Gaussian 09 GINC-KIMIK2033 CBGUSER 000178462 EM64L-G09RevD.01 13-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 275.88499999999993 0 1 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6295.inp" -scrdir="/scratch/" chk=000178462.chk nprocshared=4 mem=7GB #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 000178462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 8 8 8 10 11 11 11 7 9 10 6 7 8 7 9 9 10 12 13 14 11 15 16 17 1.9038 1.8844 1.2606 1.3664 1.3672 1.4453 1.3145 1.3724 1.375 1.4292 1.0928 1.0921 1.0927 1.5376 1.0925 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 9 1 1 4 4 4 4 12 12 13 2 2 5 3 3 6 10 10 10 15 15 16 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 9 9 10 10 4 5 5 12 13 14 13 14 14 5 6 6 6 11 11 15 16 17 16 17 17 107.441 126.0135 126.5455 104.7532 104.8381 125.3075 129.8542 125.45 122.747 111.8029 109.1149 110.2557 108.1546 108.4345 110.6762 110.1996 122.3817 126.4528 111.1648 122.4243 116.492 121.0837 109.3048 110.228 109.1252 109.8064 109.9419 108.4194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 7 7 4 4 10 10 4 4 9 9 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 10 9 10 1 5 1 5 12 13 14 12 13 14 1 4 2 6 2 5 2 5 3 11 3 11 15 16 17 15 16 17 -0.0194 179.881 -179.9528 -0.0524 -179.9383 -0.0085 -0.0053 179.9245 -137.2606 -18.2723 102.2812 42.8185 161.8067 -77.6398 179.9644 0.0325 -179.7406 -0.0454 179.7204 0.0404 -0.1737 -179.8537 -59.8692 120.1594 120.0053 -59.966 -79.481 159.7415 40.782 100.492 -20.2855 -139.2451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2863 LenP2D= 10421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00156 0.00622 0.01083 0.01996 0.02166 0.02411 0.02508 0.03610 0.04654 0.06249 0.06912 0.07583 0.07760 0.14990 0.15725 0.15888 0.16120 0.16367 0.16577 0.18177 0.19465 0.22710 0.24131 0.24911 0.25048 0.25321 0.26529 0.28445 0.31433 0.33758 0.34374 0.34481 0.34556 0.34603 0.34959 0.39008 0.39956 0.43058 0.48936 0.51337 0.53425 0.61679 0.68203 0.79069 RFO step: Lambda=-2.52362926D-08. 1 2 0.00088143 0.00000058 0.00000099 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.61933 3.63879 2.40822 2.70393 2.60951 2.79662 2.54330 2.60241 2.68820 2.79583 2.08454 2.07436 2.08454 2.87290 2.08752 2.08746 2.08004 1.85817 2.24474 2.18028 1.82168 1.80362 2.15666 2.32291 2.13910 2.16395 1.98013 1.91324 1.88601 1.91290 1.92293 1.90531 1.92337 2.05840 2.26361 1.96117 2.12025 2.08732 2.07562 1.94724 1.94706 1.88169 1.86506 1.91123 1.91151 0.00033 -3.14089 3.14118 -0.00005 3.14117 -0.00032 0.00029 -3.14120 -2.09120 0.00479 2.10113 1.04952 -3.13768 -1.04134 -3.14134 0.00015 3.14144 0.00008 -3.14158 -0.00027 -0.00041 3.14091 -0.00317 3.13815 3.13891 -0.00296 -2.09730 2.10128 0.00188 1.04457 -1.04004 -3.13945 0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00004 0.00004 0.00010 0.00000 -0.00010 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00014 -0.00012 0.00002 0.00005 0.00004 -0.00012 -0.00007 0.00013 0.00027 0.00046 0.00015 0.00006 -0.00017 -0.00027 -0.00232 -0.00222 -0.00229 -0.00193 -0.00182 -0.00190 -0.00012 -0.00002 -0.00003 -0.00003 0.00006 0.00006 -0.00016 -0.00016 0.00055 0.00034 0.00081 0.00060 -0.00062 -0.00069 -0.00048 -0.00041 -0.00049 -0.00027 0.00002 -0.00001 -0.00004 -0.00003 0.00005 0.00002 -0.00005 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00011 -0.00008 -0.00012 0.00000 0.00005 -0.00006 0.00007 -0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00008 0.00005 -0.00005 -0.00004 -0.00038 -0.00061 -0.00050 -0.00073 0.00005 0.00026 0.00016 0.00037 0.00069 0.00064 0.00072 0.00055 0.00049 0.00058 0.00021 -0.00001 -0.00020 -0.00025 0.00033 0.00040 0.00060 0.00066 0.00038 0.00041 0.00008 0.00011 0.00009 0.00005 0.00004 0.00006 0.00002 0.00001 0.00002 -0.00001 -0.00006 -0.00006 0.00006 0.00002 -0.00005 -0.00003 -0.00002 0.00009 -0.00002 -0.00001 -0.00001 -0.00007 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00015 -0.00004 -0.00001 0.00000 -0.00005 -0.00006 0.00006 0.00000 -0.00001 0.00003 -0.00002 0.00008 -0.00011 0.00010 0.00010 -0.00002 -0.00017 -0.00044 -0.00048 -0.00023 -0.00027 0.00020 0.00031 0.00000 0.00011 -0.00163 -0.00158 -0.00157 -0.00138 -0.00133 -0.00132 0.00009 -0.00003 -0.00023 -0.00028 0.00039 0.00046 0.00044 0.00050 0.00094 0.00076 0.00089 0.00070 -0.00053 -0.00064 -0.00044 -0.00035 -0.00047 -0.00026 3.61935 3.63878 2.40816 2.70387 2.60957 2.79663 2.54324 2.60238 2.68818 2.79592 2.08452 2.07434 2.08454 2.87283 2.08747 2.08747 2.08007 1.85816 2.24474 2.18029 1.82170 1.80364 2.15662 2.32293 2.13909 2.16397 1.98012 1.91319 1.88617 1.91286 1.92291 1.90530 1.92333 2.05834 2.26368 1.96117 2.12024 2.08735 2.07560 1.94732 1.94696 1.88179 1.86516 1.91122 1.91134 -0.00011 -3.14137 3.14095 -0.00032 3.14137 -0.00001 0.00029 -3.14109 -2.09283 0.00321 2.09956 1.04814 -3.13901 -1.04266 -3.14125 0.00012 3.14121 -0.00020 -3.14119 0.00019 0.00003 3.14141 -0.00223 3.13891 3.13980 -0.00225 -2.09783 2.10064 0.00144 1.04421 -1.04051 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.003562 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.353217e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 6 6 8 8 8 10 11 11 11 7 9 10 6 7 8 7 9 9 10 12 13 14 11 15 16 17 1.9153 1.9256 1.2744 1.4309 1.3809 1.4799 1.3459 1.3771 1.4225 1.4795 1.1031 1.0977 1.1031 1.5203 1.1047 1.1046 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 4 4 9 1 1 4 4 4 4 12 12 13 2 2 5 3 3 6 10 10 10 15 15 16 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 9 9 10 10 4 5 5 12 13 14 13 14 14 5 6 6 6 11 11 15 16 17 16 17 17 106.4652 128.614 124.9208 104.3747 103.34 123.5674 133.0927 122.5612 123.9855 113.4533 109.6205 108.0606 109.6012 110.1756 109.166 110.2013 117.9376 129.6955 112.3669 121.4813 119.5946 118.9241 111.5684 111.5584 107.8132 106.8598 109.5055 109.5213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 7 7 4 4 10 10 4 4 9 9 3 3 3 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 9 10 9 10 1 5 1 5 12 13 14 12 13 14 1 4 2 6 2 5 2 5 3 11 3 11 15 16 17 15 16 0.0191 -179.96 179.9762 -0.0029 179.9758 -0.0182 0.0166 -179.9773 -119.8169 0.2745 120.3858 60.1329 -179.7756 -59.6644 -179.9853 0.0085 179.9912 0.0049 -179.9995 -0.0152 -0.0233 179.9609 -0.1815 179.8028 179.8464 -0.1694 -120.1662 120.3946 0.1075 59.8493 -59.5899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.88499999999993 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.692222 0.000000 5.939252 4.356551 0.000000 2.917707 4.017169 3.092664 0.000000 2.838983 2.864385 4.531397 2.220855 0.000000 4.055594 2.919021 2.358746 1.366415 2.266504 0.000000 1.903801 3.946252 4.298303 1.367204 1.314509 2.203680 0.000000 3.354707 5.371702 3.250578 1.445253 3.612294 2.505621 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-0.11866 0.55212 0.29204 -0.66674 -0.74327 -1.23443 -0.29367 -1.13678 0.53754 -0.55952 -0.01631 -0.65752 0.20099 -0.09360 0.02965 -0.72051 -1.01928 -0.38660 -0.33684 -0.56871 -0.09993 0.10738 -0.11946 -0.24058 -0.50269 -0.07275 -0.08312 -0.00022 0.25627 -0.48702 -0.54187 -0.25011 0.31021 -0.25218 -0.12768 0.25823 -0.32463 -0.14459 0.00866 0.05194 -0.05224 -0.40441 0.20390 -0.28797 0.06836 1.09726 0.11246 0.31154 0.34626 1.30845 -0.16462 -0.05638 0.68628 -0.20430 1.17505 1.72176 -1.07351 -0.21000 -0.59180 0.31816 0.02606 -0.00883 -0.15847 0.15548 -0.04933 -0.00107 -0.01083 0.03341 -0.16364 -0.03186 0.01602 0.00854 -0.00312 -0.00005 -0.00002 -0.00002 -0.00009 -0.00013 -0.00005 -0.00019 -0.00012 -0.00035 0.00278 0.00723 0.00069 -0.00253 0.00392 0.02382 0.06465 0.08185 0.05383 0.05147 0.03356 0.03464 0.00303 -0.05756 0.02139 -0.02574 -0.11753 0.09652 0.06293 0.11534 0.15843 -0.09499 -0.04780 0.01312 0.00471 0.02442 -0.01813 0.00589 0.00509 -0.01414 -0.05838 0.00150 0.03590 -0.01458 -0.03754 -0.00075 0.00116 -0.01064 -0.00966 -0.00054 -0.00656 -0.00620 -0.00341 0.00540 0.01457 -0.04935 0.00695 0.13673 0.01739 -0.06096 0.02503 0.01551 -0.00828 0.00873 -0.04829 -0.01162 0.02856 -0.02773 0.03499 -0.02205 -0.06553 -0.00514 -0.00147 0.02052 0.00871 0.06428 -0.03269 0.06094 -0.03252 -0.01177 0.01272 -0.04826 -0.02936 -0.04158 -0.06923 0.00231 -0.11381 -0.01481 0.02479 -0.11172 0.04227 0.05954 0.10520 0.04682 0.06801 -0.02750 -0.04904 -0.01493 0.01286 -0.06465 -0.18224 -0.26306 -0.01839 0.03451 0.06766 0.48898 0.97624 0.00579 -0.25730 -0.33153 0.88256 -0.01806 -0.08300 0.06583 0.06543 0.01457 0.01376 0.00323 0.00254 0.00793 0.01354 0.00334 0.00118 0.00020 0.00318 0.00022 0.00037 0.00008 0.00067 -0.00042 -0.00026 0.00085 0.00069 0.00359 -0.01043 -0.00564 0.00027 -0.00309 -0.00200 -0.00042 0.00460 0.00775 0.01660 0.01171 0.02302 0.01977 0.00681 -0.02518 0.00529 -0.02786 -0.06880 0.06232 0.02960 0.07364 0.12104 -0.04125 -0.04119 -0.00147 0.00275 0.03939 -0.02665 -0.01330 -0.00299 -0.01464 -0.15602 0.02043 0.14142 -0.04548 -0.08266 -0.01617 0.00594 -0.08114 -0.09228 -0.02214 -0.11210 -0.06296 -0.35103 -0.30388 0.35327 -0.94821 -0.31805 1.61085 0.05785 -1.11853 0.24265 0.26383 -0.15586 0.32699 -0.54619 -0.41050 0.26716 -0.07822 0.18787 0.05148 -0.15183 -0.01650 -0.40629 0.40758 0.07486 -0.18386 -0.09195 0.38839 0.08533 -0.15311 -0.20022 -0.48113 -0.39919 -0.26775 -0.41445 -0.16110 -0.61849 -0.28283 -0.10851 -0.37126 0.12996 -0.08401 0.42111 0.04926 -0.24939 -0.12329 -0.06296 0.96758 0.37580 0.47671 0.22992 1.12141 0.14818 0.37808 -0.02246 -1.08126 -1.45708 0.18142 1.09666 0.83793 -1.26164 -0.19215 0.03300 -0.17394 -0.33457 -0.06502 -0.04210 -0.02998 -0.01692 -0.04790 -0.14538 -0.02951 -0.02021 0.00400 -0.01749 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21624 0.79134 0.92455 1.37285 1.36719 0.15838 0.49394 0.53822 0.01541 0.02226 0.01389 1.21363 0.80587 1.22320 1.08789 1.36539 0.39535 0.27962 0.53177 0.02603 0.01598 0.01696 1.13256 0.85911 0.97813 0.88248 1.28165 0.99522 1.08048 0.40986 0.28669 0.29064 1.15915 0.83100 0.83710 0.65909 0.97878 1.00531 1.13232 0.03076 0.06249 0.39204 1.15971 0.83033 0.88337 0.74433 0.96982 1.08129 0.89553 -0.05917 0.12244 0.27207 1.17414 0.81404 0.76068 0.20873 0.87353 0.89196 0.90607 -0.09634 -0.15567 0.21352 1.17425 0.81435 0.75749 0.50444 0.81394 0.86370 0.90842 -0.06831 0.21651 0.23152 1.17417 0.81437 0.73714 0.71753 0.98917 0.75462 0.98237 0.19030 0.05972 0.20793 1.17427 0.81411 0.73413 0.75202 0.84377 0.86018 0.89465 0.04107 0.01531 0.26921 1.17458 0.81379 0.79071 0.35443 0.90941 0.74962 0.82185 0.10416 0.14480 0.05331 1.17420 0.81427 0.73150 0.69934 0.90575 0.94398 0.89236 0.18056 0.22121 0.17408 0.51179 0.23524 0.51190 0.23126 0.51188 0.21632 