482 4.679072 6.224251 3.448296 2.175229 2.182053 6.094839 6.724745 1.094677 6.470718 7.055450 6.943935 7.722538 6.493376 7.258203 7.072258 5.389007 4.357325 2.522355 6.056704 7.123226 2.514454 0.000000 7.958353 9.668535 4.989534 6.128766 5.019812 6.870757 5.919689 7.358804 8.219840 5.700953 7.889183 6.162962 6.816808 3.402238 5.483179 6.386131 5.742199 2.170427 3.933426 6.196962 1.095702 3.439849 2.179179 2.761748 7.869596 7.556436 9.211753 8.452110 5.478703 7.001294 2.532052 5.027863 5.945107 6.705589 0.000000 5.046866 7.391919 5.000983 5.310437 6.232232 4.684025 5.322693 6.361692 6.778509 5.630921 5.850179 5.502615 5.090811 3.401313 6.439410 6.204159 7.044126 3.932596 2.166229 6.945729 3.440006 1.095871 2.182992 2.752313 7.331160 6.181316 7.535489 7.413827 6.831911 6.426492 5.026779 2.513120 7.837216 7.675867 4.347472 0.000000 7.531380 9.139615 6.661728 7.494201 7.394977 5.972723 6.982570 8.304578 8.677365 6.734270 7.762734 6.491505 6.539177 4.806681 7.069583 6.591039 7.161272 4.438389 4.253317 6.936836 3.204496 2.948007 2.171700 1.106687 9.143671 8.420536 9.616489 9.015088 7.519326 6.702510 5.334321 5.051160 7.691177 7.313257 3.401688 2.957758 0.000000 8.509160 10.355077 6.683145 7.538853 7.116386 7.278194 7.425578 8.810238 9.452783 7.261085 8.764594 7.344831 7.618164 4.835738 7.354895 7.504905 7.519299 4.081359 4.642760 7.599624 2.672784 3.464275 2.180658 1.102871 9.526739 8.883643 10.404668 9.795983 7.566158 7.821975 4.793722 5.612426 7.865708 7.998908 2.426198 3.811118 1.783706 0.000000 7.692245 9.848763 6.677545 7.204725 7.466641 6.868897 7.359348 8.597543 9.158176 7.438134 8.314941 7.410124 7.333409 4.830511 7.853111 7.787450 8.210706 4.564382 4.156192 8.186627 3.359576 2.792314 2.178056 1.104815 9.446770 8.496116 10.004918 9.667433 8.127469 8.010632 5.506104 4.898774 8.751139 8.707578 3.643496 2.661668 1.778208 1.787155 0.000000 0.2253512 0.1142506 0.1080613 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= 271 271 271 271 271 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 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= 15576 NPrTT= 77546 LenC2= 14086 LenP2D= 44067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 280 RedAO= T EigKep= 6.32D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 269 269 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1359.82102488282 -1359.40633508771 0.414689795110 -1360.05537194689 -0.649036859176 -1360.28406857069 -0.228696623797 -1360.46030473873 -0.176236168041 -1360.48887234564 -0.028567606915 -1360.49283336776 -0.003961022118 -1360.49377015690 -0.000936789139 -1360.49382132442 -0.000051167519 -1360.49383292050 -0.000011596081 -1360.49383520953 -0.000002289032 -1360.49383550531 -0.000000295777 -1360.49383554679 -0.000000041484 -1360.49383555008 -0.000000003282 -1360.49383555098 -0.000000000902 -1360.49383555104 -0.000000000064 -1360.49383555114 -0.000000000095 -1360.49383555 17 1.339229621688e+03 -7.699753341386e+03 2.739052260437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257188 IEndB= 257188 NGot= 402653184 MDV= 402491317 LenX= 402491317 LenY= 402412476 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. 6.94710989e-01 1.00664548e+00 -2.10627939e-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 35 16 8 8 8 7 6 6 6 6 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 0.015812173 -0.020781191 -0.012896027 -0.015865105 -0.003446380 -0.011794607 -0.029028698 0.034897862 -0.103727421 -0.026100063 -0.171921859 0.044613534 0.050202829 0.119775911 0.130081184 0.000219299 0.026148726 -0.071777411 -0.047759619 0.017331276 -0.005485653 0.007340535 -0.014655855 0.010009285 -0.011592146 -0.002989258 0.011782674 0.010115846 -0.011388212 0.006968531 -0.005016694 0.004522781 0.005979772 -0.001473536 0.000660924 -0.003886042 -0.000696993 -0.021899318 0.055955682 0.043518847 0.001894286 -0.048592185 0.005976774 -0.002523082 0.016517972 -0.005663818 0.003551105 -0.009756928 0.001391598 0.010905025 0.004316638 -0.006273651 0.014185317 0.011545567 -0.008446374 -0.015979731 0.005716744 -0.000686089 0.010383462 -0.001146398 0.000857802 0.000036737 -0.001519671 0.001717799 0.000383199 -0.000136613 0.004680911 0.000447135 -0.003483479 0.008638863 0.000862052 -0.011484554 0.000863472 0.000018328 -0.002565139 -0.001565804 0.012087437 -0.002410263 0.005211077 0.004041395 -0.002081530 0.003679761 -0.000986371 -0.003499347 -0.003458487 -0.000304957 -0.006449015 -0.000037018 -0.001769139 -0.000349500 -0.000031437 -0.000600544 0.001322377 0.000660445 0.001570968 0.001663707 0.000513276 0.001512732 0.002236821 -0.001083049 0.004108456 -0.001106197 0.002113133 0.003388623 -0.000717151 0.001123422 -0.003576604 -0.001919307 -0.001362648 0.000364608 -0.003019340 0.001030296 0.003316903 0.001177154 0.000473072 -0.003572749 -0.000083862 0.171921859 0.029164914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1360.58235853831 -1360.58236386286 -0.000005324556 -1360.58236316944 0.000000693422 -1360.58236389629 -0.000000726849 -1360.58236391927 -0.000000022980 -1360.58236391970 -0.000000000434 -1360.58236392009 -0.000000000389 -1360.58236392018 -0.000000000085 -1360.58236392013 0.000000000047 -1360.58236392 9 1.337083399260e+03 -7.572297010611e+03 2.676955970451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257188 IEndB= 257188 NGot= 402653184 MDV= 402491317 LenX= 402491317 LenY= 402412476 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -88.311821 -18.786386 -18.776177 -18.774492 -14.052777 -10.035491 -10.027206 -9.979441 -9.967808 -9.958991 -9.947783 -9.945974 -9.945031 -9.941166 -9.940805 -9.936922 -9.936172 -9.932689 -9.932141 -9.931446 -9.930429 -9.910525 -7.902368 -5.922061 -5.920896 -5.919478 -0.986501 -0.985308 -0.889371 -0.878913 -0.814544 -0.805655 -0.798046 -0.741561 -0.736420 -0.725110 -0.720485 -0.707225 -0.697775 -0.672790 -0.638655 -0.618735 -0.611126 -0.580594 -0.576398 -0.553847 -0.541081 -0.518893 -0.501841 -0.475576 -0.465737 -0.463776 -0.450728 -0.445480 -0.438193 -0.431796 -0.417564 -0.411458 -0.410986 -0.409446 -0.405582 -0.398862 -0.396919 -0.393189 -0.378641 -0.370059 -0.362848 -0.360336 -0.348116 -0.344887 -0.342479 -0.340614 -0.334255 -0.329241 -0.327771 -0.285210 -0.278789 -0.264353 -0.261833 -0.260227 -0.257780 -0.256759 -0.254875 -0.251092 -0.249872 -0.246667 -0.244201 -0.232390 -0.214108 -0.131988 -0.104565 -0.099245 -0.083877 -0.068228 -0.063478 -0.060818 -0.028531 -0.021723 -0.005493 0.006991 0.026327 0.034988 0.043763 0.056899 0.064200 0.069333 0.071218 0.078285 0.082808 0.087806 0.096678 0.099869 0.103575 0.113064 0.121843 0.123750 0.131349 0.132563 0.136298 0.139461 0.150806 0.153050 0.154876 0.156544 0.164141 0.171548 0.172770 0.179514 0.190800 0.195238 0.204232 0.206152 0.215186 0.220757 0.224968 0.236792 0.247335 0.258832 0.260157 0.266422 0.267091 0.272576 0.280428 0.290796 0.296894 0.305655 0.308331 0.317669 0.322532 0.326596 0.330086 0.333495 0.334833 0.344390 0.347710 0.350184 0.361023 0.363911 0.367690 0.370936 0.377740 0.383640 0.384908 0.391844 0.396082 0.397892 0.400286 0.407856 0.411965 0.417274 0.427280 0.430652 0.443283 0.451004 0.457755 0.458422 0.464567 0.465937 0.477955 0.489416 0.492367 0.498435 0.504748 0.513965 0.523406 0.532245 0.538828 0.541307 0.554567 0.556803 0.577881 0.592043 0.601324 0.605839 0.612907 0.618640 0.633488 0.640641 0.655161 0.668489 0.678180 0.701846 0.707941 0.714220 0.719474 0.725607 0.740609 0.770008 0.777145 0.797954 0.806455 0.821518 0.832593 0.868853 0.876861 0.882256 0.891709 0.914302 0.924686 0.928743 0.939631 0.949562 0.967436 0.980430 0.994586 1.003687 1.006091 1.017216 1.031322 1.046341 1.056081 1.077505 1.084940 1.093275 1.108220 1.125998 1.155237 1.168036 1.179555 1.203550 1.207740 1.221956 1.262309 1.314494 1.346563 1.388738 1.414759 1.450402 1.457351 1.495257 1.621738 1.698726 5.077934 5.113072 5.178046 7.088497 7.392262 7.438856 22.276496 22.281018 22.453278 22.505961 22.519971 22.538470 22.553664 22.557353 22.594885 22.598664 22.630359 22.634097 22.655986 22.662601 22.686898 22.757628 22.760954 31.540333 41.433440 41.446548 41.530482 191.662848 121.098258 29.116157 29.118555 29.118484 22.046681 15.961738 15.955469 15.955279 15.953086 15.958027 15.952504 15.956692 15.955983 15.954286 15.954294 15.954350 15.955631 15.954929 15.955624 15.954806 15.953907 15.955868 18.408073 17.470460 17.475978 17.477261 2.559037 2.616061 2.839320 1.870369 1.534258 1.060804 1.550169 1.683730 0.561747 1.327098 1.632383 1.625135 1.686464 1.851241 1.539479 1.914225 1.682896 1.468795 1.512273 1.513805 1.543532 1.402627 1.482310 1.601125 1.327458 1.379209 1.365676 1.350030 1.416918 1.586020 1.283770 1.759698 1.509543 1.444911 1.180999 2.161373 1.270324 0.969178 1.508646 1.536385 1.171409 1.203123 1.219766 1.203429 1.413388 1.486037 1.339746 1.405224 1.353250 1.627023 0.885319 1.145366 1.374564 1.413534 1.379331 1.279795 1.369953 1.874361 0.926368 2.074584 1.680014 2.241076 1.793638 1.782257 2.879502 1.521659 1.996594 1.390754 1.658754 1.635020 2.504381 1.785990 2.709676 2.759818 0.455840 0.490274 0.376980 0.553112 1.206331 1.104409 1.304585 0.817691 1.062587 1.510152 1.361959 1.210000 1.119859 1.208031 1.353955 1.253347 