Gaussian 09 GINC-KIMIK2020 CBGUSER 000241749 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.96959999999996 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13829.inp" -scrdir="/scratch/" chk=000241749.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 5 6 4 7 5 6 10 11 12 13 14 8 15 16 9 17 18 19 1.7891 1.7828 1.4393 1.4558 1.5306 1.5312 1.1177 1.106 1.1106 1.1121 1.1052 1.4982 1.1071 1.1046 1.33 1.0947 1.081 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 1 1 1 4 4 11 2 2 2 4 4 13 3 3 3 8 8 15 7 7 9 8 8 18 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 5 6 10 6 10 10 4 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 9 17 17 18 19 19 115.1881 110.5201 102.601 109.0756 112.5172 111.6275 110.1034 109.2343 107.8593 108.0126 112.611 110.8642 108.112 110.6192 107.4757 108.0572 109.8511 111.8305 108.8821 104.1016 107.3423 110.3578 112.2728 112.8481 109.6536 123.1231 113.9429 122.9328 122.963 124.1545 112.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 15 15 16 16 7 7 17 17 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 5 6 10 8 15 16 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 9 17 9 17 9 17 18 19 18 19 71.382 -168.4414 -51.6999 157.3907 -83.4099 36.0423 -87.3894 152.7975 31.5233 158.5735 38.7603 -82.5138 34.197 -85.6162 153.1097 -80.2228 38.2646 159.2803 38.5609 157.0483 -81.936 163.7735 -77.7391 43.2766 -176.9348 3.4559 67.2793 -112.33 -57.2598 123.1309 -179.5652 0.2665 0.0093 179.8411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3159 LenP2D= 10473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.60D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00218 0.00386 0.00678 0.01100 0.01823 0.03052 0.03296 0.04276 0.04948 0.05165 0.05591 0.05621 0.06019 0.06959 0.07419 0.07733 0.11210 0.13611 0.14103 0.15167 0.15997 0.16026 0.16037 0.16064 0.16181 0.17897 0.19393 0.20768 0.22243 0.22341 0.22690 0.24743 0.27291 0.29497 0.30791 0.31391 0.31931 0.32420 0.32708 0.32999 0.33029 0.33116 0.33305 0.34035 0.34432 0.35921 0.36419 0.38026 0.46288 0.59956 RFO step: Lambda=-8.32851282D-08. 1 2 3 0.00265268 0.00000706 0.00000000 0.00000247 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58086 3.57218 2.76123 2.80406 2.91342 2.89475 2.10959 2.07866 2.07587 2.07607 2.07891 2.84656 2.09728 2.09831 2.56110 2.07619 2.06984 2.07334 2.01368 1.99033 1.84904 1.91876 1.94762 1.89813 1.85503 1.94801 1.82856 1.85669 1.95529 1.94090 1.92898 1.96342 1.84391 1.83599 1.92142 1.94811 1.94730 1.86499 1.90862 1.92644 1.93322 1.94744 1.88329 2.17147 2.00799 2.10341 2.11910 2.12632 2.03775 1.23915 -2.89514 -0.89767 2.97213 -1.21772 0.85155 -1.53776 2.70102 0.53265 2.65110 0.60669 -1.56168 0.61032 -1.43409 2.68073 -1.30863 0.74278 2.91529 0.86701 2.91842 -1.19225 2.93374 -1.29803 0.87448 -2.34400 0.82504 1.86174 -1.25241 -0.23676 2.93228 -3.09734 0.03931 0.01539 -3.13114 0.00002 -0.00002 -0.00010 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00006 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00005 0.00000 -0.00005 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00009 -0.00003 0.00014 -0.00004 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00007 -0.00002 0.00001 0.00006 0.00001 0.00033 -0.00016 0.00008 0.00011 -0.00009 0.00004 0.00003 0.00002 0.00007 0.00002 0.00010 -0.00018 -0.00002 0.00003 0.00005 0.00000 -0.00004 0.00005 -0.00009 -0.00007 -0.00020 0.00003 0.00014 0.00001 0.00009 0.00004 -0.00013 0.00008 0.00010 0.00010 -0.00020 0.00236 0.00221 0.00234 -0.00324 -0.00323 -0.00322 0.00149 0.00132 0.00141 0.00156 0.00139 0.00148 0.00155 0.00139 0.00147 -0.00044 -0.00038 -0.00049 -0.00063 -0.00058 -0.00069 -0.00061 -0.00056 -0.00067 -0.00022 -0.00006 -0.00001 0.00015 -0.00022 -0.00006 0.00028 -0.00017 0.00010 -0.00034 0.00005 -0.00007 -0.00029 0.00005 0.00006 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00004 -0.00005 0.00002 -0.00004 0.00000 -0.00002 0.00006 0.00006 -0.00009 0.00017 0.00019 -0.00003 -0.00019 -0.00003 -0.00012 -0.00008 0.00000 0.00001 -0.00001 0.00019 0.00020 -0.00013 -0.00001 -0.00010 -0.00001 0.00005 0.00000 0.00006 -0.00008 -0.00007 0.00000 0.00009 -0.00013 0.00006 0.00008 0.00022 -0.00002 -0.00019 0.00147 0.00150 0.00164 -0.00045 -0.00050 -0.00040 0.00021 0.00038 0.00013 0.00007 0.00024 -0.00001 0.00025 0.00042 0.00017 0.00082 0.00072 0.00071 0.00080 0.00071 0.00069 0.00053 0.00043 0.00042 0.00046 0.00018 0.00042 0.00014 0.00036 0.00008 -0.00049 0.00035 -0.00020 0.00064 0.00007 0.00002 -0.00032 0.00018 0.00002 0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00006 -0.00006 0.00000 0.00004 0.00006 0.00038 -0.00025 0.00025 0.00030 -0.00012 -0.00015 -0.00001 -0.00010 0.00000 0.00002 0.00011 -0.00019 0.00017 0.00023 -0.00008 -0.00001 -0.00014 0.00004 -0.00004 -0.00006 -0.00014 -0.00005 0.00006 0.00000 0.00018 -0.00009 -0.00007 0.00016 0.00032 0.00008 -0.00039 0.00383 0.00370 0.00398 -0.00369 -0.00372 -0.00362 0.00170 0.00170 0.00153 0.00163 0.00164 0.00147 0.00181 0.00181 0.00164 0.00038 0.00034 0.00021 0.00017 0.00013 0.00000 -0.00008 -0.00012 -0.00025 0.00024 0.00012 0.00041 0.00029 0.00014 0.00002 -0.00021 0.00018 -0.00009 0.00030 3.58093 3.57220 2.76091 2.80425 2.91344 2.89483 2.10958 2.07867 2.07586 2.07608 2.07891 2.84652 2.09726 2.09825 2.56103 2.07619 2.06988 2.07341 2.01407 1.99009 1.84929 1.91906 1.94749 1.89799 1.85503 1.94790 1.82856 1.85671 1.95540 1.94071 1.92915 1.96365 1.84383 1.83599 1.92129 1.94815 1.94726 1.86492 1.90848 1.92639 1.93328 1.94744 1.88347 2.17138 2.00792 2.10357 2.11942 2.12640 2.03736 1.24298 -2.89144 -0.89370 2.96844 -1.22145 0.84793 -1.53606 2.70271 0.53418 2.65273 0.60832 -1.56021 0.61213 -1.43228 2.68237 -1.30825 0.74312 2.91551 0.86719 2.91855 -1.19225 2.93366 -1.29816 0.87423 -2.34376 0.82516 1.86214 -1.25212 -0.23662 2.93230 -3.09756 0.03949 0.01530 -3.13084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000020 0.009383 0.002653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.065392e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 5 6 4 7 5 6 10 11 12 13 14 8 15 16 9 17 18 19 1.8949 1.8903 1.4612 1.4838 1.5417 1.5318 1.1163 1.1 1.0985 1.0986 1.1001 1.5063 1.1098 1.1104 1.3553 1.0987 1.0953 1.0972 -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|-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 4 3 3 3 5 5 6 1 1 1 4 4 11 2 2 2 4 4 13 3 3 3 8 8 15 7 7 9 8 8 18 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 5 6 10 6 10 10 4 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 9 17 17 18 19 19 115.3756 114.0377 105.9421 109.937 111.5903 108.7551 106.2856 111.6127 104.769 106.3806 112.0298 111.2051 110.5223 112.4957 105.6485 105.1947 110.0894 111.6185 111.5722 106.8558 109.3561 110.3768 110.7652 111.5799 107.9046 124.4158 115.0492 120.5163 121.4156 121.8293 116.7545 -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|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 7 7 7 4 4 4 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 15 15 16 16 7 7 17 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 5 6 10 8 15 16 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 9 17 9 17 9 17 18 19 18 70.9981 -165.8795 -51.4327 170.2903 -69.7704 48.7901 -88.1072 154.7568 30.5184 151.8966 34.7606 -89.4778 34.9688 -82.1673 153.5944 -74.979 42.5582 167.034 49.6762 167.2134 -68.3108 168.0909 -74.3719 50.1039 -134.3011 47.2714 106.6696 -71.7579 -13.5652 168.0073 -177.4647 2.2524 0.