Gaussian 09 GINC-KIMIK2075 CBGUSER 000207069 EM64L-G09RevD.01 9-Nov-2017 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 476.03359999999975 0 1 AuxInfo=1/0/N:27,26,25,23,24,22,21,19,12,15,10,9,8,20,18,17,16,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s1s16;s16;s2s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s19;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7518.inp" -scrdir="/scratch/" chk=000207069.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 000207069 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 79 79 16 16 16 14 14 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 2 0 0 0 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 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 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 R42 R43 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 18 20 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 23 33 24 25 34 26 35 26 36 27 37 27 38 39 40 1.9069 1.9072 1.359 0.9954 1.2101 1.2177 1.4178 1.4256 1.0265 1.4132 1.4249 1.029 1.4001 1.4098 1.4952 1.3983 1.412 1.4932 1.0988 1.4106 1.3886 1.0977 1.0872 1.4102 1.404 1.4115 1.4041 1.3904 1.3966 1.0944 1.3902 1.3965 1.0952 1.4001 1.0908 1.3998 1.0913 1.4002 1.0909 1.3995 1.0912 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 1 1 16 16 16 23 2 2 17 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 25 25 25 26 26 26 27 27 27 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 16 22 22 23 33 33 17 24 24 25 34 34 26 35 35 26 36 36 27 37 37 27 38 38 23 39 39 25 40 40 112.8099 123.8387 118.8562 117.3047 124.6874 118.5774 116.7239 118.2265 118.7486 122.9699 119.4908 123.0338 117.4127 121.2497 118.4033 120.3461 116.6166 122.0082 121.3496 120.5364 118.8806 120.5795 122.5893 125.9228 111.3653 121.9794 122.9577 115.0521 119.1256 120.4774 120.3964 116.9792 123.6092 119.4063 116.8068 123.7985 119.3946 116.4637 122.1361 121.3834 119.1221 119.8315 121.0374 116.7043 121.9927 121.2868 119.153 119.9066 120.9349 118.8157 120.7169 120.4652 120.9442 119.3173 119.7385 118.9468 120.6389 120.413 120.9785 119.2762 119.7453 120.2909 119.6853 120.0219 120.2177 119.7171 120.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 1 1 16 16 16 16 33 33 2 2 17 17 17 17 34 34 18 18 35 35 19 19 36 36 20 20 37 37 21 21 38 38 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 1 22 1 22 23 33 23 33 2 24 2 24 25 34 25 34 26 35 26 35 26 36 26 36 27 37 27 37 27 38 27 38 23 39 23 39 22 39 22 39 25 40 25 40 24 40 24 40 -177.5401 4.2786 10.2906 -165.9025 -169.4737 14.3332 145.5203 -33.6322 -34.712 146.1355 10.6562 -168.1837 -170.6106 10.5496 153.3789 -26.5138 -25.3756 154.7317 -0.0197 179.6387 177.3637 -2.978 -176.9392 1.2549 5.7954 -176.0105 -120.9569 55.082 56.2949 -127.6661 -1.1184 179.2298 175.9229 -3.7289 1.0508 -179.6278 -176.1552 3.1662 -167.4811 11.3461 9.6179 -171.5549 176.7723 -2.9318 -1.3237 178.9722 0.1504 179.8547 -179.1594 0.5448 -2.9408 178.5241 176.249 -2.2861 -179.201 1.8837 1.666 -177.2493 -3.0989 178.3387 176.7987 -1.7637 -178.8439 2.0081 1.2661 -177.8819 -177.235 2.2288 1.2163 -179.3199 -0.0454 179.9285 178.8564 -1.1697 -177.5515 2.0287 0.9342 -179.4856 0.0113 179.9463 179.1503 -0.9147 0.4417 179.9419 -179.0235 0.4767 -1.03 179.4715 178.9962 -0.5023 0.3699 179.9867 -179.2112 0.4055 -0.8464 179.5382 179.2189 -0.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 17766 NPrTT= 90679 LenC2= 14569 LenP2D= 44899. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.47D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00555 0.00760 0.00999 0.01185 0.01367 0.01429 0.01572 0.01644 0.01713 0.01745 0.01824 0.01853 0.01911 0.01986 0.02021 0.02033 0.02061 0.02062 0.02085 0.02085 0.02090 0.02092 0.02106 0.02113 0.02116 0.02122 0.02127 0.02149 0.02152 0.02162 0.02169 0.02270 0.02275 0.02537 0.03092 0.04558 0.04944 0.15153 0.15652 0.15919 0.15971 0.15990 0.16000 0.16000 0.16001 0.16001 0.16006 0.16007 0.16026 0.16037 0.16651 0.17345 0.17938 0.21960 0.21977 0.22063 0.22381 0.22530 0.22911 0.23086 0.23460 0.23560 0.24100 0.24477 0.24609 0.24699 0.24993 0.25047 0.25217 0.25369 0.26622 0.27307 0.32394 0.33336 0.33864 0.33902 0.34007 0.34290 0.34642 0.34674 0.34686 0.34714 0.34927 0.34982 0.35052 0.35442 0.37636 0.39514 0.40765 0.41033 0.41448 0.41645 0.41767 0.41949 0.42825 0.43310 0.43462 0.44048 0.44134 0.44403 0.44650 0.45104 0.45367 0.45723 0.45854 0.46239 0.46727 0.46872 0.47842 0.48578 0.50354 0.51734 0.53310 0.58340 0.79836 0.97882 RFO step: Lambda=-4.84987483D-08. 1 2 3 0.00161905 0.00000119 0.00000000 0.00000076 0.00000005 0.00000005 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 R42 R43 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 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 3.73829 3.73955 2.63025 1.87067 2.38723 2.40106 2.64982 2.67528 1.93828 2.64282 2.67257 1.93620 2.67260 2.69091 2.85700 2.68141 2.67974 2.84227 2.07433 2.67891 2.65285 2.06799 2.07364 2.69332 2.69236 2.69449 2.69219 2.65513 2.66216 2.06258 2.65448 2.66237 2.06257 2.67191 2.06664 2.66939 2.06937 2.67219 2.06670 2.66959 2.06945 2.06821 2.06822 1.94514 2.24135 2.03002 2.01130 2.24339 2.04497 1.99425 2.07048 2.09823 2.11095 2.06825 2.17022 2.04420 2.12422 2.05002 2.10651 2.04946 2.13640 2.09696 2.10776 2.06108 2.11434 2.16830 2.14279 1.97144 2.15441 2.11825 2.01039 2.09817 2.09142 2.09357 2.08633 2.14571 2.05115 2.08033 2.15167 2.05118 2.09057 2.05884 2.13377 2.10138 2.06122 2.12058 2.08780 2.06158 2.13380 2.10104 2.05997 2.12216 2.08255 2.09377 2.10687 2.11261 2.07604 2.09453 2.08261 2.09404 2.10653 2.11299 2.07586 2.09433 2.08491 2.08774 2.11053 2.08473 2.08795 2.11050 -3.09407 0.07633 0.05023 -3.05332 -3.05494 0.12470 3.10613 -0.03570 -0.07156 3.06980 -0.07466 3.08492 3.02816 -0.09544 3.11748 -0.02834 0.01373 -3.13210 -0.00948 -3.07644 3.04289 -0.02407 -3.08757 0.02590 0.14393 -3.02579 -2.17652 0.92766 0.87375 -2.30525 -0.01832 3.04626 -3.12452 -0.05995 0.03027 -3.10779 3.13904 0.00097 2.80652 -0.35266 -0.30014 2.82387 3.09766 -0.03645 -0.01437 3.13471 -0.01428 3.11982 3.12367 -0.02541 -0.00314 3.14041 3.13868 -0.00096 3.13956 -0.00579 -0.00226 3.13557 -0.00771 3.13294 3.13787 -0.00466 -3.13159 0.01609 0.00584 -3.12967 -3.13652 0.00237 0.00315 -3.14114 0.00331 -3.14120 -3.13439 0.00428 -3.14141 0.00042 0.00111 -3.14025 -0.00361 3.13996 3.13168 -0.00794 -0.00210 3.14047 -3.14097 0.00160 -0.00108 3.13952 -3.13973 0.00088 0.00135 -3.14158 -3.14048 -0.00023 -0.00010 -3.14033 3.13950 -0.00073 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 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 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 