1.262335 1.350155 1.563659 1.244037 1.348641 1.333442 1.475001 1.253157 0.978742 1.463872 1.209008 1.231965 1.122866 1.290870 1.222050 1.469037 1.455240 1.466380 1.411616 1.452179 1.204392 1.425338 1.469111 1.518785 1.341763 1.440918 1.525979 1.537320 1.551973 2.049599 1.692452 2.019898 1.908670 1.409477 1.719140 1.611834 1.625604 1.837073 2.070039 1.972494 2.102890 1.686191 1.660105 1.798423 1.840504 2.020441 1.858625 1.816392 2.025633 1.423868 1.929360 1.724652 1.823093 1.952077 1.686301 1.879035 1.756635 1.751163 2.444424 1.743520 1.762147 2.058702 1.575111 1.632789 1.901874 2.081236 1.809195 1.684072 1.924091 2.424404 2.101472 1.916171 2.091454 1.920740 2.244705 2.784496 2.924375 3.237986 2.489822 2.299512 2.051426 2.197498 2.128047 2.336463 2.351327 2.558562 2.505168 2.454544 2.405681 2.466469 2.236340 2.518104 2.518254 2.668584 2.465339 2.519976 2.587822 2.676260 3.012676 2.782926 2.769700 2.885458 2.932005 2.907954 2.969584 2.921660 2.993715 2.997065 2.963638 2.927832 2.987739 3.005676 3.042957 3.130823 2.624506 3.090094 2.749474 2.687565 3.143820 2.616693 2.698361 2.822469 2.710638 2.746481 2.809560 2.905908 2.570617 2.961948 2.852025 4.035667 3.168317 3.518798 3.085841 4.194132 4.686765 5.133888 13.858358 13.847869 13.839603 3.438887 14.911557 18.160342 57.403263 57.403600 57.410804 57.409800 57.404847 57.402273 57.407283 57.404299 57.402332 57.387917 57.380756 57.383969 57.394529 57.398431 57.396714 57.384311 57.382625 80.069098 105.853840 105.851598 105.841644 495.448697 1.337083399260D+03 PT21377.300S 2018-03-29T16:15:44.000+02:00 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 Br S O O O N C C C C 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 0.157725 0.122469 1.114562 -0.552072 -0.542976 -0.124385 -0.611362 -0.399205 -0.379019 0.325141 -0.754664 0.205501 0.266136 -0.064844 -0.301754 -0.351304 -0.243740 -0.205664 -0.277767 -0.250008 -0.394050 -0.356597 0.486673 -0.819489 0.247086 0.300432 0.279434 0.255254 0.315138 0.274719 0.272101 0.307542 0.240999 0.243243 0.250158 0.247862 0.251273 0.231785 0.233668 0.00000 -10.03549 -10.02721 -9.97944 -9.96781 -9.95899 -9.94778 -9.94597 -9.94503 -9.94117 -9.94080 -9.93692 -9.93617 -9.93269 -9.93214 -9.93145 -9.93043 -9.91053 -7.90237 -5.92206 -5.92090 -5.91948 -0.98650 -0.98531 -0.88937 -0.87891 -0.81454 -0.80566 -0.79805 -0.74156 -0.73642 -0.72511 -0.72049 -0.70723 -0.69778 -0.67279 -0.63866 -0.61873 -0.61113 -0.58059 -0.57640 -0.55385 -0.54108 -0.51889 -0.50184 -0.47558 -0.46574 -0.46378 -0.45073 -0.44548 -0.43819 -0.43180 -0.41756 -0.41146 -0.41099 -0.40945 -0.40558 -0.39886 -0.39692 -0.39319 -0.37864 -0.37006 -0.36285 -0.36034 -0.34812 -0.34489 -0.34248 -0.34061 -0.33426 -0.32924 -0.32777 -0.28521 -0.27879 -0.26435 -0.26183 -0.26023 -0.25778 -0.25676 -0.25487 -0.25109 -0.24987 -0.24667 -0.24420 -0.23239 -0.21411 -0.13199 -0.10457 -0.09924 -0.08388 -0.06823 -0.06348 -0.06082 -0.02853 -0.02172 -0.00549 0.00699 0.02633 0.03499 0.04376 0.05690 0.06420 0.06933 0.07122 0.07828 0.08281 0.08781 0.09668 0.09987 0.10358 0.11306 0.12184 0.12375 0.13135 0.13256 0.13630 0.13946 0.15081 0.15305 0.15488 0.15654 0.16414 0.17155 0.17277 0.17951 0.19080 0.19524 0.20423 0.20615 0.21519 0.22076 0.22497 0.23679 0.24734 0.25883 0.26016 0.26642 0.26709 0.27258 0.28043 0.29080 0.29689 0.30566 0.30833 0.31767 0.32253 0.32660 0.33009 0.33350 0.33483 0.34439 0.34771 0.35018 0.36102 0.36391 0.36769 0.37094 0.37774 0.38364 0.38491 0.39184 0.39608 0.39789 0.40029 0.40786 0.41197 0.41727 0.42728 0.43065 0.44328 0.45100 0.45776 0.45842 0.46457 0.46594 0.47796 0.48942 0.49237 0.49844 0.50475 0.51397 0.52341 0.53225 0.53883 0.54131 0.55457 0.55680 0.57788 0.59204 0.60132 0.60584 0.61291 0.61864 0.63349 0.64064 0.65516 0.66849 0.67818 0.70185 0.70794 0.71422 0.71947 0.72561 0.74061 0.77001 0.77715 0.79795 0.80646 0.82152 0.83259 0.86885 0.87686 0.88226 0.89171 0.91430 0.92469 0.92874 0.93963 0.94956 0.96744 0.98043 0.99459 1.00369 1.00609 1.01722 1.03132 1.04634 1.05608 1.07750 1.08494 1.09328 1.10822 1.12600 1.15524 1.16804 1.17956 1.20355 1.20774 1.22196 1.26231 1.31449 1.34656 1.38874 1.41476 1.45040 1.45735 1.49526 1.62174 1.69873 5.07793 5.11307 5.17805 7.08850 7.39226 7.43886 22.27650 22.28102 22.45328 22.50596 22.51997 22.53847 22.55366 22.55735 22.59489 22.59866 22.63036 22.63410 22.65599 22.66260 22.68690 22.75763 22.76095 31.54033 41.43344 41.44655 41.53048 191.66285 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 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-0.42493 -1.20508 -0.63045 -0.11979 -0.19316 0.14861 -0.21551 