Gaussian 09 GINC-KIMIK2033 CBGUSER 000291525 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.0130999999999 0 1 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4403.inp" -scrdir="/scratch/" chk=000291525.chk nprocshared=4 mem=7GB #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 000291525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 11 12 13 13 13 11 6 5 6 8 5 7 10 9 9 13 11 14 15 12 16 12 17 18 19 20 1.8931 1.2091 1.425 1.5011 1.4074 1.3406 1.39 1.4496 1.427 1.3787 1.488 1.3667 1.1052 1.0908 1.36 1.0949 1.4354 1.0943 1.1041 1.1041 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 3 3 4 2 2 3 4 4 9 3 3 11 6 6 7 5 5 12 1 1 8 10 10 11 7 7 7 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 8 8 7 4 10 10 3 9 9 9 13 13 11 14 14 7 15 15 12 16 16 8 12 12 11 17 17 18 19 20 19 20 20 120.2742 120.4315 119.2943 119.8029 121.6943 117.5838 120.7219 115.3627 131.3012 113.3361 121.9518 115.0726 122.9756 120.228 115.6524 124.1196 122.9407 115.4053 121.6541 121.2055 116.2578 122.5367 119.9414 118.9991 121.0595 119.4918 121.4267 119.0816 111.0562 111.0569 112.9934 105.6674 107.8633 107.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 5 5 3 3 4 4 2 2 3 3 4 4 13 13 4 4 4 9 9 9 3 3 14 14 5 5 16 16 1 1 8 8 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 5 5 7 7 10 10 10 10 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 4 10 4 10 2 9 2 9 11 14 11 14 3 10 9 13 12 16 12 16 7 15 7 15 6 15 6 15 18 19 20 18 19 20 1 12 1 12 11 17 11 17 10 17 10 17 0.0011 179.9982 -179.9988 -0.0017 179.9977 0.0011 -0.0024 -179.999 0.0003 -179.9998 -179.9996 0.0003 -0.0028 -179.9997 0.0022 179.9998 0.0023 -179.9986 179.9993 -0.0016 -179.9977 0.0054 -0.0017 -179.9986 0.0002 179.9969 -179.9972 -0.0005 58.6419 -58.6358 -179.997 -121.3605 121.3617 0.0006 179.9991 0.0007 -0.0008 -179.9991 -0.0014 179.9981 179.9996 -0.0009 -179.9985 0.002 -0.0002 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3993 LenP2D= 14162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 1.14D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00925 0.00936 0.01177 0.01262 0.01598 0.01634 0.01818 0.01892 0.01924 0.02023 0.02077 0.02104 0.02167 0.02201 0.02322 0.07224 0.07576 0.14393 0.16000 0.16000 0.16000 0.16011 0.16027 0.16107 0.19089 0.20819 0.22514 0.23670 0.24437 0.24775 0.25000 0.25070 0.25174 0.27556 0.28855 0.33237 0.33241 0.33284 0.33652 0.33968 0.34277 0.34344 0.34756 0.36703 0.37503 0.40026 0.41424 0.43597 0.45837 0.48282 0.49969 0.51377 0.55218 0.83737 RFO step: Lambda=-2.40638657D-06. 1 2 0.00049136 0.00000030 0.00000023 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.68043 2.38847 2.68418 2.82788 2.62793 2.54935 2.61375 2.71786 2.71311 2.65070 2.85258 2.61075 2.06600 2.06387 2.62448 2.06395 2.70970 2.06608 2.08805 2.08805 2.08152 2.11073 2.13443 2.03802 2.06232 2.14504 2.03343 2.10471 2.06736 2.25107 1.96476 2.14336 2.01209 2.12774 2.09421 1.99635 2.19262 2.14016 2.03148 2.11155 2.12509 2.02758 2.13051 2.08824 2.09180 2.10314 2.07607 2.10889 2.09822 1.91882 1.91882 1.95299 1.86287 1.90402 1.90402 0.00004 -3.14156 -3.14159 0.00000 -3.14146 -0.00009 0.00017 3.14154 0.00000 -3.14158 3.14157 -0.00002 0.00002 -3.14157 -0.00001 3.14155 0.00000 -3.14159 3.14158 -0.00001 3.14143 -0.00016 0.00009 -3.14150 -0.00005 3.14154 3.14158 -0.00002 1.02300 -1.02293 -3.14156 -2.11862 2.11864 0.00001 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00007 0.00012 0.00029 -0.00076 0.00037 0.00005 -0.00011 -0.00003 -0.00003 0.00003 -0.00009 -0.00013 0.00003 -0.00008 -0.00008 -0.00007 0.00007 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00024 0.00019 0.00014 -0.00018 0.00014 0.00004 -0.00012 -0.00004 0.00016 -0.00016 0.00008 0.00008 0.00006 -0.00006 -0.00001 0.00000 -0.00005 0.00005 -0.00010 0.00010 0.00000 -0.00011 0.00012 -0.00002 0.00014 -0.00009 -0.00005 