Gaussian 09 GINC-KIMIK2104 CBGUSER 000153065 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 464.1604999999997 0 1 AuxInfo=1/0/N:21,30,26,25,31,28,20,19,29,18,22,13,24,15,12,17,27,23,10,9,11,16,14,1,7,8,4,3,2,5,6/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:46BrO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;;s11;s2s9s12;s12;s3s10s15;s1s10;s13s17;s12;s15;s13;;s4s7s22;s22;s19;s20s25;s8s24;s24;s27;s28;s29s30;s18;s7;s19;s20;s21;s21;s21;s22;s22;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8460.inp" -scrdir="/scratch/" chk=000153065.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153065 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 79 16 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 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 0 0 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 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 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 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 12 12 12 13 13 15 15 17 18 19 19 20 20 21 21 21 22 22 22 22 24 24 25 25 26 27 28 28 29 29 30 30 31 17 14 16 23 8 8 11 23 33 27 10 11 14 16 17 13 14 15 19 18 21 16 20 18 32 25 34 26 35 36 37 38 23 24 39 40 27 28 26 41 42 29 30 43 31 44 31 45 46 1.91 1.2245 1.2232 1.2268 1.2537 1.2538 1.4009 1.4014 1.0176 1.4221 1.3964 1.4 1.4772 1.4772 1.4 1.3952 1.4772 1.3965 1.4001 1.3935 1.4956 1.4771 1.4001 1.3952 1.0883 1.395 1.0867 1.3952 1.0867 1.0952 1.0948 1.0956 1.5205 1.5063 1.1036 1.0923 1.3891 1.3895 1.3934 1.0862 1.0862 1.395 1.3949 1.0864 1.3949 1.087 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 11 11 23 5 5 6 10 10 11 9 9 16 7 7 9 14 14 15 11 11 18 2 2 9 12 12 16 3 3 10 1 1 10 13 13 17 12 12 25 15 15 26 13 13 13 36 36 37 23 23 23 24 24 39 4 4 7 22 22 27 19 19 26 20 20 25 8 8 24 24 24 30 27 27 31 28 28 31 29 29 30 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 33 33 6 27 27 11 14 14 16 17 17 9 13 13 15 19 19 18 21 21 9 12 12 16 20 20 10 15 15 10 18 18 17 32 32 25 34 34 26 35 35 36 37 38 37 38 38 24 39 40 39 40 40 7 22 22 27 28 28 26 41 41 25 42 42 24 29 29 30 43 43 31 44 44 31 45 45 30 46 46 128.0262 114.3044 117.3074 122.2059 118.8926 118.9015 119.9218 120.4786 119.5997 120.4803 119.9178 119.6019 122.5731 117.4488 119.9781 120.4804 119.6078 119.9118 120.0996 121.4592 118.4412 122.4613 118.499 119.0396 120.4801 119.9157 119.6042 123.7919 117.1671 119.041 126.7177 113.3041 119.9782 120.1045 119.3307 120.5647 119.9849 121.4769 118.5382 119.9765 121.6085 118.415 110.7603 110.3968 111.9043 109.3813 106.8606 107.4049 113.4354 103.6165 114.7677 106.0801 116.5249 100.0645 126.796 122.3079 110.896 120.9324 118.2521 120.8154 120.106 119.9411 119.9529 120.1051 119.9447 119.9503 121.3683 119.0405 119.5911 119.5789 121.3606 119.0599 120.0055 122.241 117.7535 120.0167 120.0022 119.9811 119.9923 120.0334 119.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 33 33 11 11 33 33 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 9 9 17 17 9 9 16 16 7 7 9 9 15 15 19 19 14 14 19 19 14 14 15 15 11 11 21 21 11 11 11 18 18 18 12 12 20 20 12 12 16 16 1 1 10 10 12 12 34 34 15 15 35 35 24 24 39 39 40 40 23 23 39 39 40 40 22 22 28 28 22 22 27 27 19 19 41 41 8 8 24 24 24 24 43 43 27 27 44 44 28 28 45 45 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 11 11 11 11 23 23 23 23 27 27 27 27 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 21 21 21 21 21 21 16 16 16 16 20 20 20 20 18 18 18 18 25 25 25 25 26 26 26 26 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 9 13 9 13 4 22 4 22 24 29 24 29 16 17 16 17 7 13 7 13 2 12 2 12 3 15 3 15 1 18 1 18 18 21 18 21 2 9 2 9 16 20 16 20 25 34 25 34 17 32 17 32 36 37 38 36 37 38 3 10 3 10 26 35 26 35 13 32 13 32 26 41 26 41 25 42 25 42 4 7 4 7 4 7 27 28 27 28 27 28 8 29 8 29 30 43 30 43 20 42 20 42 31 44 31 44 31 45 31 45 30 46 30 46 29 46 29 46 89.9977 -90.0474 -82.8382 97.1166 -0.1013 179.9991 172.5498 -7.3498 -179.9209 -0.0073 0.0633 179.9769 179.9934 -0.002 0.0128 -179.9826 179.9571 0.0034 -0.0621 179.9841 -179.946 0.0012 0.0733 -179.9795 -179.9231 -0.0119 0.0723 179.9836 179.9617 0.0019 -0.0338 -179.9936 -179.9606 0.0969 -0.0045 -179.947 179.9325 -0.0168 -0.0816 179.9691 0.0178 -179.9897 -179.9681 0.0244 -179.9595 -0.0066 0.0265 179.9794 0.0043 -179.9034 179.9486 0.0408 -54.4813 66.8233 -173.6077 125.5753 -113.1201 6.4489 179.9134 -0.0037 -0.0792 -179.9962 -0.0393 179.9827 179.9533 -0.0247 -179.9679 -0.0613 -0.003 179.9036 -0.0628 179.9728 179.9829 0.0186 0.0031 -179.9827 179.9818 -0.0041 2.2778 -177.8173 -112.2803 67.6246 139.6733 -40.4219 89.9514 -90.0034 -156.9702 23.0749 -46.6574 133.3878 -0.0394 -179.9525 179.9143 0.0012 179.9452 0.2243 -0.0097 -179.7306 0.048 -179.9661 -179.9876 -0.0018 -179.9089 0.0654 0.0063 179.9806 0.0108 -179.922 179.7381 -0.1946 -0.0051 179.9657 -179.9806 -0.0097 -0.0034 -179.9743 179.9294 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 276 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 46 46 46 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= 23220 NPrTT= 120486 LenC2= 18625 LenP2D= 57045. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 1.17D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00358 0.00514 0.00798 0.01028 0.01173 0.01307 0.01588 0.01610 0.01659 0.01675 0.01801 0.01808 0.01865 0.01934 0.02009 0.02042 0.02081 0.02112 0.02117 0.02120 0.02122 0.02147 0.02154 0.02156 0.02157 0.02158 0.02159 0.02161 0.02166 0.02179 0.02196 0.02612 0.03404 0.03926 0.04315 0.04550 0.05195 0.06278 0.07073 0.07281 0.07820 0.10075 0.10630 0.13877 0.15318 0.15714 0.15908 0.15988 0.15999 0.16000 0.16000 0.16001 0.16004 0.16005 0.16012 0.16020 0.16252 0.17863 0.21787 0.21993 0.22018 0.22577 0.22634 0.22665 0.23385 0.23797 0.23953 0.24533 0.24805 0.24890 0.24930 0.24954 0.24970 0.24982 0.25022 0.25136 0.25407 0.25791 0.28537 0.29119 0.30594 0.31291 0.31899 0.32445 0.32990 0.34051 0.34132 0.34219 0.34262 0.34626 0.34836 0.35013 0.35149 0.35198 0.35202 0.35243 0.35252 0.35256 0.35262 0.35270 0.36346 0.37320 0.38519 0.40508 0.40661 0.41491 0.41911 0.42453 0.42796 0.44604 0.44957 0.45425 0.45821 0.45911 0.46057 0.46094 0.46300 0.46427 0.46504 0.46626 0.46814 0.47058 0.48633 0.59835 0.76652 0.78143 0.81868 0.86342 0.91381 0.92751 0.94117 RFO step: Lambda=-1.70830131D-07. 