0.12347 0.28783 0.03792 0.28919 -0.13598 -0.36202 -0.11303 -0.01214 -0.71035 0.27854 2.06938 -0.35133 -0.36862 0.10039 -0.04457 0.04031 -0.13766 -0.03175 -0.07777 -0.10900 0.11690 -0.04013 0.69259 -0.03360 0.00766 0.05107 0.01381 -0.01708 0.00315 -0.02240 -0.03452 0.06093 -0.00424 0.01425 0.01907 -0.02972 0.00251 -0.04383 -0.05141 0.03656 0.00226 -0.01769 0.01106 -0.00058 0.01164 -0.00639 -0.09600 0.01040 -0.01154 -0.09834 0.00367 -0.00329 -0.00359 0.00265 -0.00403 0.00095 0.00001 -0.00770 0.00255 -0.00686 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21786 0.76746 1.28740 0.98515 1.36219 0.46306 0.23289 0.51337 0.03191 0.01718 0.03022 1.21882 0.76585 1.00428 1.35505 1.27062 0.24977 0.52630 0.44838 0.02069 0.02869 0.02298 0.74106 1.22733 0.97847 1.00435 1.14171 0.59312 1.79629 1.79667 1.79696 0.21023 0.20813 0.20902 0.67963 0.70580 0.69976 0.52058 0.30175 0.44317 1.13287 0.85887 0.98162 1.01733 1.21255 0.81260 1.23461 0.48745 0.27933 0.49483 1.13285 0.85890 0.97926 1.01170 1.18006 1.08399 0.99946 0.47224 0.42599 0.37632 1.13257 0.85906 0.98172 0.87719 1.05507 1.23607 1.06401 0.33907 0.39629 0.20039 1.15946 0.83071 0.81327 0.90613 0.86350 0.98472 1.13191 0.22466 0.17127 0.44731 1.17433 0.81415 0.73288 0.64684 0.78345 0.93387 0.90961 0.03455 0.18223 0.15575 1.17429 0.81410 0.72699 0.62710 0.89920 0.95221 0.81394 0.15052 0.23708 0.00649 1.17438 0.81386 0.75950 0.38188 0.83640 0.83754 0.89315 0.17573 -0.12375 -0.06554 1.17490 0.81367 0.72656 0.93176 0.74614 0.76165 0.87047 0.23145 0.17811 0.19192 1.17434 0.81381 0.75364 0.45954 0.82509 0.90831 0.87824 0.18572 -0.07076 -0.15740 1.17465 0.81371 0.79163 0.35617 0.73819 0.84794 0.86341 0.10056 0.04627 0.03797 1.17444 0.81386 0.75001 0.56817 0.83901 0.90329 0.83169 0.07634 0.09725 -0.03274 1.17438 0.81399 0.75326 0.55566 0.79596 0.90269 0.91982 0.23363 -0.00600 0.19148 1.17441 0.81398 0.75652 0.56453 0.77282 0.90695 0.92353 0.21086 0.02828 0.18720 1.17444 0.81410 0.75857 0.54576 0.76702 0.93165 0.89731 0.20696 0.07864 0.04277 1.17439 0.81402 0.75628 0.54827 0.83997 0.83843 0.93463 0.04016 0.13760 0.17108 1.17439 0.81399 0.75811 0.53554 0.88106 0.85594 0.87534 0.16298 0.18377 -0.02787 1.17440 0.81414 0.75447 0.54138 0.77849 0.93930 0.89115 0.19531 0.13260 0.02354 1.17440 0.81405 0.75350 0.55458 0.86922 0.85418 0.88534 0.21550 0.21114 0.06072 1.17439 0.81405 0.75375 0.55778 0.85040 0.84990 0.90978 0.08298 0.15480 0.18932 1.17447 0.81403 0.76348 0.39046 0.84316 0.82764 0.88673 -0.03527 -0.02352 -0.09306 1.17418 0.81433 0.72335 0.73499 0.90350 0.93285 0.89974 0.19578 0.23547 0.18466 0.51249 0.24446 0.50559 0.20206 0.50638 0.20844 0.50731 0.22763 0.50624 0.19360 0.51134 0.21982 0.50605 0.20573 0.50702 0.21319 0.51439 0.24712 0.51436 0.24497 0.51440 0.24059 0.51329 0.23844 0.50537 0.24991 0.51049 0.26124 0.50746 0.25669 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 Br S O O O N C C C C 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 0.091303 0.088577 0.945982 -0.512064 -0.520763 -0.141452 -0.532951 -0.367667 -0.401926 0.316835 -0.626627 0.229475 0.229496 -0.021327 -0.334870 -0.339078 -0.217220 -0.254832 -0.213264 -0.244783 -0.392639 -0.337162 0.451870 -0.798849 0.243051 0.292350 0.285182 0.265060 0.300153 0.268845 0.288227 0.279792 0.238487 0.240674 0.245011 0.248267 0.244717 0.228276 0.235846 0.00000 6.58580462e-01 1.79994229e+00 -5.18301161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6739 4.5750 -1.3174 5.0466 -150.3672 -160.8015 -181.3084 1.5068 -21.0559 5.9304 13.7918 3.3575 -17.1493 1.5068 -21.0559 5.9304 224.6927 193.7789 -9.9589 49.6015 59.0690 -5.5998 61.4864 63.7542 -9.9301 32.8211 -6392.6574 -2746.1626 -2974.5629 -165.7246 -404.5861 -290.3186 -25.5318 -421.2078 -62.8159 -1635.4447 -1502.1529 -948.1647 -66.8504 -94.0406 -99.3473 0 -1360.5823639 5.579E-9 8.696E-6 10.253866,2.4962391,-12.7501051,1.1202373,-15.6545461,4.4090745 C01 [X(C17H15Br2N1O3S1)] 0.6585805 1.7999423 -0.5183012 @ 0.000004347 -0.000001506 -0.000008837 0.000007052 0.000000649 -0.000003666 0.000015031 0.000047071 -0.000031908 -0.000007048 -0.000040645 0.000003869 -0.000000514 -0.000008876 0.000003377 0.000000886 0.000002116 0.000000041 0.000008362 -0.000016794 -0.000006202 -0.000007464 -0.000003249 -0.000001569 0.000002811 -0.000003285 0.000001289 -0.000002185 0.000013731 -0.000005360 -0.000010278 0.000000106 -0.000008515 0.000001478 -0.000006121 0.000002500 0.000006406 0.000006744 -0.000006679 -0.000023658 -0.000002735 0.000028568 -0.000002322 -0.000006254 0.000003782 -0.000000164 0.000003189 0.000001827 -0.000002860 -0.000001175 0.000005724 