0.50597 0.22503 0.51177 0.24967 0.50738 0.23432 0.1745 3.1586 2.4166 3.9809 -81.7372 -83.5005 -83.8117 -10.3729 4.9895 3.5633 1.2792 -0.4840 -0.7952 -10.3729 4.9895 3.5633 51.9945 73.3215 -2.4174 21.6955 19.4482 12.2069 17.4536 19.8592 3.5590 8.1644 -2046.2607 -1200.5103 -198.1701 64.9963 22.1536 69.5038 -7.3877 4.2640 -19.5315 -577.5981 -409.3008 -244.0811 15.8131 8.3283 37.6666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.728932 0.000000 5.792525 4.955300 0.000000 2.902065 4.141827 2.938033 0.000000 2.891598 2.844124 4.699634 2.279815 0.000000 4.105543 3.038167 2.404606 1.430859 2.326167 0.000000 1.915269 3.982356 4.266580 1.380895 1.345855 2.252615 0.000000 3.283409 5.564105 2.908605 1.479905 3.692062 2.623063 2.537061 0.000000 4.018368 1.925563 3.772648 2.238353 1.377135 1.422532 2.151301 3.694687 0.000000 5.441561 3.685071 1.274375 2.564611 3.779790 1.479489 3.675528 3.173379 2.662359 0.000000 6.688801 3.360347 2.418444 3.924339 4.541966 2.583756 4.815900 4.687970 3.199953 1.520273 0.000000 3.183444 6.127576 3.620774 2.122090 4.075718 3.318187 2.857218 1.103093 4.254994 3.914124 5.397652 0.000000 4.368964 5.751167 2.056028 2.098173 4.368533 2.714200 3.398555 1.097702 4.034890 2.703468 4.196862 1.804721 0.000000 3.176245 6.129489 3.625955 2.121847 4.074053 3.320965 2.854000 1.103093 4.256015 3.919722 5.405013 1.797945 1.805003 0.000000 6.861796 3.005674 3.155813 4.259846 4.528478 2.894064 4.977231 5.164065 3.190773 2.183175 1.104668 5.987560 4.781353 5.722082 0.000000 6.857291 3.006652 3.156920 4.256625 4.525492 2.892097 4.973536 5.160526 3.189012 2.183025 1.104636 5.710346 4.780199 5.989958 1.774355 0.000000 7.551529 4.421713 2.487088 4.694137 5.583577 3.479526 5.731554 5.199575 4.267440 2.132279 1.100710 5.898431 4.505449 5.907113 1.801066 1.801215 0.000000 0.8275123 0.3220113 0.2324935 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= 123 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2859 LenP2D= 10338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -442.943776109810 -442.280336719706 0.663439390104 -442.831596375847 -0.551259656141 -443.091850952403 -0.260254576556 -443.128621390928 -0.036770438524 -443.137053376517 -0.008431985589 -443.138641430695 -0.001588054179 -443.138994980676 -0.000353549981 -443.139144685011 -0.000149704334 -443.139160929881 -0.000016244870 -443.139164685554 -0.000003755673 -443.139164834676 -0.000000149122 -443.139164905970 -0.000000071294 -443.139164907447 -0.000000001477 -443.139164907542 -0.000000000095 -443.139164907549 -0.000000000007 -443.139164907540 0.000000000009 -443.139164908 17 4.241698892195e+02 -2.121869719325e+03 7.050810435930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 939524096 MDV= 909422772 LenX= 909422772 LenY= 909406955 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.86631608e-02 1.24270479e+00 9.50773070e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.004753240 0.005834691 0.001054128 0.007951904 -0.013430093 -0.001366872 -0.006453286 0.013213523 -0.011495821 -0.014666049 0.026365399 0.000956873 0.000265507 -0.030704161 -0.004162675 0.002350145 -0.012867353 0.005003872 -0.017771064 0.003275689 0.000514393 -0.002800676 0.007985581 -0.000479303 -0.005129284 -0.020560817 0.004759434 0.051863676 0.015633324 0.004734490 -0.019586850 -0.003424988 0.000402307 -0.005297831 0.003762831 0.002327779 0.004217078 0.002471496 -0.001321618 -0.001084629 0.008800756 -0.003564743 0.006081256 -0.004627056 -0.000848145 0.000095940 -0.006276735 