1 2 0.00067836 0.00000019 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.69624 2.44110 2.39980 2.38218 2.43704 2.44829 2.66565 2.64691 1.97752 2.80526 2.73708 2.72859 2.81466 2.83851 2.68158 2.71159 2.79992 2.68052 2.68111 2.65884 2.85343 2.82477 2.67693 2.66757 2.06761 2.65999 2.06681 2.66171 2.06762 2.08728 2.08703 2.08417 2.92215 2.86373 2.09268 2.08533 2.69371 2.67778 2.68197 2.06932 2.06949 2.67326 2.66691 2.07036 2.65714 2.06530 2.67154 2.06928 2.06803 2.22536 1.95336 2.04416 2.14516 2.06413 2.07373 2.10574 2.08891 2.08839 2.10132 2.04805 2.13369 2.07271 2.11138 2.09709 2.10514 2.08439 2.09363 2.05111 2.15540 2.07402 2.13072 2.06408 2.08811 2.11561 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0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00021 -0.00014 0.00001 0.00000 -0.00005 0.00004 -0.00007 -0.00004 0.00011 0.00012 0.00011 -0.00023 -0.00009 0.00005 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00019 0.00024 -0.00006 -0.00025 0.00026 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00007 0.00002 -0.00005 0.00007 0.00000 -0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00022 0.00003 -0.00003 -0.00022 -0.00022 0.00004 0.00001 0.00028 -0.00034 -0.00032 -0.00015 -0.00014 0.00027 0.00023 0.00037 0.00033 -0.00042 -0.00024 -0.00052 -0.00034 0.00020 -0.00016 0.00030 -0.00006 -0.00026 -0.00040 -0.00021 -0.00035 -0.00041 -0.00014 -0.00046 -0.00018 0.00034 0.00038 0.00015 0.00019 -0.00038 -0.00003 -0.00045 -0.00011 0.00000 -0.00004 0.00007 0.00004 0.00006 0.00004 -0.00001 -0.00003 -0.00006 -0.00008 -0.00009 -0.00012 -0.00105 -0.00114 -0.00107 -0.00101 -0.00110 -0.00104 0.00008 0.00021 0.00011 0.00025 -0.00002 -0.00003 -0.00006 -0.00007 0.00030 0.00032 0.00006 0.00008 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00015 -0.00041 -0.00017 -0.00043 -0.00019 -0.00045 0.00023 0.00027 0.00029 0.00032 0.00026 0.00029 -0.00006 -0.00008 -0.00009 -0.00011 0.00003 0.00002 0.00006 0.00005 0.00004 0.00002 0.00005 0.00002 0.00008 0.00003 0.00009 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 3.69626 2.44115 2.39982 2.38218 2.43708 2.44832 2.66564 2.64692 1.97749 2.80526 2.73706 2.72858 2.81465 2.83842 2.68146 2.71163 2.79997 2.68058 2.68112 2.65890 2.85344 2.82482 2.67695 2.66760 2.06761 2.65999 2.06682 2.66171 2.06762 2.08731 2.08705 2.08416 2.92219 2.86374 2.09271 2.08534 2.69374 2.67779 2.68199 2.06933 2.06950 2.67329 2.66692 2.07036 2.65713 2.06532 2.67156 2.06928 2.06803 2.22558 1.95322 2.04417 2.14516 2.06408 2.07377 2.10567 2.08888 2.08850 2.10144 2.04815 2.13347 2.07262 2.11143 2.09712 2.10515 2.08437 2.09363 2.05112 2.15534 2.07407 2.13073 2.06408 2.08809 2.11559 2.09012 2.07739 2.13928 2.08064 2.06320 2.18459 1.98543 2.11277 2.14376 2.06614 2.07304 2.09489 2.06572 2.12257 2.09670 2.06203 2.12445 1.94937 1.93707 1.92536 1.85105 1.89711 1.90172 1.97913 1.88092 1.88395 1.89936 1.93888 1.87821 2.17991 2.15235 1.94922 2.18272 2.07156 2.02849 2.09476 2.09484 2.09359 2.09624 2.09399 2.09296 2.12841 2.01928 2.13542 2.13404 2.06564 2.08347 2.08999 2.07060 2.12260 2.09461 2.09014 2.09841 2.08371 2.09422 2.10525 2.42978 -0.77992 -0.33091 2.74257 -0.03848 -3.11894 2.70518 -0.37528 -2.88082 0.27377 0.27976 -2.84883 3.08316 -0.04208 -0.07653 3.08142 -3.08163 0.12750 0.07805 -2.99601 -3.01435 0.10112 0.10934 -3.05838 -3.11924 0.01049 0.00518 3.13491 3.12479 -0.04885 -0.00012 3.10942 3.09256 -0.12827 -0.11809 2.94426 3.05763 -0.05883 -0.07547 3.09125 -0.00820 -3.13608 3.12485 -0.00302 3.14016 -0.00020 0.00700 -3.13336 0.02780 -3.13779 -3.03837 0.07923 -0.60511 1.45656 -2.71705 2.45626 -1.76525 0.34433 -3.12020 0.03285 0.00777 -3.12237 -0.00317 3.13622 -3.13135 0.00804 -3.11277 0.05291 0.05744 -3.06006 -0.00478 3.13775 3.13554 -0.00512 0.00541 -3.13871 -3.13390 0.00516 0.24783 -2.95376 -1.85566 1.22594 2.40362 -0.79798 1.05084 -2.05875 -3.13933 0.03427 -1.07456 2.09904 0.04565 -3.10981 -3.12724 0.00049 3.12420 -0.00886 0.01180 -3.12125 -0.00142 -3.14049 3.13923 0.00017 3.11714 -0.02561 -0.01140 3.12904 -0.01319 3.13660 3.11978 -0.01362 0.01010 -3.13453 -3.13030 0.00825 0.00177 -3.13676 3.13513 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000022 0.003073 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.793584e-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 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 12 12 12 13 13 15 15 17 18 19 19 20 20 21 21 21 22 22 22 22 24 24 25 25 26 27 28 28 29 29 30 30 31 17 14 16 23 8 8 11 23 33 27 10 11 14 16 17 13 14 15 19 18 21 16 20 18 32 25 34 26 35 36 37 38 23 24 39 40 27 28 26 41 42 29 30 43 31 44 31 45 46 1.956 1.2918 1.2699 1.2606 1.2896 1.2956 1.4106 1.4007 1.0465 1.4845 1.4484 1.4439 1.4895 1.5021 1.419 1.4349 1.4817 1.4185 1.4188 1.407 1.51 1.4948 1.4166 1.4116 1.0941 1.4076 1.0937 1.4085 1.0941 1.1045 1.1044 1.1029 1.5463 1.5154 1.1074 1.1035 1.4255 1.417 1.4192 1.095 1.0951 1.4146 1.4113 1.0956 1.4061 1.0929 1.4137 1.095 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 11 11 23 5 5 6 10 10 11 9 9 16 7 7 9 14 14 15 11 11 18 2 2 9 12 12 16 3 3 10 1 1 10 13 13 17 12 12 25 15 15 26 13 13 13 36 36 37 23 23 23 24 24 39 4 4 7 22 22 27 19 19 26 20 20 25 8 8 24 24 24 30 27 27 31 28 28 31 29 29 30 7 7 7 8 8 8 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120.0203 120.0258 119.9538 120.1053 119.9766 119.9179 121.9441 115.6984 122.3531 122.27 118.3526 119.3756 119.7448 118.6378 121.6174 120.0133 119.7556 120.2294 119.3883 119.9902 120.6212 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 23 23 33 33 11 11 33 33 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 9 9 17 17 9 9 16 16 7 7 9 9 15 15 19 19 14 14 19 19 14 14 15 15 11 11 21 21 11 11 11 18 18 18 12 12 20 20 12 12 16 16 1 1 10 10 12 12 34 34 15 15 35 35 24 24 39 39 40 40 23 23 39 39 40 40 22 22 28 28 22 22 27 27 19 19 41 41 8 8 24 24 24 24 43 43 27 27 44 44 28 28 45 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 11 11 11 11 23 23 23 23 27 27 27 27 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 21 21 21 21 21 21 16 16 16 16 20 20 20 20 18 18 18 18 25 25 25 25 26 26 26 26 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 9 13 9 13 4 22 4 22 24 29 24 29 16 17 16 17 7 13 7 13 2 12 2 12 3 15 3 15 1 18 1 18 18 21 18 21 2 9 2 9 16 20 16 20 25 34 25 34 17 32 17 32 36 37 38 36 37 38 3 10 3 10 26 35 26 35 13 32 13 32 26 41 26 41 25 42 25 42 4 7 4 7 4 7 27 28 27 28 27 28 8 29 8 29 30 43 30 43 20 42 20 42 31 44 31 44 31 45 31 45 30 46 30 46 29 46 29 139.2039 -44.688 -18.9581 157.15 -2.1919 -178.7046 154.9949 -21.5178 -165.0395 15.7042 16.0382 -163.2182 176.6366 -2.4241 -4.4059 176.5334 -176.5403 7.3188 4.5018 -171.6391 -172.7208 5.8029 6.2472 -175.2291 -178.7043 0.6242 0.3092 179.6377 179.0613 -2.7907 0.0192 178.1673 177.1713 -7.3709 -6.7746 168.6832 175.2109 -3.369 -4.298 177.1221 -0.47 -179.6817 179.0363 -0.1754 179.9142 -0.014 0.402 -179.5261 1.5963 -179.7776 -174.0802 4.5459 -34.6104 83.5201 -155.6139 140.7911 -101.0784 19.7877 -178.7784 1.8698 0.439 -178.9129 -0.1806 179.6937 -179.4096 0.4647 -178.3656 3.0135 3.288 -175.333 -0.2726 179.7814 179.6532 -0.2928 0.3111 -179.8354 -179.5586 0.2949 14.208 -169.2147 -106.3118 70.2655 137.7278 -45.6949 60.1952 -117.9731 -179.8867 1.945 -61.5824 120.2492 2.6186 -178.1746 -179.1725 0.0343 179.0017 -0.5085 0.673 -178.8372 -0.084 -179.9376 179.8621 0.0084 178.5948 -1.4687 -0.6582 179.2783 -0.756 179.7138 178.7494 -0.7808 0.58 -179.5928 -179.3546 