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.724008 0.000000 3.369144 3.174461 0.000000 2.710668 2.728683 1.439318 0.000000 1.789066 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22407 0.97373 1.01184 1.08020 0.92509 1.80130 1.79017 1.79737 0.22731 0.22830 0.22790 0.90608 0.76386 0.85379 0.91761 0.69841 0.84602 0.74381 1.22407 0.97369 1.01195 1.08271 0.91933 1.79948 1.80278 1.78651 0.22764 0.22725 0.22853 0.88156 0.92407 0.71853 0.88299 0.96077 0.60099 1.13235 0.85938 0.94193 0.91117 1.00756 1.18303 1.24206 0.20265 0.37634 0.41201 1.17445 0.81409 0.74815 0.48275 0.77100 0.88232 0.89681 -0.00674 0.01648 0.17231 1.17436 0.81410 0.73143 0.77793 0.94273 0.77954 0.91300 0.24491 0.08120 0.19540 1.17434 0.81407 0.72751 0.80321 0.93093 0.92609 0.78216 0.24734 0.17548 0.08845 1.17438 0.81417 0.75204 0.61617 0.81280 0.84273 0.95404 0.03804 0.10288 0.18169 1.17447 0.81409 0.76654 0.44299 0.91465 0.89841 0.77777 -0.02155 0.13465 0.19757 1.17438 0.81431 0.75322 0.56089 0.94473 0.90324 0.79662 0.13922 0.21373 0.27142 0.50887 0.25502 0.50733 0.20303 0.50050 0.19897 0.50160 0.20705 0.50909 0.23399 0.51318 0.25424 0.51357 0.27407 0.51109 0.23730 0.51922 0.25508 0.52002 0.25872 0.0365 -0.4967 1.7035 1.7748 -66.5197 -70.6858 -69.9224 1.7520 -2.4693 -4.8037 2.5229 -1.6432 -0.8798 1.7520 -2.4693 -4.8037 87.7443 -4.1203 -20.7484 35.3856 7.1412 -2.0206 22.8350 1.9796 -4.8809 15.4564 -1734.6052 -875.4643 -331.2115 -137.3237 -58.3606 -114.4588 -173.8275 -22.1512 -162.6979 -458.3615 -373.2248 -205.7327 -58.9582 -15.6128 -40.0208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.028376 0.000000 3.572883 3.287690 0.000000 2.849502 2.852307 1.461182 0.000000 1.894910 3.135428 2.519362 1.541716 0.000000 4.173474 1.890317 2.389797 1.531835 2.541933 0.000000 3.412911 4.708342 1.483847 2.489015 3.158599 3.759851 0.000000 4.869787 5.474360 2.401474 3.749588 4.531279 4.738308 1.506332 0.000000 5.765788 6.716818 3.576103 4.822577 5.686237 5.805513 2.532486 1.355274 0.000000 2.814534 3.802123 2.119837 1.116346 2.174823 2.133503 2.698828 4.018614 4.851575 0.000000 2.421432 3.077170 3.432493 2.204320 1.099978 2.649966 4.218773 5.587459 6.735438 2.685962 0.000000 2.443659 3.051726 2.626287 2.192889 1.098504 3.051989 3.224280 4.400203 5.662402 3.063693 1.806620 0.000000 4.991246 2.429108 2.498302 2.170152 3.483881 1.098610 3.859940 4.561542 5.500175 2.560363 3.725973 3.921369 0.000000 4.357743 2.423563 3.359913 2.190549 2.879165 1.100114 4.607191 5.704570 6.710478 2.419041 2.591168 3.594276 1.818222 0.000000 2.861262 4.938406 2.127243 2.832528 2.920424 4.233287 1.109831 2.164759 3.177903 3.155487 4.015953 2.782426 4.568836 5.019543 0.000000 3.328617 5.303837 2.140590 2.692402 3.457701 4.010376 1.110379 2.175393 2.694064 2.421824 4.428498 3.824162 4.078100 4.677781 1.795101 0.000000 5.379124 5.208032 2.618721 4.062437 4.758946 4.845695 2.208512 1.098671 2.134484 4.580307 5.783623 4.408314 4.653213 5.897504 2.648411 3.119514 0.000000 6.803642 7.412503 4.443053 5.775417 6.650452 6.644025 3.528985 2.141028 1.095314 5.873737 7.702438 6.532147 