0.00008 0.00008 0.00007 -0.00007 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00068 -0.00001 -0.00069 0.00010 0.00026 -0.00032 -0.00028 -0.00050 0.00016 0.00024 0.00008 0.00004 -0.00012 0.00012 0.00005 -0.00039 -0.00005 -0.00005 -0.00005 -0.00012 -0.00021 -0.00009 0.00030 -0.00004 -0.00007 0.00014 -0.00007 -0.00014 -0.00047 0.00061 0.00013 0.00011 -0.00024 -0.00017 -0.00009 0.00026 -0.00042 0.00043 -0.00001 -0.00003 0.00040 -0.00037 -0.00035 0.00013 0.00022 -0.00008 -0.00034 0.00041 -0.00009 -0.00009 -0.00032 0.00020 0.00017 0.00017 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00007 0.00077 -0.00223 0.00078 0.00003 -0.00007 0.00004 0.00021 0.00003 -0.00033 -0.00029 0.00007 -0.00018 -0.00015 -0.00025 0.00031 0.00012 -0.00001 -0.00001 0.00017 0.00030 -0.00075 0.00045 0.00065 -0.00067 0.00052 0.00014 -0.00039 0.00007 0.00032 -0.00076 0.00033 0.00043 0.00040 -0.00032 -0.00008 0.00015 -0.00048 0.00033 -0.00045 0.00037 0.00009 -0.00025 0.00053 -0.00028 0.00055 -0.00023 -0.00032 0.00051 0.00051 0.00064 -0.00054 -0.00059 -0.00059 -0.00012 -0.00011 0.00000 0.00001 -0.00053 0.00032 -0.00064 0.00021 -0.00002 -0.00004 0.00010 0.00007 -0.00008 -0.00010 0.00006 0.00015 0.00000 -0.00001 0.00002 0.00001 0.00062 0.00060 -0.00034 -0.00035 0.00017 0.00018 0.00007 0.00008 -0.00007 -0.00002 -0.00005 0.00002 0.00007 0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00033 0.00061 0.00076 -0.00293 0.00087 0.00029 -0.00039 -0.00024 -0.00029 0.00019 -0.00009 -0.00021 0.00011 -0.00029 -0.00003 -0.00019 -0.00008 0.00007 -0.00006 -0.00006 0.00005 0.00009 -0.00083 0.00075 0.00061 -0.00074 0.00067 0.00008 -0.00053 -0.00040 0.00093 -0.00063 0.00044 0.00019 0.00023 -0.00041 0.00018 -0.00026 -0.00005 0.00031 -0.00048 0.00076 -0.00028 -0.00061 0.00066 -0.00005 0.00047 -0.00056 0.00009 0.00042 0.00042 0.00031 -0.00034 -0.00043 -0.00043 -0.00012 -0.00010 0.00000 0.00001 -0.00051 0.00031 -0.00062 0.00020 -0.00002 -0.00004 0.00009 0.00007 -0.00008 -0.00009 0.00006 0.00015 0.00000 -0.00001 0.00001 0.00001 0.00060 0.00059 -0.00033 -0.00034 0.00017 0.00018 0.00007 0.00008 0.00000 -0.00009 -0.00005 0.00009 0.00000 0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 3.68010 2.38907 2.68494 2.82495 2.62881 2.54964 2.61336 2.71762 2.71282 2.65089 2.85248 2.61054 2.06611 2.06357 2.62445 2.06376 2.70962 2.06614 2.08799 2.08799 2.08157 2.11082 2.13359 2.03877 2.06293 2.14430 2.03410 2.10479 2.06683 2.25066 1.96569 2.14273 2.01253 2.12793 2.09444 1.99594 2.19280 2.13989 2.03143 2.11186 2.12461 2.02835 2.13023 2.08763 2.09246 2.10309 2.07654 2.10833 2.09831 1.91924 1.91924 1.95330 1.86253 1.90359 1.90360 -0.00008 3.14152 -3.14159 0.00001 3.14122 0.00022 -0.00045 -3.14145 -0.00001 3.14156 -3.14152 0.00005 -0.00006 3.14153 0.00004 -3.14149 0.00000 3.14159 -3.14159 0.00000 -3.14116 0.00043 -0.00024 3.14135 0.00012 -3.14146 -3.14154 0.00006 1.02300 -1.02302 3.14158 -2.11853 2.11864 0.00005 3.14159 0.00001 0.00002 -3.14157 -0.00001 -3.14159 3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000760 0.000112 0.001817 0.000491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.354676e-06 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 1 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 11 12 13 13 13 11 6 5 6 8 5 7 10 9 9 13 11 14 15 12 16 12 17 18 19 20 1.9476 1.2639 1.4204 1.4964 1.3906 1.3491 1.3831 1.4382 1.4357 1.4027 1.5095 1.3815 1.0933 1.0922 1.3888 1.0922 1.4339 1.0933 1.105 1.105 1.1015 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0001|-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 = 0.0|-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 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 5 5 6 5 3 3 4 2 2 3 4 4 9 3 3 11 6 6 7 5 5 12 1 1 8 10 10 11 7 7 7 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 8 8 7 4 10 10 3 9 9 