0.000001952 -0.000002798 -0.000000593 0.000007399 0.000001111 -0.000006484 -0.000001056 -0.000001590 0.000003033 -0.000000517 0.000002786 0.000005791 0.000000883 0.000002214 0.000002047 0.000000120 0.000003168 -0.000000791 0.000001316 0.000006828 0.000003780 -0.000003243 -0.000005918 -0.000004134 -0.000002344 -0.000003153 -0.000005516 -0.000000359 -0.000003001 -0.000007454 -0.000000859 -0.000003095 -0.000003424 -0.000003040 -0.000004228 0.000002241 0.000000997 0.000002031 0.000001597 -0.000000834 -0.000000764 0.000002818 0.000000660 0.000001636 -0.000002158 -0.000003385 -0.000002516 0.000005301 -0.000000349 0.000000519 0.000005322 -0.000000354 0.000002043 0.000006027 0.000002526 0.000004706 -0.000000572 0.000003635 0.000005996 0.000005379 0.000002880 0.000005327 0.000006338 0.000004091 0.000005731 0.000003209 458.05979999999977 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000284656 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15Br2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.05979999999977 0 1 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28445.inp" -scrdir="/scratch/" chk=000284656-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 000284656 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 79 32 16 16 16 14 12 12 12 12 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 78.9183361 78.9183361 31.9720718 15.9949146 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 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 3 3 0 0 0 0 2 0 0 0 0 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 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| 0.000226 0.000071 0.081262 0.027604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.066441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2197.6752400200 280 638 280 89 89 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 0 458.05979999999977 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307326 0.000000 4.665961 6.603882 0.000000 4.311575 6.771760 1.624894 0.000000 6.213986 7.787237 1.633050 2.810849 0.000000 3.272130 3.225025 5.310220 5.929962 6.540741 0.000000 3.633759 4.859058 1.877412 2.744380 2.939771 3.938571 0.000000 3.340377 4.359275 2.825173 2.973710 3.794062 4.487487 1.480168 0.000000 2.940866 2.887771 4.183041 4.358588 5.198358 3.807173 2.473253 1.546073 0.000000 4.435657 4.854884 2.841561 4.070580 3.430941 3.596647 1.430591 2.529106 2.939157 0.000000 2.023371 2.053576 4.569921 4.785751 5.834119 2.459805 2.899725 2.602534 1.536333 3.176007 0.000000 4.142786 3.963281 4.005015 5.065701 4.801977 2.402453 2.436268 3.252749 2.982238 1.430029 2.627698 0.000000 2.933687 2.875338 4.464378 5.118914 5.630610 1.254691 2.867844 3.317725 2.655544 2.562543 1.566728 1.501082 0.000000 4.916138 7.005922 1.881285 2.904584 2.842338 4.866325 2.879610 4.171844 5.176876 3.324766 5.017587 4.057396 4.424253 0.000000 5.840461 6.082305 3.285596 4.754724 3.173199 4.779007 2.509025 3.553988 4.121159 1.417600 4.545922 2.461371 3.850638 3.765742 0.000000 5.395426 4.632819 5.151434 6.370055 5.692376 2.935387 3.740768 4.576305 4.186888 2.462147 3.791392 1.416791 2.504842 4.981321 2.833415 0.000000 6.774075 6.521709 4.616110 6.124579 4.414687 5.053929 3.783854 4.787909 5.049812 2.450139 5.290231 2.828486 4.327721 4.748752 1.413298 2.442523 0.000000 6.252342 8.091974 2.819316 4.038009 3.045337 5.715594 3.891554 5.280129 6.288702 3.953727 6.164997 4.707024 5.353556 1.402047 3.927162 5.315183 4.645969 0.000000 4.192100 6.593311 2.834911 3.313600 4.131544 4.284616 3.373052 4.489050 5.227022 3.905841 4.704631 4.225859 4.127728 1.404874 4.690091 5.201354 5.582649 2.476615 0.000000 6.593511 5.901547 5.406825 6.823586 5.540136 4.301737 4.267915 5.208214 5.081348 2.840491 4.990336 2.453644 3.809769 5.285489 2.456765 1.410415 1.414373 5.297426 5.812119 0.000000 6.889389 8.740458 4.134022 5.201729 4.452634 6.002063 5.032459 6.446368 7.295097 4.955907 6.922999 5.406564 5.926802 2.406483 4.967895 5.813968 5.414871 1.413392 2.837738 5.827264 0.000000 5.116469 7.388714 4.141644 4.666916 5.243838 4.674326 4.643853 5.820223 6.409799 4.913422 5.674445 4.993461 4.858064 2.405626 5.578737 5.706322 6.223017 2.836732 1.410078 6.288350 2.445645 0.000000 6.421456 8.436772 4.676349 5.479108 5.394760 5.543841 5.359196 6.692787 7.364153 5.381579 6.725585 5.545064 5.722391 2.795469 5.714205 6.003670 6.162203 2.467848 2.468367 6.305618 1.419148 1.422343 0.000000 7.541792 9.454821 6.193368 6.950382 6.862223 6.391976 6.801010 8.129376 8.687259 6.714244 7.902088 6.696150 6.798018 4.312366 7.006797 6.959343 7.260570 3.859150 