6.247633 7.595984 4.108950 3.784852 2.484155 0.000000 5.679097 7.219457 3.970887 4.994528 5.867162 6.066661 2.802851 2.146849 1.097167 4.778363 6.883753 6.016317 5.786273 6.852622 3.444514 2.511392 3.120631 1.866939 0.000000 1.0564613 0.6806020 0.4452620 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3140 LenP2D= 10322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.40D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1229.20641332684 -1229.24522746846 -0.038814141621 -1229.32542753912 -0.080200070659 -1229.33236531269 -0.006937773574 -1229.34044568499 -0.008080372299 -1229.34065367431 -0.000207989322 -1229.34066715954 -0.000013485225 -1229.34077975385 -0.000112594313 -1229.34077911177 0.000000642078 -1229.34077993552 -0.000000823749 -1229.34078002975 -0.000000094226 -1229.34078003162 -0.000000001877 -1229.34078003166 -0.000000000039 -1229.34078003165 0.000000000014 -1229.34078003 14 1.225778063983e+03 -4.130960064091e+03 1.064379215186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43411472e-02 -1.95422928e-01 6.70206522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005412730 0.035510412 0.019353343 -0.019295928 -0.004861953 -0.035983979 0.005314017 -0.008725149 -0.001387255 -0.000800479 -0.011537010 -0.004031897 -0.017398673 -0.016740638 -0.015880749 0.010510084 -0.009810967 0.035233901 -0.001912950 -0.000661130 -0.008890419 -0.012082457 -0.003837096 -0.001766716 0.024404303 0.004452797 0.000177007 -0.005475749 0.000378105 -0.001647309 0.002975699 0.000054841 0.001072588 0.000025562 -0.003717998 0.007238176 -0.003541263 0.007593968 0.001704348 0.000477159 0.002094809 -0.001780475 0.004547483 0.004641214 0.003612441 0.001357427 0.002748594 0.002498586 0.001790592 -0.001171006 -0.001074139 0.007252242 -0.007782857 -0.004495070 -0.003559799 0.011371063 0.006047616 0.035983979 0.011344815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1229.35687826274 -1229.35694458440 -0.000066321653 -1229.35694460436 -0.000000019960 -1229.35706277985 -0.000118175497 -1229.35706176250 0.000001017352 -1229.35706311497 -0.000001352468 -1229.35706311089 0.000000004081 -1229.35706311939 -0.000000008502 -1229.35706311962 -0.000000000226 -1229.35706311962 -0.000000000002 -1229.35706311961 0.000000000010 -1229.35706312 11 1.225203831131e+03 -4.091773380453e+03 1.045158995393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -100.697027 -100.693700 -18.775192 -9.986451 -9.969322 -9.967185 -9.952339 -9.912594 -9.901916 -9.175802 -9.172336 -7.001488 -6.998235 -6.987959 -6.987788 -6.984582 -6.984026 -0.947384 -0.790647 -0.770127 -0.723362 -0.689960 -0.625227 -0.614167 -0.540119 -0.509380 -0.473999 -0.441383 -0.435977 -0.413323 -0.401462 -0.390925 -0.386067 -0.360344 -0.351694 -0.343978 -0.316760 -0.287059 -0.268999 -0.264095 -0.257195 -0.254096 -0.239143 -0.218061 -0.040567 -0.038066 -0.035055 0.054214 0.082322 0.090922 0.099904 0.111565 0.122142 0.129131 0.132664 0.150610 0.159666 0.165461 0.172949 0.193784 0.218932 0.226489 0.255624 0.266230 0.279190 0.282779 0.297581 0.301034 0.317073 0.321399 0.333022 0.347521 0.362306 0.374458 0.382930 0.398692 0.415056 0.457390 0.476840 0.531086 0.560859 0.584996 0.618937 0.633597 0.703268 0.705972 0.720872 0.749411 0.812423 0.824669 0.845778 0.857928 0.882915 0.892689 0.935308 0.974450 0.979510 1.018810 1.034684 1.071461 1.085663 1.106182 1.145396 1.175458 1.217450 1.253794 1.257429 1.344090 1.726126 5.893248 5.897957 5.910471 5.913110 5.926562 5.932011 8.619969 8.717288 