0.4726 0.1031 -179.723 179.6311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 464.1604999999997 AuxInfo=1/0/N:21,30,26,25,31,28,20,19,29,18,22,13,24,15,12,17,27,23,10,9,11,16,14,1,7,8,4,3,2,5,6/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:46BrO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;;s11;s2s9s12;s12;s3s10s15;s1s10;s13s17;s12;s15;s13;;s4s7s22;s22;s19;s20s25;s8s24;s24;s27;s28;s29s30;s18;s7;s19;s20;s21;s21;s21;s22;s22;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.569886 0.000000 2.852480 5.339993 0.000000 7.016360 3.538506 6.950349 0.000000 10.539173 7.666686 11.272855 4.793919 0.000000 8.837358 5.814220 9.446479 3.489979 2.195278 0.000000 6.091175 2.596631 6.061066 2.351278 5.633796 3.605075 0.000000 9.758197 6.444018 10.278481 3.764383 1.253671 1.253815 4.497797 0.000000 4.242967 2.371353 3.625123 3.727548 7.893202 5.967138 2.456472 6.811260 0.000000 2.967421 3.617159 2.385005 4.818743 8.948503 7.073186 3.720627 7.942888 1.396444 0.000000 4.695078 2.831936 4.802578 3.001666 6.645945 4.682187 1.400910 5.607114 1.399977 2.420817 0.000000 5.640536 2.325432 3.575084 5.195809 9.713032 7.862980 4.361882 8.537592 2.546122 2.903900 3.823812 0.000000 4.108716 4.225531 5.049309 3.669437 6.624044 4.765933 2.389773 5.765215 2.420422 2.793682 1.395192 4.966544 0.000000 5.461816 1.224503 4.116755 3.927963 8.292995 6.400381 2.885716 7.118325 1.477217 2.494965 2.486987 1.477190 3.769021 0.000000 4.755856 3.587265 2.308225 6.026921 10.588563 8.732144 5.180248 9.465095 2.903942 2.546088 4.303720 1.396479 5.158749 2.494993 0.000000 3.280920 4.119013 1.223166 5.896075 10.277212 8.418237 4.951382 9.234996 2.494996 1.477228 3.777735 2.494927 4.270870 2.895025 1.477119 0.000000 1.910046 4.789732 2.856128 5.259482 8.928384 7.125327 4.192927 8.051920 2.420756 1.399963 2.793017 4.303664 2.416367 3.777665 3.823769 2.487012 0.000000 2.775489 5.029881 4.249413 4.771851 7.849432 6.091546 3.674674 7.063903 2.793585 2.420409 2.416309 5.158682 1.393523 4.270762 4.966496 3.769038 1.395190 0.000000 7.001643 2.756803 4.728746 5.882269 10.332055 8.552022 5.228723 9.121168 3.823994 4.303798 4.973104 1.400095 6.219611 2.487166 2.420827 3.777687 5.703659 6.524933 0.000000 5.534270 4.745690 2.730318 7.297800 11.929053 10.098768 6.554174 10.797778 4.303855 3.823948 5.703730 2.420889 6.525000 3.777803 1.400111 2.487072 4.973038 6.219550 2.792929 0.000000 5.232791 5.206284 6.513615 3.857152 5.585738 3.841395 2.821679 4.896339 3.802565 4.288943 2.522181 6.321748 1.495603 5.008761 6.625701 5.765986 3.772584 2.482725 7.495265 8.003092 0.000000 8.428858 3.697279 8.269458 2.410578 4.158206 2.495764 2.407507 2.904654 4.670354 6.007053 3.774749 5.945372 4.580166 4.572617 7.044192 7.106203 6.541773 5.934665 6.378680 8.320712 4.432737 0.000000 7.039927 3.020891 6.952365 1.226769 4.723206 2.983906 1.401433 3.553414 3.423214 4.683777 2.519010 4.990925 3.347622 3.580177 5.927025 5.831343 5.175417 4.626473 5.666672 7.249318 3.481586 1.520526 0.000000 9.550300 4.766950 9.373791 2.797063 3.575291 2.752594 3.755264 2.451234 5.870448 7.173701 5.029752 6.963584 5.758401 5.687041 8.092767 8.221106 7.700619 7.079768 7.259619 9.311617 5.493669 1.506295 2.530365 0.000000 7.546918 4.150882 4.944681 7.174525 11.697577 9.939026 6.588177 10.493407 4.966564 5.158711 6.219447 2.420442 7.386985 3.769025 2.793655 4.270733 6.524797 7.517220 1.395002 2.416250 8.731206 7.761903 7.033917 8.594206 0.000000 6.912277 4.967343 4.124731 7.796455 12.432750 10.638536 7.155169 11.259481 5.158790 4.966597 6.524879 2.793666 7.517329 4.270815 2.420509 3.769044 6.219485 7.387005 2.416106 1.395182 8.953306 8.630785 7.725028 9.530351 1.393388 0.000000 10.120396 6.004006 10.269578 3.446147 2.305876 2.306103 4.574128 1.422143 6.788988 8.011844 5.777542 8.149069 6.229810 6.820895 9.192845 9.167786 8.341467 7.541328 8.547780 10.453160 5.658775 2.519807 3.368087 1.389057 9.887017 10.761902 0.000000 10.213099 4.837769 9.684270 3.394613 4.721954 4.141312 4.557700 3.724090 6.340594 7.654442 5.762445 6.944756 6.678864 5.859814 8.162046 8.512252 8.365537 7.934464 6.991746 9.255553 6.634720 2.486199 3.333275 1.389523 8.239649 9.286798 2.416146 0.000000 11.272745 7.086789 11.371258 4.437584 2.707776 3.562030 5.879915 2.427841 7.980250 9.182152 7.040593 9.181111 7.491892 7.931444 10.243187 10.279762 9.530311 8.758563 9.477529 11.449305 6.920702 3.796090 4.592260 2.406047 10.766391 11.683562 1.394958 2.789783 0.000000 11.355845 6.130131 10.845461 4.397497 4.930412 4.951554 5.866997 4.211710 7.602328 8.871886 7.028046 8.131119 7.869033 7.121801 9.329140 9.699577 9.551201 9.099037 8.102139 10.367411 7.738852 3.773756 4.566631 2.406208 9.276613 10.340829 2.789702 1.394851 2.415791 0.000000 11.846573 7.140582 11.635513 4.839784 4.102322 4.721110 6.428328 3.708548 8.338889 9.569345 7.587955 9.173142 8.227060 8.062604 10.304603 10.520937 10.082149 9.469597 9.279726 11.410234 7.863262 4.284484 5.083736 2.778458 10.491229 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10.607870 6.110028 10.635960 3.818143 4.788403 4.283237 4.819125 3.801786 7.064849 8.379217 6.091216 8.242897 6.707299 6.989083 9.358478 9.473514 8.765107 8.032911 8.526631 10.575880 6.354720 2.523182 3.620666 1.417020 9.840463 10.791513 2.413492 0.000000 11.098491 7.832846 11.795404 4.317680 2.732044 3.618766 5.837408 2.454810 8.222657 9.398034 6.926773 9.973158 7.009961 8.554753 10.936285 10.728287 9.398125 8.321194 10.517667 12.279192 6.073368 3.905215 4.538435 2.488224 11.899949 12.717652 1.414627 2.809648 0.000000 11.722339 7.518223 11.914755 4.786035 4.984374 5.075891 6.110631 4.283726 8.375960 9.648121 7.333765 9.628774 7.802498 8.372563 10.717328 10.780971 9.934420 9.112462 9.916248 11.936724 7.277426 3.842145 4.826983 2.476904 11.215873 12.162554 2.801726 1.411270 2.434474 0.000000 11.950339 8.285452 12.453473 4.997785 4.134252 4.812202 6.544802 3.760346 8.893844 10.111289 7.700192 10.421743 7.937464 9.076558 11.446147 11.358890 10.223298 9.243679 10.837534 12.732479 7.157920 4.388928 5.205565 2.875136 12.180612 13.067345 2.439676 2.446675 1.406098 1.413717 0.000000 2.850616 6.162684 5.010524 4.889403 6.976940 6.098120 4.622096 6.716411 3.907344 3.442673 3.421182 6.270881 2.154113 5.392660 6.002245 4.717733 2.162583 1.094134 7.661606 7.219132 2.681048 6.680934 5.194671 7.526228 8.639095 8.445529 7.539417 8.655849 8.634945 9.636626 9.629060 0.000000 6.680568 1.682664 6.212668 3.230552 5.968250 3.927523 1.046456 4.824934 2.539672 3.980646 2.046202 3.802933 3.332796 2.368189 4.866929 4.982723 4.728960 4.461374 4.452586 6.182147 3.971538 2.537747 2.096047 4.035373 5.854917 6.595463 4.920298 4.941756 6.300232 6.313650 6.898035 5.426710 0.000000 7.872176 2.435828 5.798565 6.930554 10.021354 7.928591 4.972425 8.822719 4.168171 4.965832 5.115756 2.164073 6.496069 2.686315 3.436076 4.700483 6.354668 6.977789 