Gaussian 09 GINC-KIMIK2069 CBGUSER 000183357 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.55299999999988 0 1 AuxInfo=1/0/N:14,16,11,12,8,13,10,9,15,1,7,2,3,4,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:22ClOOO1O1O1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;s2s8;s9;s8;s10;s1s11s12;s8;s3s4s10;s7s14;s11;s12;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16471.inp" -scrdir="/scratch/" chk=000183357.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 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 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 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 14 14 16 13 9 21 15 22 15 7 7 16 9 11 14 10 12 15 13 17 13 18 16 19 20 1.7155 1.342 1.0419 1.3626 1.0037 1.225 1.2193 1.221 1.4695 1.4308 1.3972 1.4592 1.4179 1.4068 1.4613 1.4048 1.0964 1.3904 1.0973 1.3442 1.1092 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 5 5 6 9 9 11 2 2 8 9 9 12 8 8 13 10 10 13 1 1 11 8 8 16 3 3 4 7 7 14 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 6 16 16 11 14 14 8 10 10 12 15 15 13 17 17 13 18 18 11 12 12 16 19 19 4 10 10 14 20 20 113.606 112.0219 125.0952 116.4855 118.4193 118.042 118.7729 123.1851 115.8686 123.1797 120.9517 119.5411 118.6127 121.8462 120.4783 120.1585 119.3632 119.1323 119.5693 121.2985 118.8084 119.3369 121.8546 124.5976 115.42 119.9823 120.0744 114.2068 125.7189 121.2023 113.3288 125.4689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 5 5 6 6 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 9 9 15 15 9 9 12 12 8 8 17 17 10 10 18 18 8 8 19 19 2 2 3 3 7 7 7 7 8 8 8 8 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 14 14 14 14 9 9 15 15 16 16 16 16 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 8 10 4 10 14 20 14 20 2 10 2 10 13 17 13 17 16 19 16 19 12 15 12 15 13 18 13 18 3 4 3 4 1 12 1 12 1 11 1 11 7 20 7 20 179.9912 -0.0105 -0.0008 -179.9995 -179.9946 0.0049 0.0062 -179.9944 179.9952 -0.0031 -0.0044 179.9973 0.0021 -179.9971 -179.9983 0.0024 -179.9884 0.011 0.012 -179.9885 -179.9956 0.0056 0.0026 -179.9962 -0.0011 179.9985 179.9977 -0.0027 -179.9991 0.0023 0.002 -179.9965 179.999 -0.0007 -0.0017 179.9986 -179.9995 0.0001 0.0008 -179.9995 179.9997 0.0003 0.0002 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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= 6328 NPrTT= 32738 LenC2= 5481 LenP2D= 18328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.81D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.01296 0.01401 0.01716 0.01731 0.01914 0.01942 0.01962 0.02067 0.02071 0.02086 0.02106 0.02144 0.02157 0.02188 0.02819 0.03578 0.08549 0.09652 0.14127 0.14984 0.16000 0.16008 0.16058 0.18465 0.20952 0.21872 0.22415 0.23595 0.24209 0.24808 0.24966 0.25000 0.25001 0.25110 0.25624 0.28841 0.29269 0.32648 0.33055 0.33952 0.34087 0.34448 0.34551 0.37389 0.37998 0.39238 0.39880 0.42791 0.43883 0.45908 0.46884 0.47071 0.51413 0.56429 0.58144 0.65146 0.71291 0.89590 0.94413 RFO step: Lambda=-7.50498376D-07. 1 2 3 0.00117532 0.00000268 0.00000000 0.00000161 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.43449 2.59114 1.93502 2.60981 1.88025 2.41128 2.45279 2.44313 2.76234 2.71430 2.68209 2.76275 2.71559 2.68053 2.77539 2.65894 2.06723 2.64835 2.06480 2.57412 2.07304 2.06213 1.90087 1.91827 2.17061 2.02124 2.09133 2.06509 2.06177 2.15632 2.06032 2.12894 2.09393 2.09928 2.06041 2.12349 2.10805 2.09444 2.08069 2.07599 2.08535 2.12185 2.07775 2.08141 2.12403 2.19898 2.03406 2.05014 2.11603 2.00991 2.15724 2.10459 1.95044 2.22816 -3.14046 0.00075 0.00169 3.13954 3.14122 -0.00067 0.00026 3.14155 3.14037 -0.00085 -0.00089 3.14107 0.00032 -3.14079 3.14156 0.00046 -3.13903 0.00231 0.00291 -3.13893 -3.14035 0.00134 0.00085 -3.14064 -0.00030 -3.14158 3.14119 -0.00009 -3.13916 -0.00141 0.00254 3.14029 -3.14155 0.00023 -0.00044 3.14135 3.14154 -0.00024 -0.00037 3.14103 3.14145 0.00021 0.00011 -3.14113 0.00000 -0.00012 -0.00004 -0.00007 -0.00005 0.00022 0.00006 -0.00011 0.00004 -0.00005 0.00000 0.00006 0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00016 0.00000 0.00006 -0.00002 -0.00004 -0.00003 -0.00007 0.00010 0.00004 -0.00004 0.00000 0.00003 -0.00009 0.00005 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00008 -0.00006 -0.00009 0.00011 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00013 0.00008 -0.00014 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00025 0.00007 0.00004 -0.00005 0.00007 -0.00004 0.00018 0.00027 -0.00050 -0.00027 0.00011 0.00007 -0.00016 -0.00007 -0.00032 -0.00009 -0.00007 -0.00005 0.00002 0.00002 0.00001 -0.00005 -0.00025 -0.00035 -0.00017 -0.00002 0.00019 -0.00009 -0.00005 0.00014 -0.00014 -0.00001 0.00015 0.00005 -0.00006 0.00002 -0.00011 0.00001 0.00009 -0.00020 0.00005 0.00015 -0.00007 -0.00013 0.00020 0.00013 0.00015 -0.00028 -0.00010 0.00006 0.00004 -0.00011 -0.00042 0.00053 -0.00041 -0.00024 -0.00086 0.00104 0.00043 0.00038 -0.00048 -0.00053 0.00021 0.00005 0.00010 -0.00007 0.00001 -0.00009 0.00012 0.00003 -0.00006 -0.00008 -0.00018 -0.00020 -0.00028 -0.00036 -0.00011 -0.00019 0.00012 0.00000 0.00021 0.00008 -0.00120 0.00076 -0.00128 0.00067 -0.00005 0.00000 0.00005 0.00010 -0.00002 -0.00007 0.00011 0.00006 -0.00009 -0.00003 -0.00007 -0.00001 -0.00047 -0.00034 -0.00032 0.00004 -0.00020 0.00026 -0.00027 -0.00056 0.00104 0.00037 -0.00027 -0.00004 0.00028 0.00001 0.00069 0.00023 0.00013 0.00010 0.00001 -0.00006 -0.00002 0.00008 -0.00094 0.00065 0.00042 0.00004 -0.00046 0.00006 -0.00008 0.00001 0.00039 -0.00017 -0.00022 -0.00005 -0.00005 0.00010 0.00030 -0.00004 -0.00026 0.00034 -0.00010 -0.00024 0.00015 0.00029 -0.00043 -0.00017 -0.00044 0.00061 0.00020 -0.00016 -0.00003 0.00012 0.00092 -0.00104 -0.00141 -0.00087 -0.00162 0.00187 -0.00041 -0.00040 0.00057 0.00057 0.00082 0.00029 0.00073 0.00020 0.00002 0.00003 0.00012 0.00013 0.00057 0.00056 0.00048 0.00047 -0.00103 -0.00131 -0.00048 -0.00076 0.00035 0.00006 0.00064 0.00035 -0.00263 0.00095 -0.00291 0.00067 0.00007 -0.00016 0.00006 -0.00017 -0.00026 -0.00003 0.00004 0.00026 0.00014 0.00014 0.00015 0.00015 -0.00022 -0.00027 -0.00028 -0.00001 -0.00013 0.00022 -0.00009 -0.00028 0.00054 0.00010 -0.00016 0.00003 0.00013 -0.00006 0.00037 0.00014 0.00007 0.00006 0.00002 -0.00004 -0.00001 0.00003 -0.00118 0.00030 0.00025 0.00002 -0.00027 -0.00002 -0.00013 0.00015 0.00025 -0.00018 -0.00007 0.00000 -0.00012 0.00012 0.00019 -0.00003 -0.00017 0.00014 -0.00005 -0.00009 0.00008 0.00016 -0.00024 -0.00004 -0.00029 0.00033 0.00011 -0.00011 0.00001 0.00000 0.00050 -0.00051 -0.00182 -0.00111 -0.00249 0.00291 0.00003 -0.00002 0.00009 0.00004 0.00103 0.00034 0.00083 0.00014 0.00003 -0.00006 0.00024 0.00015 0.00051 0.00048 0.00031 0.00027 -0.00132 -0.00168 -0.00059 -0.00095 0.00047 0.00006 0.00085 0.00044 -0.00383 0.00171 -0.00420 0.00134 0.00002 -0.00015 0.00011 -0.00006 -0.00028 -0.00010 0.00014 0.00032 0.00005 0.00010 0.00008 0.00014 3.43427 2.59086 1.93474 2.60980 1.88012 2.41150 2.45271 2.44284 2.76288 2.71440 2.68192 2.76278 2.71572 2.68047 2.77576 2.65908 2.06730 2.64841 2.06482 2.57408 2.07302 2.06215 1.89969 1.91857 2.17086 2.02126 2.09107 2.06506 2.06164 2.15648 2.06057 2.12875 2.09387 2.09928 2.06029 2.12361 2.10825 2.09442 2.08052 2.07612 2.08529 2.12177 2.07783 2.08157 2.12379 2.19894 2.03377 2.05047 2.11613 2.00980 2.15725 2.10459 1.95094 2.22765 3.14090 -0.00036 -0.00080 -3.14074 3.14125 -0.00070 0.00036 -3.14159 3.14140 -0.00051 -0.00006 3.14121 0.00035 -3.14085 -3.14138 0.00061 -3.13851 0.00279 0.00322 -3.13866 3.14152 -0.00033 0.00026 -3.14159 0.00017 -3.14152 -3.14115 0.00034 3.14020 0.00030 -0.00166 -3.14156 -3.14153 0.00008 -0.00033 3.14128 3.14127 -0.00034 -0.00023 3.14135 3.14149 0.00031 0.00019 -3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000053 0.006257 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495393e-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 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 14 14 16 13 9 21 15 22 15 7 7 16 9 11 14 10 12 15 13 17 13 18 16 19 20 1.8175 1.3712 1.024 1.3811 0.995 1.276 1.298 1.2928 1.4618 1.4363 1.4193 1.462 1.437 1.4185 1.4687 1.4071 1.0939 1.4014 1.0926 1.3622 1.097 1.0912 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 15 5 5 6 9 9 11 2 2 8 9 9 