9 13 13 11 14 14 7 15 15 12 16 16 8 12 12 11 17 17 18 19 20 19 20 20 120.9362 122.2938 116.77 118.1625 122.9018 116.5071 120.5911 118.4511 128.9766 112.5723 122.8053 115.284 121.9108 119.9896 114.3826 125.6278 122.6219 116.3954 120.9827 121.7586 116.172 122.0694 119.6473 119.8516 120.5011 118.9499 120.8308 120.2194 109.9403 109.9402 111.8981 106.7348 109.0924 109.0925 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 5 5 3 3 4 4 2 2 3 3 4 4 13 13 4 4 4 9 9 9 3 3 14 14 5 5 16 16 1 1 8 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 5 5 7 7 10 10 10 10 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 4 10 4 10 2 9 2 9 11 14 11 14 3 10 9 13 12 16 12 16 7 15 7 15 6 15 6 15 18 19 20 18 19 20 1 12 1 12 11 17 11 17 10 17 10 0.0021 180.0016 -179.9997 -0.0003 180.0078 -0.005 0.0096 -180.0033 0.0003 180.0007 -180.0015 -0.0011 0.001 180.0016 -0.0008 -180.0025 0.0001 180.0002 -180.0005 -0.0004 -180.0093 -0.0091 0.0053 180.0054 -0.0026 -180.0028 -180.0009 -0.0011 58.6137 -58.6094 180.0021 -121.3879 121.389 0.0005 180.0001 -0.0001 -0.0004 -180.0006 0.0001 -180.0 180.0 -0.0001 -180.0003 -0.0003 -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|-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 0 232.0130999999999 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.311187 0.000000 4.157051 2.295662 0.000000 6.051321 4.091093 2.415660 0.000000 4.710726 3.590365 1.425008 1.340646 0.000000 5.334865 1.209055 1.501132 2.890342 2.537888 0.000000 6.857391 3.621429 2.780195 1.390009 2.362595 2.465150 0.000000 2.834523 2.711042 1.407442 3.690647 2.458305 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21391 0.79967 0.95831 1.34773 1.36399 0.17862 0.49166 0.54025 0.00889 0.02044 0.01684 1.13241 0.85926 0.96926 0.83864 1.27475 1.09603 1.05091 0.40914 0.22156 0.37385 1.15936 0.83081 0.84113 0.74380 0.98152 0.99471 1.06873 0.14844 0.09217 0.41729 1.15967 0.83036 0.87886 0.74689 0.91583 1.13730 0.90304 -0.14020 0.30934 0.30498 1.17443 0.81408 0.78002 0.30544 0.92950 0.82522 0.79647 0.02740 0.03501 0.19234 1.17450 0.81395 0.79663 0.17835 0.89450 0.84451 0.78219 0.02042 0.05953 0.16187 1.17447 0.81401 0.77916 0.31961 0.90351 0.91229 0.72885 -0.14485 0.04225 0.20942 1.17436 0.81407 0.76066 0.47364 0.81891 0.99200 0.78143 -0.01471 0.10378 0.17921 1.17424 0.81407 0.74412 0.53936 0.90929 0.93258 0.82945 0.20109 0.09239 0.26955 1.17437 0.81405 0.75878 0.52457 0.91619 0.94992 0.76007 -0.03053 0.20143 0.21576 1.17436 0.81405 0.73515 0.71332 0.81468 0.93019 0.84556 -0.06382 -0.00486 0.28204 1.17440 0.81404 0.76091 0.49931 0.95847 0.91138 0.74864 0.03568 -0.02070 0.21410 1.17416 0.81428 0.72612 0.72413 0.88077 0.93503 0.93452 0.14769 0.22090 0.22797 0.49475 0.19823 0.50975 0.23274 0.50698 0.21649 0.51031 0.22471 0.50474 0.24645 0.50474 0.24645 0.51198 0.25991 0.0037 -2.7075 -0.0004 2.7075 -73.6215 -90.7638 -86.0552 -2.5998 0.0000 -0.0005 9.8587 -7.2836 -2.5750 -2.5998 0.0000 -0.0005 -137.8590 -47.9002 0.0237 -16.1389 -5.2847 0.0054 -39.7451 -1.9622 0.0035 0.0028 -3187.5892 -945.6358 -101.9664 -68.8181 -0.0017 -87.9167 -0.0448 -0.0045 -0.0431 -674.7515 -609.4803 -166.9110 -0.0085 -0.0064 -17.4957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.340642 0.000000 4.199411 2.374660 0.000000 6.136686 4.186351 2.432957 0.000000 4.787658 3.664586 1.420407 1.349056 0.000000 5.335883 1.263922 1.496450 2.926408 2.538180 0.000000 6.904308 3.688419 2.773557 1.383137 2.344005 2.490006 0.000000 2.892022 2.728067 1.390643 3.703470 2.462127 2.459244 4.164199 0.000000 6.593220 2.437539 2.439267 2.445986 2.779831 1.435716 1.402688 3.706881 0.000000 4.230264 4.805500 2.430959 2.421420 1.438229 3.824393 3.675956 2.807482 4.217353 0.000000 1.947600 4.109585 2.400667 4.189088 2.840070 3.742394 4.999420 1.381550 4.839904 2.431625 0.000000 2.937581 4.998314 2.804612 3.693395 