0.006064159 0.004717404 0.004547912 -0.002578259 0.051863676 0.011956685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.162412361325 -443.162419809390 -0.000007448065 -443.162419801779 0.000000007611 -443.162419818502 -0.000000016722 -443.162419820354 -0.000000001852 -443.162419820593 -0.000000000239 -443.162419820595 -0.000000000002 -443.162419820604 -0.000000000009 -443.162419821 8 4.235119912185e+02 -2.104777024150e+03 6.970599735325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 939524096 MDV= 909422772 LenX= 909422772 LenY= 909406955 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= 7750 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 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 -18.769128 -14.103518 -14.032795 -10.031803 -10.015912 -10.005943 -9.982401 -9.949937 -9.908641 -0.989286 -0.962267 -0.863109 -0.801381 -0.774132 -0.724453 -0.683179 -0.667988 -0.591100 -0.556348 -0.526471 -0.471246 -0.458042 -0.437376 -0.422067 -0.407142 -0.398746 -0.390150 -0.387896 -0.370730 -0.358869 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105.843629 4.235119912185D+02 PT1604.800S 2017-09-13T18:01:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O N N C C C C C C H H H H H H 0.085741 0.038307 -0.196838 -0.088043 0.100276 0.409319 -0.216304 -0.627321 -0.398710 0.083347 -0.737256 0.252976 0.256846 0.271802 0.269006 0.238558 0.258294 0.00000 -10.00594 -9.98240 -9.94994 -9.90864 -0.98929 -0.96227 -0.86311 -0.80138 -0.77413 -0.72445 -0.68318 -0.66799 -0.59110 -0.55635 -0.52647 -0.47125 -0.45804 -0.43738 -0.42207 -0.40714 -0.39875 -0.39015 -0.38790 -0.37073 -0.35887 -0.33294 -0.31717 -0.29347 -0.28914 -0.27108 -0.26408 -0.26303 -0.22939 -0.22030 -0.10913 -0.07895 -0.05349 -0.03795 0.01014 0.02995 0.03723 0.03882 0.04223 0.05159 0.05181 0.07477 0.09633 0.11678 0.13020 0.13291 0.15294 0.16495 0.17677 0.17976 0.18424 0.20760 0.22019 0.22594 0.22670 0.25421 0.25674 0.27004 0.27896 0.29495 0.30393 0.33107 0.33146 0.33710 0.34763 0.38072 0.38769 0.39224 0.41748 0.42730 0.43142 0.44707 0.45304 0.46401 0.46632 0.47541 0.49126 0.50687 0.53256 0.55918 0.58339 0.61530 0.62696 0.64168 0.74312 0.74578 0.78375 0.86298 0.87023 0.88287 0.90775 0.93647 0.97787 1.00558 1.05057 1.06149 1.07239 1.09791 1.10620 1.21543 1.23371 1.38093 1.43045 1.64918 7.85534 8.76340 22.32143 22.39378 22.52207 22.56122 22.60725 22.63296 31.44505 31.50994 41.52875 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 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 -18.76913 -14.10352 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5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21693 0.78963 0.93769 1.37607 1.34624 0.17001 0.49113 0.52321 0.01467 0.02231 0.01378 1.21589 0.79812 1.25747 1.05386 1.35012 0.41558 0.26574 0.53170 0.02378 0.01304 0.01697 1.13254 0.85916 0.97339 0.88142 1.33331 1.04728 0.98443 0.45724 0.21877 0.37565 1.15926 0.83097 0.83406 0.70800 0.96499 0.99056 1.10554 0.06530 0.09000 0.38697 1.15980 0.83026 0.88916 0.76693 0.95122 1.07276 0.89245 -0.04466 0.14712 0.26702 1.17434 0.81411 0.75416 0.35089 0.83821 0.85741 0.88808 -0.07374 -0.20984 0.21480 1.17437 0.81433 0.76409 0.50031 0.81060 0.85567 0.87560 -0.05169 0.20507 0.22052 1.17422 0.81437 0.73477 0.74282 1.00546 0.73272 0.96288 0.22047 0.06866 0.19492 1.17439 0.81406 0.73703 0.78000 0.83779 0.84964 0.85489 0.07128 0.01478 0.26156 1.17463 0.81386 0.79285 0.32094 0.91066 0.86012 0.68881 0.05803 0.04060 0.16217 1.17419 0.81425 0.72715 0.72311 