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0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00006 -0.00008 0.00002 0.00000 0.00006 0.00001 0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00009 -0.00004 -0.00001 -0.00008 0.00003 0.00006 0.00009 -0.00005 0.00000 0.00001 -0.00003 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00007 0.00010 0.00002 0.00012 -0.00011 0.00000 -0.00004 0.00004 -0.00002 0.00012 -0.00013 -0.00005 0.00005 0.00001 0.00000 0.00007 -0.00007 0.00004 0.00005 -0.00008 -0.00002 0.00010 -0.00009 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00007 -0.00008 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00191 -0.00225 -0.00048 -0.00051 -0.00064 -0.00068 0.00009 0.00000 0.00025 0.00017 -0.00009 0.00003 -0.00073 -0.00061 -0.00001 0.00004 0.00061 0.00067 0.00019 0.00059 0.00052 0.00093 -0.00026 0.00008 -0.00061 -0.00027 0.00074 0.00077 0.00109 0.00113 -0.00027 -0.00067 -0.00025 -0.00066 0.00008 0.00023 0.00006 0.00022 -0.00214 -0.00226 -0.00213 -0.00224 0.00010 0.00006 -0.00026 -0.00029 0.00018 0.00021 0.00002 0.00005 -0.00019 -0.00021 -0.00011 -0.00013 0.00021 0.00026 0.00013 0.00018 0.00007 0.00004 0.00002 -0.00001 -0.00003 -0.00005 0.00002 0.00001 0.00003 0.00004 0.00005 0.00006 -0.00005 0.00001 -0.00010 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00005 -0.00009 -0.00011 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 3.73831 3.73954 2.63031 1.87067 2.38727 2.40102 2.64976 2.67528 1.93828 2.64290 2.67253 1.93619 2.67252 2.69094 2.85705 2.68150 2.67969 2.84227 2.07434 2.67888 2.65291 2.06798 2.07364 2.69334 2.69234 2.69450 2.69222 2.65513 2.66217 2.06258 2.65451 2.66236 2.06257 2.67193 2.06664 2.66939 2.06937 2.67219 2.06670 2.66960 2.06946 2.06821 2.06822 1.94509 2.24136 2.03003 2.01129 2.24333 2.04490 1.99436 2.07050 2.09835 2.11084 2.06826 2.17018 2.04424 2.12420 2.05014 2.10638 2.04942 2.13645 2.09697 2.10776 2.06115 2.11427 2.16834 2.14283 1.97136 2.15439 2.11834 2.01030 2.09816 2.09142 2.09358 2.08635 2.14566 2.05118 2.08040 2.15160 2.05119 2.09060 2.05884 2.13375 2.10137 2.06122 2.12059 2.08782 2.06159 2.13377 2.10105 2.05997 2.12215 2.08255 2.09378 2.10685 2.11260 2.07605 2.09454 2.08264 2.09403 2.10652 2.11299 2.07588 2.09432 2.08492 2.08773 2.11053 2.08473 2.08796 2.11050 -3.09598 0.07407 0.04975 -3.05383 -3.05558 0.12402 3.10622 -0.03569 -0.07130 3.06997 -0.07475 3.08495 3.02743 -0.09605 3.11747 -0.02830 0.01434 -3.13143 -0.00929 -3.07585 3.04341 -0.02315 -3.08783 0.02598 0.14331 -3.02606 -2.17578 0.92844 0.87484 -2.30413 -0.01859 3.04559 -3.12477 -0.06060 0.03036 -3.10756 3.13910 0.00119 2.80437 -0.35492 -0.30226 2.82163 3.09775 -0.03639 -0.01463 3.13442 -0.01411 3.12003 3.12369 -0.02536 -0.00332 3.14020 3.13857 -0.00109 3.13977 -0.00554 -0.00213 3.13575 -0.00764 3.13298 3.13789 -0.00467 -3.13162 0.01604 0.00586 -3.12967 -3.13649 0.00241 0.00320 -3.14109 0.00326 -3.14120 -3.13450 0.00424 -3.14145 0.00040 0.00110 -3.14024 -0.00362 3.13996 3.13168 -0.00792 -0.00207 3.14052 -3.14095 0.00164 -0.00111 3.13947 -3.13981 0.00077 0.00136 -3.14159 -3.14049 -0.00026 -0.00010 -3.14032 3.13948 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.007791 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239676e-07 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 R42 R43 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 18 20 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 23 33 24 25 34 26 35 26 36 27 37 27 38 39 40 1.9782 1.9789 1.3919 0.9899 1.2633 1.2706 1.4022 1.4157 1.0257 1.3985 1.4143 1.0246 1.4143 1.424 1.5119 1.4189 1.4181 1.5041 1.0977 1.4176 1.4038 1.0943 1.0973 1.4252 1.4247 1.4259 1.4246 1.405 1.4088 1.0915 1.4047 1.4089 1.0915 1.4139 1.0936 1.4126 1.0951 1.4141 1.0936 1.4127 1.0951 1.0944 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 1 1 16 16 16 23 2 2 17 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 25 25 25 26 26 26 27 27 27 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 16 22 22 23 33 33 17 24 24 25 34 34 26 35 35 26 36 36 27 37 37 27 38 38 23 39 39 25 40 40 111.4482 128.4199 116.3115 115.2391 128.5366 117.1682 114.2623 118.6298 120.2198 120.9486 118.5021 124.3444 117.1242 121.7086 117.4573 120.694 117.4256 122.4067 120.1471 120.7657 118.0914 121.1426 124.2345 122.7726 112.9554 123.4385 121.3665 115.1868 120.2165 119.8294 119.9528 119.538 122.9399 117.5221 119.1941 123.2818 117.5237 119.7811 117.9626 122.2562 120.4 118.0994 121.5003 119.6221 118.1199 122.258 120.3807 118.0276 121.5908 119.3212 119.964 120.7147 121.0434 118.9484 120.008 119.325 119.9798 120.6952 121.0655 118.9381 119.9963 119.4567 119.6186 120.9247 119.4464 119.6307 120.9229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-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 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 1 1 16 16 16 16 33 33 2 2 17 17 17 17 34 34 18 18 35 35 19 19 36 36 20 20 37 37 21 21 38 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 1 22 1 22 23 33 23 33 2 24 2 24 25 34 25 34 26 35 26 35 26 36 26 36 27 37 27 37 27 38 27 38 23 39 23 39 22 39 22 39 25 40 25 40 24 40 24 -177.2771 4.3733 2.878 -174.9421 -175.0352 7.1447 177.9682 -2.0452 -4.0999 175.8868 -4.2777 176.7531 173.5007 -5.4685 178.6187 -1.6238 0.7866 -179.4558 -0.5429 -176.2671 174.3448 -1.3794 -176.9046 1.4841 8.2463 -173.365 -124.7055 53.1511 50.0621 -132.0813 -1.0496 174.5379 -179.0221 -3.4346 1.7345 -178.0634 179.8537 0.0558 160.8015 -20.2059 -17.1966 161.796 177.4826 -2.0886 -0.8233 179.6054 -0.8183 178.7524 178.9734 -1.4559 -0.1797 179.9324 179.833 -0.0549 179.8835 -0.332 -0.1296 179.6549 -0.4419 179.5044 179.7867 -0.2671 -179.4269 0.9216 0.3344 -179.317 -179.7095 0.1359 0.1804 -179.9742 0.1896 -179.9776 -179.5875 0.2453 -179.9896 0.0238 0.0633 -179.9232 -0.2067 179.9062 179.4321 -0.455 -0.1201 179.9359 -179.9644 0.0916 -0.0621 179.8812 -179.8931 0.0501 0.0773 -179.9995 -179.9362 -0.013 -0.0057 -179.9279 179.