Gaussian 09 GINC-KIMIK2103 CBGUSER 000153866 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 531.1961999999999 0 1 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8789.inp" -scrdir="/scratch/" chk=000153866.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 16 17 17 18 18 19 12 14 15 16 13 8 10 9 11 9 12 13 11 16 17 14 15 15 18 19 20 19 21 22 1.916 1.922 1.9217 1.8966 1.7398 1.3719 1.3718 1.3719 1.3719 1.3939 1.3945 1.3943 1.3941 1.3945 1.3944 1.3951 1.3952 1.3961 1.3952 1.3951 1.0864 1.396 1.0871 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 5 5 9 2 2 12 3 3 13 4 4 10 11 11 19 16 16 19 17 17 18 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 16 16 10 17 17 8 14 14 9 15 15 12 15 15 13 14 14 10 18 18 19 20 20 19 21 21 18 22 22 115.72 115.7223 122.1427 117.6555 120.2018 122.1407 117.6538 120.2055 122.1424 117.6642 120.1934 122.1321 117.6677 120.2002 118.0148 122.3241 119.661 118.2866 122.0519 119.6615 119.5734 120.2906 120.1359 118.9976 120.8672 120.1343 121.7406 118.5908 119.6685 119.6676 120.5981 119.7343 120.1298 120.9904 118.8798 120.1404 119.9304 119.9292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 16 16 6 6 11 11 7 7 10 10 1 1 8 8 5 5 9 9 2 2 12 12 4 4 10 10 11 11 20 20 16 16 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 9 12 11 16 8 13 10 17 7 13 7 13 1 14 1 14 5 15 5 15 7 17 7 17 4 18 4 18 19 20 19 20 2 15 2 15 3 14 3 14 3 13 3 13 19 21 19 21 18 22 18 22 17 22 17 22 0.0057 -179.9898 -0.0154 179.9909 -0.0128 179.9865 0.0031 -179.9918 0.0087 -179.9906 -179.9958 0.0049 0.0534 179.9955 -179.9423 -0.0001 -0.0711 179.9911 179.9281 -0.0096 0.0115 -179.9937 -179.995 -0.0002 -0.018 179.9987 179.9882 0.0049 179.9952 -0.0023 0.0002 -179.9973 -0.1818 179.9397 179.8787 0.0001 -0.2563 -179.9258 179.679 0.0095 0.4543 -179.8825 -179.668 -0.0048 -179.9934 0.0125 -0.0096 179.9963 -0.0049 179.9998 179.9927 -0.0026 0.0096 -179.9951 -179.9962 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 7260 NPrTT= 35327 LenC2= 6741 LenP2D= 22280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 2.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02145 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02153 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.14653 0.16002 0.16011 0.17043 0.17382 0.17594 0.18088 0.18934 0.22240 0.23635 0.24940 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25097 0.25423 0.26643 0.30237 0.35151 0.35254 0.35278 0.39282 0.42058 0.42586 0.42648 0.43777 0.45218 0.46383 0.46491 0.46496 0.46518 0.47022 0.47329 0.47516 0.49635 0.50802 0.53147 RFO step: Lambda=-3.25290336D-06. 1 2 0.00060277 0.00000056 0.00000029 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.65649 3.66427 3.66243 3.67604 3.39791 2.66525 2.67955 2.66379 2.68766 2.67282 2.66327 2.65808 2.67470 2.65924 2.64790 2.68702 2.68074 2.68438 2.67017 2.67138 2.06568 2.66807 2.06547 2.06708 2.03530 2.03503 2.12304 2.05951 2.10063 2.12980 2.05998 2.09340 2.12682 2.07530 2.08106 2.11639 2.05011 2.11668 2.04724 2.14384 2.09211 2.05168 2.13032 2.10118 2.08887 2.10306 2.09125 2.07791 2.11748 2.08779 2.08516 2.09817 2.09986 2.07576 2.07686 2.13056 2.08693 2.08770 2.10856 2.10608 2.09037 2.08673 0.00003 -3.14139 -0.00017 3.14145 -0.00032 3.14130 0.00018 -3.14141 0.00022 -3.14140 -3.14155 0.00001 -0.00002 3.14140 -3.14145 -0.00002 -0.00012 3.14155 3.14150 -0.00001 0.00006 -3.14154 -3.14156 0.00003 -0.00005 3.14154 3.14157 -0.00002 3.14158 -0.00001 -0.00001 3.14159 -0.00007 3.14144 -3.14149 0.00003 -0.00005 -3.14149 3.14146 0.00002 0.00005 3.14149 -3.14146 -0.00003 3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14159 3.14157 -0.00001 0.00002 -3.14158 -3.14157 0.00001 0.00009 0.00003 -0.00004 0.00000 0.00000 0.00026 -0.00031 -0.00024 0.00045 -0.00020 0.00024 0.00021 -0.00045 0.00036 