12 8 8 13 10 10 13 1 1 11 8 8 16 3 3 4 7 7 14 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 6 16 16 11 14 14 8 10 10 12 15 15 13 17 17 13 18 18 11 12 12 16 19 19 4 10 10 14 20 20 108.9118 109.9087 124.3668 115.8086 119.8246 118.3209 118.1308 123.5483 118.0474 121.9791 119.9735 120.28 118.0528 121.6672 120.7826 120.0028 119.2146 118.9453 119.4815 121.5732 119.0464 119.2559 121.6977 125.9925 116.5433 117.4642 121.2394 115.1594 123.6009 120.5841 111.752 127.6639 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 21 21 22 22 5 5 6 6 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 9 9 15 15 9 9 12 12 8 8 17 17 10 10 18 18 8 8 19 2 2 3 3 7 7 7 7 8 8 8 8 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 14 14 14 9 9 15 15 16 16 16 16 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 8 10 4 10 14 20 14 20 2 10 2 10 13 17 13 17 16 19 16 19 12 15 12 15 13 18 13 18 3 4 3 4 1 12 1 12 1 11 1 11 7 20 7 180.0648 0.043 0.0969 -180.1177 179.9786 -0.0387 0.015 -180.0023 179.9299 -0.0487 -0.0512 179.9702 0.0183 -179.9539 -180.0017 0.0261 -179.8531 0.1324 0.1668 -179.8476 180.0711 0.077 0.0489 -179.9452 -0.0172 -179.9992 -180.0233 -0.0054 180.1396 -0.0807 0.1456 -180.0747 -179.9977 0.0134 -0.0253 179.9858 179.9971 -0.014 -0.0212 179.9677 179.9916 0.0119 0.0061 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.55299999999988 AuxInfo=1/0/N:14,16,11,12,8,13,10,9,15,1,7,2,3,4,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:22ClOOO1O1O1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;s2s8;s9;s8;s10;s1s11s12;s8;s3s4s10;s7s14;s11;s12;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838316 0.000000 5.235994 4.211027 0.000000 6.326760 2.643183 2.242841 0.000000 7.377786 6.107270 9.609215 8.681426 0.000000 7.739307 4.698199 8.684215 7.340384 2.165576 0.000000 6.928780 4.930996 8.590041 7.534330 1.219330 1.221047 0.000000 3.996710 2.350198 4.850465 4.296168 4.772430 4.206826 3.827693 0.000000 4.498251 1.341965 3.670486 2.866434 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4.507423 1.419299 2.451890 2.827615 0.000000 2.785094 3.740079 2.800815 3.698198 7.580244 7.120648 6.672822 2.869924 2.476439 1.418477 2.452769 0.000000 1.817452 4.192261 4.201776 4.848954 6.649815 6.577377 5.909455 2.457294 2.821367 2.429060 1.407051 1.401447 0.000000 5.321912 2.771510 6.180841 5.174284 3.588741 2.798299 2.453261 1.461983 2.486090 3.808904 2.538750 4.331174 3.818181 0.000000 5.304002 2.857006 1.381053 1.275996 8.561328 7.419299 7.410302 3.814355 2.491412 1.468671 4.295794 2.521199 3.789009 4.976260 0.000000 5.629982 4.128286 7.400982 6.526398 2.339558 2.384959 1.461768 2.516659 3.775330 4.998161 3.047932 5.271860 4.452292 1.362166 6.259391 0.000000 2.893711 4.584149 6.125350 6.171308 4.688421 5.132017 4.189800 2.182623 3.449982 3.921244 1.093932 3.431995 2.163102 2.787475 5.389602 2.770502 0.000000 2.935693 4.625900 2.450214 4.017087 8.643988 8.211568 7.759170 3.962546 3.462970 2.175196 3.447937 1.092643 2.182074 5.423637 2.743566 6.348839 4.337400 0.000000 6.266226 2.347716 6.307787 4.915405 3.909316 2.424961 2.627358 2.184996 2.644857 4.079202 3.488949 4.897816 4.642273 1.097004 4.994501 2.106477 3.865514 5.967972 0.000000 5.128687 4.923758 7.732764 7.156808 2.436190 3.294650 2.123635 2.905686 4.312703 5.342526 2.905233 5.326761 4.272290 2.205175 6.715810 1.091231 2.252602 6.350178 3.130635 0.000000 6.434881 1.023967 3.661043 1.667289 7.231095 5.652869 5.965945 3.264686 1.959273 2.476791 4.410690 3.887547 4.641082 3.789076 2.304954 5.148544 5.388224 4.592190 3.346052 5.918952 0.000000 6.339436 4.721735 0.994984 2.386687 10.510885 9.360204 9.367591 5.721171 4.443830 3.259616 6.004175 3.791605 5.191194 6.929920 1.957841 8.198380 7.078627 3.415369 6.937898 8.600107 3.977232 0.000000 0.5903986 0.2563591 0.1787455 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= 172 172 172 172 172 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 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 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= 6328 NPrTT= 32738 LenC2= 5467 LenP2D= 