2.469815 4.300068 4.813774 2.444530 5.062097 1.388817 1.433909 0.000000 8.380303 4.981854 4.281321 2.444421 3.691097 3.879614 1.509518 5.671708 2.546500 4.864330 6.456252 6.124045 0.000000 3.088294 2.263235 2.093908 4.526446 3.404245 2.538906 4.722283 1.093282 3.954862 3.896960 2.205366 3.471812 6.218567 0.000000 7.485026 2.716260 3.434881 3.431112 3.871673 2.155978 2.176592 4.597314 1.092151 5.309407 5.816919 6.131713 2.784296 4.654535 0.000000 5.112889 5.761691 3.404530 2.612790 2.155710 4.687352 3.990283 3.898863 4.821986 1.092198 3.441515 2.175421 4.912015 4.986877 5.893227 0.000000 3.045990 6.061544 3.897834 4.582283 3.463556 5.392953 5.792406 3.430760 6.131723 2.163462 2.197626 1.093322 7.026445 4.385302 7.208274 2.529083 0.000000 8.713616 5.638238 4.753458 2.725052 4.002144 4.512021 2.153423 6.114628 3.269614 5.018091 6.784588 6.321522 1.104950 6.732149 3.554559 4.920122 7.151506 0.000000 8.713552 5.638200 4.753424 2.725021 4.002099 4.512032 2.153422 6.114583 3.269619 5.018025 6.784527 6.321451 1.104950 6.732115 3.554559 4.920052 7.151428 1.773397 0.000000 9.025537 5.020512 4.837084 3.386804 4.512752 4.101633 2.175357 6.208806 2.667124 5.792628 7.148280 6.981066 1.101493 6.595147 2.446454 5.940983 7.937387 1.797333 1.797334 0.000000 1.5829512 0.2812066 0.2391449 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3991 LenP2D= 14143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 1.18D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -544.314582181635 -544.086523875801 0.228058305834 -544.478458544947 -0.391934669146 -544.551568678062 -0.073110133115 -544.560438717283 -0.008870039220 -544.570543474138 -0.010104756856 -544.571431593517 -0.000888119379 -544.571552293831 -0.000120700314 -544.571560157074 -0.000007863243 -544.571560494363 -0.000000337289 -544.571560592674 -0.000000098311 -544.571560608335 -0.000000015661 -544.571560610728 -0.000000002393 -544.571560611071 -0.000000000343 -544.571560611108 -0.000000000036 -544.571560611108 0.000000000000 -544.571560611 16 5.335766085129e+02 -2.681408970800e+03 8.941118880332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.45491409e-03 -1.06522291e+00 -1.48269042e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020454891 0.006812111 0.000001184 0.014759245 0.079991599 0.000006610 0.009746780 -0.017265126 -0.000001567 -0.006020104 -0.007027503 0.000003924 -0.000235154 0.003596159 -0.000006497 0.001532677 -0.061648752 0.000000931 0.012158882 -0.015095435 -0.000007271 -0.019172192 0.016811076 0.000001741 -0.005499577 0.014943211 -0.000002517 -0.026510479 -0.004519310 0.000001780 -0.006141440 -0.011142036 -0.000002206 0.021889214 0.003928541 0.000001604 -0.012853944 -0.006305864 0.000000558 -0.004255967 -0.007796283 -0.000000645 -0.001634030 0.000215936 0.000001772 -0.000382582 0.002160948 0.000000483 -0.000705893 -0.000429142 -0.000001068 0.001796092 -0.000407999 0.001238642 0.001797940 -0.000407297 -0.001238315 -0.000724360 0.003585167 0.000000857 0.079991599 0.015465205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.579999138573 -544.580008381652 -0.000009243080 -544.579965983488 0.000042398165 -544.580039177409 -0.000073193921 -544.580041608010 -0.000002430601 -544.580041766335 -0.000000158325 -544.580041814096 -0.000000047761 -544.580041816559 -0.000000002463 -544.580041816744 -0.000000000185 -544.580041816783 -0.000000000039 -544.580041816783 0.000000000000 -544.580041817 11 5.332019356012e+02 -2.672879161773e+03 8.900181743826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 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 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 -18.751438 -14.100632 -14.008816 -10.019338 -10.012183 -9.994535 -9.983538 -9.970393 -9.960683 -9.950433 -9.919933 -9.902417 -0.977201 -0.929805 -0.867604 -0.806997 -0.767892 -0.731817 