0.00019 -0.00023 -0.00020 0.00027 -0.00012 -0.00020 0.00000 0.00022 -0.00002 -0.00007 -0.00012 -0.00024 0.00003 -0.00010 0.00006 0.00011 0.00010 -0.00021 0.00011 -0.00009 -0.00003 0.00011 -0.00019 0.00008 0.00018 -0.00021 0.00003 -0.00015 -0.00012 0.00027 -0.00013 0.00011 0.00003 0.00009 0.00009 -0.00018 0.00025 -0.00018 -0.00007 0.00006 0.00001 -0.00007 0.00008 -0.00001 -0.00007 -0.00013 0.00002 0.00010 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00002 -0.00015 0.00002 0.00080 0.00047 0.00044 0.00030 0.00082 -0.00017 -0.00011 -0.00028 -0.00028 -0.00009 -0.00006 0.00010 -0.00017 -0.00014 -0.00002 -0.00004 -0.00009 -0.00025 -0.00005 0.00001 -0.00059 -0.00065 0.00030 -0.00033 0.00003 0.00035 -0.00004 -0.00031 0.00032 0.00003 -0.00036 0.00027 -0.00051 0.00024 0.00001 -0.00012 0.00011 -0.00021 -0.00033 0.00054 0.00015 -0.00008 -0.00007 0.00025 0.00005 -0.00030 -0.00030 0.00000 0.00030 -0.00003 -0.00024 0.00027 -0.00010 -0.00020 0.00030 -0.00005 0.00008 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00009 0.00006 0.00006 0.00008 0.00004 0.00006 -0.00010 -0.00013 -0.00007 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00000 -0.00030 0.00009 -0.00008 0.00042 -0.00074 -0.00052 0.00074 -0.00027 0.00055 0.00057 -0.00086 0.00077 0.00039 -0.00060 -0.00038 0.00070 -0.00024 -0.00040 0.00007 0.00069 -0.00002 -0.00018 -0.00044 -0.00079 0.00007 -0.00034 0.00027 0.00043 0.00033 -0.00076 0.00036 -0.00036 0.00000 0.00037 -0.00062 0.00025 0.00081 -0.00086 0.00005 -0.00052 -0.00038 0.00090 -0.00070 0.00052 0.00018 0.00026 0.00038 -0.00064 0.00105 -0.00066 -0.00039 0.00015 0.00024 -0.00039 0.00048 -0.00003 -0.00045 -0.00050 -0.00004 0.00054 0.00009 -0.00014 -0.00001 0.00000 0.00008 0.00014 0.00001 -0.00002 -0.00013 -0.00020 0.00011 0.00004 -0.00003 0.00026 -0.00025 0.00003 0.00010 -0.00009 0.00016 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 0.00003 0.00019 -0.00027 -0.00012 0.00007 -0.00025 0.00026 -0.00006 -0.00004 0.00029 -0.00020 0.00013 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00047 0.00002 -0.00045 0.00011 0.00073 0.00089 -0.00030 -0.00022 0.00155 -0.00045 0.00044 0.00029 -0.00114 0.00068 0.00034 -0.00050 -0.00055 0.00056 -0.00027 -0.00044 -0.00002 0.00044 -0.00007 -0.00017 -0.00103 -0.00144 0.00038 -0.00067 0.00029 0.00078 0.00030 -0.00108 0.00068 -0.00033 -0.00035 0.00063 -0.00113 0.00050 0.00082 -0.00099 0.00016 -0.00073 -0.00071 0.00144 -0.00055 0.00044 0.00011 0.00051 0.00043 -0.00093 0.00075 -0.00066 -0.00009 0.00012 0.00000 -0.00012 0.00038 -0.00023 -0.00015 -0.00055 0.00004 0.00051 0.00009 -0.00011 0.00000 0.00000 0.00008 0.00015 0.00001 -0.00002 -0.00013 -0.00021 0.00007 0.00000 -0.00003 0.00023 -0.00023 0.00004 0.00008 -0.00009 0.00014 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 0.00001 0.00000 0.00011 0.00023 -0.00018 -0.00005 0.00013 -0.00017 0.00029 0.00000 -0.00014 0.00016 -0.00027 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 3.65696 3.66429 3.66198 3.67615 3.39864 2.66614 2.67925 2.66357 2.68921 2.67237 2.66371 2.65837 2.67356 2.65992 2.64823 2.68652 2.68019 2.68493 2.66990 2.67094 2.06566 2.66850 2.06540 2.06691 2.03426 2.03359 2.12342 2.05884 2.10093 2.13058 2.06028 2.09233 2.12750 2.07497 2.08071 2.11702 2.04898 2.11718 2.04806 2.14285 2.09228 2.05096 2.12961 2.10262 2.08832 2.10351 2.09136 2.07842 2.11790 2.08686 2.08591 2.09750 2.09977 2.07588 2.07686 2.13045 2.08730 2.08747 2.10841 2.10553 2.09042 2.08724 0.00012 -3.14151 -0.00016 3.14146 -0.00024 3.14146 0.00019 -3.14143 0.00009 3.14158 -3.14148 0.00001 -0.00006 -3.14155 3.14151 0.00002 -0.00004 3.14146 -3.14154 -0.00003 0.00001 -3.14156 3.14157 0.00001 -0.00003 3.14156 3.14159 -0.00001 -3.14157 0.00002 0.00000 3.14159 0.00004 -3.14151 3.14152 -0.00003 0.00007 3.14152 -3.14143 0.00002 -0.00009 -3.14154 3.14145 0.00001 3.14159 0.00000 0.00001 -3.14159 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000126 0.002999 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.011833e-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 R22 R23 R24 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 16 17 17 18 18 19 12 14 15 16 13 8 10 9 11 9 12 13 11 16 17 14 15 15 18 19 20 19 21 22 1.9349 1.939 1.9381 1.9453 1.7981 1.4104 1.418 1.4096 1.4222 1.4144 1.4093 1.4066 1.4154 1.4072 1.4012 1.4219 1.4186 1.4205 1.413 1.4136 1.0931 1.4119 1.093 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 5 5 9 2 2 12 3 3 13 4 4 10 11 11 19 16 16 19 17 17 18 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 16 16 10 17 17 8 14 14 9 15 15 12 15 15 13 14 14 10 18 18 19 20 20 19 21 21 18 22 22 116.6139 116.5985 121.6414 118.0012 120.3574 122.0283 118.0284 119.9432 121.8578 118.9061 119.236 121.26 117.4629 121.2771 117.2981 122.8327 119.8692 117.5528 122.0584 120.3888 119.6837 120.4967 119.8196 119.0557 121.3225 119.6218 119.4708 120.2162 120.313 118.9324 118.9953 122.0723 119.5721 119.6165 120.8114 120.6694 119.7695 119.561 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 16 16 6 6 11 11 7 7 10 10 1 1 8 8 5 5 9 9 2 2 12 12 4 4 10 10 11 11 20 20 16 16 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 9 12 11 16 8 13 10 17 7 13 7 13 1 14 1 14 5 15 5 15 7 17 7 17 4 18 4 18 19 20 19 20 2 15 2 15 3 14 3 14 3 13 3 13 19 21 19 21 18 22 18 22 17 22 17 0.0017 -179.9885 -0.0095 179.992 -0.0183 179.9835 0.0104 -179.9893 0.0127 180.0108 -179.9974 0.0008 -0.0014 -180.0109 180.0083 -0.0012 -0.0068 179.9975 -180.005 -0.0007 0.0034 -179.9969 180.0019 0.0016 -0.0028 179.9972 179.9987 -0.0013 -180.0008 -0.0004 -0.0005 179.9999 -0.004 -180.0085 180.0061 0.0015 -0.003 180.0056 -180.0075 0.0011 0.0028 -180.0061 180.0073 -0.0015 179.9999 0.0001 -0.0001 -180.0 -0.001 179.9998 179.9986 -0.0006 0.0013 -179.9995 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.1961999999999 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.368603 0.000000 5.792252 3.351418 0.000000 4.711633 7.821920 9.119420 0.000000 6.450404 5.624777 3.256647 7.981496 0.000000 2.969674 5.238463 6.079019 3.055154 5.114684 0.000000 5.265747 6.079322 5.229110 5.304349 2.873044 2.853684 0.000000 2.850568 4.185374 4.707628 4.422626 4.002071 1.371895 2.420731 0.000000 4.166809 4.708064 4.179355 5.361349 2.696324 2.420749 1.371902 1.393944 0.000000 4.333911 6.467772 6.813958 2.885162 5.171414 1.371840 2.420831 2.323259 2.709427 0.000000 5.293516 6.817818 6.460346 4.184426 4.242248 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21576 0.79683 1.38981 0.89859 1.35821 0.48935 0.14707 0.53168 0.01036 0.01009 0.01723 1.21591 0.79473 1.07328 1.21687 1.35818 0.27242 0.37809 0.53683 0.00698 0.00378 0.01590 1.21576 0.79289 0.98001 1.30939 1.35836 0.20260 0.44009 0.53642 0.01117 0.01605 0.02002 1.21372 0.79865 1.37758 0.92844 1.35910 0.50455 0.15949 0.53624 0.02435 0.00892 0.01926 0.74384 1.22400 0.97499 1.00896 1.09802 0.91775 1.80439 1.78122 1.80228 0.22641 0.22861 0.22734 0.95350 0.65476 0.91760 0.90594 0.49983 0.94491 1.13223 0.85934 0.94688 0.89438 0.98220 1.18766 1.30658 0.12611 0.34186 0.45160 1.13222 0.85937 0.94530 0.89256 0.98598 1.18446 1.30887 0.11862 0.33549 0.45252 1.17420 0.81394 0.76854 0.19848 0.81737 0.91503 0.88611 -0.07361 -0.18445 0.18671 1.17420 0.81394 0.76795 0.18421 0.85131 0.87885 0.88940 -0.19052 -0.01589 0.19596 1.17422 0.81392 0.77080 0.20752 0.84886 0.87872 0.89037 -0.15286 -0.03721 0.19085 1.17426 0.81395 0.77345 0.22866 0.81653 0.91842 0.87335 -0.07678 0.01888 0.20807 1.17433 0.81390 0.72348 0.81189 0.92805 0.80090 0.86494 0.15625 -0.06257 0.26761 1.17424 0.81387 0.72761 0.76890 0.93894 0.80737 0.88098 0.06278 -0.04363 0.24320 