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 476.03359999999975 AuxInfo=1/0/N:27,26,25,23,24,22,21,19,12,15,10,9,8,20,18,17,16,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s1s16;s16;s2s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s19;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063154 0.000000 6.585890 7.764543 0.000000 5.040181 6.398941 3.064162 0.000000 6.514651 5.123455 6.351207 7.054569 0.000000 2.940214 4.941253 3.901102 2.307014 6.387054 0.000000 4.776874 2.944100 6.404915 6.057644 2.302728 5.171328 0.000000 4.624876 5.427634 2.356044 2.413081 4.812816 2.406311 4.265949 0.000000 5.229365 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8.334425 4.248521 10.761500 10.255288 5.335021 8.976456 4.271729 8.541123 6.660741 7.137655 9.411208 7.763757 9.283384 5.283963 9.062336 9.695480 2.858405 9.544478 10.799261 2.432773 2.456545 10.480724 11.632455 1.414062 1.412684 11.497440 0.000000 4.312022 3.795229 4.557369 3.711659 4.066789 2.771330 2.672788 2.153305 2.192811 1.097688 3.422664 3.440908 2.702011 2.844192 3.909351 3.909014 3.905872 4.546886 4.890938 4.379986 5.080365 5.851221 6.115967 5.754901 6.299690 6.534563 6.595058 0.000000 7.816680 6.915443 4.637034 6.166503 2.480420 6.177987 3.995998 3.933327 2.160993 3.421659 3.445572 1.094333 5.439677 2.645549 2.181127 7.585652 5.104566 8.363830 8.455406 6.383951 5.324088 9.759549 9.836037 7.568057 6.692506 10.431780 7.703422 4.336894 0.000000 7.961398 8.298771 2.718831 5.155604 4.887141 5.742231 5.841109 3.455660 3.445557 3.911109 2.182040 2.170969 4.732336 4.664392 1.097321 7.097647 7.157158 8.099672 7.719411 8.265526 7.642165 9.441628 9.115031 9.577824 9.042466 9.900210 9.928323 5.006568 2.517817 0.000000 2.541664 4.630491 4.209923 3.231369 6.150263 1.025695 4.666064 2.495743 3.974870 2.722553 3.670824 4.795996 2.072027 4.917964 4.676069 2.072332 5.813516 2.575837 3.377655 5.930661 7.127972 3.977986 4.530462 7.262161 8.267073 4.780106 8.338124 2.490384 5.811799 5.636942 0.000000 4.680963 2.506642 6.138346 5.715912 3.234589 4.408260 1.024592 3.866060 2.548644 2.526144 4.865283 3.914561 4.629165 2.077063 4.880718 5.407913 2.059319 5.608398 6.574797 2.549812 3.371184 6.854345 7.661085 3.952366 4.517914 7.794543 4.760081 2.022325 4.431063 5.908083 3.764004 0.000000 5.121930 7.453952 4.849646 2.163428 8.759748 2.717976 7.563987 4.246736 6.500712 5.124056 5.097257 7.059342 2.743695 7.632195 6.469781 2.164728 8.685198 3.421259 1.091471 8.789132 9.916257 3.925825 2.186940 10.037075 11.036963 3.451655 11.103688 4.908690 8.145870 7.227871 3.724622 6.773691 0.000000 8.339675 5.119855 8.452196 8.636183 2.161587 7.913181 2.722474 6.597573 4.242904 5.250230 7.061794 4.957276 7.740520 2.753578 6.350608 9.018609 2.163851 9.322499 10.060218 3.421265 1.091467 10.545749 11.200946 3.926268 2.187985 11.432978 3.452615 5.206377 4.618989 7.043113 7.353564 3.725961 10.068442 0.000000 2.987869 6.325761 8.332847 6.435740 10.306168 4.623162 8.270576 7.010100 8.445000 7.180946 8.175928 9.427745 5.945942 9.038541 9.310884 3.462467 8.899584 2.169105 3.928022 8.275326 10.321358 1.093619 3.438516 9.172214 11.053453 2.185115 10.548804 6.509943 10.415132 10.229739 4.661124 7.249074 5.019304 10.913463 0.000000 5.869625 8.619789 7.247902 4.671619 10.956260 4.653993 9.462109 6.639142 8.778628 7.364999 7.555072 9.465109 5.133567 9.770549 8.932683 3.443494 10.409989 3.891669 2.162665 10.223775 11.717770 3.435378 1.095062 11.325091 12.690325 2.177563 12.523714 6.939348 10.553226 9.698086 5.494096 8.576785 2.509238 12.030013 4.348496 0.000000 7.012709 2.992234 10.738892 9.835155 6.423097 8.233152 4.618121 8.404434 7.033777 7.104426 9.493072 8.318911 8.838816 5.940256 9.449573 8.679228 3.462941 8.263537 9.793216 2.168992 3.928537 9.007623 10.425510 1.093650 3.438535 10.077044 2.185067 6.331950 8.521800 10.426407 7.588006 4.632973 10.281225 5.019774 8.918134 11.347347 0.000000 9.729502 5.870302 10.874311 10.782616 4.670417 9.849815 4.656346 8.878413 6.642389 7.480001 9.483046 7.452858 9.872474 5.142003 8.842341 10.781360 3.443301 10.862227 11.845389 3.891606 2.162690 11.940515 12.839434 3.435466 1.095106 12.894547 2.177568 7.205436 7.108021 9.547525 9.248338 5.484672 11.977053 2.510688 12.142997 13.688699 4.348454 0.000000 5.087663 8.166391 8.703556 6.355866 11.624128 5.367568 9.766649 7.737638 9.585454 8.194271 8.819432 10.460946 6.361305 10.367476 10.125278 3.952668 10.512588 3.423709 3.450043 10.018046 11.904086 2.174064 2.186825 10.962121 12.709293 1.094447 12.292015 7.584234 11.523035 10.981410 5.854098 8.782046 4.362157 12.406474 2.513423 2.522710 10.763883 13.773631 0.000000 9.199260 5.090647 11.854866 11.297928 6.348521 9.992023 5.366027 9.625594 7.751824 8.224320 10.505350 8.839180 10.336576 6.362973 10.147792 10.651877 3.952852 10.433842 11.743841 3.423628 3.450414 11.301080 12.518340 2.174331 2.186905 12.324360 1.094454 7.656348 8.742832 11.002031 9.354175 5.833285 12.078912 4.363226 11.305437 13.403923 2.513468 2.522616 13.072006 0.000000 7.529017 8.914674 0.989915 3.873688 6.742248 4.925401 7.077043 3.252625 4.707780 4.418809 1.981126 3.923805 3.831759 6.177990 2.529897 6.042801 8.484872 7.192595 6.360569 9.359925 9.246312 8.384733 7.679041 10.749118 10.649039 8.601853 11.341335 5.366232 4.659933 2.360636 5.138543 6.824546 5.749667 8.825246 9.272596 8.120400 11.453823 11.296777 9.627463 12.435405 0.000000 0.1644833 0.0928072 0.0642492 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17766 NPrTT= 90679 LenC2= 14352 LenP2D= 43998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.83D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 286 286 286 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1130.55175462690 -1130.35360252982 0.198152097078 -1130.85042498719 -0.496822457374 -1130.94462513218 -0.094200144985 -1131.03942379438 -0.094798662204 -1131.04269648498 -0.003272690600 -1131.04341499604 -0.000718511063 -1131.04354794647 -0.000132950425 -1131.04357300909 -0.000025062625 -1131.04357430697 -0.000001297874 -1131.04357443405 -0.000000127084 -1131.04357446704 -0.000000032986 -1131.04357446973 -0.000000002696 -1131.04357447010 -0.000000000362 -1131.04357447023 -0.000000000129 -1131.04357447018 0.000000000048 -1131.04357447 16 1.109117082426e+03 -6.974344225057e+03 2.560305377405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 402653184 MDV= 402467893 LenX= 402467893 LenY= 402377452 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. 