Gaussian 09 GINC-KIMIK2079 CBGUSER 000213282 EM64L-G09RevD.01 17-Nov-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 223.0150999999999 0 1 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26803.inp" -scrdir="/scratch/" chk=000213282.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 000213282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 12 13 14 14 14 7 11 13 5 12 13 19 7 8 12 9 10 15 11 16 11 17 18 14 20 21 22 1.725 1.7224 1.2038 1.365 1.3071 1.4375 1.0263 1.4064 1.409 1.4739 1.3964 1.3954 1.0961 1.3962 1.0915 1.3977 1.091 1.0998 1.5037 1.098 1.1044 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 4 13 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 2 2 9 4 4 6 3 3 5 13 13 13 20 20 21 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 19 19 8 12 12 6 9 9 10 15 15 11 16 16 11 17 17 9 10 10 6 18 18 5 14 14 20 21 22 21 22 22 119.548 118.2363 121.5634 120.1905 118.0988 120.7501 121.1504 120.215 117.6588 122.1247 120.9355 119.2092 119.8531 117.8891 121.0205 121.09 119.0145 120.4501 120.5352 118.8738 119.1918 121.9344 117.8297 126.1083 116.0617 123.1936 125.1042 111.701 112.8194 109.5288 112.7104 106.6378 108.1804 106.6053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 4 4 19 19 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 15 15 7 7 16 16 8 8 17 17 3 3 3 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 5 5 12 12 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 19 6 18 3 14 3 14 1 9 1 9 10 15 10 15 4 18 4 18 11 16 11 16 11 17 11 17 2 10 2 10 2 9 2 9 20 21 22 20 21 22 178.5924 -2.5469 -179.8936 -0.0694 -2.3308 178.0494 178.7923 -0.8275 -178.9522 0.5935 1.3348 -179.1195 -0.5162 178.9409 179.1956 -1.3473 -155.1617 24.9964 25.1341 -154.7077 179.327 -0.4687 -0.2297 179.9745 0.0869 179.9212 -179.3667 0.4675 179.8508 -0.2267 -0.3536 179.5688 -179.7808 0.297 0.3851 -179.5371 -118.3403 0.2688 118.7681 61.2709 179.88 -61.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 29236 LenC2= 5024 LenP2D= 16377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.66D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00717 0.01196 0.01379 0.01708 0.01755 0.01994 0.02056 0.02068 0.02107 0.02128 0.02132 0.02134 0.02138 0.02323 0.03385 0.03666 0.07129 0.07524 0.14790 0.15967 0.16000 0.16001 0.16002 0.16019 0.16045 0.16370 0.18432 0.22028 0.22344 0.22458 0.24431 0.24698 0.24926 0.25000 0.25006 0.25410 0.27207 0.29039 0.32051 0.32879 0.33226 0.33813 0.33891 0.33936 0.34120 0.34644 0.34709 0.35838 0.39885 0.41458 0.42199 0.43351 0.44836 0.45878 0.46112 0.48844 0.53660 0.67481 0.94879 RFO step: Lambda=-4.14470795D-07. 1 2 3 0.00239591 0.00000688 0.00000000 0.00000204 0.00000076 0.00000076 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 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.46191 3.43571 2.36864 2.60136 2.49006 2.67606 1.95160 2.68353 2.69843 2.77251 2.65937 2.65463 2.06818 2.65956 2.06380 2.66792 2.06576 2.08975 2.88851 2.08962 2.07729 2.08960 2.05449 2.11022 2.10520 2.06776 2.03926 2.13555 2.10837 2.10146 2.03684 2.14488 2.12630 2.04825 2.10864 2.05650 2.11077 2.11591 2.07174 2.10862 2.10283 2.07125 2.08424 2.12769 2.08936 2.14809 2.04574 2.15121 2.17018 1.96179 1.94546 1.89084 1.94471 1.89709 1.88772 1.89699 -3.14025 0.00131 3.13873 0.00085 0.00018 3.14142 -3.14138 -0.00014 3.14094 -0.00004 -0.00069 3.14152 -0.00013 -3.14130 3.14150 0.00033 -3.14068 -0.00259 0.00087 3.13897 -3.14093 0.00053 0.00008 3.14154 0.00025 -3.14148 3.14140 -0.00033 -3.14156 0.00005 0.00016 -3.14141 3.14140 -0.00021 -0.00005 3.14152 -2.09060 -0.00405 2.08192 1.05135 3.13790 -1.05931 -0.00002 -0.00009 0.00000 -0.00005 -0.00003 0.00005 0.00002 0.00008 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00008 