1.17436 0.81394 0.72999 0.72050 0.84424 0.87867 0.85925 -0.03618 -0.04452 0.24551 1.17436 0.81393 0.72891 0.71018 0.81634 0.90255 0.86219 -0.05425 0.00172 0.25256 1.17436 0.81392 0.73174 0.79116 0.94231 0.80301 0.84687 0.12841 -0.07786 0.28136 1.17429 0.81408 0.74949 0.55712 0.91264 0.95299 0.78561 0.01868 0.17923 0.23294 1.17434 0.81405 0.75523 0.51309 0.93935 0.91899 0.77802 0.11826 -0.02241 0.21602 1.17436 0.81413 0.75557 0.51726 0.93801 0.92592 0.76529 0.07682 0.01520 0.23764 0.51311 0.21361 0.51455 0.22794 0.51716 0.23354 2.4926 1.3877 0.0021 2.8528 -139.3094 -149.3119 -153.9328 6.9287 -0.0125 0.0054 8.2086 -1.7939 -6.4148 6.9287 -0.0125 0.0054 278.3838 106.2405 -0.2065 84.0766 60.1326 0.0496 70.8020 39.9151 -0.0281 -0.0819 -7638.1537 -3416.3289 -189.6617 295.3476 -0.2949 234.1735 -0.2983 0.3327 -0.1859 -1875.9249 -1480.8714 -662.0525 0.4210 0.0754 59.4531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.1961999999999 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.431749 0.000000 5.884213 3.412107 0.000000 4.750159 7.928505 9.245734 0.000000 6.557535 5.737116 3.318601 8.102789 0.000000 2.996658 5.327008 6.178150 3.083007 5.210243 0.000000 5.331791 6.180462 5.309236 5.377396 2.921750 2.901867 0.000000 2.869060 4.237961 4.767972 4.487837 4.076775 1.410391 2.470275 0.000000 4.208634 4.771352 4.229299 5.438533 2.747999 2.466316 1.409616 1.414395 0.000000 4.405889 6.602708 6.947458 2.908236 5.279117 1.417957 2.472921 2.406573 2.788319 0.000000 5.379414 6.961314 6.593361 4.232417 4.339674 2.476396 1.422246 2.797457 2.409369 1.415391 0.000000 1.934931 2.917617 4.263408 5.218114 4.625852 2.417000 3.751660 1.409344 2.449822 3.693221 4.206796 0.000000 4.762109 4.251902 2.904994 6.789708 1.798097 3.743426 2.414324 2.442352 1.406594 4.194891 3.694158 2.828757 0.000000 2.957910 1.939049 2.938768 6.628522 4.131229 3.724046 4.241422 2.450329 2.832337 4.856901 5.065065 1.421911 2.454034 0.000000 4.273814 2.928047 1.938073 7.308906 2.820167 4.240188 3.722374 2.830192 2.451465 5.058005 4.860829 2.459370 1.418587 1.420512 0.000000 5.135130 7.759598 8.340204 1.945276 6.629358 2.433076 3.747192 3.696904 4.195389 1.407209 2.434983 4.849350 5.601983 6.121074 6.436131 0.000000 6.726385 8.341522 7.721101 4.775572 5.069866 3.758822 2.413354 4.198609 3.681906 2.454798 1.401207 5.607928 4.827295 6.429796 6.103913 2.830321 0.000000 6.537626 9.030964 9.273899 2.923568 7.143871 3.732222 4.233534 4.852751 5.046233 2.446210 2.811710 6.114006 6.419968 7.303068 7.434123 1.412992 2.455180 0.000000 7.215297 9.278896 8.995066 4.242926 6.468280 4.237834 3.709302 5.044258 4.833867 2.820064 2.424515 6.421965 6.090110 7.426653 7.285306 2.441120 1.413636 1.411880 0.000000 7.517675 8.774533 7.718396 5.868233 4.758820 4.629312 2.605002 4.818129 4.006559 3.434785 2.154807 6.204060 4.915710 6.836602 6.288973 3.923098 1.093110 3.456817 2.198702 0.000000 7.231605 9.930451 10.333042 3.021825 8.235672 4.603445 5.326527 5.821797 6.112010 3.432342 3.904689 7.017607 7.495531 8.264914 8.473317 2.172015 3.448712 1.092997 2.183787 4.369110 0.000000 8.306637 10.338807 9.895030 5.094607 7.182844 5.331629 4.585976 6.112418 5.806977 3.913908 3.416931 7.499465 6.997870 8.467949 8.249829 3.430837 2.174949 2.171122 1.093853 2.537284 2.511413 0.000000 0.2347826 0.0938559 0.0670516 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7260 NPrTT= 35327 LenC2= 6708 LenP2D= 22094. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 2.