2.91686648e-01 2.38915250e-01 -4.73442256e-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 40 41 35 35 8 8 8 7 7 6 6 6 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 -0.009749029 -0.012775034 -0.014417109 0.009825555 -0.017351790 0.004735230 0.025884402 0.018002165 -0.002274870 0.044997579 0.019647019 0.055871480 -0.055976024 0.037791266 -0.026218357 0.009731242 0.007587111 0.004972757 -0.005391199 0.009708249 0.001348087 -0.002792987 -0.000080051 -0.000219272 -0.010658441 0.002591357 -0.000116350 0.001736585 -0.009755258 0.001598757 -0.008942723 -0.000751854 0.001615309 -0.012261650 0.002418848 -0.001109709 -0.036430446 -0.022759020 -0.056448881 0.047251446 -0.039553556 0.027327159 0.002702723 -0.001186312 0.001150387 -0.013197292 0.011519896 -0.004709961 0.019114314 0.010511557 0.003357101 0.009528254 0.004546003 0.000182838 0.005407092 0.011129548 0.003488932 -0.009352178 0.004691254 0.002687637 -0.006162679 0.012837015 0.000504177 -0.003011915 -0.011455614 -0.003570584 0.009717450 0.000088563 0.005061038 0.001538218 -0.011671148 0.000265515 -0.009897987 0.001944369 -0.001668945 0.007130890 -0.007487181 0.002076325 -0.008789141 -0.006304525 -0.001288740 0.003712951 0.002222571 -0.001901352 0.000887884 -0.002694999 0.000026066 0.001119953 0.006331011 -0.001584254 -0.001111133 0.000447542 0.005702388 -0.006463496 0.001096232 -0.005891433 -0.001337857 -0.002129639 -0.001896388 0.002096993 -0.003515021 0.000576507 -0.001267182 -0.001821227 -0.000679833 0.002389531 0.000357001 0.000995611 0.001125093 -0.002117540 -0.000112221 -0.002535847 0.000928405 -0.000142634 0.001940192 -0.003708732 0.000397586 -0.002761605 -0.003437713 -0.000472496 0.000252467 -0.005840765 0.000782501 0.056448881 0.014396557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.07837230020 -1131.07839118174 -0.000018881533 -1131.07839104318 0.000000138561 -1131.07839128478 -0.000000241598 -1131.07839130444 -0.000000019669 -1131.07839131501 -0.000000010568 -1131.07839131523 -0.000000000214 -1131.07839131518 0.000000000049 -1131.07839131518 -0.000000000005 -1131.07839132 9 1.107905446405e+03 -6.872943615355e+03 2.510091712189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 402653184 MDV= 402467893 LenX= 402467893 LenY= 402377452 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V -18.817473 -18.752413 -18.750222 -14.056986 -14.055992 -10.024521 -10.022324 -10.001930 -9.978602 -9.977716 -9.975207 -9.973396 -9.945039 -9.944179 -9.939530 -9.935582 -9.933918 -9.930036 -9.928729 -9.921463 -9.920275 -9.920201 -9.919177 -9.916405 -9.915262 -1.000412 -0.966362 -0.964430 -0.882322 -0.881581 -0.811865 -0.801833 -0.798503 -0.762709 -0.761231 -0.728112 -0.718636 -0.692589 -0.689813 -0.680901 -0.679447 -0.618762 -0.612924 -0.597293 -0.578747 -0.569373 -0.558284 -0.540687 -0.531603 -0.522084 -0.508945 -0.499714 -0.487390 -0.457949 -0.452902 -0.447035 -0.434890 -0.422044 -0.419618 -0.416791 -0.405050 -0.402767 -0.400153 -0.395382 -0.391716 -0.389230 -0.385821 -0.381208 -0.367812 -0.360811 -0.354591 -0.350054 -0.344062 -0.340455 -0.339856 -0.324310 -0.322754 -0.322088 -0.313561 -0.290907 -0.288901 -0.286920 -0.282434 -0.279267 -0.274383 -0.258577 -0.234324 -0.232992 -0.227974 -0.222291 -0.213965 -0.211281 -0.208727 -0.092077 -0.085446 -0.069295 -0.059665 -0.055967 -0.054182 -0.053048 -0.043102 -0.016370 0.008490 0.012839 0.017985 0.024482 0.032659 0.043285 0.050627 0.065774 0.076283 0.080265 0.087742 0.090848 0.093310 0.097493 0.111304 0.113883 0.126762 0.127602 0.130481 0.133065 0.133738 0.145168 0.146706 0.157541 0.164267 0.173084 0.177238 0.180198 0.187552 0.195069 0.199795 0.210005 0.213032 0.220019 0.223152 0.230409 0.236864 0.241897 0.250460 0.252454 0.260211 0.266592 0.270953 0.273488 0.280479 0.283140 0.285723 0.287407 0.299626 0.301603 0.314184 0.320145 0.323217 0.327920 0.328809 0.336095 0.338631 0.345384 0.347842 0.350758 0.354875 0.356341 0.359229 0.361663 0.363918 0.369673 0.372371 0.374630 0.376361 0.377597 0.381712 0.385391 0.386606 0.390806 0.397050 0.400015 0.402171 0.404299 0.414153 0.416054 0.422868 0.424577 0.435599 0.437371 0.439885 0.443612 0.453535 0.462982 0.471210 0.472497 0.479354 0.482631 0.493693 0.495571 0.504365 0.505864 0.511975 0.520288 0.534312 0.557734 0.560401 0.569525 0.580883 0.590469 0.594540 0.598247 0.600391 0.600848 0.605709 0.614903 0.622168 0.630274 0.653940 0.667568 0.682416 0.691066 0.696546 0.705353 0.710971 0.716471 0.720268 0.742272 0.751937 0.765006 0.787784 0.798219 0.831004 0.845183 0.872214 0.881258 0.883912 0.897854 0.905548 0.914586 0.917468 0.929186 0.933106 0.951390 0.954325 0.965743 0.973115 0.978963 0.992031 1.013814 1.026610 1.037289 1.051701 1.074877 1.078441 1.095093 1.111754 1.121960 1.128938 1.155216 1.160485 1.169879 1.184815 1.209246 1.225576 1.231951 1.295707 1.330873 1.357401 1.407868 1.417332 1.426924 1.471068 1.482687 1.696721 1.710393 1.728798 8.103493 8.244057 22.241879 22.289295 22.314823 22.486103 22.514587 22.526087 22.532542 22.556845 22.559825 22.575260 22.604255 22.629798 22.633404 22.658041 22.659483 22.669350 22.697081 22.760008 22.761086 22.770244 31.493849 31.503595 41.495326 41.548404 41.556961 29.116325 29.116850 29.117253 22.044094 22.043986 15.956390 15.956650 15.955872 15.956528 15.956539 15.956278 15.956208 15.952314 15.953521 15.953276 15.953968 15.954335 15.954985 15.954940 15.955862 15.955832 15.955644 15.955672 15.954262 15.954278 2.572051 2.464419 2.427918 2.069299 2.073445 1.526715 1.391351 1.415435 0.922835 0.918679 1.669739 1.672011 1.703936 1.733475 1.533117 1.543343 1.732052 1.689327 1.526618 1.491354 1.405993 1.604408 1.609797 1.640596 1.466802 1.595212 1.381357 1.357393 1.460283 1.238520 1.324352 1.536009 1.434799 1.421496 1.357782 1.235727 1.339057 1.375247 1.519037 1.329343 1.175180 1.198905 1.347286 2.207539 1.863473 1.262118 1.656645 1.418072 1.421567 1.403500 1.621725 1.641637 1.349714 1.514336 0.811024 0.831027 1.510711 1.617095 0.808255 0.830954 1.286103 1.128478 1.141966 1.864039 2.385641 2.322090 1.543965 1.537492 1.809296 1.689921 1.428676 1.524593 1.548851 1.425909 1.432511 1.607148 1.922142 2.019087 1.452018 0.754452 0.394398 0.353043 0.473460 0.564996 0.323970 1.446793 1.704045 1.589992 1.629376 1.713287 1.286693 1.439258 1.394236 1.376916 1.448593 1.161357 1.563970 1.566766 1.714407 1.523966 1.924907 1.948608 1.510395 1.287650 1.971657 1.832793 1.313224 1.122509 1.363787 1.196689 1.247032 1.513013 1.211201 1.444824 1.219350 1.592250 1.357472 1.294403 1.576985 1.332549 1.557596 1.310580 1.632597 1.567207 1.425338 2.096567 1.659385 1.474591 1.613953 1.472449 1.718024 1.444230 1.484070 1.618924 1.373445 1.757706 2.075250 1.615421 1.775113 1.517637 1.693171 1.840296 1.833456 1.631685 1.772218 2.010003 1.987281 1.534767 1.799900 1.620769 1.709987 1.948506 1.682774 1.695273 1.751264 2.167503 2.140923 1.927125 1.851086 1.772346 2.127771 1.989576 2.046182 1.492605 1.617386 1.771904 2.058311 1.877118 1.819705 1.858778 2.097880 1.766090 2.509008 2.221642 1.772067 1.928327 2.560666 1.967042 2.201710 2.226595 1.915819 2.673069 2.794933 3.013769 3.036682 2.195349 2.210642 2.335559 2.301742 2.043047 2.471736 2.234259 2.409653 2.566469 2.573858 2.617488 2.207434 2.201134 2.367840 2.326022 2.469944 2.489921 2.602581 2.749798 2.758618 2.847564 2.830872 2.711669 2.793838 2.860181 2.897799 2.724421 2.747969 2.731603 2.891470 2.887500 2.883067 2.909835 2.776744 2.847037 3.007400 2.868478 2.933199 2.909395 2.916410 