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00007 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00008 -0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00015 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00006 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00018 0.00008 -0.00022 -0.00016 0.00005 0.00004 0.00000 -0.00003 -0.00003 0.00003 0.00008 0.00000 0.00007 0.00001 -0.00001 0.00000 0.00006 0.00004 0.00002 -0.00003 0.00000 -0.00061 -0.00010 0.00006 0.00003 0.00009 -0.00010 0.00001 -0.00007 0.00021 -0.00015 0.00002 0.00000 -0.00002 0.00012 -0.00004 -0.00008 -0.00004 0.00001 0.00003 -0.00002 0.00006 -0.00004 -0.00016 0.00005 0.00011 0.00006 0.00005 -0.00013 -0.00006 -0.00002 -0.00005 0.00004 0.00002 0.00008 -0.00036 -0.00051 0.00205 -0.00024 -0.00048 -0.00050 -0.00034 -0.00035 -0.00012 -0.00002 0.00023 0.00033 0.00013 -0.00015 -0.00022 -0.00050 0.00156 0.00373 0.00193 0.00409 0.00006 0.00013 -0.00003 0.00003 -0.00018 -0.00003 0.00012 0.00026 -0.00009 -0.00001 -0.00016 -0.00008 0.00019 0.00012 0.00005 -0.00003 0.00001 0.00001 0.00006 0.00001 0.00001 0.00007 -0.00039 -0.00076 -0.00025 0.00026 0.00015 0.00021 -0.00002 0.00017 -0.00009 0.00018 -0.00005 -0.00014 -0.00002 -0.00007 0.00011 0.00018 0.00006 -0.00004 -0.00009 0.00001 0.00002 0.00005 0.00088 0.00010 0.00007 -0.00017 0.00005 0.00022 -0.00027 0.00033 -0.00016 -0.00017 -0.00004 0.00003 0.00001 0.00028 -0.00023 -0.00005 0.00020 -0.00009 -0.00011 0.00021 0.00011 -0.00032 0.00021 -0.00013 -0.00007 -0.00018 0.00030 -0.00012 -0.00014 0.00028 -0.00008 0.00004 -0.00006 -0.00004 -0.00074 -0.00041 0.00216 -0.00058 0.00030 0.00026 -0.00003 -0.00007 0.00012 -0.00023 -0.00003 -0.00038 0.00012 0.00002 0.00027 0.00016 -0.00255 0.00003 -0.00270 -0.00012 -0.00015 -0.00022 0.00019 0.00011 0.00002 0.00005 0.00013 0.00016 -0.00004 -0.00004 0.00004 0.00004 -0.00006 -0.00006 -0.00010 -0.00010 0.00006 0.00021 0.00029 0.00011 0.00025 0.00033 -0.00044 -0.00058 -0.00016 0.00004 -0.00001 0.00026 0.00002 0.00017 -0.00012 0.00014 -0.00003 -0.00006 -0.00002 0.00000 0.00011 0.00017 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00005 0.00027 0.00001 0.00013 -0.00014 0.00014 0.00012 -0.00026 0.00027 0.00006 -0.00032 -0.00002 0.00003 -0.00001 0.00041 -0.00028 -0.00013 0.00016 -0.00008 -0.00008 0.00019 0.00017 -0.00036 0.00005 -0.00008 0.00004 -0.00012 0.00036 -0.00025 -0.00019 0.00025 -0.00013 0.00008 -0.00005 0.00004 -0.00110 -0.00091 0.00421 -0.00082 -0.00019 -0.00024 -0.00037 -0.00042 -0.00001 -0.00026 0.00021 -0.00005 0.00026 -0.00014 0.00005 -0.00034 -0.00099 0.00375 -0.00077 0.00397 -0.00008 -0.00009 0.00016 0.00015 -0.00016 0.00002 0.00024 0.00043 -0.00013 -0.00005 -0.00012 -0.00004 0.00013 0.00005 -0.00005 -0.00013 0.00007 0.00021 0.00035 0.00012 0.00026 0.00040 3.46147 3.43513 2.36848 2.60139 2.49005 2.67632 1.95162 2.68370 2.69831 2.77265 2.65934 2.65457 2.06816 2.65956 2.06392 2.66809 2.06582 2.08977 2.88846 2.08965 2.07729 2.08966 2.05476 2.11023 2.10533 2.06762 2.03940 2.13567 2.10811 2.10173 2.03690 2.14456 2.12628 2.04828 2.10863 2.05691 2.11050 2.11578 2.07189 2.10854 2.10275 2.07144 2.08441 2.12733 2.08940 2.14801 2.04577 2.15109 2.17054 1.96155 1.94527 1.89109 1.94459 1.89718 1.88767 1.89703 -3.14135 0.00039 -3.14024 0.00003 -0.00001 3.14118 3.14144 -0.00056 3.14094 -0.00029 -0.00048 3.14147 0.00012 -3.14143 3.14155 -0.00001 3.14152 0.00117 0.00010 -3.14025 -3.14101 0.00044 0.00023 -3.14150 0.00009 -3.14146 -3.14154 0.00009 3.14150 0.00000 0.00005 -3.14145 3.14153 -0.00016 -0.00010 3.14140 -2.09053 -0.00384 2.08227 1.05147 3.13816 -1.05891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000036 0.009242 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.189507e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 