3.853174 7.244924 2.555197 2.549490 1.517044 0.000000 4.391662 5.039817 3.207370 3.397473 3.722790 5.434221 2.164112 1.110658 2.162107 2.960477 3.517863 3.881232 4.211610 4.812074 3.609182 5.054827 4.844220 5.767967 5.355274 5.455375 7.038634 6.704762 7.459461 8.928231 0.000000 3.002023 4.750454 2.837853 2.372339 4.012842 4.910454 2.093569 1.102546 2.195616 3.405758 2.983203 4.087117 3.879888 4.199444 4.454430 5.474074 5.746541 5.442550 4.348323 6.175828 6.583663 5.720467 6.719889 8.158206 1.797810 0.000000 3.123630 2.937997 4.930595 4.794542 5.944522 4.607546 3.402801 2.158658 1.103809 4.016807 2.164835 4.063025 3.571093 6.053093 5.142257 5.219175 6.084935 7.231063 6.032239 6.121467 8.259492 7.242486 8.281703 9.605573 2.533604 2.435088 0.000000 3.916654 2.997214 4.674087 5.125022 5.431441 4.015954 2.865037 2.189295 1.106444 2.831435 2.140836 2.778948 2.834490 5.655145 3.785404 3.715628 4.505960 6.601738 5.857127 4.480590 7.612428 6.979901 7.794142 9.092785 2.413677 3.097354 1.778249 0.000000 6.344929 6.878792 2.987672 4.456540 2.382624 5.706445 2.753551 3.703184 4.592618 2.173896 5.232222 3.450355 4.732030 3.772157 1.094616 3.927895 2.186563 3.822479 4.916273 3.451870 5.025643 5.886384 5.950802 7.305857 3.537614 4.494170 5.519987 4.345721 0.000000 5.588991 4.435141 6.062493 7.182691 6.724791 2.697770 4.599481 5.324236 4.685895 3.445966 4.014583 2.165459 2.675460 5.745581 3.928230 1.095088 3.442929 6.109061 5.748244 2.186517 6.434652 6.092539 6.432458 7.222335 5.884539 6.165530 5.635186 4.228735 5.022575 0.000000 6.934816 8.586134 2.917206 4.267187 2.525520 6.408668 4.095456 5.438178 6.554481 4.066135 6.656801 5.030320 5.898274 2.171163 3.687354 5.557845 4.391362 1.094644 3.457057 5.289692 2.201155 3.930952 3.470453 4.754370 5.721725 5.690915 7.493728 6.755519 3.329363 6.459645 0.000000 3.214628 5.919142 2.958451 2.998014 4.491472 3.982438 3.194873 4.010313 4.640591 3.984636 4.054348 4.208867 3.786263 2.182777 5.014566 5.357210 6.005565 3.462706 1.094541 6.159059 3.932183 2.189405 3.465779 4.737674 4.978034 3.698527 5.319888 5.419504 5.282961 5.838739 4.349793 0.000000 7.829532 7.564048 5.256428 6.809796 4.731228 6.124317 4.674203 5.655149 6.017682 3.439098 6.359353 3.923998 5.423095 5.403938 2.171576 3.435919 1.095517 5.065792 6.373268 2.179418 5.802028 6.955225 6.714442 7.751764 5.566927 6.604197 7.017647 5.427508 2.511424 4.352122 4.609445 6.889790 0.000000 7.547552 6.595092 6.456699 7.900779 6.502382 4.996888 5.362273 6.279029 6.062974 3.935166 5.910433 3.444481 4.679072 6.224251 3.448296 2.175229 2.182052 6.094839 6.724745 1.094677 6.470718 7.055451 6.943935 7.722537 6.493376 7.258203 7.072257 5.389007 4.357325 2.522354 6.056704 7.123225 2.514453 0.000000 7.958353 9.668535 4.989533 6.128765 5.019812 6.870757 5.919689 7.358803 8.219839 5.700952 7.889182 6.162961 6.816808 3.402237 5.483179 6.386131 5.742198 2.170426 3.933425 6.196962 1.095701 3.439848 2.179178 2.761748 7.869595 7.556436 9.211752 8.452109 5.478702 7.001294 2.532051 5.027862 5.945107 6.705588 0.000000 5.046866 7.391920 5.000983 5.310437 6.232232 4.684025 5.322694 6.361692 6.778510 5.630921 5.850179 5.502614 5.090811 3.401313 6.439410 6.204159 7.044126 3.932596 2.166229 6.945729 3.440006 1.095870 2.182992 2.752313 7.331160 6.181316 7.535488 7.413827 6.831911 6.426492 5.026779 2.513119 7.837217 7.675867 4.347472 0.000000 7.531381 9.139616 6.661728 7.494201 7.394977 5.972723 6.982570 8.304577 8.677365 6.734270 7.762734 6.491505 6.539177 4.806681 7.069583 6.591040 7.161271 4.438388 4.253317 6.936836 3.204496 2.948006 2.171700 1.106686 9.143671 8.420536 9.616488 9.015088 7.519325 6.702510 5.334320 5.051160 7.691177 7.313257 3.401688 2.957759 0.000000 8.509161 10.355077 6.683145 7.538854 7.116387 7.278194 7.425579 8.810237 9.452784 7.261085 8.764594 7.344831 7.618164 4.835738 7.354895 7.504906 7.519298 4.081359 4.642760 7.599624 2.672783 3.464275 2.180658 1.102871 9.526739 8.883643 10.404668 9.795983 7.566158 7.821975 4.793721 5.612426 7.865707 7.998908 2.426198 3.811118 1.783706 0.000000 7.692245 9.848762 6.677545 7.204725 7.466641 6.868896 7.359348 8.597542 9.158175 7.438134 8.314940 7.410124 7.333409 4.830510 7.853110 7.787450 8.210705 4.564382 4.156192 8.186626 3.359575 2.792313 2.178055 1.104815 9.446770 8.496115 10.004917 9.667432 8.127469 8.010632 5.506104 4.898774 8.751139 8.707577 3.643496 2.661668 1.778208 1.787156 0.000000 C17H15Br2NO3S 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 0 458.05979999999977 