2.941188 2.878355 2.858042 2.715486 2.836419 2.772583 2.786674 2.839285 2.779549 2.923184 2.627314 2.669133 2.826848 2.890346 2.879732 3.444416 3.341012 3.030657 3.382480 3.454815 5.022708 5.096615 5.129863 3.553152 3.599003 57.405118 57.406884 57.409105 57.411457 57.403601 57.406068 57.404602 57.405526 57.405465 57.399915 57.404087 57.389899 57.390888 57.391322 57.390284 57.390481 57.396306 57.380666 57.380475 57.384792 80.072143 80.071371 105.846372 105.844383 105.843516 1.107905446405D+03 PT22139.100S Thu Nov 9 13:18:06 2017 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 40 41 Br Br O O O N N C C C 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 0.057187 0.047457 -0.387958 -0.175141 -0.225924 -0.518144 -0.523949 0.131564 0.311316 -0.437317 0.149249 -0.339875 0.104480 0.104466 -0.413176 0.598821 0.620952 -0.447089 -0.316812 -0.472945 -0.321478 -0.197328 -0.223974 -0.193241 -0.224769 -0.247742 -0.253105 0.234040 0.275988 0.235337 0.331243 0.301909 0.296968 0.303409 0.249794 0.236454 0.247134 0.234752 0.239439 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0.09331 0.09749 0.11130 0.11388 0.12676 0.12760 0.13048 0.13307 0.13374 0.14517 0.14671 0.15754 0.16427 0.17308 0.17724 0.18020 0.18755 0.19507 0.19979 0.21001 0.21303 0.22002 0.22315 0.23041 0.23686 0.24190 0.25046 0.25245 0.26021 0.26659 0.27095 0.27349 0.28048 0.28314 0.28572 0.28741 0.29963 0.30160 0.31418 0.32015 0.32322 0.32792 0.32881 0.33609 0.33863 0.34538 0.34784 0.35076 0.35487 0.35634 0.35923 0.36166 0.36392 0.36967 0.37237 0.37463 0.37636 0.37760 0.38171 0.38539 0.38661 0.39081 0.39705 0.40002 0.40217 0.40430 0.41415 0.41605 0.42287 0.42458 0.43560 0.43737 0.43989 0.44361 0.45354 0.46298 0.47121 0.47250 0.47935 0.48263 0.49369 0.49557 0.50437 0.50586 0.51198 0.52029 0.53431 0.55773 0.56040 0.56953 0.58088 0.59047 0.59454 0.59825 0.60039 0.60085 0.60571 0.61490 0.62217 0.63027 0.65394 0.66757 0.68242 0.69107 0.69655 0.70535 0.71097 0.71647 0.72027 0.74227 0.75194 0.76501 0.78778 0.79822 0.83100 0.84518 0.87221 0.88126 0.88391 0.89785 0.90555 0.91459 0.91747 0.92919 0.93311 0.95139 0.95432 0.96574 0.97312 0.97896 0.99203 1.01381 1.02661 1.03729 1.05170 1.07488 1.07844 1.09509 1.11175 1.12196 1.12894 1.15522 1.16048 1.16988 1.18481 1.20925 1.22558 1.23195 1.29571 1.33087 1.35740 1.40787 1.41733 1.42692 1.47107 1.48269 1.69672 1.71039 1.72880 8.10349 8.24406 22.24188 22.28930 22.31482 22.48610 22.51459 22.52609 22.53254 22.55684 22.55982 22.57526 22.60426 22.62980 22.63340 22.65804 22.65948 22.66935 22.69708 22.76001 22.76109 22.77024 31.49385 31.50359 41.49533 41.54840 41.55696 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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0.08167 -0.01882 0.11510 0.16846 0.16529 -0.01483 0.17678 -0.01313 -0.17227 -0.00970 -0.01984 0.04521 0.00886 0.04496 -0.11313 -0.27946 -0.04980 -0.10493 0.00063 0.03769 -0.11483 -0.39676 0.56870 -0.25804 -0.00371 0.17768 0.17552 0.03817 0.35142 -0.20445 -0.45137 0.04931 0.37032 0.00005 1.27040 0.90930 -0.45941 -0.27275 0.13697 -0.32556 0.04310 -0.19132 -0.26836 -0.18005 -0.37190 0.00033 -0.12173 -0.27429 -0.22381 -0.20377 0.08320 -0.23395 -0.50121 0.25304 0.32483 0.17106 -0.53222 0.17248 -0.18307 -0.50220 0.08986 0.00173 -0.05457 0.19457 -0.27527 0.00614 -0.06406 0.09252 0.06358 -0.01837 -0.10763 0.00158 0.03296 0.00540 0.01936 0.24834 0.24434 0.13717 -0.00029 -0.03075 -0.00588 0.00283 0.00425 -0.02730 -0.03141 -0.01147 -0.02643 0.00017 -0.00263 -0.04917 -0.05005 0.00271 -0.00264 -0.02980 0.00688 0.01905 -0.04350 0.00235 -0.00092 -0.01413 0.00174 -0.00203 -0.00490 0.00973 -0.00423 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 1.21467 0.78853 1.13197 1.35354 1.17662 0.35175 0.53404 0.39314 0.01000 0.01889 0.01524 1.21539 0.78969 1.01833 1.29624 1.34624 0.24711 0.47967 0.54741 0.00702 0.01698 0.02084 1.13231 0.85941 0.95155 0.89535 1.10841 1.05376 1.29295 0.35142 0.24447 0.49922 1.13253 0.85915 0.97561 0.86750 1.11801 1.22879 1.02685 0.31227 0.39953 0.29731 1.13251 0.85919 0.97144 0.86752 1.13673 1.21546 1.02668 0.29325 0.37583 0.38575 1.15914 0.83108 0.82373 0.75647 1.04722 1.00401 1.06964 0.29248 0.17588 0.30053 1.15912 0.83110 0.82099 0.75724 0.99429 0.98070 1.15226 0.18114 0.12718 0.46430 1.17427 0.81384 0.74539 0.47610 0.90881 0.89541 0.82249 -0.08939 -0.10002 0.21497 1.17431 0.81390 0.74846 0.46895 0.89183 0.91341 0.81451 -0.13880 -0.18278 0.20093 1.17436 0.81386 0.74711 0.60166 0.91216 0.92811 0.77524 0.05289 0.22342 0.23458 1.17446 0.81383 0.77492 0.35925 0.80745 0.91303 0.80196 0.02872 0.01114 0.16679 1.17441 0.81398 0.75677 0.56835 0.95175 0.91414 0.73635 0.11145 0.10875 0.20065 1.17449 0.81393 0.78372 0.29506 0.86404 0.82976 0.79947 0.09381 0.12621 0.11072 1.17451 0.81393 0.78655 0.26597 0.90794 0.83688 0.74825 0.06089 0.13159 0.17284 1.17431 0.81410 0.74388 0.55168 0.90637 0.92294 0.81009 0.02617 0.16885 0.26851 1.17436 0.81407 0.76452 0.28984 0.85662 0.84435 0.87826 -0.04440 -0.13613 -0.05738 1.17436 0.81407 0.76452 0.28804 0.87590 0.87871 0.82438 -0.15411 -0.26355 0.17005 1.17449 0.81391 0.73794 0.74075 0.80562 0.92277 0.80373 0.15227 0.15819 0.13946 1.17436 0.81406 0.75397 0.55452 0.84311 0.94178 0.83713 0.07443 0.15443 0.18408 1.17448 0.81390 0.73652 0.75764 0.77512 0.90205 0.85545 0.08719 0.08658 0.28090 1.17436 0.81406 0.75400 0.55341 0.87874 0.97679 0.76646 0.01136 0.17612 0.22854 1.17439 0.81409 0.75750 0.51253 0.85746 0.90482 0.85304 0.03165 0.13396 0.14510 1.17441 0.81411 0.75536 0.53799 0.87856 0.88452 0.84249 0.15876 -0.00294 0.17737 1.17439 0.81409 0.75754 0.51118 0.89795 0.94314 0.77447 -0.04858 0.13946 0.21533 1.17441 0.81411 0.75532 0.53665 0.93605 0.91376 0.75574 0.12588 -0.03375 0.24008 1.17440 0.81417 0.75507 0.52842 0.87006 0.90677 0.83112 0.14321 0.11516 0.11262 1.17440 0.81417 0.75476 0.52990 0.91371 0.92357 0.77084 0.09247 0.04329 0.23823 0.51488 0.23952 0.50839 0.21101 0.51188 0.25829 0.48632 0.19675 0.48893 0.21194 0.50323 0.17913 0.50331 0.17824 0.51221 0.23774 0.51459 0.25050 0.51225 0.23916 0.51467 0.25158 0.51431 0.24751 0.51439 0.24771 0.48190 0.15162 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 40 41 Br Br O O O N N C C C 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 0.011597 0.015082 -0.388854 -0.217551 -0.264357 -0.460170 -0.468301 0.138127 0.295296 -0.463389 0.148448 -0.336597 0.108780 0.100653 -0.386893 0.615883 0.627639 -0.449123 -0.331859 -0.469835 -0.333837 -0.184545 -0.220647 -0.178963 -0.218265 -0.251010 -0.255335 0.245597 0.280599 0.229827 0.316924 0.299128 0.317644 0.318454 0.250048 0.234914 0.248589 0.233743 0.238174 0.237901 