12 13 14 14 14 7 11 13 5 12 13 19 7 8 12 9 10 15 11 16 11 17 18 14 20 21 22 1.832 1.8181 1.2534 1.3766 1.3177 1.4161 1.0327 1.4201 1.4279 1.4671 1.4073 1.4048 1.0944 1.4074 1.0921 1.4118 1.0932 1.1058 1.5285 1.1058 1.0993 1.1058 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 4 13 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 2 2 9 4 4 6 3 3 5 13 13 13 20 20 21 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 19 19 8 12 12 6 9 9 10 15 15 11 16 16 11 17 17 9 10 10 6 18 18 5 14 14 20 21 22 21 22 22 117.7136 120.9067 120.6193 118.4739 116.8413 122.358 120.8007 120.4051 116.7024 122.8926 121.8279 117.3559 120.8162 117.8288 120.9384 121.2327 118.7018 120.8148 120.4833 118.674 119.4184 121.9076 119.7113 123.0764 117.212 123.2552 124.3423 112.4025 111.4667 108.337 111.4238 108.6955 108.1582 108.6897 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 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 12 12 5 5 4 4 19 19 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 15 15 7 7 16 16 8 8 17 17 3 3 3 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 5 5 12 12 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 13 19 6 18 3 14 3 14 1 9 1 9 10 15 10 15 4 18 4 18 11 16 11 16 11 17 11 17 2 10 2 10 2 9 2 9 20 21 22 20 21 -179.9232 0.0749 -180.1638 0.0487 0.0104 179.9901 180.0122 -0.008 179.9628 -0.0022 -0.0394 179.9957 -0.0075 -179.983 179.9946 0.0191 180.0521 -0.1481 0.0499 -180.1504 -179.9618 0.0306 0.0044 -180.0033 0.0145 -179.9937 -180.0108 -0.0191 180.0016 0.003 0.0093 -179.9894 179.9892 -0.0122 -0.0026 179.996 -119.7825 -0.232 119.2854 60.238 179.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.0150999999999 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357142 0.000000 6.971601 8.766865 0.000000 4.272034 6.714260 2.749625 0.000000 5.077370 8.066214 2.325993 1.365022 0.000000 2.719472 4.520034 4.953921 2.383231 3.650326 0.000000 1.725044 3.977634 6.273156 3.631916 4.784366 1.406385 0.000000 4.013070 3.989259 4.880333 2.859950 4.209715 1.409006 2.414511 0.000000 2.676217 2.690390 7.306493 4.809976 6.053712 2.452858 1.396405 2.813252 0.000000 4.513818 2.696020 6.130942 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97440 1.00973 1.08758 0.92707 1.80333 1.78387 1.80184 0.22683 0.22824 0.22751 0.93565 0.69015 0.91056 0.93909 0.54180 0.94863 0.74381 1.22405 0.97435 1.00996 1.08830 0.92470 1.78588 1.80089 1.80220 0.22805 0.22700 0.22755 0.71605 0.90506 0.91440 0.57642 0.89104 0.95786 1.13246 0.85921 0.97898 0.82088 1.32995 1.07589 1.00153 0.42191 0.19992 0.34318 1.15985 0.83016 0.90171 0.75255 0.85389 1.15496 0.87341 -0.07643 0.22550 0.25620 1.15924 0.83108 0.83631 0.72452 0.91671 0.98971 1.17655 0.09279 0.19387 0.46429 1.17431 0.81392 0.75666 0.38001 0.90210 0.91742 0.80654 -0.17884 -0.27705 0.18045 1.17435 0.81384 0.74639 0.68557 0.96342 0.79311 0.84505 0.09954 -0.05057 0.25177 1.17438 0.81400 0.75702 0.54956 0.94681 0.91804 0.75200 0.12177 0.07815 0.21481 1.17432 0.81404 0.74966 0.49655 0.92570 0.91387 0.80220 0.09178 0.03307 0.21264 1.17434 0.81407 0.75201 0.50747 0.90837 0.94348 0.78296 -0.04150 0.16019 0.22146 1.17438 0.81399 0.75768 0.59200 0.82136 0.93945 0.83681 -0.04851 -0.00087 0.24194 1.17430 0.81415 0.76089 0.50396 0.88897 0.92341 0.80904 0.03619 0.22470 0.23659 1.17453 0.81419 0.80020 0.18804 0.89240 0.86272 0.74127 0.07444 0.05099 0.14200 1.17415 0.81431 0.72529 0.71600 0.89022 0.93715 0.93179 0.17259 0.23921 0.20946 0.50839 0.20829 0.50883 0.21307 0.51236 0.22674 0.51176 0.25728 0.49583 0.21628 0.50712 0.25004 0.50314 0.23022 0.50685 0.24875 -2.1553 3.6780 -1.4120 4.4908 -85.7023 -94.5185 -96.6734 -14.2216 3.3901 1.4332 6.5958 -2.2204 -4.3754 -14.2216 3.3901 1.4332 -217.5352 -39.3175 -25.5822 -28.6733 52.9807 -14.8326 -45.2778 -11.4961 -15.5031 -1.4717 -5430.5107 -1193.0804 -140.9835 -18.3838 16.1832 12.8959 -26.2057 -19.1510 -36.4531 -1211.4734 -1001.3638 -230.6533 13.4850 2.5925 26.4382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531480 0.000000 7.261898 9.072240 0.000000 4.466831 6.864293 2.813665 0.000000 5.204256 8.218633 2.350142 1.376578 0.000000 2.829484 4.654044 5.089709 2.409388 3.663884 0.000000 1.831966 4.085081 6.470590 3.713527 4.835830 1.420065 0.000000 4.134967 4.099524 5.002199 2.852597 4.229156 1.427945 2.426268 0.000000 2.766492 2.782392 7.529144 4.892704 6.115895 2.483457 1.407276 2.830563 0.000000 4.642173 2.796461 6.284629 4.257310 5.633837 2.475507 2.810927 1.404768 2.464610 0.000000 4.079084 1.818097 7.422183 5.080761 6.421700 2.835954 2.410463 2.423114 1.407380 1.411802 0.000000 3.150941 6.121158 4.126590 1.317684 2.306159 1.467147 2.529674 2.517352 3.831372 3.814120 4.303061 0.000000 6.609132 9.198535 1.253432 2.429591 1.416110 4.838953 6.115424 5.107407 7.322134 6.483909 7.451950 3.612823 0.000000 7.466769 10.606861 2.463569 3.748496 2.447787 6.107304 7.273118 6.546035 8.563646 7.939893 8.829139 4.746174 1.528532 0.000000 4.990055 4.974786 4.115102 2.488933 3.800488 2.161729 3.410136 1.094435 3.924777 2.178616 3.425291 2.697550 4.420907 5.923832 0.000000 2.878338 2.921848 8.554592 5.857582 7.014789 3.469948 2.180241 3.922681 1.092118 3.456076 2.183434 4.708950 8.276890 9.453348 5.016867 0.000000 5.735095 2.930464 6.554148 4.913829 6.272673 3.466675 3.904049 2.177532 3.451245 1.093151 2.180360 4.693689 6.944566 8.449191 2.525415 4.355248 0.000000 2.644370 6.704636 4.762796 2.133000 2.577980 2.204370 2.741395 3.492243 4.146420 4.677206 4.913428 1.105846 3.992564 4.831794 3.792117 4.836725 5.636908 0.000000 4.941267 8.645961 3.250254 2.099930 1.032741 3.995195 4.949734 4.834310 6.315640 6.217737 6.828488 2.530670 2.113390 2.541763 4.587248 7.108407 6.965915 2.334200 0.000000 7.408428 10.855554 3.187369 4.062576 2.747857 6.303665 7.377114 6.866464 8.701101 8.260225 9.064363 4.905290 2.190036 1.105778 6.332784 9.539102 8.831957 4.841911 2.583300 0.000000 8.503326 11.338530 2.581487 4.559472 3.370866 6.963418 8.197829 7.242505 9.442445 8.607332 9.596950 5.671009 2.145228 1.099257 6.503250 10.372545 9.010101 5.859873 3.612877 1.791749 0.000000 7.411828 10.854290 3.184347 4.064431 2.750597 6.304750 7.378524 6.865976 8.701595 8.259098 9.063746 4.907963 2.189493 1.105771 6.331892 9.539876 8.830043 4.845280 2.588659 1.790973 1.791677 0.000000 0.9716207 0.2093719 0.1724436 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= 164 165 165 165 165 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 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= 5886 NPrTT= 29236 LenC2= 4993 LenP2D= 16222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.06D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1451.40199609503 -1451.29663542263 0.105360672400 -1451.60749188870 -0.310856466070 -1451.63380156370 -0.026309674996 -1451.70176333845 -0.067961774755 -1451.70500724108 -0.003243902631 -1451.70572201449 -0.000714773409 -1451.70580852184 -0.000086507350 -1451.70582790596 -0.000019384122 -1451.70590680953 -0.000078903563 -1451.70590634326 0.000000466261 -1451.70590696093 -0.000000617671 -1451.70590711875 -0.000000157811 -1451.70590717058 -0.000000051831 -1451.70590717292 -0.000000002344 -1451.70590717322 -0.000000000297 -1451.70590717324 -0.000000000024 -1451.70590717324 0.000000000001 -1451.70590717 18 1.447421218476e+03 -5.391546382735e+03 1.509639142178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47952670e-01 1.44704985e+00 -5.55523124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005428847 0.047049125 