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1121.94953282931 -1121.96080236542 -0.011269536111 -1122.08704298278 -0.126240617362 -1122.10009592479 -0.013052942012 -1122.15988126826 -0.059785343470 -1122.16107270918 -0.001191440921 -1122.16130277355 -0.000230064366 -1122.16133746808 -0.000034694531 -1122.16134205098 -0.000004582903 -1122.16134232478 -0.000000273793 -1122.16134235221 -0.000000027433 -1122.16134235801 -0.000000005799 -1122.16134235847 -0.000000000459 -1122.16134235856 -0.000000000098 -1122.16134235855 0.000000000017 -1122.16134235856 -0.000000000015 -1122.16134236 16 1.083604097854e+03 -5.304160075358e+03 1.754071209715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953574. IVT= 151298 IEndB= 151298 NGot= 2818572288 MDV= 2582183275 LenX= 2582183275 LenY= 2582139570 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.80651657e-01 5.45976811e-01 8.36749981e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.003383897 -0.007608914 -0.000023945 -0.006925304 -0.005171308 0.000042539 -0.007351917 0.004178285 -0.000109614 -0.001081761 -0.018668371 0.000005511 -0.000552482 0.026902792 -0.000004339 -0.002890741 -0.024144518 0.000011852 -0.008110596 0.024922195 -0.000014496 -0.014561229 -0.004411696 0.000000635 -0.014507289 -0.000323777 -0.000074235 0.017410596 -0.002406770 -0.000002335 0.029362287 0.005803194 0.000008835 0.003686644 -0.009484071 0.000040435 0.003574183 -0.008888140 -0.000008426 -0.013273088 -0.009233838 -0.000202919 -0.014548202 0.006159760 0.000323134 0.006184968 0.006140225 0.000019624 -0.001490805 0.009923231 -0.000007724 0.014316534 0.000256343 -0.000009694 0.005372462 0.003478079 0.000005319 -0.004764292 0.004289110 -0.000005235 0.002709390 -0.004501673 0.000003908 0.004056749 0.002789862 0.000001172 0.029362287 0.009075780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.17434558013 -1122.17439171677 -0.000046136643 -1122.17438569167 0.000006025101 -1122.17440341789 -0.000017726219 -1122.17440402578 -0.000000607891 -1122.17440407105 -0.000000045273 -1122.17440408545 -0.000000014398 -1122.17440408609 -0.000000000643 -1122.17440408619 -0.000000000094 -1122.17440408620 -0.000000000012 -1122.17440409 10 1.082487433910e+03 -5.255697415156e+03 1.730639397344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953574. IVT= 151298 IEndB= 151298 NGot= 2818572288 MDV= 2582183275 LenX= 2582183275 LenY= 2582139570 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732890 -18.854948 -18.853662 -10.023133 -10.022687 -10.013143 -10.009966 -10.007768 -10.004496 -10.004215 -10.001632 -9.988635 -9.942291 -9.941758 -9.941428 -9.211610 -7.038215 -7.023507 -7.022514 -1.056035 -1.022943 -0.867133 -0.830555 -0.820079 -0.792264 -0.775073 -0.771068 -0.763806 -0.725395 -0.713735 -0.688647 -0.685560 -0.632828 -0.600587 -0.580111 -0.560989 -0.556831 -0.506087 -0.489350 -0.469749 -0.455771 -0.452772 -0.440074 -0.421809 -0.411767 -0.399003 -0.389952 -0.389681 -0.388312 -0.381685 -0.364742 -0.363283 -0.354340 -0.336326 -0.324545 -0.307025 -0.300536 -0.295080 -0.291020 -0.286801 -0.279260 -0.271709 -0.265984 -0.252968 -0.248141 -0.242513 -0.229377 -0.208183 -0.112740 -0.089962 -0.081133 -0.070268 -0.067713 -0.059730 -0.050117 -0.040791 -0.030346 0.007553 0.026598 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21654 0.79457 1.38650 0.89564 1.35931 0.49115 0.15086 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0.26918 1.17434 0.81391 0.72559 0.79350 0.92356 0.78022 0.87230 0.02641 -0.03348 0.24495 1.17443 0.81399 0.73013 0.73455 0.83075 0.86412 0.85278 -0.02219 -0.02908 0.25019 1.17442 0.81398 0.72947 0.72266 0.80733 0.88725 0.85433 -0.04284 0.00920 0.25658 1.17444 0.81394 0.73352 0.78825 0.92945 0.78335 0.83860 0.11266 -0.03894 0.27776 1.17433 0.81411 0.74960 0.56890 0.90331 0.94880 0.78253 0.02453 0.16928 0.23432 1.17438 0.81409 0.75528 0.52974 0.93239 0.90916 0.77546 0.12544 -0.02664 0.22155 1.17440 0.81416 0.75541 0.53122 0.93017 0.91703 0.76148 0.07573 0.01837 0.24065 0.50889 0.21934 0.51088 0.23327 0.51322 0.24074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Br Br Cl O O C C C C C C C