18216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.29D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 172 172 172 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1235.99886411871 -1235.96161107629 0.037253042420 -1236.28583291870 -0.324221842406 -1236.19417386666 0.091659052036 -1236.33522528019 -0.141051413528 -1236.37433636948 -0.039111089288 -1236.37771560295 -0.003379233468 -1236.37853253691 -0.000816933966 -1236.37860032175 -0.000067784836 -1236.37860763583 -0.000007314080 -1236.37869969136 -0.000092055535 -1236.37869923510 0.000000456264 -1236.37869976743 -0.000000532329 -1236.37869978808 -0.000000020652 -1236.37870000298 -0.000000214898 -1236.37870000677 -0.000000003790 -1236.37870000707 -0.000000000304 -1236.37870000711 -0.000000000036 -1236.37870000711 -0.000000000002 -1236.37870001 19 1.232822372955e+03 -5.165860125630e+03 1.569387734173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74445424e+00 3.67384246e-01 6.48098768e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.007485289 0.049391974 0.001524321 0.009157582 -0.044480973 -0.001054440 0.025587562 0.011716066 0.000836818 -0.015681555 -0.069350084 -0.002248239 -0.079037173 0.064511027 0.000193430 -0.001986880 -0.097049507 -0.002713205 0.071521438 0.026809019 0.002173628 -0.001152085 -0.004730864 -0.000169356 -0.003310273 0.009488153 0.000187818 0.001343489 0.001208840 0.000064205 -0.000700555 0.008551168 0.000217766 0.010272680 0.000693051 0.000229906 -0.008961427 -0.027697766 -0.000937691 0.011869748 -0.017871614 -0.000256393 0.004103809 0.046873852 0.001395926 -0.002993252 0.013569682 0.000318201 0.002299287 -0.000085061 0.000046299 -0.002987502 -0.001205686 -0.000100316 -0.002750539 0.008580371 0.000198575 -0.003647385 -0.001584238 -0.000127795 -0.011740915 0.018558212 0.000275992 -0.008691343 0.004104381 -0.000055450 0.097049507 0.024864745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.40403535489 -1236.40405334064 -0.000017985756 -1236.40405088708 0.000002453559 -1236.40405375619 -0.000002869104 -1236.40405375711 -0.000000000919 -1236.40405384354 -0.000000086431 -1236.40405385413 -0.000000010590 -1236.40405385456 -0.000000000436 -1236.40405385456 0.000000000000 -1236.40405385456 0.000000000004 -1236.40405385 10 1.231792051602e+03 -5.128616534040e+03 1.551369810118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 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 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 -100.730627 -18.857096 -18.823793 -18.816297 -18.797498 -18.796916 -14.208737 -10.087865 -10.026935 -10.001873 -9.976950 -9.976339 -9.971949 -9.967422 -9.967126 -9.959962 -9.209573 -7.035616 -7.021396 -7.021146 -1.104966 -1.067080 -1.016739 -0.979560 -0.949662 -0.850953 -0.804393 -0.788080 -0.752350 -0.712289 -0.663453 -0.658860 -0.606226 -0.578743 -0.535634 -0.531254 -0.508044 -0.490178 -0.477289 -0.471333 -0.465661 -0.455665 -0.451240 -0.440574 -0.428076 -0.407301 -0.404118 -0.392168 -0.380963 -0.371387 -0.363439 -0.344512 -0.326602 -0.319116 -0.299759 -0.296742 -0.282694 -0.265199 -0.263516 -0.254163 -0.235503 -0.234583 -0.152409 -0.128777 -0.081554 -0.054326 -0.043487 -0.008248 0.002114 0.049135 0.061285 0.077552 0.078970 0.094513 0.114984 0.124778 0.134462 0.146340 0.159726 0.164553 0.182488 0.196196 0.205337 0.211119 0.227405 0.236407 0.237996 0.249260 0.269086 0.275422 0.278503 0.285899 0.296634 0.303708 0.325233 0.331819 0.333688 0.337521 0.357738 0.359714 0.364594 0.385902 0.387761 0.394736 0.400882 0.428189 0.435398 0.440169 0.452413 0.479516 0.485231 0.492130 0.508816 0.518738 0.532521 0.543711 0.564529 0.583025 0.593133 0.613264 0.615882 0.624129 0.631229 0.662409 0.671247 0.682702 0.703799 0.715554 0.721429 0.732061 0.745818 0.752921 0.769916 0.787272 0.806074 0.823293 0.839519 0.874394 0.882721 0.926688 0.929318 0.969451 0.987544 1.013834 1.038367 1.065142 1.072004 1.102632 1.113619 1.150909 1.200229 1.287075 1.336130 1.376312 1.401644 1.538465 1.544542 1.676528 1.711676 1.728634 5.849187 5.883380 5.884709 8.800463 22.191454 22.430091 22.446136 22.516859 22.569674 22.626952 22.655834 22.687720 22.736176 31.300712 41.417129 41.448705 