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1.246273 1.288821 1.308513 1.342079 1.415042 1.475097 1.698494 7.625190 22.273117 22.380978 22.445266 22.508229 22.529652 22.622933 22.630369 22.692509 22.697027 31.445032 31.548857 41.555489 29.117364 22.044349 22.044997 15.956935 15.955752 15.956460 15.954086 15.956733 15.954841 15.954001 15.953044 15.955216 2.180408 2.269014 1.923791 1.286669 1.345883 1.461843 1.709150 1.506616 1.621757 1.607002 1.696784 1.573346 1.475568 1.448640 1.248768 1.166848 1.301149 1.339398 1.520115 0.990175 1.538096 1.617269 1.242573 1.534412 1.490985 1.198018 1.408285 1.114009 0.760181 1.180489 2.011051 2.318590 1.710312 1.571242 1.661067 1.496175 1.942811 1.603193 0.331724 0.460072 0.351262 1.988587 1.896133 1.391030 1.235395 1.577721 1.703464 1.837565 1.412050 1.188037 1.349625 0.895032 1.196818 1.444844 1.754642 1.188470 1.363055 1.559612 1.549639 1.460184 1.554055 1.283574 2.131171 1.281187 1.396381 1.333467 1.913104 1.691412 2.092850 1.400937 1.442055 2.071889 2.069201 1.826982 1.474365 2.024885 2.118061 1.834521 1.391364 2.737048 1.063820 1.741816 1.487693 2.251344 2.839895 3.165700 3.209304 1.839255 3.134230 2.113371 2.057565 2.208908 2.078593 2.014926 2.247033 2.186420 2.613142 2.208365 2.710810 2.646005 2.815484 2.933412 2.756384 2.973062 2.802952 2.714988 2.845959 2.946006 2.845679 2.523385 2.843464 2.716476 2.589691 2.933688 2.865387 2.732941 2.833669 3.707652 4.211383 5.199761 3.409886 57.402144 57.408568 57.406506 57.405063 57.396417 57.393499 57.393402 57.387802 57.385263 80.074292 80.068785 105.843239 5.332019356012D+02 PT521.900S 2018-04-11T02:15:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C C C H H H H H H H 0.059710 -0.225806 -0.277978 -0.046070 0.120090 0.273557 0.261279 -0.083358 -0.506148 -0.284607 -0.240665 -0.096218 -0.785569 0.307020 0.257510 0.276524 0.264988 0.248811 0.248812 0.228116 0.00000 -9.99453 -9.98354 -9.97039 -9.96068 -9.95043 -9.91993 -9.90242 -0.97720 -0.92981 -0.86760 -0.80700 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22.50823 22.52965 22.62293 22.63037 22.69251 22.69703 31.44503 31.54886 41.55549 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 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 -18.75144 -14.10063 -14.00882 -10.01934 -10.01218 -9.99453 -9.98354 -9.97039 -9.96068 -9.95043 -9.91993 -9.90242 -0.97720 -0.92981 -0.86760 -0.80700 -0.76789 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0.27732 0.52135 -0.41300 0.08232 -0.15565 -0.59317 -0.00029 0.05478 -2.37674 0.48525 -0.81880 -0.00440 -0.51614 -0.18705 0.02938 0.01860 0.20941 -0.09586 -0.03645 -0.03061 -0.00090 -0.03305 -0.01248 -0.09983 -0.10981 -0.04748 -0.04537 0.01283 0.02003 0.01385 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21551 0.79331 0.95322 1.33802 1.36424 0.19454 0.49435 0.54707 0.00899 0.02077 0.01755 1.13252 0.85917 0.97322 0.86455 1.27561 1.04714 1.05404 0.42994 0.23770 0.39185 1.15933 0.83084 0.84122 0.73162 0.99087 0.99687 1.06756 0.13723 0.08814 0.41278 1.15970 0.83031 0.88271 0.75287 0.91270 1.13129 0.90213 -0.13490 0.29960 0.30316 1.17442 0.81409 0.78038 0.29371 0.93146 0.82270 0.80182 0.01763 0.04153 0.19140 1.17455 0.81401 0.79377 0.20683 0.88422 0.83029 0.77363 0.02033 0.04444 0.17720 1.17450 0.81402 0.77807 0.34515 0.90168 0.90397 0.72352 -0.13772 0.04883 0.21488 1.17435 0.81406 0.76387 0.47158 0.82183 0.99921 0.77518 -0.03476 0.10481 0.17885 1.17428 0.81409 0.74467 0.55314 0.90855 0.92287 0.81851 0.19199 0.08945 0.26980 1.17438 0.81407 0.75887 0.53323 0.90822 0.95271 0.75688 -0.02458 0.20212 0.22044 1.17443 0.81405 0.73492 0.72767 0.79696 0.92168 0.83722 -0.03277 -0.00900 0.27620 1.17442 0.81407 0.76130 0.51296 0.94924 0.91198 0.74319 0.03916 -0.01587 0.21767 1.17419 0.81428 0.72606 0.72740 0.87085 0.93337 0.93346 0.14629 0.21796 0.22468 