0.006810146 0.042631289 -0.016508835 0.002614798 0.010776876 -0.069722189 0.014659373 -0.000434668 -0.003195407 -0.000945936 -0.007209665 -0.008789268 0.001857067 -0.012837170 0.005157483 -0.001985533 0.007401597 -0.028208600 -0.005999125 -0.005747371 -0.009888562 -0.000735128 0.003230615 0.003000214 0.000665091 -0.004365787 -0.008562296 -0.001047800 -0.020964683 0.009416079 -0.001076844 0.010549593 -0.004376854 0.000763322 0.000640689 0.068614491 -0.015293231 -0.019391100 -0.000397282 0.001357287 -0.000314907 0.002919660 0.000290973 0.000619335 0.000514131 0.000290190 0.000986816 -0.001573888 -0.000376256 -0.005200956 0.003691934 0.001262516 -0.002157584 0.003888704 -0.000973100 0.001750869 0.003047339 -0.004622722 0.003365306 -0.000606036 -0.000097663 0.002099754 0.004530058 0.002582574 0.069722189 0.016135176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1451.72205399962 -1451.72218090155 -0.000126901936 -1451.72217648517 0.000004416382 -1451.72218223550 -0.000005750327 -1451.72225406903 -0.000071833529 -1451.72225398943 0.000000079598 -1451.72225411088 -0.000000121450 -1451.72225425504 -0.000000144164 -1451.72225430912 -0.000000054072 -1451.72225430926 -0.000000000142 -1451.72225430933 -0.000000000068 -1451.72225430935 -0.000000000025 -1451.72225431 12 1.446646399215e+03 -5.353443412176e+03 1.490951985877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.723285 -100.716912 -18.752029 -14.079643 -14.061128 -10.021063 -9.991172 -9.987118 -9.961616 -9.952126 -9.942992 -9.935720 -9.933201 -9.917427 -9.202270 -9.195891 -7.027965 -7.021733 -7.014270 -7.014069 -7.007958 -7.007452 -0.980336 -0.936312 -0.841047 -0.807727 -0.796999 -0.764039 -0.710518 -0.695072 -0.676997 -0.607717 -0.580187 -0.560787 -0.546753 -0.506255 -0.476288 -0.446286 -0.434208 -0.427395 -0.425458 -0.407328 -0.405160 -0.389397 -0.376098 -0.371599 -0.359255 -0.353030 -0.343242 -0.331218 -0.318359 -0.293638 -0.291877 -0.281427 -0.258472 -0.251088 -0.245379 -0.216216 -0.211206 -0.104779 -0.065700 -0.049026 -0.038027 -0.014768 -0.008367 0.028943 0.075339 0.082597 0.094874 0.109589 0.118390 0.131651 0.135739 0.147901 0.153823 0.166917 0.177503 0.184836 0.189553 0.222653 0.238549 0.239652 0.246213 0.254175 0.272620 0.277127 0.279530 0.293850 0.312517 0.313953 0.318379 0.334098 0.340811 0.346535 0.358369 0.364781 0.371332 0.379334 0.379679 0.390063 0.396786 0.405048 0.410041 0.443917 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|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 1.22402 0.97472 1.01013 1.08855 0.93254 1.80300 1.78198 1.80247 0.22718 0.22897 0.22780 0.92727 0.65845 0.91462 0.95910 0.57384 0.97642 0.74384 1.22401 0.97468 1.01026 1.09021 0.92809 1.78421 1.80084 1.80237 0.22866 0.22732 0.22782 0.68838 0.90056 0.91319 0.60316 0.91480 0.97440 1.13255 0.85915 0.98088 0.84634 1.33267 1.04109 0.99546 0.44502 0.20956 0.36466 1.15988 0.83013 0.90150 0.77042 0.84485 1.16937 0.85241 -0.06465 0.22517 0.25874 1.15924 0.83108 0.83804 0.71653 0.91987 0.97789 1.18299 0.08855 0.17673 0.47359 1.17434 0.81394 0.75696 0.40170 0.90210 0.91171 0.80021 -0.18214 -0.33964 0.20782 1.17449 0.81384 0.74275 0.73277 0.95072 0.74412 0.83381 0.07552 -0.04756 0.26237 1.17439 0.81401 0.75666 0.56620 0.94923 0.91601 0.74103 0.11950 0.09132 0.21559 1.17434 0.81406 0.75204 0.51074 0.92601 0.91444 0.78967 0.08779 0.03106 0.21599 1.17437 0.81409 0.75300 0.52343 0.90180 0.94780 0.77119 -0.04788 0.14998 0.22964 1.17451 0.81399 0.75373 0.63290 0.78184 0.92623 0.82220 -0.04012 -0.02491 0.25047 1.17432 0.81413 0.76243 0.51243 0.89000 0.92588 0.79593 0.03320 0.22486 0.23748 1.17459 0.81424 0.79934 0.21405 0.87653 0.86056 0.72806 0.07953 0.04146 0.15955 1.17418 0.81432 0.72516 0.72136 0.88577 0.92945 