41.493717 41.500619 41.544045 217.705220 137.016864 29.115827 29.115673 29.117203 29.117198 29.117062 22.047503 15.956630 15.954941 15.955651 15.954233 15.952799 15.953733 15.953596 15.953509 15.953681 21.398208 20.478851 20.497908 20.497802 2.489765 2.489694 2.543465 2.858523 2.814839 1.783545 2.242329 1.869081 1.832317 2.201803 1.884815 1.740352 1.836517 1.965528 1.889814 1.570899 1.632268 2.102037 2.124983 1.765801 1.713168 1.768287 1.434607 1.966673 2.132144 1.383560 1.945055 1.691082 2.209301 1.675751 1.559901 2.143131 1.612376 2.184058 1.963077 2.416805 2.542456 2.138427 1.857989 2.389994 2.571555 1.849386 1.968980 2.177888 2.075210 1.869489 2.705962 1.880490 1.619433 2.095651 2.609549 2.027277 1.657177 2.336279 1.752786 1.832036 2.297041 1.885354 1.820532 1.899702 2.454307 1.964919 1.852026 1.248245 1.585875 1.962085 1.260644 1.878976 2.066734 1.337441 1.511904 1.938368 1.439059 1.854227 2.203340 2.194660 1.427054 1.921984 1.501804 2.212189 2.503842 1.972944 1.636569 2.703164 2.455430 1.676175 2.058908 1.562347 2.657176 1.577380 2.764269 2.328648 2.060173 2.550122 2.318542 2.436992 2.650958 2.415996 2.744396 2.651096 2.996103 2.528367 2.933795 2.995698 2.834644 2.410657 2.503720 2.536044 2.418133 2.838900 2.638467 2.540655 2.455313 2.441436 2.976506 2.420349 2.703614 2.778030 2.670867 3.003335 2.920783 2.979130 2.861237 2.823209 2.733847 3.172907 3.007345 3.001118 3.204114 3.162877 3.248384 2.956397 3.166197 3.131279 2.989793 4.895774 4.877305 5.189237 5.124801 5.292934 16.517577 16.529536 16.562436 34.871900 57.410192 57.403820 57.399701 57.407612 57.408218 57.402132 57.398593 57.394067 57.381552 80.068641 105.853174 105.852050 105.841870 105.845387 105.839636 561.946048 1.231792051602D+03 PT1491.200S 2017-10-15T18:36:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O O O N C C C C C C C C C H H H H H H 0.012991 -0.410247 -0.423801 -0.288815 -0.191258 -0.196184 0.107369 0.404262 0.014792 0.113369 -0.317743 -0.297673 -0.192391 -0.228109 0.178340 -0.233550 0.253657 0.298536 0.319590 0.261756 0.414635 0.400475 0.00000 -18.79692 -14.20874 -10.08786 -10.02693 -10.00187 -9.97695 -9.97634 -9.97195 -9.96742 -9.96713 -9.95996 -9.20957 -7.03562 -7.02140 -7.02115 -1.10497 -1.06708 -1.01674 -0.97956 -0.94966 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97480 1.01000 1.09106 0.92885 1.80294 1.78171 1.80271 0.22711 0.22890 0.22775 0.92769 0.65612 0.91810 0.95116 0.55754 0.97609 1.13228 0.85945 0.94680 0.89862 1.20798 1.00127 1.25375 0.38401 0.21667 0.49350 1.13233 0.85940 0.95271 0.88979 0.99387 1.19277 1.26874 0.21045 0.41045 0.50412 1.13250 0.85922 0.96561 0.88469 1.27933 1.04337 1.06161 0.46868 0.21362 0.41045 1.13278 0.85882 0.99183 0.93785 1.05703 1.18841 1.03322 0.28270 0.35700 0.37536 1.13277 0.85883 0.99086 0.93546 1.36797 0.86702 1.05011 0.45791 0.18429 0.37360 1.15967 0.83054 0.90021 0.61175 0.99347 0.95375 0.96447 0.13988 0.03746 0.31182 1.17430 0.81391 0.75292 0.43257 0.90199 0.90978 0.81280 -0.13449 -0.28827 0.23792 1.17445 0.81374 0.77127 0.39203 0.95162 0.79840 0.77204 0.10580 0.03152 0.18282 1.17422 0.81399 0.74475 0.43952 0.88489 0.90962 0.85692 -0.08962 -0.12285 0.27216 1.17438 0.81391 0.75403 0.56777 0.93302 0.93143 0.74492 0.10924 0.07906 0.20510 1.17438 0.81395 0.75428 0.57747 0.96449 0.90632 0.73835 0.12409 0.05286 0.19432 1.17443 0.81398 0.74166 0.66746 0.94663 0.76741 0.84234 -0.03104 -0.05019 0.25310 1.17440 0.81396 0.76205 0.53712 0.91028 0.99168 0.70401 -0.01519 0.15296 0.19762 1.17460 0.81386 0.80457 0.21666 0.84204 0.87388 0.73295 0.07326 0.11664 0.16617 1.17439 0.81409 0.76358 0.50431 0.82756 0.93110 0.82555 0.00507 0.11350 0.23295 0.51082 0.22820 0.50546 0.19288 0.49923 0.17890 0.50932 0.22117 0.44064 0.15563 0.46658 0.13042 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 Cl O O O O O N C C C C C C C C C H H H H H H -0.030386 -0.394317 -0.414641 -0.319079 -0.215004 -0.218810 0.096969 0.386568 0.006315 0.116397 -0.312857 -0.300509 -0.125781 -0.228895 0.185376 -0.192090 0.260979 0.301662 0.321867 0.269519 0.403725 0.402995 0.00000 2.94899956e+00 5.17375411e-01 