0.88001 0.93456 0.92555 0.16892 0.21659 0.21031 0.50825 0.23588 0.49719 0.18706 0.50823 0.23600 0.50252 0.24303 0.50256 0.24308 0.50540 0.23467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O N N C C C C C C H H H H H H 0.098352 0.057746 -0.263190 -0.135648 0.067938 0.391577 -0.168865 -0.651299 -0.395408 0.177324 -0.774647 0.255869 0.315750 0.255766 0.254450 0.254360 0.259926 0.00000 4.71162102e-02 6.13649528e-01 -8.95880185e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1198 1.5597 -0.0228 1.5645 -78.5676 -87.9452 -82.0277 -12.9033 1.1930 -1.9054 4.2792 -5.0983 0.8191 -12.9033 1.1930 -1.9054 57.6513 46.7003 -38.6822 12.0333 14.6785 -13.5083 22.0433 17.2120 -15.6184 -2.8280 -2024.8815 -1340.5362 -199.1435 76.6340 -154.2428 38.6401 37.5403 -186.8853 54.6390 -614.5412 -394.2497 -261.0959 10.2335 -65.4862 38.1369 0 -443.1624198 9.908E-9 2.124E-5 3.1814941,-3.7904906,0.6089965,-9.5932872,0.8869693,-1.4166097 C01 [X(C6H6Br2N2O1)] 0.0471162 0.6136495 -0.0089588 @ -0.000005904 0.000006451 0.000007394 -0.000015864 -0.000000593 0.000012072 -0.000009679 -0.000044934 0.000004022 0.000040534 0.000011031 0.000008238 -0.000003882 0.000035836 -0.000016408 -0.000060869 -0.000022322 0.000010836 -0.000006420 -0.000059685 -0.000002123 0.000020167 -0.000002809 -0.000004176 -0.000000684 0.000017710 0.000021752 0.000042844 0.000049834 -0.000038698 -0.000025553 -0.000010817 -0.000010326 0.000012435 0.000007942 -0.000000150 -0.000007855 0.000015674 0.000005902 0.000006158 -0.000008411 0.000004478 -0.000001220 0.000006765 -0.000002850 0.000002371 0.000008352 0.000000514 0.000013420 -0.000010024 -0.000000475 275.88499999999993 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178462 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.88499999999993 0 1 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5209.inp" -scrdir="/scratch/" chk=000178462-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 000178462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 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 (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| 0.000098 0.000036 0.009962 0.003361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.774818e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.0426683492 124 278 124 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.728931 0.000000 5.792525 4.955299 0.000000 2.902065 4.141826 2.938033 0.000000 2.891598 2.844123 4.699633 2.279815 0.000000 4.105542 3.038166 2.404606 1.430859 2.326166 0.000000 1.915269 3.982355 4.266580 1.380895 1.345856 2.252615 0.000000 3.283409 5.564105 2.908605 1.479905 3.692062 2.623063 2.537061 0.000000 4.018368 1.925563 3.772647 2.238353 1.377134 1.422532 2.151301 3.694688 0.000000 5.441561 3.685070 1.274375 2.564610 3.779790 1.479489 3.675528 3.173379 2.662359 0.000000 6.688801 3.360347 2.418443 3.924338 4.541965 2.583756 4.815900 4.687970 3.199953 1.520272 0.000000 3.183444 6.127575 3.620774 2.122089 4.075718 3.318186 2.857217 1.103092 4.254993 3.914123 5.397651 0.000000 4.368964 5.751167 2.056028 2.098173 4.368532 2.714200 3.398555 1.097702 4.034889 2.703468 4.196861 1.804720 0.000000 3.176246 6.129488 3.625955 2.121847 4.074053 3.320965 2.854000 1.103093 4.256015 3.919722 5.405013 1.797945 1.805003 0.000000 6.861796 3.005673 3.155813 4.259846 4.528477 2.894064 4.977231 5.164065 3.190773 2.183176 1.104669 5.987559 4.781353 5.722082 0.000000 6.857290 3.006652 3.156920 4.256625 4.525492 2.892097 4.973536 5.160527 3.189011 2.183025 1.104635 