0.92634 0.17778 0.23040 0.20222 0.50739 0.19568 0.50681 0.20984 0.51012 0.22638 0.50937 0.25974 0.49364 0.21472 0.50450 0.25674 0.50442 0.22462 0.50447 0.25642 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 Cl O N N C C C C C C C C C H H H H H H H H -0.054877 -0.036805 -0.207382 0.052179 -0.364501 0.552995 -0.282834 -0.343950 -0.216157 -0.217419 -0.090830 -0.370666 0.252083 -0.786986 0.296931 0.283349 0.263507 0.230895 0.291645 0.238756 0.270962 0.239105 0.00000 -7.42695320e-01 1.50362740e+00 5.13960449e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8877 3.8218 0.1306 4.2646 -89.5896 -96.1822 -97.3232 -16.5837 -0.5679 0.0311 4.7754 -1.8172 -2.9582 -16.5837 -0.5679 0.0311 -214.0282 -41.8880 -2.0702 -26.3795 64.1260 1.8665 -48.6977 -12.5956 -0.8120 0.8313 -5778.1059 -1274.8221 -108.9417 -68.0678 -7.0137 -19.5117 -18.3447 -2.7085 -20.2175 -1286.0996 -1042.8641 -240.5996 -7.9746 -3.6611 21.7077 0 -1451.7222543 9.25E-9 6.285E-5 3.5503666,-1.351023,-2.1993436,-12.3295823,-0.4222492,0.0231481 C01 [X(C9H8Cl2N2O1)] -0.7426953 1.5036274 0.051396 @ 0.000026810 -0.000019354 -0.000006271 -0.000085842 0.000032607 -0.000000834 0.000032533 0.000004606 -0.000000190 -0.000016515 0.000002853 0.000025768 0.000099022 0.000031910 -0.000061902 -0.000003086 -0.000058606 -0.000089424 0.000043250 0.000165760 -0.000016411 -0.000002072 -0.000022365 -0.000039860 -0.000126373 -0.000100885 0.000003270 -0.000122343 0.000032204 0.000021543 0.000260837 -0.000009375 -0.000001732 -0.000030706 -0.000050917 0.000234600 -0.000071134 -0.000071088 -0.000028458 -0.000041194 -0.000014599 0.000003823 -0.000000287 0.000008224 0.000014901 0.000013949 0.000027809 0.000001847 0.000005782 -0.000014328 -0.000005895 -0.000015922 0.000005535 -0.000070599 -0.000017518 0.000017193 0.000002743 0.000024635 0.000005634 -0.000008625 0.000011359 0.000011538 0.000007079 0.000014816 0.000015645 0.000014629 223.0150999999999 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213282 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.0150999999999 0 1 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27273.inp" -scrdir="/scratch/" chk=000213282-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 000213282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000271 0.000065 0.011962 0.003046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.520893e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.1227707806 172 392 172 59 59 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 0 223.0150999999999 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531480 0.000000 7.261898 9.072239 0.000000 4.466830 6.864292 2.813665 0.000000 5.204256 8.218633 2.350143 1.376579 0.000000 2.829484 4.654044 5.089708 2.409388 3.663884 0.000000 1.831966 4.085081 6.470589 3.713526 4.835830 1.420064 0.000000 4.134967 4.099525 5.002198 2.852597 4.229156 1.427946 2.426268 0.000000 2.766492 2.782392 7.529145 4.892704 6.115896 2.483457 1.407277 2.830564 0.000000 4.642172 2.796461 6.284628 4.257310 5.633837 2.475508 2.810927 1.404768 2.464611 0.000000 4.079084 1.818097 7.422184 5.080761 6.421701 2.835955 2.410463 2.423115 1.407380 1.411803 0.000000 3.150941 6.121158 4.126589 1.317683 2.306159 1.467147 2.529674 2.517352 3.831372 3.814120 4.303062 0.000000 6.609131 9.198535 1.253432 2.429590 1.416110 4.838952 6.115424 5.107406 7.322134 6.483908 7.451950 3.612822 0.000000 7.466769 10.606861 2.463569 3.748496 2.447787 6.107304 7.273117 6.546035 8.563646 7.939893 8.829139 4.746174 1.528533 0.000000 4.990055 4.974786 4.115102 2.488934 3.800489 2.161729 3.410136 1.094434 3.924777 2.178615 3.425291 2.697550 4.420906 5.923833 0.000000 2.878338 2.921848 8.554592 5.857582 7.014789 3.469947 2.180241 3.922681 1.092117 3.456076 2.183433 