1.093710 3.923365 7.653702 6.057053 5.964113 7.473302 2.188960 3.450790 8.663642 7.845199 9.944890 9.230275 10.199688 8.068179 4.094366 0.000000 5.364963 5.789219 2.445187 8.983967 12.424901 10.582692 7.312333 11.511907 4.964132 4.172084 6.389793 3.431528 7.070881 4.677675 2.160109 2.679913 5.159779 6.510484 3.923778 1.094136 8.573069 9.410152 8.513130 10.822661 3.453352 2.191268 11.726532 11.442892 13.041580 12.785427 13.535358 7.308613 7.026256 5.016922 0.000000 6.154377 5.110722 7.255465 2.888514 3.738323 2.487782 2.760683 3.278206 4.154744 4.911144 2.794442 6.551202 2.175596 5.148281 7.053822 6.381858 4.561456 3.358045 7.613823 8.462354 1.104539 3.877792 2.821635 4.534147 8.926197 9.301297 4.320982 5.885813 5.520962 6.825208 6.672742 3.637794 3.625243 7.518381 8.983376 0.000000 5.840511 5.723722 7.239216 2.251718 3.995703 3.490708 3.266080 3.726368 4.426421 4.986205 3.080946 6.926795 2.166563 5.588798 7.286883 6.474081 4.418967 3.122160 8.070163 8.679044 1.104407 4.276203 2.934098 4.675689 9.336965 9.606585 4.452680 5.829651 5.445218 6.631349 6.467146 3.220265 4.305975 8.062468 9.114547 1.764840 0.000000 5.144328 6.222280 6.911424 3.888281 4.784067 4.147911 4.035751 4.692314 4.600880 4.841913 3.458896 7.145729 2.157003 5.908962 7.307846 6.308342 3.996868 2.608040 8.390935 8.664938 1.102894 5.494183 4.208033 6.073881 9.587142 9.708381 5.757799 7.351991 6.789925 8.198462 7.953052 2.344207 4.963294 8.507575 8.980808 1.793655 1.796554 0.000000 8.788476 3.559288 8.416352 3.079787 5.411440 3.845397 2.765447 4.157910 4.819117 6.222189 4.102748 5.760938 5.105104 4.518328 6.945091 7.194467 6.861383 6.388971 6.038907 8.152597 5.234899 1.107400 2.159271 2.146130 7.389479 8.345100 3.485785 2.560816 4.632671 3.971997 4.827564 7.223493 2.547015 5.378023 9.060760 4.777468 5.072184 6.319672 0.000000 8.710305 3.872366 8.628034 3.240099 4.363786 2.416114 2.581788 3.086148 4.907625 6.300319 3.956523 6.197406 4.737839 4.816953 7.330734 7.423222 6.777365 6.111777 6.611344 8.619129 4.562507 1.103511 2.158744 2.172037 8.010042 8.915830 2.956050 3.258438 4.293562 4.501103 4.922154 6.847168 2.473511 5.988812 9.490629 3.790838 4.626197 5.538421 1.784287 0.000000 8.782935 4.855966 6.127531 9.238057 12.498048 10.409234 7.332700 11.320044 5.988491 6.288683 7.207056 3.441225 8.472617 4.676320 3.926556 5.421085 7.693964 8.639421 2.173255 3.440834 9.785850 8.557677 8.372511 9.952996 1.095038 2.182954 11.163866 10.236289 12.429799 11.593180 12.627813 9.689410 6.535626 2.528922 4.360726 9.777229 10.232384 10.542497 7.837088 8.517516 0.000000 7.779482 6.114598 4.868283 10.084645 13.535869 11.530724 8.255927 12.471065 6.284844 5.992751 7.699358 3.922796 8.700011 5.404379 3.440523 4.681566 7.232319 8.454787 3.439073 2.173624 10.160457 9.959923 9.411370 11.390464 2.182641 1.095127 12.486085 11.811894 13.789131 13.175154 14.110254 9.382827 7.683669 4.358060 2.531047 10.378015 10.665366 10.737433 9.382979 9.984530 2.512195 0.000000 10.612829 5.687406 10.357793 4.152753 5.768639 4.976356 4.829836 4.698103 6.880351 8.213400 6.097633 7.747177 6.904204 6.611804 8.912843 9.175014 8.753870 8.183617 7.893473 10.050813 6.785629 2.689816 3.806749 2.163976 9.152598 10.157471 3.408892 1.095590 3.905068 2.169999 3.435169 8.906797 4.778094 7.168387 10.954938 6.372078 6.319220 7.839125 2.252532 3.457053 9.476736 11.142769 0.000000 11.432617 8.631289 12.355139 4.917992 2.348383 3.877022 6.491959 2.609893 8.841348 9.946465 7.480146 10.741047 7.379138 9.293138 11.644747 11.333667 9.814493 8.641038 11.360363 13.015425 6.267335 4.770573 5.240393 3.460741 12.753442 13.523084 2.162774 3.901955 1.092912 3.438028 2.186968 8.830539 7.034874 10.825801 13.737123 5.714587 5.638044 6.833850 5.597538 5.049413 13.322780 14.604906 4.997354 0.000000 12.517843 8.139558 12.582412 5.657041 6.052734 6.150761 6.948137 5.378681 9.118234 10.388967 8.165856 10.188652 8.705266 9.015829 11.299922 11.446976 10.739134 9.986528 10.373275 12.458198 8.263974 4.696783 5.702026 3.459528 11.617437 12.602571 3.896668 2.173630 3.429795 1.095013 2.180920 10.540082 7.078636 9.652612 13.325025 7.854767 7.591173 9.205055 4.621757 5.380589 11.923014 13.579390 2.492187 4.352160 0.000000 12.894957 9.372254 13.479103 5.973617 4.773022 5.756969 7.618661 4.625283 9.952660 11.145085 8.744770 11.494563 8.918184 10.156534 12.508217 12.402059 11.210457 10.197441 11.902326 13.790375 8.073416 5.483143 6.266199 3.969488 13.235531 14.124261 3.432792 3.442173 2.170953 2.184554 1.094354 10.525859 7.990068 11.257320 14.584773 7.614781 7.332449 8.810310 5.896680 5.999478 13.667871 15.161149 4.342914 2.526137 2.522442 0.000000 0.1997088 0.0635389 0.0504761 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= 319 319 319 319 319 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 23220 NPrTT= 120486 LenC2= 18287 LenP2D= 55912. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 1.32D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 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= 321 321 321 321 321 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1381.98778774804 -1381.34494518287 0.642842565176 -1380.27736801189 1.067577170974 -1380.59808583701 -0.320717825120 -1379.80951699708 0.788568839938 -1382.58283474852 -2.773317751449 -1382.54960141670 0.033233331826 -1382.60545173095 -0.055850314248 -1382.61771422142 -0.012262490472 -1382.62101685235 -0.003302630930 -1382.62173444482 -0.000717592472 -1382.62178843667 -0.000053991849 -1382.62179770899 -0.000009272319 -1382.62179849655 -0.000000787555 -1382.62179866467 -0.000000168121 -1382.62179870781 -0.000000043140 -1382.62179871828 -0.000000010476 -1382.62179872046 -0.000000002182 -1382.62179872098 -0.000000000520 -1382.62179872105 -0.000000000068 -1382.62179872106 -0.000000000009 -1382.62179872104 0.000000000026 -1382.62179872 22 1.369548403408e+03 -8.896064483084e+03 3.307123848383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1720488448. IVT= 372259 IEndB= 372259 NGot= 2818572288 MDV= 1118084514 LenX= 1118084514 LenY= 1117967792 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.32871201e-02 1.88722112e+00 -1.08672095e+00 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 35 8 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013735741 -0.009713245 0.005564428 0.055901640 0.035450746 -0.024315012 -0.055179283 -0.034634005 0.021625459 -0.008276419 -0.002864662 0.045805320 0.042985707 -0.023680458 0.015764470 -0.035273886 -0.029981293 -0.023749089 0.021276095 0.004251596 -0.005806072 0.003358665 0.003572923 0.004155556 0.007952403 0.005264109 -0.003290473 -0.025515258 -0.003971595 0.007195477 -0.001993306 0.000837549 0.009114513 0.003923191 -0.000293475 -0.000817449 0.008164277 -0.020107986 0.001926196 -0.040020122 -0.012283118 0.014779018 0.001105667 -0.001281323 -0.000087617 0.030041700 0.030853636 -0.013707511 0.007138732 -0.010887988 0.000400806 -0.001742598 -0.003120649 0.000668729 0.004554342 0.011411806 -0.003220393 -0.011850236 0.001756804 0.003042818 0.002621976 -0.004043872 -0.001418110 -0.014263035 0.034173292 -0.020033172 0.000307278 -0.015152963 -0.046198360 -0.028013559 -0.016062451 -0.024617065 0.005586138 0.010762134 -0.003570825 -0.011521920 0.000613978 0.003177699 0.010280821 0.022793752 0.013176943 0.002467897 0.010892785 0.004288688 0.019362141 0.000043953 0.010408029 -0.002477640 0.012779088 0.002801654 0.007600645 0.000152129 0.003910474 -0.000862068 -0.003210473 0.000651258 0.005017699 0.004940273 -0.003266172 0.006867746 -0.002702703 -0.001405762 -0.000711204 -0.007616971 0.001546767 0.006865573 0.002728779 -0.003188414 0.007475546 0.002830886 0.000195898 -0.002641981 -0.004278193 0.001756241 -0.005296237 0.010551654 0.001666475 0.004172364 -0.009515735 0.004923038 0.000216758 0.006106010 -0.001066959 -0.005399020 0.002828945 0.001087485 -0.005773372 -0.000329952 -0.002949229 0.000693694 -0.007312050 -0.001557355 -0.000228790 0.006134394 0.001680473 0.004836979 0.001313942 0.002951128 0.055901640 0.015382823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.67927166459 -1382.67934015212 -0.000068487529 -1382.67933952204 0.000000630077 -1382.67934039830 -0.000000876259 -1382.67934062579 -0.000000227494 -1382.67934096199 -0.000000336195 -1382.67934097457 -0.000000012577 -1382.67934097473 -0.000000000167 -1382.67934097480 -0.000000000070 -1382.67934097485 -0.000000000048 -1382.67934097 10 1.367342659847e+03 -8.805563377014e+03 3.262989555054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1720488448. IVT= 372259 IEndB= 372259 NGot= 2818572288 MDV= 1118084514 LenX= 1118084514 LenY= 1117967792 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21622 0.78923 1.20486 1.14868 1.29155 0.36670 0.35309 0.49622 0.01840 0.02174 0.01926 1.13249 0.85922 0.96469 0.89092 1.15999 1.19734 1.02020 0.32143 0.38080 0.36652 1.13256 0.85908 0.97873 0.87420 1.14463 1.24218 0.96944 0.28164 0.35467 0.33660 1.13251 0.85915 0.97281 0.86837 1.25713 1.09875 1.02473 0.40634 0.33640 0.26448 1.13276 0.85882 0.99137 0.93224 1.10811 1.01523 1.16288 0.33705 0.26657 0.39478 1.13273 0.85885 0.98617 0.94543 0.93975 1.35116 1.00292 0.23557 0.45082 0.32001 1.15917 0.83099 0.82312 0.77957 0.97934 1.05553 1.08232 0.10793 0.29935 0.34045 1.15967 0.83045 0.89384 0.66061 0.95055 0.98825 0.96496 0.13992 0.14941 0.23943 1.17429 0.81373 0.73956 0.53812 0.90541 0.88274 0.82555 -0.11751 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0.81407 0.71915 0.74443 0.85489 0.91223 0.93858 0.11371 0.20568 0.22950 1.17458 0.81403 0.79095 0.28472 0.83720 0.81538 0.80763 0.10137 0.07750 0.08720 1.17440 0.81390 0.76015 0.37021 0.89197 0.88930 0.79231 -0.14060 -0.13120 0.09536 1.17443 0.81410 0.75720 0.54148 0.91006 0.92754 0.76244 -0.03477 0.15913 0.21587 1.17443 0.81410 0.75812 0.54318 0.93778 0.90409 0.75550 0.12064 0.01807 0.19842 1.17438 0.81381 0.76127 0.42784 0.92921 0.80608 0.83525 -0.11377 -0.01866 0.15359 1.17440 0.81403 0.75501 0.55740 0.91491 0.90460 0.79325 0.12953 0.16617 0.19419 1.17438 0.81399 0.75558 0.57756 0.90001 0.93579 0.77806 0.12367 0.13412 0.17764 1.17444 0.81410 0.75989 0.53383 0.90118 0.91438 0.77999 0.02439 0.11724 0.20704 1.17440 0.81413 0.75541 0.54495 0.92928 0.88729 0.79250 0.13442 -0.01277 0.19583 0.51162 0.22244 0.46183 0.15229 0.51019 0.19797 0.50885 0.19536 0.50363 0.23092 0.49858 0.21150 0.51169 0.26142 0.50906 0.24398 0.50272 0.21516 0.51470 0.24350 0.51457 0.24269 0.51520 0.24357 0.50660 0.20931 0.51436 0.24584 0.51383 0.24248 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 42 43 44 45 46 Br O O 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 C C C H H H H H H H H H H H H H H H 0.074046 -0.293594 -0.173739 -0.220681 -0.199810 -0.223426 -0.457767 0.022901 0.053211 0.432425 0.188912 0.282049 0.372511 -0.118951 0.271165 -0.213014 -0.459484 -0.356822 -0.374048 -0.376024 -0.824177 -0.706445 0.209442 0.484200 -0.227486 -0.224333 0.231010 -0.403480 -0.370795 -0.226477 -0.215435 0.265942 0.385875 0.291831 0.295788 0.265450 0.289919 0.226894 0.246960 0.282116 0.241794 0.242737 0.241229 0.284085 0.239801 0.243695 0.00000 6.67104329e-01 2.50276237e+00 -1.39391231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6956 6.3614 -0.3543 6.5930 -166.2435 -173.0679 -194.4671 -0.2071 13.1184 -0.4072 11.6826 4.8583 -16.5409 -0.2071 13.1184 -0.4072 272.2267 164.4081 -3.2096 5.6045 276.5756 28.1918 40.4229 49.1283 9.7479 15.5412 -16083.8604 -4558.4580 -900.1905 -509.2427 590.6171 -267.7196 279.2048 -57.7666 376.5927 -3633.4725 -3273.5398 -970.1704 155.5399 156.7649 -30.1490 0 -1382.679341 8.912E-9 1.637E-5 8.6857476,3.6120143,-12.2977618,-0.1539441,9.7532432,-0.3027324 C01 [X(C23H15Br1N2O5)] 0.6671043 2.5027624 -0.1393912 @ -0.000040311 0.000043017 0.000013660 -0.000001583 0.000023083 -0.000029369 0.000010309 -0.000067458 0.000027035 -0.000004635 0.000016896 -0.000005799 0.000047748 -0.000016751 0.000010198 -0.000009829 -0.000008180 -0.000031649 0.000024495 0.000002304 0.000021882 -0.000025517 0.000005273 0.000031328 0.000032333 0.000017965 -0.000022685 -0.000004184 -0.000026247 0.000019369 -0.000032317 0.000013301 0.000003495 -0.000004249 0.000010834 -0.000020845 0.000015450 -0.000003527 -0.000007020 0.000003940 0.000003963 0.000043888 0.000013385 0.000009559 -0.000004276 -0.000001898 -0.000019568 -0.000030742 -0.000007526 0.000021081 -0.000009182 -0.000003381 -0.000008629 -0.000005880 0.000001561 0.000008464 -0.000003888 -0.000010459 0.000011896 -0.000000745 -0.000003722 -0.000008646 0.000008279 -0.000002935 0.000027165 -0.000004235 0.000016824 -0.000052582 0.000005545 -0.000003030 0.000013872 -0.000002011 0.000015362 0.000006449 -0.000009369 -0.000009418 -0.000014749 0.000001510 -0.000012796 -0.000023150 -0.000003268 -0.000008415 -0.000001521 0.000000452 0.000006674 0.000020769 0.000002893 -0.000006478 0.000014771 0.000002318 0.000009630 -0.000022446 -0.000003198 -0.000004001 -0.000001726 -0.000008181 -0.000024902 -0.000025610 0.000007039 0.000003639 -0.000001536 -0.000004871 0.000000615 -0.000000975 -0.000003440 -0.000002480 0.000012354 -0.000002005 0.000017493 0.000006241 0.000004507 -0.000002806 -0.000001159 0.000019351 0.000000791 0.000016784 -0.000003131 0.000000011 0.000001280 -0.000001456 -0.000000050 0.000003185 -0.000003560 -0.000001409 0.000002057 -0.000007527 0.000001991 -0.000000274 0.000000682 0.000004540 -0.000009206 0.000002607 0.000001021 0.000003497 0.000000422 0.000000518 -0.000002118 0.000001870 464.1604999999997 AuxInfo=1/0/N:21,30,26,25,31,28,20,19,29,18,22,13,24,15,12,17,27,23,10,9,11,16,14,1,7,8,4,3,2,5,6/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:46BrO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;;s11;s2s9s12;s12;s3s10s15;s1s10;s13s17;s12;s15;s13;;s4s7s22;s22;s19;s20s25;s8s24;s24;s27;s28;s29s30;s18;s7;s19;s20;s21;s21;s21;s22;s22;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000153065 