0.49792 0.18790 0.50878 0.23415 0.50795 0.21453 0.50993 0.22304 0.50456 0.24871 0.50456 0.24871 0.51055 0.26329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C C C H H H H H H H 0.052405 -0.265760 -0.256456 -0.039584 0.130864 0.280732 0.233088 -0.068993 -0.487347 -0.296345 -0.241340 -0.108125 -0.768540 0.314178 0.257068 0.277517 0.267030 0.246724 0.246723 0.226158 0.00000 1.86194543e-02 -1.22603445e+00 -8.44048808e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0473 -3.1163 -0.0002 3.1166 -74.0572 -91.9182 -86.3647 -2.7028 -0.0001 0.0003 10.0562 -7.8048 -2.2513 -2.7028 -0.0001 0.0003 -139.5888 -53.6881 0.0228 -15.7953 -5.8189 0.0050 -40.8118 -2.9380 0.0043 0.0031 -3232.0891 -977.4279 -102.7983 -84.6511 0.0003 -103.2863 -0.0402 -0.0021 -0.0423 -684.9039 -617.5204 -171.3126 -0.0074 -0.0066 -22.0725 0 -544.5800418 9.184E-9 2.582E-4 7.476503,-5.8026911,-1.6738119,-2.0094892,-0.0000396,0.0002042 C01 [X(C9H7Br1N2O1)] 0.0186195 -1.2260344 -0.0000844 @ -0.000082655 0.000033055 -0.000000006 0.000065965 0.000101710 0.000012119 -0.000995561 0.001066268 0.000008849 -0.000073493 0.000294916 0.000000330 0.000337266 -0.000387357 0.000000875 0.000362501 -0.000807887 -0.000029762 -0.000188174 -0.000220375 -0.000000789 0.000542924 -0.000205493 0.000000226 -0.000005173 0.000097897 0.000008192 -0.000050697 -0.000214050 0.000000005 0.000116515 0.000077692 -0.000000333 -0.000257729 0.000085433 -0.000000061 0.000302911 0.000075034 -0.000000549 -0.000016810 0.000034036 -0.000000662 0.000095830 -0.000016110 0.000001108 0.000061432 0.000048916 0.000000070 0.000007348 -0.000036913 -0.000000009 -0.000073208 0.000000930 -0.000030530 -0.000073411 0.000000750 0.000030708 -0.000075780 -0.000028453 0.000000218 232.0130999999999 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291525 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.0130999999999 0 1 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4779.inp" -scrdir="/scratch/" chk=000291525-Freq.chk nprocshared=4 mem=7GB #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 000291525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001088 0.000252 0.004051 0.001076 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.873337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.0790470587 145 335 145 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.340642 0.000000 4.199410 2.374661 0.000000 6.136685 4.186350 2.432957 0.000000 4.787658 3.664587 1.420407 1.349055 0.000000 5.335883 1.263921 1.496450 2.926408 2.538180 0.000000 6.904307 3.688418 2.773556 1.383137 2.344005 2.490006 0.000000 2.892022 2.728068 1.390643 3.703470 2.462127 2.459244 4.164198 0.000000 6.593220 2.437539 2.439268 2.445986 2.779832 1.435717 1.402687 3.706882 0.000000 4.230264 4.805500 2.430959 2.421420 1.438229 3.824393 3.675955 2.807482 4.217352 0.000000 1.947600 4.109585 2.400667 4.189087 2.840070 3.742393 4.999419 1.381549 4.839904 2.431625 0.000000 2.937581 4.998314 2.804612 3.693394 2.469814 4.300068 4.813774 2.444530 5.062097 1.388817 1.433909 0.000000 8.380302 4.981854 4.281321 2.444421 3.691097 3.879615 1.509519 5.671708 2.546500 4.864330 6.456251 6.124044 0.000000 3.088294 2.263236 2.093908 4.526445 3.404245 2.538905 4.722282 1.093282 3.954862 3.896959 2.205366 3.471812 6.218567 0.000000 7.485025 2.716260 3.434881 3.431111 3.871673 2.155978 2.176591 4.597314 1.092150 5.309406 5.816919 6.131712 2.784296 4.654535 0.000000 5.112889 5.761692 3.404530 2.612790 2.155710 4.687353 3.990283 3.898863 4.821986 1.092198 3.441515 2.175421 4.912015 4.986877 5.893227 0.000000 3.045991 6.061544 3.897834 4.582282 3.463556 5.392953 5.792406 3.430760 6.131723 2.163462 2.197626 1.093323 7.026445 4.385302 7.208274 2.529083 0.000000 8.713616 5.638238 4.753458 2.725052 4.002144 4.512022 2.153424 6.114628 3.269614 5.018090 6.784588 6.321521 