7.36128998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4956 1.3150 0.1871 7.6124 -111.7085 -105.2628 -98.4241 -12.1556 -0.3658 -0.3996 -6.5767 -0.1310 6.7077 -12.1556 -0.3658 -0.3996 268.6280 -74.6375 -12.6950 -7.3891 -30.7141 1.5823 -13.9428 -30.9455 -3.7848 -0.2567 -4960.7725 -2123.0038 -100.6540 -382.6170 -55.9218 -147.8955 -34.1400 -48.2784 -33.6673 -1150.8605 -757.7829 -366.8890 -17.8094 -17.3972 -44.1480 0 -1236.4040539 5.95E-9 8.838E-5 -4.8896156,-0.0973788,4.9869944,-9.0373988,-0.2719781,-0.2971183 C01 [X(C9H6Cl1N1O5)] 2.9489996 0.5173754 0.0736129 @ 0.000005753 0.000000389 -0.000001257 -0.000017630 0.000033476 0.000018358 -0.000038072 -0.000035157 -0.000139120 -0.000073793 -0.000217587 -0.000121110 -0.000032989 0.000071896 -0.000027632 0.000041378 0.000120912 -0.000024709 -0.000043645 -0.000191064 0.000082495 0.000038749 0.000061113 0.000011632 -0.000047049 -0.000149529 0.000021812 0.000028687 0.000105566 -0.000136777 0.000021905 -0.000078836 -0.000004078 -0.000015847 -0.000066592 -0.000039850 0.000034009 0.000073307 0.000011799 -0.000044986 -0.000050535 -0.000002351 0.000109726 0.000162573 0.000459863 -0.000024743 0.000027670 -0.000021254 0.000017971 0.000009344 -0.000004254 0.000013032 -0.000000932 0.000000175 0.000021583 0.000010263 0.000004608 0.000036191 -0.000003636 -0.000006635 0.000003383 0.000093090 -0.000069578 -0.000033613 0.000024270 -0.000012136 237.55299999999988 AuxInfo=1/0/N:14,16,11,12,8,13,10,9,15,1,7,2,3,4,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:22ClOOO1O1O1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;s2s8;s9;s8;s10;s1s11s12;s8;s3s4s10;s7s14;s11;s12;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000183357 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H6ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.55299999999988 0 1 AuxInfo=1/0/N:14,16,11,12,8,13,10,9,15,1,7,2,3,4,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:22ClOOO1O1O1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;s2s8;s9;s8;s10;s1s11s12;s8;s3s4s10;s7s14;s11;s12;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17061.inp" -scrdir="/scratch/" chk=000183357-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 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 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| 0.000469 0.000091 0.007458 0.002070 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.371667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.0505963394 180 420 180 62 62 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 0 237.55299999999988 AuxInfo=1/0/N:14,16,11,12,8,13,10,9,15,1,7,2,3,4,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:22ClOOO1O1O1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;s2s8;s9;s8;s10;s1s11s12;s8;s3s4s10;s7s14;s11;s12;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.009494 0.000000 5.357872 4.233670 0.000000 6.474911 2.575154 2.315880 0.000000 7.560955 6.212935 9.732335 8.724915 0.000000 7.937879 4.708080 8.729370 7.280514 2.291432 0.000000 7.071734 4.954559 8.633251 7.493668 1.297963 1.292846 0.000000 4.120832 2.407343 4.894023 4.293656 4.855847 4.257498 3.840794 0.000000 4.638757 1.371171 3.715268 2.858016 6.069930 5.040771 4.928819 1.436345 0.000000 4.104751 2.456065 2.406018 2.420607 7.333153 6.460018 6.260141 2.488082 1.437028 0.000000 2.786773 3.692714 5.062606 5.094688 5.251062 5.226356 4.507422 1.419299 2.451890 2.827616 0.000000 2.785094 3.740079 2.800814 3.698198 7.580244 7.120648 6.672822 2.869923 2.476439 1.418477 2.452770 0.000000 1.817452 4.192261 4.201775 4.848954 6.649816 6.577377 5.909455 2.457294 2.821367 2.429061 1.407052 1.401447 0.000000 5.321912 2.771509 6.180841 5.174284 3.588741 2.798299 2.453261 1.461983 2.486090 3.808905 2.538750 4.331174 3.818182 0.000000 5.304002 2.857006 1.381053 1.275996 8.561328 7.419299 7.410302 3.814354 2.491412 1.468670 4.295794 2.521199 3.789008 4.976260 0.000000 5.629982 4.128285 7.400982 6.526398 2.339559 2.384959 1.461769 2.516659 3.775330 4.998161 3.047931 5.271860 4.452293 1.362166 6.259391 0.000000 2.893711 4.584149 6.125350 6.171309 4.688421 5.132017 4.189800 2.182624 3.449982 