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H15BrN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.1604999999997 0 1 AuxInfo=1/0/N:21,30,26,25,31,28,20,19,29,18,22,13,24,15,12,17,27,23,10,9,11,16,14,1,7,8,4,3,2,5,6/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:46BrO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;;s11;s2s9s12;s12;s3s10s15;s1s10;s13s17;s12;s15;s13;;s4s7s22;s22;s19;s20s25;s8s24;s24;s27;s28;s29s30;s18;s7;s19;s20;s21;s21;s21;s22;s22;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21302.inp" -scrdir="/scratch/" chk=000153065-Freq.chk nprocshared=8 mem=21GB #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 000153065 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 79 16 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 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 0 0 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 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 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| 0.000215 0.000049 0.096737 0.025390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.495132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2792.5517673477 341 799 341 107 107 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 46 46 46 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 0 0 0 0 0 464.1604999999997 AuxInfo=1/0/N:21,30,26,25,31,28,20,19,29,18,22,13,24,15,12,17,27,23,10,9,11,16,14,1,7,8,4,3,2,5,6/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:46BrO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;;s11;s2s9s12;s12;s3s10s15;s1s10;s13s17;s12;s15;s13;;s4s7s22;s22;s19;s20s25;s8s24;s24;s27;s28;s29s30;s18;s7;s19;s20;s21;s21;s21;s22;s22;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707770 0.000000 2.925182 5.504268 0.000000 6.974830 4.679348 7.581719 0.000000 9.690522 7.648001 10.841940 4.074989 0.000000 8.524164 5.571737 9.216340 3.198725 2.270938 0.000000 6.191558 2.560403 6.167317 2.360390 5.288030 3.422580 0.000000 9.263625 6.489268 10.098966 3.264120 1.289626 1.295577 4.244157 0.000000 4.317005 2.435358 3.728033 4.238002 7.462779 5.667794 2.456518 6.560586 0.000000 3.006313 3.725882 2.433798 5.250875 8.438922 6.795872 3.787223 7.667708 1.448401 0.000000 4.782461 2.897236 4.942909 2.982209 6.038691 4.346049 1.410601 5.184220 1.443908 2.512978 0.000000 5.742680 2.382554 3.675440 6.285853 9.613703 7.622762 4.337772 8.554569 2.568373 2.942482 3.882934 0.000000 4.196225 4.317813 5.209852 3.123570 5.685078 4.371000 2.476311 5.106552 2.495073 2.907434 1.434914 5.062734 0.000000 5.546282 1.291776 4.216990 4.905679 8.132944 6.150033 2.861833 7.076107 1.489454 2.540305 2.536054 1.481651 3.848670 0.000000 4.858049 3.671676 2.387296 6.983145 10.377030 8.485323 5.191412 9.415301 2.942499 2.571731 4.385015 1.418473 5.276570 2.519527 0.000000 3.363649 4.236196 1.269917 6.585325 9.893049 8.167604 5.014407 9.068644 2.560419 1.502073 3.886523 2.538558 4.409461 2.947757 1.494802 0.000000 1.955968 4.878518 2.946075 5.252516 8.149909 6.780967 4.246593 7.572366 2.449427 1.419029 2.836864 4.360969 2.475067 3.817412 3.890256 2.558272 0.000000 2.835801 5.092519 4.355378 4.353567 6.886481 5.713684 3.733097 6.428272 2.814211 2.464318 2.429883 5.208235 1.406999 4.300945 5.034815 3.852556 1.411618 0.000000 7.125570 2.793525 4.843463 7.158443 10.415301 8.351495 5.195964 9.272102 3.859722 4.361153 5.037773 1.418784 6.323779 2.504763 2.456593 3.834996 5.779386 6.588394 0.000000 5.661745 4.833515 2.804624 8.347469 11.786304 9.872478 6.573820 10.808463 4.358818 3.863906 5.800879 2.452191 6.662769 3.813975 1.416571 2.509150 5.063872 6.313061 2.829972 0.000000 5.309156 5.314318 6.673987 2.856352 4.387855 3.457091 2.998781 4.041254 3.897283 4.409302 2.594308 6.434092 1.509969 5.111769 6.754309 5.910260 3.832881 2.511729 7.616073 8.150098 0.000000 8.538872 3.949805 8.506459 2.474231 4.342327 2.754811 2.440005 3.081968 4.807302 6.177575 3.813880 6.173361 4.581893 4.795487 7.265234 7.317866 6.621357 5.948187 6.634304 8.559886 4.443533 0.000000 7.093814 3.651512 7.325167 1.260595 4.332255 2.808279 1.400687 3.257973 3.703597 4.946096 2.521414 5.539229 3.132961 4.102019 6.413022 6.212244 5.218006 4.477595 6.297521 7.776745 3.112788 1.546332 0.000000 9.621839 5.445672 9.831226 2.876202 3.677905 2.882704 3.780306 2.544554 6.172471 7.478929 5.057687 7.634004 5.566507 6.264323 8.695743 8.679944 7.768657 6.938818 8.079593 9.992490 5.099357 1.515422 2.559068 0.000000 7.688263 4.200345 5.056770 8.485662 11.811700 9.750293 6.569701 10.676051 5.016034 5.220648 6.300528 2.448084 7.510541 3.798016 2.831522 4.326096 6.618201 7.601203 1.407604 2.450211 8.868469 8.024337 7.673640 9.453871 0.000000 7.051068 5.044018 4.212733 9.013558 12.440869 10.438631 7.161621 11.377352 5.216642 5.019946 6.621160 2.827671 7.655785 4.309265 2.448233 3.806962 6.317051 7.482781 2.448373 1.408518 9.103138 8.891364 8.325790 10.329799 1.419235 0.000000 9.924455 6.485888 10.505256 3.221379 2.383280 2.395037 4.468435 1.484479 6.883901 8.093921 5.599127 8.637613 5.776964 7.202471 9.606063 9.415170 8.160590 7.134290 9.210443 10.957422 4.946499 2.609622 3.228308 1.425450 10.604536 11.406924 0.000000 10.607870 6.110028 10.635960 3.818143 4.788404 4.283237 4.819124 3.801786 7.064849 8.379217 6.091215 8.242897 6.707299 6.989083 9.358478 9.473514 8.765107 8.032911 8.526631 10.575880 6.354721 2.523182 3.620665 1.417021 9.840463 10.791513 2.413492 0.000000 11.098491 7.832847 11.795405 4.317680 2.732044 3.618765 5.837408 2.454810 8.222657 9.398034 6.926773 9.973158 7.009961 8.554753 10.936286 10.728288 9.398126 8.321194 10.517668 12.279193 6.073369 3.905215 4.538435 2.488224 11.899950 12.717652 1.414627 2.809649 0.000000 11.722339 7.518224 11.914755 4.786035 4.984374 5.075890 6.110630 4.283727 8.375960 9.648120 7.333765 9.628774 7.802498 8.372563 10.717328 10.780971 9.934420 9.112462 9.916248 11.936724 7.277426 3.842144 4.826982 2.476903 11.215874 12.162554 2.801726 1.411270 2.434475 0.000000 11.950340 8.285453 12.453473 4.997786 4.134253 4.812202 6.544802 3.760346 8.893844 10.111289 7.700192 10.421743 7.937464 9.076558 11.446148 11.358891 10.223298 9.243679 10.837534 12.732480 7.157921 4.388928 5.205564 2.875136 12.180613 13.067346 2.439677 2.446675 1.406099 1.413717 0.000000 2.850615 6.162684 5.010524 4.889403 6.976940 6.098120 4.622096 6.716411 3.907343 3.442673 3.421182 6.270880 2.154112 5.392660 6.002245 4.717733 2.162583 1.094134 7.661606 7.219132 2.681048 6.680934 5.194671 7.526227 8.639094 8.445529 7.539417 8.655849 8.634945 9.636626 9.629060 0.000000 6.680568 1.682664 6.212669 3.230552 5.968250 3.927523 1.046456 4.824934 2.539672 3.980646 2.046201 3.802933 3.332796 2.368189 4.866930 4.982723 4.728960 4.461374 4.452587 6.182148 3.971538 