1.104950 6.732149 3.554559 4.920123 7.151506 0.000000 8.713551 5.638200 4.753424 2.725021 4.002098 4.512032 2.153423 6.114583 3.269619 5.018024 6.784526 6.321450 1.104950 6.732115 3.554559 4.920051 7.151427 1.773396 0.000000 9.025537 5.020512 4.837085 3.386805 4.512753 4.101634 2.175358 6.208807 2.667125 5.792628 7.148280 6.981066 1.101493 6.595147 2.446454 5.940984 7.937387 1.797333 1.797334 0.000000 C9H7BrN2O 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 0 232.0130999999999 AuxInfo=1/0/N:13,12,10,9,8,7,11,5,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s2s3;s4;s3;s6s7;s5;s1s8;s10s11;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.5829512 0.2812066 0.2391450 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= 4186 NPrTT= 21394 LenC2= 3991 LenP2D= 14143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 1.18D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -544.323459608561 -543.953445929397 0.370013679165 -544.368952492411 -0.415506563015 -544.538536267745 -0.169583775334 -544.550581499695 -0.012045231950 -544.577063468746 -0.026481969050 -544.579624060029 -0.002560591284 -544.580011684877 -0.000387624847 -544.580052374830 -0.000040689953 -544.580054329613 -0.000001954783 -544.580055194250 -0.000000864638 -544.580055319223 -0.000000124973 -544.580055333378 -0.000000014155 -544.580055334181 -0.000000000803 -544.580055334294 -0.000000000113 -544.580055334293 0.000000000002 -544.580055334306 -0.000000000014 -544.580055334 17 5.332020057351e+02 -2.672879398422e+03 8.900182902944e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666041. IVT= 83641 IEndB= 83641 NGot= 939524096 MDV= 883414051 LenX= 883414051 LenY= 883392585 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57588619. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 6.22D+02 1.39D+01. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 1.46D+02 1.68D+00. 60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 1.14D+00 2.05D-01. 60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 1.38D-03 5.48D-03. 52 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 4.65D-07 8.18D-05. 12 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 5.42D-11 8.14D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 4.44D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.698 1.156 134.641 0.013 -0.009 52.325 436.022 -14.499 336.247 0.004 -0.024 78.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.400S 2018-04-11T02:19:21.000+02:00 -18.75143 -14.10063 -14.00881 -10.01934 -10.01218 -9.99453 -9.98354 -9.97039 -9.96068 -9.95043 -9.91993 -9.90242 -0.97720 -0.92980 -0.86760 -0.80699 -0.76789 -0.73182 -0.71139 -0.66568 -0.62649 -0.60859 -0.57492 -0.52090 -0.49886 -0.48818 -0.44924 -0.43985 -0.43817 -0.40978 -0.39363 -0.38792 -0.37664 -0.36157 -0.35822 -0.35172 -0.35021 -0.33733 -0.30369 -0.28123 -0.27784 -0.24883 -0.23432 -0.22843 -0.20622 -0.10933 -0.09222 -0.06984 -0.04254 0.01491 0.03505 0.04452 0.04720 0.07607 0.08524 0.08957 0.10024 0.11526 0.12581 0.13249 0.14372 0.15248 0.16385 0.16610 0.16996 0.19880 0.21503 0.22335 0.23269 0.24234 0.24550 0.24944 0.25002 0.27663 0.28119 0.29528 0.30408 0.30964 0.32310 0.33617 0.33751 0.34451 0.35516 0.35977 0.36623 0.37882 0.39589 0.40323 0.41600 0.42933 0.43750 0.43857 0.44667 0.44957 0.46776 0.47359 0.49789 0.53031 0.54475 0.57150 0.58681 0.58956 0.60457 0.63057 0.64180 0.68184 0.68478 0.77204 0.77813 0.78753 0.82618 0.84265 0.85256 0.89858 0.91726 0.93460 0.94989 0.96321 0.98194 1.00436 1.03458 1.05879 1.05923 1.11275 1.14990 1.24628 1.28881 1.30852 1.34210 1.41503 1.47510 1.69850 7.62515 22.27312 22.38098 22.44527 22.50823 22.52965 22.62293 22.63036 22.69251 22.69703 31.44503 31.54886 41.55549 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 Br O N N C C C C C C C C C H H H H H H H 0.052396 -0.265792 -0.256455 -0.039638 0.130963 0.280793 0.232973 -0.069114 -0.487244 -0.296374 -0.241302 -0.108141 -0.768478 0.314227 0.257037 0.277509 0.267031 0.246727 0.246726 0.226156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N N C C C C C C C C C 0.052396 -0.265792 -0.256455 -0.039638 0.130963 0.280793 0.232973 0.245113 -0.230207 -0.018865 -0.241302 0.158890 -0.048869 0.00000 8.65070053e-02 -1.22303662e+00 8.50164014e-05 2.27697998e+02 1.15564396e+00 1.34640578e+02 1.30979881e-02 -9.05055879e-03 5.23252165e+01 0.0003 0.0004 0.0005 2.7475 3.7479 9.7301 55.0233 92.6214 136.7280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.0212 92.6149 136.7276 151.5758 171.9072 185.5112 235.6245 306.5120 332.3511 342.3566 424.6042 468.5674 501.4294 525.8336 538.5067 583.7744 615.7660 663.4746 678.1925 754.0220 756.5183 834.8265 839.8361 853.5298 921.8857 959.3941 983.0652 1012.9578 1024.7900 1045.9519 1073.5383 1126.1202 1159.4052 1205.3961 1249.5782 1284.9454 1311.1459 1360.1116 1396.5250 1426.0475 1452.5029 1458.1968 1484.9275 1514.4536 1544.7520 1614.8405 1665.7031 2993.4937 3076.9335 3113.2460 3170.3920 3177.2857 3184.9417 3194.8867 5.4505 1.0536 9.6071 5.1771 4.8221 4.6373 7.7543 3.6777 5.8545 7.2405 3.7946 6.7020 6.3580 3.1375 6.0816 6.1101 3.9546 6.6035 4.3869 3.9671 6.7569 1.5417 5.9864 1.4537 1.3641 5.1047 1.3148 1.5248 2.8794 1.5902 4.6274 1.5186 6.8324 1.5871 1.4674 3.1206 2.4254 2.8689 1.2836 4.0338 1.0456 1.2531 4.1927 5.0797 6.0741 7.2459 9.7521 1.0369 1.0969 1.1004 1.0901 1.0934 1.0923 1.0977 0.0097 0.0053 0.1058 0.0701 0.0840 0.0940 0.2536 0.2036 0.3810 0.5000 0.4031 0.8670 0.9419 0.5111 1.0391 1.2268 0.8834 1.7127 1.1888 1.3289 2.2784 0.6331 2.4877 0.6240 0.6830 2.7683 0.7486 0.9218 1.7816 1.0250 3.1421 1.1347 5.4112 1.3587 1.3500 3.0357 2.4566 3.1269 1.4749 4.8331 1.2998 1.5698 5.4470 6.8644 8.5398 11.1328 15.9421 5.4746 6.1187 6.2838 6.4557 6.5033 6.5281 6.6013 0.6419 0.1759 0.1983 0.0046 3.1665 5.0388 1.1644 2.8454 9.4258 1.6116 1.9037 2.5085 3.6149 11.9509 1.3224 5.7652 6.9716 22.1706 0.2225 0.1329 41.6218 43.6496 10.6011 31.8928 17.0670 14.4213 1.1744 5.4458 5.0426 11.3731 37.4360 17.1711 26.8677 10.9866 0.1596 2.6955 7.6091 10.0441 31.6821 217.8161 15.4430 11.6573 371.6094 57.7748 6.8407 73.6069 371.1994 10.5719 10.4923 20.4320 1.2396 20.4599 1.1876 1.1591 35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 0.34 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.28 0.00 0.00 -0.25 0.12 -0.07 0.42 -0.12 0.07 0.42 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.12 -0.48 0.33 0.12 0.48 0.33 0.00 0.00 -0.52 0.10 0.16 0.00 -0.32 -0.14 0.00 -0.04 -0.17 0.00 0.06 -0.03 0.00 0.03 -0.14 0.00 -0.17 -0.08 0.00 -0.04 0.07 0.00 -0.02 -0.22 0.00 -0.14 0.04 0.00 0.04 -0.17 0.00 0.00 -0.21 0.00 0.02 -0.21 0.00 0.01 0.25 0.00 -0.04 -0.22 0.00 -0.20 0.09 0.00 0.06 -0.17 0.00 0.04 -0.23 0.00 0.10 0.28 0.00 0.10 0.28 0.00 -0.11 0.35 0.00 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.34 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.06 0.00 0.00 -0.46 0.00 0.00 0.26 0.00 0.00 0.34 0.00 0.00 0.48 0.05 -0.02 0.08 -0.05 0.02 0.08 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 -0.21 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.31 -0.27 -0.06 -0.24 0.27 0.06 -0.24 0.00 0.00 -0.50 0.00 0.00 0.01 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.41 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.65 0.00 0.00 0.03 0.00 0.00 -0.18 0.18 0.13 0.06 -0.18 -0.13 0.06 0.00 0.00 0.37 0.21 -0.05 0.00 -0.12 0.09 0.00 -0.07 0.09 0.00 -0.17 0.06 0.00 -0.14 0.08 0.00 -0.08 0.09 0.00 -0.16 0.02 0.00 -0.05 0.06 0.00 -0.09 0.05 0.00 -0.06 0.02 0.00 0.04 0.00 0.00 -0.04 -0.01 0.00 -0.25 -0.23 0.00 -0.12 0.04 0.00 -0.05 0.01 0.00 0.02 0.05 0.00 -0.07 0.03 0.00 -0.41 -0.29 0.00 -0.41 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