C C C C C H H H 0.135731 0.125695 0.117151 0.064486 0.055313 -0.256582 -0.249550 0.494402 0.445549 0.419373 0.268388 -0.448064 -0.321306 -0.199659 -0.212383 -0.413030 -0.369696 -0.210868 -0.218610 0.271766 0.255851 0.246042 0.00000 1.01602581e+00 5.22917965e-01 1.46224559e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5825 1.3291 0.0004 2.9044 -137.3935 -149.4682 -154.8505 7.7504 -0.0002 -0.0004 9.8439 -2.2308 -7.6131 7.7504 -0.0002 -0.0004 287.5588 107.1195 -0.0302 86.9346 62.8296 0.0082 72.9682 40.5897 -0.0020 -0.0013 -7847.5376 -3522.8149 -191.3444 308.1521 -0.0204 242.8768 0.0805 -0.0096 0.1129 -1937.7140 -1534.4874 -684.6167 0.0301 -0.0140 60.6609 0 -1122.1744041 9.688E-9 2.773E-4 7.3187194,-1.6585767,-5.6601426,5.7622238,-0.0001332,-0.000327 C01 [X(C12H3Br4Cl1O2)] 1.0160258 0.522918 0.0001462 @ -0.000093563 -0.000103165 -0.000003207 0.000015004 -0.000064242 -0.000002367 0.000038726 -0.000012805 -0.000003308 0.000112785 0.000014291 -0.000000169 0.000010005 0.000005369 -0.000002349 0.000510820 -0.000097172 -0.000004474 -0.000564174 0.000304390 0.000001346 -0.000219066 0.000614361 0.000007897 0.000703710 0.000055394 -0.000004346 -0.000682863 0.000619808 -0.000000636 0.000306844 -0.001010086 -0.000000398 -0.000233667 -0.000004235 0.000007167 -0.000329232 -0.000490049 -0.000000207 0.000284035 -0.000312326 -0.000001958 -0.000122171 0.000604639 0.000007159 0.000250172 -0.000212838 -0.000000197 0.000197002 0.000000283 0.000000258 -0.000202356 -0.000355893 -0.000000411 0.000053592 0.000421962 0.000000405 0.000045125 0.000002587 -0.000000051 -0.000006767 0.000032435 -0.000000151 -0.000073962 -0.000012709 -0.000000003 531.1961999999999 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000153866 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Br4ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 531.1961999999999 0 1 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4008.inp" -scrdir="/scratch/" chk=000153866-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000972 0.000285 0.004543 0.001485 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.686604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.3962054266 208 460 208 68 68 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.1961999999999 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.431748 0.000000 5.884212 3.412107 0.000000 4.750159 7.928505 9.245734 0.000000 6.557534 5.737116 3.318601 8.102789 0.000000 2.996658 5.327008 6.178149 3.083007 5.210243 0.000000 5.331790 6.180462 5.309235 5.377396 2.921750 2.901867 0.000000 2.869060 4.237961 4.767971 4.487837 4.076775 1.410391 2.470275 0.000000 4.208633 4.771352 4.229299 5.438532 2.748000 2.466316 1.409616 1.414395 0.000000 4.405890 6.602708 6.947458 2.908236 5.279118 1.417957 2.472922 2.406573 2.788319 0.000000 5.379414 6.961315 6.593361 4.232417 4.339674 2.476397 1.422246 2.797458 2.409369 1.415392 0.000000 1.934931 2.917618 4.263407 5.218113 4.625852 2.417000 3.751659 1.409343 2.449821 3.693221 4.206796 0.000000 4.762108 4.251902 2.904993 6.789708 1.798097 3.743427 2.414324 2.442352 1.406595 4.194892 3.694159 2.828756 0.000000 2.957910 1.939049 2.938768 6.628521 4.131229 3.724046 4.241421 2.450328 2.832337 4.856901 5.065065 1.421911 2.454034 0.000000 4.273814 2.928048 1.938073 7.308905 2.820167 4.240188 3.722373 2.830192 2.451465 5.058005 4.860829 2.459370 1.418587 1.420512 0.000000 5.135129 7.759598 8.340203 1.945276 6.629359 2.433075 3.747192 3.696904 4.195388 1.407208 2.434984 4.849350 5.601983 6.121074 6.436130 0.000000 6.726385 8.341522 7.721101 4.775572 5.069866 3.758822 2.413354 4.198610 3.681906 2.454799 1.401207 5.607928 4.827295 6.429795 6.103912 2.830322 0.000000 6.537626 9.030964 9.273898 2.923568 7.143871 3.732222 4.233534 4.852751 5.046233 2.446210 2.811710 