AuxInfo=1/0/N:24,20,17,16,15,21,22,18,19,9,8,23,14,12,10,13,11,1,2,7,6,4,5,3/E:(6,7)(8,9)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39BrBrSO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s8;s7;s1s2s9;s10;s6s11s12;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s23;s8;s8;s9;s9;s15;s16;s18;s19;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2253512 0.1142506 0.1080613 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= 15576 NPrTT= 77546 LenC2= 14086 LenP2D= 44067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 280 RedAO= T EigKep= 6.32D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 270 270 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1359.85330357930 -1358.75751987197 1.095783707331 -1359.82585567845 -1.068335806487 -1360.40065363292 -0.574797954470 -1360.49077908427 -0.090125451345 -1360.57373374625 -0.082954661979 -1360.57896489013 -0.005231143884 -1360.58113002937 -0.002165139234 -1360.58191473630 -0.000784706936 -1360.58202798870 -0.000113252402 -1360.58203300834 -0.000005019634 -1360.58203438920 -0.000001380859 -1360.58203454594 -0.000000156746 -1360.58203457095 -0.000000025004 -1360.58203457560 -0.000000004654 -1360.58203457586 -0.000000000260 -1360.58203457592 -0.000000000061 -1360.58203457588 0.000000000045 -1360.58203458 18 1.337085196321e+03 -7.572299742536e+03 2.676957271620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257644 IEndB= 257644 NGot= 402653184 MDV= 402490861 LenX= 402490861 LenY= 402412020 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= 402652510 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= 820000000 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. 117 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.67D+02 7.34D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.35D+02 2.55D+00. 117 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.19D+00 1.03D-01. 117 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.49D-04 2.01D-03. 101 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.87D-07 4.04D-05. 15 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.76D-11 3.57D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 4.33D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 587 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.969 15.772 254.597 -3.973 -1.834 238.716 497.246 93.143 554.021 30.929 -3.630 509.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8539.200S 2018-03-29T16:51:31.000+02:00 -88.31179 -18.78638 -18.77616 -18.77446 -14.05275 -10.03546 -10.02720 -9.97943 -9.96780 -9.95899 -9.94777 -9.94597 -9.94502 -9.94117 -9.94081 -9.93691 -9.93617 -9.93268 -9.93213 -9.93144 -9.93042 -9.91053 -7.90235 -5.92204 -5.92088 -5.91946 -0.98649 -0.98530 -0.88936 -0.87891 -0.81452 -0.80563 -0.79803 -0.74157 -0.73638 -0.72510 -0.72049 -0.70724 -0.69777 -0.67278 -0.63865 -0.61874 -0.61112 -0.58060 -0.57639 -0.55385 -0.54107 -0.51888 -0.50182 -0.47556 -0.46572 -0.46377 -0.45072 -0.44548 -0.43819 -0.43179 -0.41755 -0.41145 -0.41099 -0.40944 -0.40560 -0.39886 -0.39692 -0.39319 -0.37863 -0.37005 -0.36284 -0.36034 -0.34811 -0.34489 -0.34247 -0.34062 -0.33425 -0.32923 -0.32777 -0.28520 -0.27874 -0.26433 -0.26181 -0.26021 -0.25777 -0.25674 -0.25487 -0.25108 -0.24982 -0.24665 -0.24420 -0.23238 -0.21410 -0.13198 -0.10456 -0.09921 -0.08388 -0.06822 -0.06347 -0.06082 -0.02853 -0.02171 -0.00547 0.00704 0.02636 0.03501 0.04377 0.05692 0.06421 0.06935 0.07122 0.07831 0.08282 0.08782 0.09669 0.09988 0.10358 0.11308 0.12184 0.12376 0.13136 0.13257 0.13630 0.13947 0.15081 0.15305 0.15487 0.15657 0.16414 0.17154 0.17278 0.17952 0.19078 0.19525 0.20423 0.20616 0.21519 0.22081 0.22495 0.23678 0.24734 0.25887 0.26017 0.26641 0.26713 0.27262 0.28044 0.29082 0.29691 0.30570 0.30835 0.31769 0.32256 0.32659 0.33010 0.33350 0.33483 0.34443 0.34772 0.35024 0.36105 0.36400 0.36772 0.37099 0.37774 0.38365 0.38494 0.39185 0.39609 0.39790 0.40035 0.40793 0.41202 0.41728 0.42735 0.43065 0.44328 0.45108 0.45782 0.45843 0.46457 0.46595 0.47802 0.48943 0.49237 0.49847 0.50474 0.51403 0.52346 0.53226 0.53889 0.54134 0.55459 0.55684 0.57790 0.59206 0.60133 0.60584 0.61292 0.61865 0.63349 0.64066 0.65518 0.66851 0.67816 0.70184 0.70794 0.71421 0.71944 0.72563 0.74065 0.77006 0.77718 0.79796 0.80648 0.82155 0.83260 0.86887 0.87686 0.88227 0.89173 0.91431 0.92470 0.92875 0.93966 0.94958 0.96743 0.98045 0.99461 1.00369 1.00614 1.01719 1.03133 1.04637 1.05608 1.07751 1.08494 1.09328 1.10821 1.12600 1.15526 1.16805 1.17957 1.20354 1.20774 1.22196 1.26230 1.31448 1.34658 1.38876 1.41480 1.45042 1.45736 1.49527 1.62178 1.69873 5.07795 5.11312 5.17809 7.08857 7.39232 7.43891 22.27650 22.28103 22.45330 