5.710346 4.780198 5.989958 1.774355 0.000000 7.551529 4.421714 2.487087 4.694137 5.583577 3.479526 5.731554 5.199576 4.267440 2.132279 1.100710 5.898431 4.505448 5.907113 1.801067 1.801215 0.000000 C6H6Br2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,8,10,6,9,7,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:17BrBrO1NN2C3C3CC3C3CHHHHHH/rB:;;;;s4;s1s4s5;s4;s2s5s6;s3s6;s10;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.8275124 0.3220114 0.2324935 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= 2926 NPrTT= 14415 LenC2= 2859 LenP2D= 10338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -442.964452021183 -442.232031132707 0.732420888475 -442.888453079002 -0.656421946295 -443.111078071833 -0.222624992831 -443.144466578559 -0.033388506725 -443.159730393235 -0.015263814676 -443.161907245370 -0.002176852135 -443.162249009576 -0.000341764206 -443.162370702620 -0.000121693044 -443.162385442374 -0.000014739754 -443.162390362933 -0.000004920559 -443.162390811204 -0.000000448271 -443.162390897383 -0.000000086180 -443.162390908002 -0.000000010619 -443.162390908470 -0.000000000468 -443.162390908493 -0.000000000022 -443.162390908497 -0.000000000004 -443.162390908 17 4.235118370448e+02 -2.104776657270e+03 6.970597609673e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078025. IVT= 66400 IEndB= 66400 NGot= 939524096 MDV= 909422572 LenX= 909422572 LenY= 909406755 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523798 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31060331. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 53 vectors produced by pass 0 Test12= 6.14D-15 1.85D-09 XBig12= 3.66D+02 1.55D+01. AX will form 53 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.14D-15 1.85D-09 XBig12= 1.78D+02 2.21D+00. 51 vectors produced by pass 2 Test12= 6.14D-15 1.85D-09 XBig12= 9.96D-01 2.86D-01. 51 vectors produced by pass 3 Test12= 6.14D-15 1.85D-09 XBig12= 1.57D-03 6.07D-03. 42 vectors produced by pass 4 Test12= 6.14D-15 1.85D-09 XBig12= 3.63D-07 6.66D-05. 9 vectors produced by pass 5 Test12= 6.14D-15 1.85D-09 XBig12= 3.20D-11 7.22D-07. 2 vectors produced by pass 6 Test12= 6.14D-15 1.85D-09 XBig12= 3.77D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.666 1.306 128.174 0.003 -0.005 49.616 277.687 2.796 285.681 -0.008 -0.095 74.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.100S 2017-09-13T18:03:48.000+02:00 -18.76914 -14.10352 -14.03280 -10.03181 -10.01592 -10.00594 -9.98240 -9.94994 -9.90864 -0.98929 -0.96227 -0.86311 -0.80139 -0.77413 -0.72445 -0.68318 -0.66799 -0.59110 -0.55635 -0.52647 -0.47125 -0.45804 -0.43738 -0.42207 -0.40715 -0.39875 -0.39015 -0.38790 -0.37073 -0.35887 -0.33295 -0.31718 -0.29348 -0.28914 -0.27107 -0.26408 -0.26303 -0.22940 -0.22031 -0.10914 -0.07895 -0.05349 -0.03795 0.01013 0.02994 0.03728 0.03884 0.04223 0.05160 0.05179 0.07478 0.09633 0.11677 0.13020 0.13291 0.15296 0.16494 0.17677 0.17976 0.18423 0.20762 0.22020 0.22595 0.22669 0.25423 0.25674 0.27003 0.27898 0.29506 0.30393 0.33106 0.33144 0.33712 0.34762 0.38072 0.38770 0.39217 0.41747 0.42728 0.43135 0.44708 0.45307 0.46397 0.46627 0.47540 0.49125 0.50680 0.53254 0.55916 0.58341 0.61530 0.62696 0.64167 0.74312 0.74576 0.78376 0.86295 0.87019 0.88287 0.90770 0.93647 0.97785 1.00557 1.05057 1.06149 1.07241 1.09791 1.10620 1.21542 1.23369 1.38094 1.43045 1.64919 7.85531 8.76341 22.32142 22.39377 22.52206 22.56121 22.60724 22.63296 31.44505 31.50993 41.52873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O