0.366485 0.00000 1.15213078e-01 -1.48107518e-01 -6.67392835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2928 -0.3765 -1.6963 1.7621 -164.3126 -146.7765 -181.4241 3.3936 -2.3196 -9.2547 -0.1416 17.3946 -17.2530 3.3936 -2.3196 -9.2547 -52.0570 258.1067 88.4415 53.4537 -97.0073 62.8111 5.6942 52.4035 -15.0158 -17.3532 -11388.7814 -4923.2802 -855.8205 32.3666 93.1501 285.5863 -361.9593 40.0513 -216.5838 -2765.8005 -2372.3790 -1201.0572 -187.5503 -65.8480 -22.0637 0 -1131.0783913 3.978E-9 1.37E-5 -0.1052566,12.9324544,-12.8271978,2.5230262,-1.7245962,-6.8806548 C01 [X(C20H14Br2N2O3)] 0.1152131 -0.1481075 -0.6673928 @ -0.000004417 -0.000004048 0.000000839 0.000009082 -0.000004394 -0.000006249 0.000023109 0.000002697 0.000039537 -0.000017391 -0.000002989 -0.000007886 -0.000005191 -0.000007743 0.000000981 0.000014233 0.000043613 -0.000003116 -0.000005256 0.000032318 0.000007439 -0.000020003 -0.000000973 -0.000003651 -0.000015066 0.000011486 0.000005041 0.000016428 0.000009284 -0.000004384 -0.000031584 0.000012207 -0.000027017 0.000001928 -0.000021291 -0.000006140 0.000035422 -0.000032356 0.000007505 -0.000007706 -0.000015071 -0.000016434 0.000035546 0.000005759 0.000014580 -0.000018803 -0.000008808 -0.000007520 0.000045580 0.000009734 0.000001842 0.000003230 0.000000967 0.000004301 0.000015672 0.000000643 0.000013081 -0.000026110 0.000002324 0.000008292 -0.000041749 -0.000002042 -0.000006914 0.000003102 -0.000007396 0.000004366 -0.000007258 0.000001810 0.000003999 0.000003826 -0.000003138 -0.000005446 0.000016041 0.000007409 -0.000003101 -0.000005673 -0.000005864 0.000002678 -0.000008280 0.000002053 -0.000001216 0.000021370 0.000001378 0.000013089 0.000003224 -0.000001837 0.000001872 -0.000003125 -0.000003083 -0.000004561 -0.000000182 -0.000016377 0.000003914 -0.000021272 -0.000011743 -0.000010704 -0.000008108 -0.000002905 0.000005094 0.000007175 0.000004686 -0.000003813 -0.000002393 -0.000002482 0.000007257 -0.000000838 -0.000002958 0.000002123 -0.000001519 0.000002321 0.000000281 -0.000002343 0.000004235 -0.000003876 0.000001238 -0.000000733 0.000001309 -0.000000907 0.000004340 0.000000432 -0.000001034 -0.000001030 -0.000027823 476.03359999999975 AuxInfo=1/0/N:27,26,25,23,24,22,21,19,12,15,10,9,8,20,18,17,16,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s1s16;s16;s2s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s19;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000207069 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H14Br2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 476.03359999999975 0 1 AuxInfo=1/0/N:27,26,25,23,24,22,21,19,12,15,10,9,8,20,18,17,16,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s1s16;s16;s2s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s19;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9016.inp" -scrdir="/scratch/" chk=000207069-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 000207069 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 79 79 16 16 16 14 14 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 2 0 0 0 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 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 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| 0.000187 0.000045 0.015032 0.005075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.037539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.8680136897 300 694 300 93 93 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 41 41 41 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 0 0 476.03359999999975 AuxInfo=1/0/N:27,26,25,23,24,22,21,19,12,15,10,9,8,20,18,17,16,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s1s16;s16;s2s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s19;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.162071 0.000000 6.635635 8.113925 0.000000 5.485362 7.086890 2.968951 0.000000 7.670010 5.465844 6.455975 7.064067 0.000000 3.143420 5.292915 3.945272 2.356940 6.635508 0.000000 5.690941 3.131718 6.493024 6.322256 2.351292 5.268437 0.000000 5.002290 5.787428 2.406398 2.439101 4.881279 2.430138 4.337363 0.000000 5.931293 5.028468 4.233087 4.766909 2.421989 4.367010 2.451206 2.474488 0.000000 4.880765 4.666502 3.694925 3.543084 3.707694 2.990676 2.932556 1.414280 1.418938 0.000000 6.144817 6.996960 1.391866 3.086619 5.085123 3.614144 5.141904 1.423967 2.842709 2.440855 0.000000 6.924966 6.393492 3.733357 5.100210 2.839160 5.108018 3.710569 2.839380 1.418056 2.438158 2.446114 0.000000 4.498683 6.036093 2.849034 1.263267 6.211466 1.402223 5.297803 1.511857 3.851603 2.537376 2.554930 4.346907 0.000000 6.430087 4.480981 5.735793 6.057881 1.270584 5.425962 1.398519 3.878501 1.504065 2.585277 4.344891 2.493575 5.120110 0.000000 7.015991 7.251388 2.462079 4.421396 4.236609 4.811570 4.886155 2.462708 2.453209 2.813800 1.417617 1.403830 3.850931 3.799952 0.000000 2.957266 5.739310 5.067363 2.993843 7.910727 1.415695 6.339607 3.806653 5.720596 4.326545 4.943434 6.517222 2.537244 6.674637 6.198013 0.000000 6.405916 2.956077 7.906702 7.597220 2.981222 6.440582 1.414262 5.724512 3.821980 4.316144 6.553989 4.997889 6.592044 2.533867 6.244633 7.372978 0.000000 1.978219 5.365435 6.234827 4.403926 8.451899 2.454581 6.613903 4.847565 6.427520 5.112945 6.021429 7.344177 3.795491 7.184194 7.173730 1.425242 7.473480 0.000000 4.276027 6.931196 5.419634 2.906002 8.894702 2.495510 7.454255 4.544835 6.670578 5.256753 5.545557 7.366897 3.063588 7.699805 6.894712 1.424734 8.495947 2.436764 0.000000 5.967925 1.978884 8.686170 8.031554 4.390499 6.586393 2.449580 6.389139 4.870243 5.038706 7.399851 6.152134 7.004419 3.788837 7.293437 7.290253 1.425863 7.144158 8.440831 0.000000 7.816837 4.275519 8.774497 8.682312 2.899671 7.728015 2.498211 6.735336 4.550830 5.332981 7.387969 5.492007 7.736027 3.069051 6.848955 8.719606 1.424647 8.880676 9.801815 2.437241 0.000000 2.914450 6.265870 7.434305 5.401725 9.785127 3.756368 7.865999 6.180701 7.802974 6.473784 7.334875 8.734644 5.008330 8.515335 8.533641 2.478494 8.620044 1.405033 2.834475 8.142249 10.035006 0.000000 4.774565 7.644867 6.760338 4.257764 10.167616 3.772039 8.581153 5.940058 8.000688 6.582583 6.944932 8.750895 4.469434 8.951510 8.297306 2.458815 9.517044 2.796632 1.408753 9.297370 10.856162 2.441091 0.000000 7.038647 2.917089 10.085830 9.373194 5.389878 7.911825 3.752204 7.786864 6.201131 6.430164 8.790279 7.438499 8.372088 5.004292 8.632386 8.520336 2.478763 8.264410 9.645890 1.404691 2.834956 9.146959 10.408944 0.000000 8.660693 4.775197 10.160647 9.935102 4.252752 8.883271 3.773050 8.070663 5.947737 6.658979 8.777912 6.897628 8.991367 