3.921244 1.093932 3.431995 2.163103 2.787475 5.389602 2.770502 0.000000 2.935693 4.625901 2.450213 4.017087 8.643989 8.211569 7.759170 3.962546 3.462971 2.175197 3.447938 1.092644 2.182074 5.423638 2.743566 6.348839 4.337400 0.000000 6.266226 2.347716 6.307786 4.915405 3.909316 2.424962 2.627358 2.184996 2.644856 4.079201 3.488949 4.897816 4.642273 1.097004 4.994500 2.106477 3.865514 5.967972 0.000000 5.128687 4.923758 7.732764 7.156808 2.436190 3.294649 2.123635 2.905686 4.312703 5.342526 2.905232 5.326761 4.272291 2.205175 6.715810 1.091231 2.252602 6.350178 3.130635 0.000000 6.434881 1.023967 3.661043 1.667290 7.231095 5.652869 5.965945 3.264685 1.959272 2.476791 4.410690 3.887547 4.641081 3.789075 2.304954 5.148544 5.388224 4.592190 3.346051 5.918952 0.000000 6.339436 4.721735 0.994984 2.386687 10.510885 9.360204 9.367590 5.721170 4.443830 3.259616 6.004175 3.791604 5.191194 6.929920 1.957841 8.198379 7.078627 3.415369 6.937897 8.600107 3.977232 0.000000 C9H6ClNO5 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 0 237.55299999999988 AuxInfo=1/0/N:14,16,11,12,8,13,10,9,15,1,7,2,3,4,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:22ClOOO1O1O1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;s2s8;s9;s8;s10;s1s11s12;s8;s3s4s10;s7s14;s11;s12;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5903986 0.2563591 0.1787455 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= 6328 NPrTT= 32738 LenC2= 5467 LenP2D= 18216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.29D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 172 172 172 172 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1236.01181643193 -1235.88388451956 0.127931912371 -1236.28594624714 -0.402061727583 -1236.03466430723 0.251281939912 -1236.32409832117 -0.289434013940 -1236.39395979764 -0.069861476471 -1236.39992470457 -0.005964906931 -1236.40388683682 -0.003962132241 -1236.40411031003 -0.000223473215 -1236.40413003127 -0.000019721239 -1236.40412398430 0.000006046972 -1236.40411661652 0.000007367776 -1236.40412418398 -0.000007567458 -1236.40412442567 -0.000000241693 -1236.40412460768 -0.000000182005 -1236.40412462004 -0.000000012365 -1236.40412462137 -0.000000001329 -1236.40412462151 -0.000000000136 -1236.40412462153 -0.000000000022 -1236.40412462151 0.000000000018 -1236.40412462 20 1.231791798280e+03 -5.128616079536e+03 1.551369560296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661795. 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= 16290 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= 1.06D-14 1.45D-09 XBig12= 1.14D+03 2.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 4.86D+02 3.71D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 2.09D+00 3.05D-01. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 3.90D-03 7.33D-03. 64 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 2.16D-06 1.68D-04. 23 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 2.18D-10 1.35D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 2.25D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 353 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.108 -6.444 171.053 0.013 -0.045 49.530 551.354 -33.921 420.460 0.093 -0.261 71.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.500S 2017-10-15T18:40:22.000+02:00 -100.73062 -18.85710 -18.82380 -18.81631 -18.79750 -18.79692 -14.20874 -10.08787 -10.02694 -10.00188 -9.97695 -9.97635 -9.97196 -9.96743 -9.96714 -9.95996 -9.20956 -7.03561 -7.02139 -7.02113 -1.10496 -1.06709 -1.01674 -0.97957 -0.94966 -0.85096 -0.80439 -0.78808 -0.75235 -0.71229 -0.66345 -0.65886 -0.60623 -0.57875 -0.53564 -0.53126 -0.50805 -0.49018 -0.47729 -0.47134 -0.46566 -0.45567 -0.45125 -0.44057 -0.42807 -0.40731 -0.40412 -0.39217 -0.38097 -0.37139 -0.36344 -0.34452 -0.32660 -0.31912 -0.29976 -0.29675 -0.28270 -0.26520 -0.26352 -0.25417 -0.23550 -0.23458 -0.15241 -0.12878 -0.08156 -0.05433 -0.04350 -0.00825 0.00211 0.04912 0.06128 0.07755 0.07896 0.09450 0.11498 0.12477 0.13445 0.14633 0.15972 0.16454 0.18247 0.19617 0.20530 0.21105 0.22733 0.23639 0.23795 0.24925 0.26906 0.27536 0.27849 0.28587 0.29661 