4.708950 8.276889 9.453349 5.016867 0.000000 5.735095 2.930465 6.554147 4.913828 6.272673 3.466676 3.904050 2.177532 3.451246 1.093151 2.180360 4.693689 6.944565 8.449191 2.525414 4.355247 0.000000 2.644370 6.704636 4.762795 2.133000 2.577980 2.204370 2.741395 3.492243 4.146420 4.677206 4.913429 1.105846 3.992563 4.831793 3.792117 4.836726 5.636908 0.000000 4.941267 8.645961 3.250254 2.099929 1.032741 3.995195 4.949734 4.834310 6.315640 6.217736 6.828488 2.530670 2.113390 2.541763 4.587249 7.108408 6.965914 2.334200 0.000000 7.408428 10.855554 3.187369 4.062577 2.747856 6.303665 7.377114 6.866463 8.701102 8.260224 9.064364 4.905290 2.190036 1.105778 6.332784 9.539102 8.831957 4.841911 2.583300 0.000000 8.503326 11.338530 2.581487 4.559473 3.370866 6.963418 8.197829 7.242504 9.442446 8.607332 9.596950 5.671009 2.145229 1.099257 6.503251 10.372545 9.010100 5.859873 3.612877 1.791749 0.000000 7.411828 10.854290 3.184348 4.064432 2.750596 6.304750 7.378524 6.865976 8.701596 8.259098 9.063746 4.907963 2.189493 1.105770 6.331892 9.539877 8.830043 4.845279 2.588659 1.790973 1.791677 0.000000 C9H8Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:14,8,10,9,12,13,6,11,7,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:22ClClO1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s1s6;s6;s7;s8;s2s9s10;s4s6;s3s5;s13;s8;s9;s10;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9716208 0.2093719 0.1724436 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= 5886 NPrTT= 29236 LenC2= 4993 LenP2D= 16222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.06D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1451.43228772328 -1450.70568961974 0.726598103540 -1451.27051782442 -0.564828204672 -1451.63512301595 -0.364605191535 -1451.66736000646 -0.032236990513 -1451.71812660373 -0.050766597267 -1451.72143745720 -0.003310853466 -1451.72210764581 -0.000670188615 -1451.72218880441 -0.000081158592 -1451.72219281300 -0.000004008600 -1451.72219566707 -0.000002854063 -1451.72226898560 -0.000073318532 -1451.72226874773 0.000000237873 -1451.72226891521 -0.000000167487 -1451.72226920526 -0.000000290041 -1451.72226923542 -0.000000030161 -1451.72226923820 -0.000000002787 -1451.72226923826 -0.000000000054 -1451.72226923825 0.000000000005 -1451.72226924 19 1.446646306011e+03 -5.353443159359e+03 1.490951813329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280450. 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= 14878 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= 9.66D-15 1.45D-09 XBig12= 8.20D+02 2.53D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.66D-15 1.45D-09 XBig12= 2.28D+02 2.72D+00. 66 vectors produced by pass 2 Test12= 9.66D-15 1.45D-09 XBig12= 1.32D+00 1.61D-01. 66 vectors produced by pass 3 Test12= 9.66D-15 1.45D-09 XBig12= 1.62D-03 4.37D-03. 58 vectors produced by pass 4 Test12= 9.66D-15 1.45D-09 XBig12= 3.79D-07 5.85D-05. 15 vectors produced by pass 5 Test12= 9.66D-15 1.45D-09 XBig12= 6.81D-11 8.56D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.45D-09 XBig12= 9.86D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.590 -4.280 148.055 0.012 0.030 55.252 491.299 13.969 315.918 0.090 0.087 80.