4.474639 8.257020 9.770561 2.458599 9.803847 10.856431 2.796523 1.408865 10.865979 11.822106 2.441178 0.000000 4.246329 7.364960 7.664635 5.343184 10.579061 4.273246 8.774486 6.646331 8.507496 7.114130 7.737995 9.368259 5.282887 9.324209 9.035380 2.858228 9.584341 2.432893 2.456090 9.175352 10.973457 1.413916 1.412581 10.193163 11.837842 0.000000 8.334426 4.248522 10.761500 10.255287 5.335021 8.976457 4.271729 8.541123 6.660741 7.137654 9.411208 7.763757 9.283384 5.283962 9.062336 9.695480 2.858405 9.544478 10.799261 2.432774 2.456545 10.480724 11.632455 1.414063 1.412684 11.497440 0.000000 4.312023 3.795229 4.557370 3.711659 4.066789 2.771331 2.672788 2.153305 2.192810 1.097687 3.422664 3.440908 2.702011 2.844192 3.909351 3.909015 3.905872 4.546886 4.890938 4.379985 5.080364 5.851221 6.115968 5.754901 6.299689 6.534563 6.595057 0.000000 7.816679 6.915443 4.637034 6.166503 2.480420 6.177987 3.995998 3.933327 2.160993 3.421658 3.445572 1.094333 5.439677 2.645550 2.181127 7.585652 5.104566 8.363830 8.455405 6.383950 5.324088 9.759549 9.836036 7.568057 6.692506 10.431779 7.703422 4.336893 0.000000 7.961398 8.298771 2.718831 5.155603 4.887141 5.742230 5.841109 3.455660 3.445557 3.911109 2.182040 2.170968 4.732335 4.664393 1.097321 7.097647 7.157158 8.099672 7.719410 8.265525 7.642164 9.441628 9.115030 9.577824 9.042465 9.900209 9.928322 5.006567 2.517817 0.000000 2.541664 4.630490 4.209924 3.231368 6.150264 1.025695 4.666064 2.495742 3.974870 2.722553 3.670825 4.795997 2.072027 4.917964 4.676070 2.072332 5.813516 2.575836 3.377655 5.930660 7.127972 3.977985 4.530462 7.262160 8.267073 4.780105 8.338124 2.490384 5.811799 5.636942 0.000000 4.680962 2.506641 6.138347 5.715912 3.234590 4.408261 1.024592 3.866060 2.548644 2.526144 4.865283 3.914561 4.629165 2.077063 4.880719 5.407913 2.059319 5.608397 6.574797 2.549812 3.371184 6.854344 7.661085 3.952365 4.517915 7.794542 4.760081 2.022324 4.431063 5.908083 3.764004 0.000000 5.121930 7.453952 4.849646 2.163428 8.759748 2.717976 7.563987 4.246735 6.500712 5.124056 5.097257 7.059342 2.743695 7.632195 6.469781 2.164728 8.685197 3.421259 1.091471 8.789132 9.916257 3.925826 2.186940 10.037075 11.036963 3.451655 11.103689 4.908690 8.145870 7.227871 3.724622 6.773691 0.000000 8.339675 5.119855 8.452196 8.636183 2.161587 7.913182 2.722474 6.597573 4.242904 5.250230 7.061795 4.957276 7.740520 2.753577 6.350609 9.018609 2.163851 9.322499 10.060218 3.421264 1.091466 10.545749 11.200946 3.926268 2.187984 11.432977 3.452614 5.206377 4.618989 7.043113 7.353564 3.725961 10.068442 0.000000 2.987869 6.325760 8.332848 6.435739 10.306168 4.623163 8.270576 7.010100 8.445000 7.180946 8.175928 9.427745 5.945942 9.038541 9.310884 3.462467 8.899583 2.169105 3.928022 8.275326 10.321357 1.093618 3.438517 9.172214 11.053453 2.185115 10.548804 6.509943 10.415132 10.229739 4.661123 7.249073 5.019304 10.913462 0.000000 5.869626 8.619789 7.247902 4.671619 10.956260 4.653993 9.462110 6.639142 8.778628 7.364999 7.555072 9.465110 5.133567 9.770549 8.932684 3.443494 10.409989 3.891670 2.162665 10.223776 11.717770 3.435379 1.095062 11.325091 12.690325 2.177564 12.523715 6.939349 10.553226 9.698086 5.494095 8.576785 2.509239 12.030014 4.348496 0.000000 7.012709 2.992233 10.738892 9.835154 6.423097 8.233152 4.618121 8.404434 7.033776 7.104425 9.493072 8.318911 8.838815 5.940255 9.449573 8.679228 3.462941 8.263536 9.793215 2.168992 3.928537 9.007623 10.425510 1.093649 3.438535 10.077043 2.185068 6.331949 8.521800 10.426407 7.588005 4.632972 10.281224 5.019773 8.918133 11.347347 0.000000 9.729502 5.870303 10.874312 10.782616 4.670417 9.849816 4.656346 8.878414 6.642389 7.480001 9.483047 7.452859 9.872474 5.142003 8.842341 10.781361 3.443302 10.862227 11.845390 3.891607 2.162691 11.940516 12.839434 3.435466 1.095107 12.894547 2.177568 7.205436 7.108021 9.547525 9.248338 5.484673 11.977053 2.510688 12.142998 13.688700 4.348454 0.000000 5.087663 8.166391 8.703557 6.355867 11.624129 5.367568 9.766649 7.737637 9.585454 8.194271 8.819433 10.460946 6.361305 10.367476 10.125279 3.952668 10.512587 3.423710 3.450043 10.018046 11.904085 2.174064 2.186825 10.962121 12.709292 1.094447 12.292015 7.584234 11.523035 10.981410 5.854098 8.782046 4.362157 12.406474 2.513423 2.522710 10.763882 13.773631 0.000000 9.199261 5.090647 11.854867 11.297928 6.348521 9.992024 5.366027 9.625594 7.751824 8.224319 10.505350 8.839180 10.336576 6.362973 10.147792 10.651877 3.952852 10.433841 11.743840 3.423628 3.450414 11.301080 12.518340 2.174331 2.186906 12.324360 1.094454 7.656348 8.742832 11.002031 9.354175 5.833285 12.078912 4.363226 11.305437 13.403923 2.513469 2.522617 13.072006 0.000000 7.529017 8.914673 0.989915 3.873687 6.742248 4.925400 7.077043 3.252625 4.707779 4.418809 1.981125 3.923804 3.831759 6.177990 2.529896 6.042801 8.484871 7.192596 6.360569 9.359924 9.246311 8.384733 7.679041 10.749117 10.649039 8.601853 11.341334 5.366232 4.659933 2.360636 5.138543 6.824546 5.749667 8.825246 9.272596 8.120399 11.453822 11.296777 9.627463 12.435405 0.000000 C20H14Br2N2O3 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 0 0 476.03359999999975 AuxInfo=1/0/N:27,26,25,23,24,22,21,19,12,15,10,9,8,20,18,17,16,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s1s16;s16;s2s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s19;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1644833 0.0928072 0.0642492 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= 17766 NPrTT= 90679 LenC2= 14352 LenP2D= 43998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.83D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 286 286 286 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1130.59189442152 -1129.08105042364 1.510843997882 -1130.24662294182 -1.165572518184 -1130.98082201276 -0.734199070945 -1131.04873801057 -0.067915997810 -1131.07158730264 -0.022849292061 -1131.07709216484 -0.005504862201 -1131.07801428110 -0.000922116267 -1131.07832890528 -0.000314624180 -1131.07837786378 -0.000048958499 -1131.07837904317 -0.000001179386 -1131.07838021005 -0.000001166881 -1131.07838025116 -0.000000041107 -1131.07838026954 -0.000000018379 -1131.07838027022 -0.000000000683 -1131.07838027019 0.000000000023 -1131.07838027025 -0.000000000051 -1131.07838027 17 1.107905622160e+03 -6.872943829360e+03 2.510091813239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292720 IEndB= 292720 NGot= 402653184 MDV= 402467405 LenX= 402467405 LenY= 402376964 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652470 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= 680000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 8.54D+02 1.42D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.11D+02 3.70D+00. 