0.30369 0.32520 0.33178 0.33369 0.33752 0.35773 0.35970 0.36459 0.38589 0.38774 0.39469 0.40087 0.42816 0.43535 0.44017 0.45241 0.47953 0.48524 0.49212 0.50882 0.51876 0.53256 0.54371 0.56452 0.58305 0.59313 0.61326 0.61592 0.62413 0.63123 0.66242 0.67126 0.68273 0.70384 0.71555 0.72143 0.73207 0.74581 0.75292 0.76993 0.78727 0.80609 0.82330 0.83953 0.87442 0.88272 0.92667 0.92928 0.96945 0.98751 1.01381 1.03836 1.06515 1.07198 1.10262 1.11363 1.15090 1.20022 1.28708 1.33612 1.37632 1.40163 1.53846 1.54454 1.67652 1.71166 1.72862 5.84920 5.88336 5.88473 8.80047 22.19145 22.43008 22.44614 22.51685 22.56966 22.62694 22.65583 22.68772 22.73617 31.30071 41.41713 41.44870 41.49371 41.50061 41.54404 217.70523 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 Cl O O O O O N C C C C C C C C C H H H H H H -0.030353 -0.394267 -0.414646 -0.319077 -0.215000 -0.218812 0.096979 0.386613 0.006259 0.116259 -0.312913 -0.300483 -0.125738 -0.228910 0.185393 -0.192131 0.260978 0.301697 0.321880 0.269519 0.403742 0.403010 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 Cl O O O O O N C C C C C C C C C -0.030353 0.009475 -0.011636 -0.319077 -0.215000 -0.218812 0.096979 0.386613 0.006259 0.116259 -0.051935 0.001214 -0.125738 0.092970 0.185393 0.077388 0.00000 2.98288630e+00 2.70877776e-01 3.83721026e-04 2.59108077e+02 -6.44359218e+00 1.71052869e+02 1.26688854e-02 -4.45069084e-02 4.95297329e+01 -0.0021 -0.0008 0.0005 4.7259 7.9603 8.5226 34.3403 55.1007 71.5641 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 34.2765 55.0929 71.5623 91.7009 136.5538 145.0864 155.3615 162.2767 212.0880 254.3217 257.9483 319.9732 353.4385 360.8097 374.3827 437.7671 482.3423 499.0789 548.6207 573.6941 597.3125 602.3538 633.4608 658.0236 689.0895 708.8387 764.1524 781.6920 853.0547 857.6479 867.8876 898.2164 920.1947 936.9668 951.2432 1023.1826 1063.5158 1103.9004 1184.9914 1202.3313 1220.5926 1245.6877 1274.6571 1284.8090 1326.4544 1383.6345 1388.7831 1407.7622 1423.0654 1436.0589 1562.4948 1588.1767 1627.3949 1634.4128 2975.6567 3145.0117 3166.8033 3186.5243 3194.6409 3531.1127 9.4764 9.2700 12.3545 10.8346 5.7647 7.2009 12.7049 3.5693 9.3778 9.6438 3.8647 6.9328 14.9933 5.5296 7.8370 10.0316 3.4453 6.7869 3.4159 6.5141 1.2621 5.2660 5.4226 5.6877 8.7633 6.8564 6.9124 5.5169 8.1085 1.7620 1.0799 1.6112 1.4085 7.2164 5.0839 1.2174 2.5647 1.7245 2.0661 2.8347 2.0435 2.1046 2.2790 1.7202 2.1253 5.7445 4.2380 2.3962 5.0331 4.6168 6.3115 5.5021 4.7099 5.7744 1.0694 1.0896 1.0926 1.0934 1.0949 1.0644 0.0066 0.0166 0.0373 0.0537 0.0633 0.0893 0.1807 0.0554 0.2485 0.3675 0.1515 0.4182 1.1035 0.4241 0.6472 1.1327 0.4723 0.9960 0.6058 1.2632 0.2653 1.1257 1.2820 1.4510 2.4517 2.0297 2.3781 1.9862 3.4765 0.7636 0.4792 0.7659 0.7027 3.7327 2.7104 0.7509 1.7091 1.2382 1.7094 2.4144 1.7938 1.9241 2.1817 1.6731 2.2033 6.4796 4.8159 2.7979 6.0053 5.6096 9.0787 8.1766 7.3494 9.0883 5.5790 6.3500 6.4556 6.5412 6.5839 7.8192 0.0650 0.0249 1.3379 1.8867 3.2009 0.2760 0.3089 0.0113 3.1335 0.9195 1.1306 1.4594 0.3129 4.6188 13.5635 5.5870 0.2542 4.7945 15.8656 60.0020 152.8332 14.8234 57.1757 1.9004 4.2057 6.1040 43.6984 10.1929 25.8782 53.0286 138.7470 13.6649 5.0354 44.0109 9.4796 48.6679 409.5989 139.0326 58.9985 283.9260 154.0283 0.3781 5.1740 62.7418 185.1488 101.7991 9.9455 294.7793 64.0512 140.5162 118.5455 45.6263 114.3720 162.4281 445.3827 7.7543 0.1111 7.4991 11.0172 102.9808 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.07 0.00 0.00 0.51 0.00 0.00 -0.44 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.37 0.00 0.00 0.45 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 0.03 0.00 0.00 -0.35 0.00 0.00 0.41 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.38 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.30 0.00 0.00 0.48 0.26 0.05 0.00 -0.16 0.16 0.00 -0.10 -0.14 0.00 -0.23 -0.01 0.00 -0.16 -0.40 0.00 0.25 -0.23 0.00 0.00 -0.20 0.00 -0.02 0.20 0.00 -0.07 0.14 0.00 -0.05 0.04 0.00 0.06 0.18 0.00 0.03 0.02 0.00 0.09 0.09 0.00 0.00 0.18 0.00 -0.13 -0.03 0.00 -0.09 0.05 0.00 0.09 0.22 0.00 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