2.537747 2.096047 4.035373 5.854917 6.595463 4.920298 4.941756 6.300232 6.313650 6.898035 5.426709 0.000000 7.872176 2.435828 5.798564 6.930554 10.021354 7.928591 4.972425 8.822719 4.168172 4.965832 5.115756 2.164072 6.496069 2.686315 3.436075 4.700483 6.354667 6.977788 1.093709 3.923365 7.653702 6.057053 5.964113 7.473303 2.188960 3.450789 8.663642 7.845200 9.944891 9.230275 10.199689 8.068179 4.094366 0.000000 5.364964 5.789219 2.445187 8.983967 12.424902 10.582692 7.312334 11.511907 4.964133 4.172085 6.389794 3.431528 7.070882 4.677675 2.160109 2.679913 5.159779 6.510484 3.923778 1.094136 8.573069 9.410152 8.513130 10.822662 3.453351 2.191268 11.726533 11.442892 13.041581 12.785427 13.535359 7.308612 7.026257 5.016921 0.000000 6.154377 5.110722 7.255466 2.888514 3.738323 2.487783 2.760682 3.278206 4.154743 4.911143 2.794441 6.551202 2.175595 5.148280 7.053822 6.381858 4.561456 3.358045 7.613823 8.462354 1.104539 3.877792 2.821635 4.534147 8.926197 9.301296 4.320982 5.885813 5.520962 6.825207 6.672743 3.637793 3.625243 7.518380 8.983376 0.000000 5.840511 5.723722 7.239217 2.251718 3.995703 3.490708 3.266080 3.726367 4.426420 4.986205 3.080947 6.926795 2.166563 5.588798 7.286883 6.474082 4.418968 3.122160 8.070164 8.679045 1.104408 4.276203 2.934099 4.675689 9.336965 9.606586 4.452680 5.829651 5.445218 6.631349 6.467147 3.220265 4.305975 8.062469 9.114547 1.764840 0.000000 5.144329 6.222279 6.911424 3.888281 4.784066 4.147911 4.035750 4.692313 4.600880 4.841913 3.458896 7.145728 2.157002 5.908962 7.307847 6.308342 3.996868 2.608040 8.390935 8.664938 1.102893 5.494182 4.208033 6.073880 9.587143 9.708381 5.757799 7.351991 6.789925 8.198461 7.953053 2.344208 4.963294 8.507574 8.980809 1.793654 1.796554 0.000000 8.788476 3.559288 8.416352 3.079787 5.411441 3.845396 2.765447 4.157909 4.819117 6.222189 4.102748 5.760938 5.105104 4.518329 6.945091 7.194468 6.861383 6.388971 6.038907 8.152597 5.234899 1.107400 2.159271 2.146131 7.389480 8.345100 3.485785 2.560816 4.632672 3.971997 4.827564 7.223493 2.547015 5.378024 9.060760 4.777468 5.072185 6.319671 0.000000 8.710305 3.872366 8.628034 3.240099 4.363786 2.416114 2.581787 3.086148 4.907624 6.300318 3.956521 6.197405 4.737838 4.816953 7.330734 7.423222 6.777364 6.111777 6.611343 8.619129 4.562507 1.103511 2.158743 2.172037 8.010042 8.915830 2.956050 3.258438 4.293562 4.501103 4.922154 6.847167 2.473510 5.988811 9.490630 3.790838 4.626197 5.538420 1.784286 0.000000 8.782936 4.855965 6.127531 9.238056 12.498048 10.409234 7.332700 11.320043 5.988492 6.288683 7.207056 3.441225 8.472618 4.676320 3.926555 5.421085 7.693964 8.639421 2.173255 3.440834 9.785850 8.557677 8.372510 9.952997 1.095038 2.182954 11.163865 10.236289 12.429799 11.593180 12.627813 9.689409 6.535626 2.528922 4.360726 9.777228 10.232384 10.542497 7.837088 8.517516 0.000000 7.779482 6.114598 4.868283 10.084645 13.535869 11.530724 8.255928 12.471065 6.284845 5.992751 7.699359 3.922797 8.700012 5.404379 3.440523 4.681566 7.232318 8.454787 3.439073 2.173624 10.160457 9.959924 9.411370 11.390464 2.182640 1.095127 12.486085 11.811894 13.789131 13.175154 14.110254 9.382826 7.683669 4.358059 2.531047 10.378014 10.665366 10.737433 9.382979 9.984529 2.512196 0.000000 10.612829 5.687406 10.357793 4.152753 5.768640 4.976356 4.829836 4.698103 6.880351 8.213400 6.097632 7.747176 6.904204 6.611804 8.912842 9.175014 8.753870 8.183617 7.893473 10.050813 6.785629 2.689816 3.806748 2.163976 9.152598 10.157471 3.408892 1.095590 3.905069 2.169999 3.435170 8.906797 4.778094 7.168387 10.954938 6.372078 6.319220 7.839124 2.252531 3.457052 9.476735 11.142769 0.000000 11.432617 8.631290 12.355140 4.917993 2.348384 3.877022 6.491959 2.609893 8.841348 9.946465 7.480146 10.741047 7.379138 9.293139 11.644748 11.333668 9.814493 8.641038 11.360364 13.015426 6.267335 4.770573 5.240393 3.460741 12.753443 13.523085 2.162774 3.901956 1.092912 3.438028 2.186969 8.830539 7.034874 10.825802 13.737124 5.714587 5.638044 6.833850 5.597538 5.049413 13.322781 14.604906 4.997355 0.000000 12.517844 8.139558 12.582412 5.657040 6.052734 6.150760 6.948137 5.378681 9.118234 10.388967 8.165855 10.188651 8.705266 9.015829 11.299923 11.446977 10.739134 9.986528 10.373275 12.458198 8.263974 4.696783 5.702025 3.459527 11.617437 12.602571 3.896668 2.173629 3.429795 1.095013 2.180919 10.540082 7.078636 9.652613 13.325026 7.854767 7.591173 9.205054 4.621757 5.380589 11.923014 13.579390 2.492187 4.352160 0.000000 12.894958 9.372254 13.479104 5.973617 4.773023 5.756968 7.618660 4.625283 9.952660 11.145085 8.744770 11.494563 8.918184 10.156534 12.508218 12.402059 11.210457 10.197441 11.902326 13.790376 8.073416 5.483143 6.266199 3.969488 13.235531 14.124261 3.432792 3.442173 2.170953 2.184554 1.094354 10.525859 7.990068 11.257320 14.584774 7.614781 7.332449 8.810309 5.896680 5.999478 13.667871 15.161149 4.342914 2.526137 2.522442 0.000000 C23H15BrN2O5 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 0 0 0 0 0 464.1604999999997 AuxInfo=1/0/N:21,30,26,25,31,28,20,19,29,18,22,13,24,15,12,17,27,23,10,9,11,16,14,1,7,8,4,3,2,5,6/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:46BrO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;;s11;s2s9s12;s12;s3s10s15;s1s10;s13s17;s12;s15;s13;;s4s7s22;s22;s19;s20s25;s8s24;s24;s27;s28;s29s30;s18;s7;s19;s20;s21;s21;s21;s22;s22;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1997088 0.0635389 0.0504761 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= 23220 NPrTT= 120486 LenC2= 18287 LenP2D= 55912. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 1.32D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 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= 321 321 321 321 321 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1382.05032305552 -1381.02452717396 1.025795881565 -1381.57529464275 -0.550767468794 -1379.22582180219 2.349472840562 -1382.53443565719 -3.308613855004 -1382.52097206029 0.013463596904 -1382.50858168377 0.012390376518 -1382.66888698819 -0.160305304419 -1382.67564497362 -0.006757985425 -1382.67904549401 -0.003400520396 -1382.67932499206 -0.000279498048 -1382.67934593434 -0.000020942284 -1382.67934797176 -0.000002037416 -1382.67934891047 -0.000000938709 -1382.67934897352 -0.000000063052 -1382.67934898605 -0.000000012527 -1382.67934898876 -0.000000002711 -1382.67934899032 -0.000000001554 -1382.67934899059 -0.000000000275 -1382.67934899055 0.000000000036 -1382.67934899052 0.000000000036 -1382.67934899 21 1.367342667237e+03 -8.805563509786e+03 3.262989726211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1720489004. IVT= 372815 IEndB= 372815 NGot= 2818572288 MDV= 1118083958 LenX= 1118083958 LenY= 1117967236 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571483 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1720130268. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 139 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 1.59D+03 2.02D+01. AX will form 139 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 9.96D+02 7.09D+00. 138 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 2.78D+00 1.74D-01. 138 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 3.05D-03 3.57D-03. 125 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 6.56D-07 5.36D-05. 32 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 6.63D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.12D-14 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 713 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.666 33.122 384.140 12.558 -8.193 154.049 953.514 61.933 862.190 16.905 8.002 307.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6348.400S Fri Sep 1 14:05:56 2017 -18.80553 -18.80538 -18.78278 -18.76708 -18.75585 -14.21631 -14.04315 -10.02421 -10.01801 -10.00718 -9.98604 -9.98297 -9.98293 -9.96071 -9.95783 -9.95703 -9.95001 -9.94597 -9.94389 -9.94112 -9.94105 -9.93782 -9.93742 -9.93729 -9.93716 -9.93679 -9.93378 -9.93316 -9.93137 -9.89088 -1.11478 -0.97666 -0.96826 -0.96334 -0.95781 -0.87779 -0.82484 -0.82151 -0.81028 -0.76395 -0.75286 -0.74653 -0.73944 -0.71544 -0.71072 -0.70008 -0.67334 -0.65414 -0.64360 -0.62782 -0.60373 -0.58670 -0.58443 -0.56976 -0.54906 -0.54182 -0.53688 -0.50182 -0.49870 -0.49610 -0.47944 -0.47204 -0.46291 -0.45909 -0.45560 -0.44626 -0.44206 -0.43847 -0.43230 -0.42167 -0.41882 -0.41598 -0.40426 -0.40268 -0.39971 -0.39806 -0.39077 -0.38392 -0.37772 -0.37107 -0.36905 -0.36182 -0.35449 -0.35174 -0.34910 -0.34876 -0.34302 -0.33709 -0.33660 -0.32938 -0.32545 -0.32177 -0.29731 -0.27366 -0.26650 -0.26434 -0.26199 -0.26153 -0.25675 -0.25515 -0.25311 -0.24928 -0.24191 -0.24042 -0.22221 -0.21662 -0.20827 -0.15046 -0.14242 -0.10476 -0.07122 -0.06833 -0.06366 -0.05621 -0.05339 -0.03461 -0.01069 -0.00191 0.04597 0.04751 0.05220 0.05678 0.06459 0.07079 0.07622 0.08839 0.09127 0.10243 0.11111 0.11182 0.11325 0.11456 0.11791 0.12500 0.12936 0.13404 0.13897 0.14153 0.14664 0.15277 0.15848 0.16195 0.16576 0.16793 0.17640 0.18176 0.18352 0.18548 0.19070 0.19112 0.20056 0.20205 0.21343 0.22117 0.22656 0.23112 0.23715 0.23814 0.24192 0.24832 0.25062 0.25350 0.25545 0.26133 0.26831 0.27602 0.27886 0.28275 0.28500 0.28839 0.29544 0.30504 0.30641 0.30761 0.31138 0.31957 0.32303 0.32666 0.32876 0.33534 0.34026 0.34234 0.34422 0.34766 0.35021 0.35112 0.35469 0.36087 0.36169 0.36335 0.36767 0.37014 0.37314 0.37764 0.38066 0.38380 0.38445 0.39117 0.39505 0.39948 0.40153 0.40797 0.41589 0.41643 0.42126 0.44386 0.44637 0.45533 0.46090 0.46667 0.46944 0.47013 0.47324 0.47779 0.48506 0.48755 0.48907 0.49245 0.50448 0.50765 0.51351 0.52206 0.53403 0.55400 0.55691 0.55808 0.56334 0.56998 0.57450 0.58901 0.59017 0.59806 0.60211 0.61021 0.61402 0.62152 0.62965 0.63442 0.64473 0.65498 0.65914 0.67484 0.68130 0.69074 0.69922 0.71141 0.72447 0.74628 0.75911 0.78157 0.78841 0.79732 0.79996 0.82033 0.82810 0.83971 0.84401 0.85471 0.86381 0.88022 0.88788 0.89789 0.90295 0.91167 0.92937 0.94384 0.95266 0.95626 0.96206 0.96764 0.97404 0.98604 0.99683 1.00352 1.01239 1.01871 1.03316 1.04251 1.04566 1.06981 1.08475 1.09350 1.11193 1.12471 1.13328 1.13916 1.15653 1.16881 1.17296 1.18925 1.19401 1.20110 1.21644 1.23379 1.25566 1.26953 1.28566 1.30960 1.33038 1.36107 1.36409 1.42511 1.45663 1.46609 1.50882 1.59193 1.66322 1.72267 1.74017 1.76904 8.40871 22.22788 22.30177 22.42014 22.45193 22.49290 22.51836 22.54777 22.55068 22.56472 22.57525 22.60615 22.62825 22.63388 22.63919 22.65508 22.66297 22.68822 22.69279 22.70613 22.71419 22.74732 22.76876 22.78819 31.34430 31.52574 41.45392 41.52508 41.54555 41.56208 41.57132 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 42 43 44 45 46 Br O O 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 C C C H H H H H H H H H H H H H H H 0.074092 -0.293532 -0.173791 -0.220667 -0.199856 -0.223471 -0.457863 0.022943 0.053451 0.432338 0.188786 0.282143 0.372495 -0.119291 0.271086 -0.212814 -0.459450 -0.356807 -0.374127 -0.375955 -0.824289 -0.706428 0.209650 0.484064 -0.227440 -0.224398 0.231177 -0.403387 -0.370859 -0.226456 -0.215458 0.265938 0.385896 0.291854 0.295764 0.265502 0.289932 0.226911 0.246948 0.282101 0.241757 0.242760 0.241196 0.284049 0.239806 0.243698 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 28 29 30 31 Br O O 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 C C C 0.074092 -0.293532 -0.173791 -0.220667 -0.199856 -0.223471 -0.071967 0.022943 0.053451 0.432338 0.188786 0.282143 0.372495 -0.119291 0.271086 -0.212814 -0.459450 -0.090869 -0.082273 -0.080190 -0.041944 -0.177380 0.209650 0.484064 0.014318 0.018362 0.231177 -0.162190 -0.086810 0.013350 0.028240 0.00000 -9.24478873e-01 2.39334351e+00 -3.80690351e-01 4.88665947e+02 3.31215835e+01 3.84139741e+02 1.25579257e+01 -8.19342133e+00 1.54049261e+02 -0.0005 -0.0004 -0.0002 1.0887 2.4510 5.0087 14.8454 21.0965 25.9025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6094 21.0828 25.8894 28.1983 40.9817 46.3060 70.8575 89.0828 109.2185 124.8673 134.6600 136.8941 152.2450 159.6605 173.9340 190.1080 229.9144 234.3192 246.1973 260.2710 270.8684 291.5276 308.5971 326.2345 341.0578 349.0466 364.6967 378.3003 408.7971 419.6940 423.4043 427.1711 438.0473 470.9434 477.4437 484.1960 507.1199 520.8001 549.6849 563.3913 582.0959 596.4686 634.8056 643.6731 660.5905 670.4001 677.2868 696.7405 707.0576 730.4362 733.6046 762.7677 767.0462 771.4283 784.0595 799.2753 810.5036 849.5878 856.5920 864.6121 879.1630 886.6768 902.5555 928.4628 934.5609 939.6337 973.9137 997.5341 999.2291 1000.7132 1004.5514 1016.5102 1040.1556 1043.6532 1045.9324 1061.4396 1065.8342 1095.5781 1137.5880 1166.4533 1170.5001 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3.7271 1.3669 1.9870 2.8069 1.7025 2.3075 3.0197 2.0245 1.8887 3.0605 1.1704 1.0942 2.1764 1.1748 2.6490 3.7866 4.0444 1.7092 1.5502 2.9884 2.7495 3.0636 1.6854 5.5564 6.4909 6.8941 6.4654 2.9903 2.1872 3.1534 2.0285 1.6069 1.7583 1.2244 3.2070 2.5132 1.2015 3.0239 4.6779 7.5325 5.0197 3.7774 5.2579 7.3155 7.0196 6.8050 3.2473 1.0365 1.0622 1.0967 1.0964 1.1007 1.0809 1.0877 1.0866 1.0910 1.0908 1.0924 1.0946 1.0960 1.0995 1.0972 0.0009 0.0021 0.0033 0.0050 0.0073 0.0085 0.0218 0.0387 0.0382 0.0543 0.0854 0.1036 0.0893 0.0919 0.1374 0.1009 0.0748 0.0553 0.2209 0.2328 0.2306 0.2437 0.1980 0.4458 0.2301 0.4354 0.5212 0.7158 0.7500 0.3536 0.3693 0.9306 0.5703 1.2678 0.8229 0.6714 0.6136 0.6505 0.9169 0.9364 1.1524 1.1400 1.4904 1.4952 1.5582 1.3375 1.3604 2.2997 1.1048 0.8650 1.2217 2.3883 1.6481 2.2774 0.5523 1.8782 0.7990 1.3442 0.8456 1.2080 1.2735 1.0199 0.6568 1.2148 1.0682 1.4492 0.7819 1.6585 0.8195 0.7970 2.2160 0.8322 1.2666 1.8013 1.0974 1.5317 2.0211 1.4317 1.4401 2.4534 0.9448 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