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.100S 2017-11-17T08:13:25.000+01:00 -100.72329 -100.71691 -18.75203 -14.07964 -14.06113 -10.02106 -9.99117 -9.98712 -9.96162 -9.95213 -9.94300 -9.93573 -9.93321 -9.91743 -9.20228 -9.19589 -7.02797 -7.02173 -7.01428 -7.01408 -7.00796 -7.00745 -0.98033 -0.93631 -0.84105 -0.80773 -0.79700 -0.76404 -0.71052 -0.69507 -0.67700 -0.60772 -0.58019 -0.56079 -0.54675 -0.50626 -0.47629 -0.44629 -0.43421 -0.42740 -0.42546 -0.40733 -0.40516 -0.38940 -0.37610 -0.37160 -0.35925 -0.35303 -0.34325 -0.33122 -0.31836 -0.29364 -0.29188 -0.28143 -0.25847 -0.25109 -0.24538 -0.21622 -0.21121 -0.10478 -0.06570 -0.04903 -0.03803 -0.01477 -0.00837 0.02894 0.07534 0.08259 0.09487 0.10958 0.11839 0.13165 0.13574 0.14790 0.15382 0.16692 0.17751 0.18484 0.18956 0.22265 0.23855 0.23965 0.24619 0.25417 0.27262 0.27710 0.27953 0.29384 0.31252 0.31394 0.31838 0.33408 0.34081 0.34653 0.35837 0.36478 0.37133 0.37933 0.37967 0.39006 0.39672 0.40505 0.41005 0.44391 0.47569 0.49114 0.49639 0.50709 0.50886 0.54536 0.54806 0.57137 0.57975 0.59280 0.60821 0.62905 0.63619 0.64905 0.66756 0.67865 0.69082 0.69130 0.73609 0.74477 0.76033 0.79035 0.80782 0.81208 0.84375 0.86103 0.88581 0.91760 0.95678 0.97019 0.97936 1.01083 1.02981 1.03539 1.04323 1.09684 1.10198 1.16045 1.18573 1.21078 1.23167 1.26925 1.31414 1.41917 1.49395 1.63160 5.85520 5.86567 5.88768 5.89401 5.89778 5.91596 8.76122 8.84042 22.23425 22.37746 22.47872 22.55098 22.56533 22.59217 22.64280 22.67670 22.75276 31.39004 31.50657 41.52332 217.65612 217.75062 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 Cl O N N C C C C C C C C C H H H H H H H H -0.054893 -0.036801 -0.207400 0.052186 -0.364490 0.552968 -0.282769 -0.343980 -0.216169 -0.217429 -0.090825 -0.370675 0.252115 -0.787003 0.296930 0.283353 0.263513 0.230889 0.291646 0.238760 0.270967 0.239108 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 Cl Cl O N N C C C C C C C C C -0.054893 -0.036801 -0.207400 0.052186 -0.072845 0.552968 -0.282769 -0.047050 0.067184 0.046084 -0.090825 -0.139786 0.252115 -0.038167 0.00000 -7.92050585e-01 1.47900841e+00 2.92022831e-03 2.72590139e+02 -4.28008895e+00 1.48054523e+02 1.19857947e-02 3.03764667e-02 5.52519956e+01 -86.7702 -4.0408 0.0014 0.0023 0.0028 3.7908 7.0209 43.8378 47.7843 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 -86.7514 43.8312 47.7817 54.4603 108.0474 163.2061 165.0121 176.8027 193.1513 235.6591 248.8045 331.4860 366.5134 371.8028 396.7158 450.0886 458.8917 523.5797 550.4037 570.8731 635.2762 638.2773 653.2187 716.1823 724.9385 835.2691 841.5417 864.5331 940.2434 946.0262 960.3382 987.9663 1020.3205 1030.7211 1079.7649 1099.4815 1139.1701 1207.9532 1226.4338 1271.7321 1324.2083 1359.3038 1375.5382 1392.4927 1446.4710 1457.5509 1467.7217 1504.8057 1548.7692 1580.1061 1594.0293 1660.6290 2988.9042 3014.2089 3074.3873 3136.4826 3158.2528 3180.8880 3187.0846 3365.7911 1.0632 6.6779 4.7333 7.3091 4.8952 5.7628 15.0688 9.0693 4.1160 6.8370 3.7323 7.3664 4.7302 12.7466 4.7235 5.5928 3.5597 5.4135 3.9269 3.2283 1.1969 5.9293 6.5371 3.9774 7.7423 5.0980 1.3538 1.4009 1.5152 1.9162 4.3597 1.3578 3.9505 1.6700 2.3492 5.6079 1.4090 2.7218 1.6885 1.5354 1.8855 2.8915 1.2319 5.3287 1.2063 2.0593 1.0470 1.7764 8.4515 6.0544 7.1218 7.3136 1.0383 1.0877 1.0984 1.0979 1.0895 1.0965 1.0938 1.0755 0.0047 0.0076 0.0064 0.0128 0.0337 0.0904 0.2417 0.1670 0.0905 0.2237 0.1361 0.4769 0.3744 1.0382 0.4380 0.6675 0.4417 0.8744 0.7009 0.6199 0.2846 1.4232 1.6434 1.2020 2.3973 2.0956 0.5649 0.6169 0.7892 1.0104 2.3690 0.7808 2.4231 1.0453 1.6137 3.9942 1.0773 2.3400 1.4964 1.4631 1.9480 3.1478 1.3733 6.0877 1.4870 2.5776 1.3289 2.3700 11.9442 8.9062 10.6619 11.8831 5.4650 5.8225 6.1166 6.3636 6.4026 6.5367 6.5459 7.1782 0.0908 10.0879 6.5624 5.5828 0.3533 0.0723 0.2298 3.5675 6.3762 0.7519 18.0974 7.9506 1.8261 5.5526 13.1638 5.1081 7.7187 1.1435 2.7586 9.5080 84.0498 26.2791 6.4957 0.1764 44.4747 20.9775 31.2088 19.6171 37.7477 19.0082 26.4180 3.8234 72.8280 7.7732 79.2006 67.2632 19.8462 348.4440 134.5847 12.8031 37.3848 3.4246 56.7774 24.0642 96.2858 83.8388 21.3922 187.2323 29.7222 20.0174 79.3674 239.7699 6.1150 40.0067 14.8769 8.4426 0.2895 1.6196 0.5370 5.9866 17 17 8 7 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