6.114006 6.419968 7.303068 7.434123 1.412993 2.455180 0.000000 7.215297 9.278895 8.995066 4.242925 6.468280 4.237833 3.709303 5.044258 4.833866 2.820064 2.424515 6.421964 6.090110 7.426652 7.285305 2.441121 1.413636 1.411879 0.000000 7.517675 8.774533 7.718396 5.868233 4.758820 4.629312 2.605002 4.818129 4.006559 3.434785 2.154806 6.204060 4.915710 6.836602 6.288973 3.923098 1.093110 3.456817 2.198702 0.000000 7.231605 9.930451 10.333042 3.021825 8.235672 4.603445 5.326527 5.821798 6.112010 3.432341 3.904689 7.017607 7.495532 8.264914 8.473317 2.172015 3.448713 1.092998 2.183786 4.369111 0.000000 8.306637 10.338807 9.895030 5.094607 7.182844 5.331629 4.585976 6.112418 5.806976 3.913907 3.416930 7.499464 6.997870 8.467948 8.249828 3.430838 2.174949 2.171122 1.093853 2.537283 2.511413 0.000000 C12H3Br4ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.1961999999999 AuxInfo=1/0/N:19,18,17,16,11,14,15,12,13,10,8,9,4,2,3,1,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s5s9;s2s12;s3s13s14;s4s10;s11;s16;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2347826 0.0938559 0.0670516 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= 7260 NPrTT= 35327 LenC2= 6708 LenP2D= 22094. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 2.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 206 206 206 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1121.98476344954 -1121.98887207108 -0.004108621541 -1122.10350797265 -0.114635901577 -1122.11719620798 -0.013688235326 -1122.17253089947 -0.055334691490 -1122.17407342448 -0.001542525009 -1122.17432606926 -0.000252644782 -1122.17436298981 -0.000036920545 -1122.17436874995 -0.000005760146 -1122.17436907350 -0.000000323550 -1122.17436910875 -0.000000035245 -1122.17436911595 -0.000000007200 -1122.17436911662 -0.000000000675 -1122.17436911666 -0.000000000043 -1122.17436911670 -0.000000000040 -1122.17436911670 0.000000000006 -1122.17436912 16 1.082487222558e+03 -5.255696859193e+03 1.730639062092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953902. IVT= 151626 IEndB= 151626 NGot= 2818572288 MDV= 2582182947 LenX= 2582182947 LenY= 2582139242 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809335. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.38D-14 1.45D-09 XBig12= 6.92D+02 1.42D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.38D-14 1.45D-09 XBig12= 1.65D+02 3.07D+00. 66 vectors produced by pass 2 Test12= 1.38D-14 1.45D-09 XBig12= 2.47D+00 2.71D-01. 66 vectors produced by pass 3 Test12= 1.38D-14 1.45D-09 XBig12= 5.51D-03 8.70D-03. 66 vectors produced by pass 4 Test12= 1.38D-14 1.45D-09 XBig12= 2.74D-06 1.49D-04. 29 vectors produced by pass 5 Test12= 1.38D-14 1.45D-09 XBig12= 5.17D-10 2.22D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.45D-09 XBig12= 9.92D-14 3.69D-08. 2 vectors produced by pass 7 Test12= 1.38D-14 1.45D-09 XBig12= 4.75D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.110 -5.312 271.603 0.000 0.013 73.933 551.195 7.500 556.551 0.000 0.032 105.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1330.500S Fri Sep 1 07:53:07 2017 -100.73290 -18.85493 -18.85366 -10.02314 -10.02269 -10.01315 -10.00998 -10.00777 -10.00450 -10.00422 -10.00164 -9.98864 -9.94230 -9.94177 -9.94144 -9.21162 -7.03822 -7.02351 -7.02252 -1.05603 -1.02294 -0.86714 -0.83056 -0.82008 -0.79227 -0.77508 -0.77107 -0.76381 -0.72540 -0.71374 -0.68865 -0.68556 -0.63283 -0.60059 -0.58011 -0.56099 -0.55683 -0.50609 -0.48935 -0.46975 -0.45578 -0.45277 -0.44008 -0.42182 -0.41177 -0.39901 -0.38995 -0.38968 -0.38831 -0.38168 -0.36474 -0.36329 -0.35435 -0.33633 -0.32454 -0.30702 -0.30053 -0.29508 -0.29102 -0.28680 -0.27926 -0.27171 -0.26598 -0.25297 -0.24814 -0.24251 -0.22938 -0.20819 -0.11275 -0.08996 -0.08114 -0.07028 -0.06773 -0.05974 -0.05012 -0.04080 -0.03036 0.00752 0.02658 0.03238 0.03498 0.04023 0.04448 0.04791 0.05080 0.05579 0.06106 0.06218 0.07871 0.08143 0.08192 0.08472 0.09640 0.09990 0.12219 0.12797 0.14003 0.14542 0.18984 0.19677 0.20171 0.20856 0.22362 0.23460 0.23932 0.25277 0.25972 0.26650 0.29249 0.29863 0.29869 0.32175 0.32613 0.33051 0.33310 0.33716 0.34456 0.35006 0.35202 0.35209 0.35780 0.35859 0.36646 0.36749 0.37330 0.37657 0.38068 0.38266 0.39130 0.39408 0.40542 0.41380 0.42055 0.42355 0.42953 0.44456 0.44494 0.44978 0.46251 0.47123 0.47449 0.47934 0.48012 0.48670 0.50878 0.51864 0.53987 0.56614 0.57076 0.57984 0.59606 0.61641 0.62568 0.64891 0.65890 0.67672 0.68912 0.71350 0.71659 0.72571 0.78124 0.81580 0.85657 0.87270 0.87603 0.88111 0.88530 0.92543 0.94203 0.97418 0.98138 0.99377 1.01312 1.04562 1.06157 1.07677 1.12056 1.12612 1.16208 1.21454 1.24760 1.31722 1.44651 1.72597 1.77212 5.85591 5.88201 5.91161 6.85802 8.08411 8.44388 8.87238 9.22828 22.20260 22.25494 22.49287 22.49954 22.51867 22.54526 22.60489 22.61990 22.63321 22.63827 22.74928 22.77446 41.51372 41.51775 217.75845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Br Br Cl O O C C C C C C C C C C C C H H H 0.135589 0.125753 0.117137 0.064467 0.055451 -0.256523 -0.249541 0.493932 0.445803 0.419429 0.268264 -0.447765 -0.321555 -0.199768 -0.212196 -0.412828 -0.369699 -0.211035 -0.218630 0.271770 0.255893 0.246054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Br Br Cl O O C C C C C C C C C C C C 0.135589 0.125753 0.117137 0.064467 0.055451 -0.256523 -0.249541 0.493932 0.445803 0.419429 0.268264 -0.447765 -0.321555 -0.199768 -0.212196 -0.412828 -0.097928 0.044857 0.027424 0.00000 -8.97981555e-01 7.06501278e-01 -1.46418937e-04 3.27109640e+02 -5.31192341e+00 2.71603238e+02 1.80349723e-04 1.27222251e-02 7.39331657e+01 -4.1029 -2.5385 -0.0015 -0.0013 -0.0012 3.4692 23.2913 32.4463 47.4611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2878 32.4328 47.4610 62.6527 67.4021 125.1811 134.0239 141.6153 145.1625 159.9278 179.6581 214.1878 217.0708 236.5063 265.7603 275.3093 298.0937 318.8402 343.8761 348.4103 489.1868 503.9321 517.3558 520.3600 545.3399 580.3820 582.7386 592.1510 599.0583 688.3798 702.4580 723.8664 728.6421 772.5074 797.5161 855.4492 888.8318 904.4280 912.2965 964.0830 1056.4585 1105.3436 1113.5652 1162.8042 1195.7110 1214.7107 1252.1790 1325.6891 1332.0195 1369.8954 1397.6432 1436.4788 1443.0935 1535.2010 1546.5978 1592.1578 1611.5696 3157.7261 3175.8142 3187.1645 24.9863 10.2951 24.6105 24.2343 44.4612 32.8507 40.5839 62.0493 8.8217 13.0072 33.7481 52.2447 6.0321 13.4159 25.9523 6.3851 10.5816 12.0974 12.3909 9.6458 11.4676 12.2109 4.2677 5.1447 8.2520 12.0640 11.7276 12.0732 11.6272 4.5412 10.3871 10.3972 9.4416 1.3491 8.6581 9.8071 1.3623 11.2524 12.1429 1.3121 2.1434 5.2841 10.6316 1.3600 3.8832 2.0313 3.3388 10.5008 11.0719 9.8720 10.8718 2.5399 3.8823 11.1714 10.0406 8.1699 9.1018 1.0874 1.0928 1.0995 0.0080 0.0064 0.0327 0.0560 0.1190 0.3033 0.4295 0.7332 0.1095 0.1960 0.6418 1.4122 0.1675 0.4421 1.0800 0.2851 0.5540 0.7246 0.8633 0.6899 1.6169 1.8270 0.6730 0.8208 1.4459 2.3943 2.3464 2.4942 2.4585 1.2679 3.0199 3.2098 2.9534 0.4744 3.2445 4.2284 0.6341 5.4231 5.9545 0.7185 1.4095 3.8038 7.7675 1.0834 3.2711 1.7659 3.0844 10.8732 11.5742 10.9151 12.5125 3.0879 4.7636 15.5128 14.1503 12.2022 13.9275 6.3881 6.4936 6.5803 0.1895 0.8553 0.4248 0.1524 0.1823 0.1216 0.3557 0.1412 0.3640 0.0051 0.0461 0.0475 0.3128 1.3541 0.1548 1.4230 2.2816 0.1571 3.1128 0.0441 1.5878 4.9368 0.4241 0.4605 5.7677 5.8060 0.4805 2.4211 14.0686 14.2509 8.9523 3.0643 30.8857 68.5740 51.8666 54.6310 1.4199 65.2372 93.2726 1.0214 19.8821 8.4574 11.7683 4.0160 36.0931 0.0670 120.6675 171.7164 120.0654 212.9609 451.9726 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