N N C C C C C C H H H H H H 0.098333 0.057714 -0.263138 -0.135772 0.067903 0.391711 -0.168798 -0.651213 -0.395402 0.177229 -0.774636 0.255860 0.315728 0.255760 0.254439 0.254351 0.259932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O N N C C C C C C 0.098333 0.057714 -0.263138 -0.135772 0.067903 0.391711 -0.168798 0.176135 -0.395402 0.177229 -0.005914 0.00000 -2.02899395e-01 5.81048401e-01 3.30482191e-03 1.67665802e+02 1.30561068e+00 1.28173946e+02 3.20994578e-03 -5.40750558e-03 4.96160319e+01 -6.5469 -4.6350 -0.0001 0.0003 0.0004 4.8724 38.2078 72.4158 112.3995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1429 72.4054 112.3975 135.1856 135.8784 156.3013 175.8430 240.1368 242.7475 277.3972 311.3081 324.3335 373.8088 465.8019 549.9034 558.0739 643.5328 656.0493 689.3946 712.4359 937.2855 951.2132 1023.7279 1073.7787 1097.2439 1130.4554 1222.0748 1246.7615 1308.3121 1326.9256 1365.5580 1379.5426 1434.6760 1442.0554 1450.9545 1451.8384 1474.0928 1499.4371 1563.1787 2994.7840 3003.6265 3082.4123 3098.2960 3125.8426 3135.8804 3.8076 3.5552 4.1779 1.3912 9.7951 8.6452 1.0209 5.7915 16.5312 3.8720 7.6868 4.1384 5.8428 7.0310 3.5250 5.5922 4.0504 10.4655 6.6045 6.7114 8.7652 2.2751 1.7393 1.9094 3.2205 1.2991 10.8563 4.6016 8.6362 4.9355 3.8153 1.2764 1.2359 4.0592 1.4432 1.0482 1.1898 1.0418 5.5839 1.0367 1.0336 1.0967 1.1026 1.1007 1.1021 0.0033 0.0110 0.0311 0.0150 0.1066 0.1244 0.0186 0.1968 0.5739 0.1755 0.4389 0.2565 0.4810 0.8988 0.6280 1.0262 0.9883 2.6539 1.8494 2.0070 4.5369 1.2129 1.0740 1.2971 2.2845 0.9781 9.5528 4.2143 8.7095 5.1201 4.1918 1.4312 1.4988 4.9734 1.7901 1.3018 1.5233 1.3800 8.0391 5.4781 5.4943 6.1392 6.2361 6.3364 6.3852 5.6113 3.9561 1.4713 2.5669 0.6350 0.3552 0.4186 0.0805 1.5780 11.7712 0.1646 1.3872 3.1469 19.9711 1.0862 0.2231 18.2026 0.2163 0.2155 3.7603 23.6130 24.8576 5.3638 29.9857 57.3536 0.4186 136.4509 44.6022 285.6117 60.1953 57.8414 39.5709 70.2116 208.1231 89.0309 22.2115 0.5580 20.5404 180.8544 0.6470 35.3844 6.5715 13.4873 11.0418 13.7671 35 35 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.28 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.36 -0.13 -0.06 -0.11 0.00 0.00 0.14 0.12 0.06 -0.11 -0.21 -0.07 -0.39 0.21 0.07 -0.39 0.00 0.00 -0.54 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.12 -0.26 0.00 -0.53 0.00 0.00 -0.15 0.26 0.00 -0.53 0.05 0.06 0.10 -0.05 -0.06 0.10 0.00 0.00 0.22 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.02 0.42 0.14 0.36 0.00 0.00 -0.35 -0.42 -0.14 0.36 0.02 -0.02 0.04 -0.02 0.02 0.04 0.00 0.00 0.02 -0.01 0.02 0.01 0.02 0.01 0.02 -0.02 -0.02 -0.04 0.00 -0.02 0.00 0.00 -0.02 -0.09 0.00 -0.02 -0.02 0.00 -0.02 -0.05 -0.01 -0.02 0.06 0.00 -0.02 -0.06 -0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.40 -0.34 -0.21 -0.01 -0.02 0.61 0.38 0.29 -0.21 0.02 -0.04 0.05 -0.02 0.04 0.05 -0.01 0.00 -0.02 -0.10 0.17 -0.01 0.17 0.07 -0.01 -0.15 -0.16 0.03 -0.01 -0.18 0.00 -0.01 -0.18 0.06 -0.02 -0.17 0.01 -0.01 -0.17 0.03 -0.04 -0.20 -0.04 0.00 -0.16 0.04 -0.07 -0.14 0.01 -0.05 -0.02 -0.01 0.24 0.01 0.15 -0.07 -0.18 -0.44 -0.32 -0.45 0.15 -0.01 0.04 -0.03 0.01 -0.02 -0.03 -0.13 0.03 0.01 -0.08 -0.08 0.00 0.01 0.18 0.00 0.32 -0.10 0.00 -0.03 0.01 0.00 -0.08 0.00 0.00 -0.03 -0.03 0.00 -0.07 0.01 0.00 0.09 0.09 0.00 -0.08 -0.02 0.00 0.13 -0.16 0.00 0.10 -0.36 0.00 0.09 0.16 0.00 0.19 0.01 0.01 0.10 0.17 -0.01 0.04 -0.38 -0.01 0.04 -0.40 -0.01 0.21 -0.41 0.01 0.00 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