123 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 8.97D-01 7.72D-02. 123 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 7.85D-04 1.67D-03. 109 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.62D-07 2.48D-05. 23 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.83D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.85D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 627 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.505 -0.644 344.038 26.098 10.750 149.740 711.916 6.430 672.684 66.580 2.226 268.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7505.500S Thu Nov 9 13:49:36 2017 -18.81747 -18.75240 -18.75022 -14.05698 -14.05600 -10.02452 -10.02232 -10.00193 -9.97861 -9.97771 -9.97522 -9.97339 -9.94504 -9.94417 -9.93952 -9.93558 -9.93391 -9.93004 -9.92873 -9.92147 -9.92027 -9.92021 -9.91917 -9.91641 -9.91526 -1.00041 -0.96636 -0.96443 -0.88232 -0.88158 -0.81186 -0.80183 -0.79850 -0.76271 -0.76123 -0.72811 -0.71863 -0.69259 -0.68981 -0.68090 -0.67945 -0.61876 -0.61292 -0.59729 -0.57875 -0.56937 -0.55828 -0.54069 -0.53160 -0.52208 -0.50894 -0.49971 -0.48739 -0.45795 -0.45290 -0.44703 -0.43489 -0.42204 -0.41962 -0.41679 -0.40505 -0.40277 -0.40015 -0.39538 -0.39171 -0.38923 -0.38582 -0.38121 -0.36781 -0.36081 -0.35459 -0.35005 -0.34406 -0.34046 -0.33985 -0.32431 -0.32275 -0.32209 -0.31356 -0.29091 -0.28890 -0.28692 -0.28243 -0.27927 -0.27438 -0.25858 -0.23432 -0.23299 -0.22797 -0.22229 -0.21396 -0.21128 -0.20873 -0.09208 -0.08545 -0.06929 -0.05966 -0.05597 -0.05419 -0.05305 -0.04310 -0.01637 0.00849 0.01284 0.01795 0.02441 0.03257 0.04327 0.05055 0.06570 0.07628 0.08026 0.08774 0.09084 0.09330 0.09748 0.11131 0.11387 0.12676 0.12762 0.13048 0.13307 0.13373 0.14517 0.14671 0.15754 0.16427 0.17308 0.17724 0.18020 0.18755 0.19507 0.19982 0.21001 0.21301 0.22001 0.22315 0.23043 0.23687 0.24190 0.25050 0.25245 0.26018 0.26661 0.27096 0.27349 0.28048 0.28314 0.28571 0.28743 0.29964 0.30161 0.31416 0.32014 0.32323 0.32794 0.32880 0.33607 0.33864 0.34539 0.34782 0.35075 0.35490 0.35634 0.35923 0.36168 0.36393 0.36965 0.37237 0.37463 0.37638 0.37759 0.38171 0.38540 0.38660 0.39084 0.39703 0.40001 0.40216 0.40433 0.41415 0.41606 0.42289 0.42459 0.43560 0.43736 0.43989 0.44361 0.45355 0.46301 0.47120 0.47250 0.47936 0.48263 0.49371 0.49557 0.50437 0.50586 0.51196 0.52029 0.53434 0.55772 0.56041 0.56953 0.58087 0.59047 0.59455 0.59825 0.60040 0.60085 0.60570 0.61493 0.62216 0.63029 0.65394 0.66757 0.68241 0.69108 0.69653 0.70535 0.71097 0.71646 0.72026 0.74227 0.75195 0.76503 0.78780 0.79819 0.83095 0.84519 0.87220 0.88126 0.88392 0.89785 0.90556 0.91459 0.91747 0.92919 0.93312 0.95138 0.95432 0.96574 0.97311 0.97897 0.99204 1.01381 1.02661 1.03730 1.05169 1.07486 1.07845 1.09509 1.11171 1.12196 1.12889 1.15520 1.16050 1.16989 1.18482 1.20925 1.22557 1.23196 1.29571 1.33087 1.35739 1.40786 1.41734 1.42694 1.47108 1.48269 1.69673 1.71039 1.72880 8.10352 8.24406 22.24188 22.28929 22.31483 22.48611 22.51459 22.52609 22.53254 22.55684 22.55983 22.57526 22.60426 22.62979 22.63341 22.65804 22.65948 22.66935 22.69708 22.76000 22.76109 22.77025 31.49386 31.50359 41.49533 41.54841 41.55697 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 40 41 Br Br O O O N N C C C 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 0.011641 0.015144 -0.388839 -0.217605 -0.264332 -0.460125 -0.468385 0.138187 0.295407 -0.463482 0.148272 -0.336615 0.108901 0.100625 -0.386814 0.615847 0.627803 -0.449161 -0.331934 -0.469907 -0.333906 -0.184533 -0.220578 -0.178947 -0.218276 -0.251062 -0.255348 0.245589 0.280609 0.229816 0.316910 0.299136 0.317649 0.318456 0.250050 0.234887 0.248588 0.233746 0.238188 0.237905 0.366492 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 25 26 27 Br Br O O O N N C C C C C C C C C C C C C C C C C C C C 0.011641 0.015144 -0.022347 -0.217605 -0.264332 -0.143215 -0.169249 0.138187 0.295407 -0.217893 0.148272 -0.056006 0.108901 0.100625 -0.156997 0.615847 0.627803 -0.449161 -0.014285 -0.469907 -0.015451 0.065517 0.014309 0.069642 0.015469 -0.012874 -0.017443 0.00000 -1.28837094e-01 -2.29249246e-01 6.41408050e-01 3.97504809e+02 -6.44475447e-01 3.44038284e+02 2.60983560e+01 1.07500031e+01 1.49740159e+02 -4.5323 -0.0008 -0.0006 -0.0005 1.6024 3.4671 13.2422 17.1429 20.2408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2037 17.1247 20.2369 35.2439 44.4539 49.5647 84.3983 86.8952 104.2421 112.6356 126.0819 139.9859 163.7011 179.0445 189.4150 197.5187 238.2256 262.5065 276.8175 288.0553 293.2965 304.3005 324.0633 362.8702 374.9732 387.3108 404.4395 418.7645 439.6094 440.2718 463.7917 469.7553 523.3430 538.0213 546.5137 571.9940 600.4777 628.3631 647.1603 651.6907 666.8563 677.5413 693.1971 711.3554 725.5492 728.0681 746.5062 761.5292 762.9852 765.2158 794.1635 816.2139 831.4455 841.9806 854.2400 875.7305 877.4161 913.2498 923.0046 954.5706 954.9596 978.3582 992.9990 994.6150 998.2515 999.6427 1038.3112 1039.5628 1058.4556 1091.5932 1112.6084 1125.5548 1129.1256 1162.3931 1172.5423 1172.7298 1222.1713 1242.2051 1242.7472 1260.8589 1269.5330 1298.0185 1302.0103 1310.9667 1360.5214 1364.8588 1386.6883 1403.8600 1419.8649 1423.0961 1448.0298 1450.8194 1492.7987 1502.0191 1515.6117 1570.8170 1571.4571 1582.1050 1598.9176 1603.5353 1607.2847 1611.6144 1622.7466 3115.7667 3124.1912 3141.9283 3142.2888 3158.3234 3158.7038 3167.9867 3175.3865 3175.8508 3190.3353 3190.8800 3474.3260 3481.5315 3574.7941 14.2178 11.1906 9.2525 8.2705 10.6881 7.3773 7.2057 5.9075 6.8640 8.8328 5.4771 5.0719 6.3896 7.0168 7.2950 7.0390 7.2732 6.6236 8.3394 5.0459 9.3979 8.5656 6.5009 6.1864 1.1479 6.8195 5.2276 6.3701 3.4269 3.4184 4.7511 4.3052 4.4722 3.3704 3.6406 7.1191 5.6355 7.4009 6.4676 6.9600 3.7686 1.4064 1.4593 5.7300 3.6217 2.9424 4.8642 1.6939 1.3284 2.2692 6.2015 5.7922 1.6719 4.5975 6.5953 1.3553 1.3501 1.7864 4.5545 1.3603 1.3604 1.3604 7.1500 6.9787 1.3252 1.3316 2.4163 2.1687 2.5697 2.7415 1.8455 1.5958 1.6780 1.1558 1.0602 1.0592 2.5444 1.5420 1.5644 2.3562 4.5063 1.7391 1.7561 1.6686 5.7523 6.4843 4.9483 5.9526 2.5788 2.5956 2.3523 2.4497 2.8156 2.3493 2.4464 6.4380 6.3328 4.6686 6.0461 6.9668 6.2623 5.2842 6.0371 1.0909 1.0901 1.0865 1.0866 1.0920 1.0920 1.0947 1.0981 1.0980 1.0959 1.0957 1.0765 1.0757 1.0662 0.0015 0.0019 0.0022 0.0061 0.0124 0.0107 0.0302 0.0263 0.0439 0.0660 0.0513 0.0586 0.1009 0.1325 0.1542 0.1618 0.2432 0.2689 0.3765 0.2467 0.4763 0.4673 0.4022 0.4799 0.0951 0.6027 0.5038 0.6582 0.3902 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