22.50597 22.51998 22.53848 22.55367 22.55736 22.59489 22.59867 22.63037 22.63410 22.65600 22.66261 22.68690 22.75764 22.76096 31.54036 41.43346 41.44658 41.53048 191.66288 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 Br S O O O N C C C C 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 0.091251 0.088639 0.946532 -0.512162 -0.520922 -0.141482 -0.533154 -0.367639 -0.401766 0.317035 -0.626679 0.229516 0.229530 -0.020993 -0.334905 -0.339135 -0.217272 -0.254970 -0.213547 -0.244738 -0.392705 -0.337037 0.451890 -0.798910 0.243074 0.292292 0.285137 0.264951 0.300138 0.268866 0.288155 0.279730 0.238460 0.240655 0.245052 0.248254 0.244729 0.228285 0.235849 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 20 21 22 23 24 Br Br S O O O N C C C C C C C C C C C C C C C C C 0.091251 0.088639 0.946532 -0.512162 -0.520922 -0.141482 -0.533154 0.167727 0.148321 0.317035 -0.626679 0.229516 0.229530 -0.020993 -0.034767 -0.070269 0.021188 0.033185 0.066183 -0.004083 -0.147653 -0.088784 0.451890 -0.090047 0.00000 8.64319504e-01 1.17127765e+00 -1.35054333e+00 2.77968796e+02 1.57719967e+01 2.54596684e+02 -3.97269440e+00 -1.83394858e+00 2.38716202e+02 -18.1036 -15.2801 -10.1496 -4.2933 -0.0014 0.0012 0.0014 14.3111 20.1818 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 -13.6103 12.9728 19.6620 24.6276 38.8908 43.7931 84.6060 100.2618 103.1352 120.9467 129.9799 142.4137 150.8008 157.6846 189.9212 206.8856 219.4230 227.1222 242.0734 255.9817 283.6416 302.8399 314.4499 318.4821 361.9756 379.8314 397.2954 402.7752 405.4008 439.0693 466.1077 488.7795 504.8650 529.3329 557.5863 586.8468 597.6190 601.7446 619.8527 660.1187 703.6663 714.0578 716.5600 769.6032 774.2786 786.4803 805.6496 817.2108 824.4583 846.1711 866.4322 889.3276 925.7573 935.1233 960.9045 962.7196 969.1980 982.1652 986.0777 995.3872 997.0838 1030.5622 1048.5812 1049.5973 1060.6331 1075.6644 1100.1680 1120.7203 1127.5518 1177.0541 1186.5669 1201.2940 1218.4768 1230.6993 1242.0149 1262.1487 1289.9594 1298.6613 1332.4390 1358.8480 1367.5057 1380.9192 1390.7671 1399.8199 1431.5364 1444.2763 1457.3507 1469.1879 1471.8557 1475.7114 1485.6142 1568.6507 1584.1902 1592.6063 1594.8239 1600.7656 2954.5308 2983.5822 3011.6075 3064.2337 3071.7764 3085.9453 3094.9981 3136.8800 3139.2304 3140.7791 3148.4219 3158.8511 3162.9011 3166.2399 3171.6625 4.1919 7.4770 6.8107 8.3343 1.0632 7.4064 4.8836 6.0809 10.3027 7.0174 9.3930 9.3643 6.3692 13.0324 12.7622 3.2702 8.5547 8.7734 5.6123 7.2095 5.3750 2.7908 4.4696 5.7071 3.9599 4.2292 5.7781 5.9090 3.4336 5.3891 6.3022 4.1658 3.5641 4.2645 6.3015 6.1095 5.8991 4.6468 6.9513 3.7389 3.3076 4.3931 5.2696 2.0501 4.6073 2.5484 9.6560 3.6701 1.4171 1.2491 2.0383 1.5776 4.8539 4.9018 1.3343 1.4500 3.7086 1.4042 1.9333 2.2708 1.4757 3.0944 2.3886 1.6177 2.7798 2.2127 2.1199 1.3021 4.7619 1.0643 1.1472 1.9530 3.0313 1.1559 2.6239 1.4773 1.6328 1.2659 1.3862 1.3442 10.3209 4.6683 3.1047 1.2772 2.2944 1.0935 2.1628 1.0677 2.1602 1.1262 1.1377 6.5006 7.6722 6.0083 6.7494 8.7510 1.0676 1.0381 1.0627 1.0963 1.0952 1.0985 1.0993 1.0863 1.0892 1.0894 1.0901 1.0952 1.0961 1.0968 1.1007 0.0005 0.0007 0.0016 0.0030 0.0009 0.0084 0.0206 0.0360 0.0646 0.0605 0.0935 0.1119 0.0853 0.1909 0.2712 0.0825 0.2427 0.2666 0.1938 0.2783 0.2548 0.1508 0.2604 0.3411 0.3057 0.3595 0.5374 0.5648 0.3325 0.6121 0.8067 0.5864 0.5352 0.7040 1.1543 1.2397 1.2413 0.9914 1.5736 0.9599 0.9649 1.3197 1.5942 0.7154 1.6274 0.9287 3.6927 1.4441 0.5675 0.5269 0.9015 0.7351 2.4510 2.5255 0.7259 0.7918 2.0525 0.7981 1.1076 1.3256 0.8644 1.9363 1.5474 1.0500 1.8425 1.5084 1.5117 0.9636 3.5670 0.8688 0.9516 1.6606 2.6516 1.0315 2.3848 1.3865 1.6008 1.2579 1.4500 1.4624 11.3718 5.2449 3.5382 1.4745 2.7702 1.3439 2.7065 1.3578 2.7572 1.4450 1.4794 9.4245 11.3444 8.9787 10.1145 13.2118 5.4907 5.4445 5.6788 6.0652 6.0887 6.1633 6.2044 6.2981 6.3241 6.3317 6.3666 6.4388 6.4604 6.4783 6.5239 0.4777 2.4872 0.9708 0.2268 0.6544 1.1120 0.1001 0.4996 1.1135 1.8538 1.7766 0.3643 0.3823 2.3544 0.1984 4.0848 6.7101 5.5177 4.0000 6.8538 4.1618 1.0098 10.2734 0.2445 8.4382 3.6041 11.9740 18.4589 5.3924 25.6538 43.3501 41.1255 105.0824 1.6131 45.3346 14.7673 37.6171 66.8190 1.4834 27.9831 2.4508 4.9416 10.0707 33.8075 6.7961 73.3492 69.7098 70.2519 22.3183 3.0141 54.5022 0.7629 25.8981 19.2039 2.6913 3.0969 56.2750 0.5098 1.5744 3.4680 2.4841 23.0055 25.4368 12.3596 24.3591 15.0708 26.6101 5.1704 3.5708 0.4403 7.9333 44.6564 6.1611 17.5869 32.0600 15.5300 40.2998 1.9256 17.2560 2.2117 5.9887 2.1433 11.4231 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