22.374479 22.432854 22.553463 22.560820 22.597041 22.677866 41.523162 217.487824 217.596935 137.017100 137.017137 29.117673 15.959930 15.956999 15.957444 15.958860 15.956516 15.957099 21.398181 21.398363 20.479723 20.479635 20.497225 20.497471 20.497251 20.498129 2.435454 2.141757 2.623086 1.853238 2.188324 1.955969 1.714811 1.612369 1.315313 1.300593 1.207885 1.251435 1.165395 1.219896 1.369415 1.378585 1.652922 1.783693 1.668051 1.298572 2.153856 2.321699 2.234769 2.354152 2.343463 1.247057 2.165422 2.411972 1.985485 1.934539 1.828321 1.410566 1.292039 1.382765 1.367444 1.104834 1.301657 1.299169 1.256478 1.438085 1.289853 1.361326 1.355081 1.651636 1.176090 1.449016 1.497290 1.466983 1.395116 1.271759 1.787361 1.561075 1.233545 1.676736 1.728398 1.883446 2.085824 1.998397 1.641560 2.036689 1.923964 2.016414 2.286675 2.918192 2.645259 3.198784 2.763329 3.197850 3.207146 3.095066 3.195846 2.982116 2.890193 2.883770 2.896079 2.966972 3.166759 2.903714 3.120974 3.168208 2.929206 3.222566 2.646391 2.785398 2.844955 2.738878 2.634850 2.705071 2.794123 2.843928 2.843475 5.208897 16.522096 16.530959 16.546967 16.546093 16.523802 16.556854 34.741977 34.785586 57.401446 57.409364 57.397803 57.387308 57.380108 57.394728 105.846826 561.668446 561.788261 1.225203831131D+03 PT981.800S 2018-01-19T05:47:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O C C C C C C H H H H H H H H H H -0.016859 0.003360 -0.268481 0.048388 -0.654602 -0.669573 -0.288934 -0.099589 -0.571764 0.236106 0.289638 0.300527 0.291346 0.256923 0.232585 0.212357 0.251614 0.225695 0.221263 0.00000 -9.96719 -9.95234 -9.91259 -9.90192 -9.17580 -9.17234 -7.00149 -6.99823 -6.98796 -6.98779 -6.98458 -6.98403 -0.94738 -0.79065 -0.77013 -0.72336 -0.68996 -0.62523 -0.61417 -0.54012 -0.50938 -0.47400 -0.44138 -0.43598 -0.41332 -0.40146 -0.39093 -0.38607 -0.36034 -0.35169 -0.34398 -0.31676 -0.28706 -0.26900 -0.26410 -0.25719 -0.25410 -0.23914 -0.21806 -0.04057 -0.03807 -0.03505 0.05421 0.08232 0.09092 0.09990 0.11156 0.12214 0.12913 0.13266 0.15061 0.15967 0.16546 0.17295 0.19378 0.21893 0.22649 0.25562 0.26623 0.27919 0.28278 0.29758 0.30103 0.31707 0.32140 0.33302 0.34752 0.36231 0.37446 0.38293 0.39869 0.41506 0.45739 0.47684 0.53109 0.56086 0.58500 0.61894 0.63360 0.70327 0.70597 0.72087 0.74941 0.81242 0.82467 0.84578 0.85793 0.88292 0.89269 0.93531 0.97445 0.97951 1.01881 1.03468 1.07146 1.08566 1.10618 1.14540 1.17546 1.21745 1.25379 1.25743 1.34409 1.72613 5.89325 5.89796 5.91047 5.91311 5.92656 5.93201 8.61997 8.71729 22.37448 22.43285 22.55346 22.56082 22.59704 22.67787 41.52316 217.48782 217.59694 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 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 -100.69703 -100.69370 -18.77519 -9.98645 -9.96932 -9.96719 -9.95234 -9.91259 -9.90192 -9.17580 -9.17234 -7.00149 -6.99823 -6.98796 -6.98779 -6.98458 -6.98403 -0.94738 -0.79065 -0.77013 -0.72336 -0.68996 -0.62523 -0.61417 -0.54012 -0.50938 -0.47400 -0.44138 -0.43598 -0.41332 -0.40146 -0.39093 -0.38607 -0.36034 -0.35169 -0.34398 -0.31676 -0.28706 -0.26900 -0.26410 -0.25719 -0.25410 -0.23914 -0.21806 -0.04057 -0.03807 -0.03505 0.05421 0.08232 0.09092 0.09990 0.11156 0.12214 0.12913 0.13266 0.15061 0.15967 0.16546 0.17295 0.19378 0.21893 0.22649 0.25562 0.26623 0.27919 0.28278 0.29758 0.30103 0.31707 0.32140 0.33302 0.34752 0.36231 0.37446 0.38293 0.39869 0.41506 0.45739 0.47684 0.53109 0.56086 0.58500 0.61894 0.63360 0.70327 0.70597 0.72087 0.74941 0.81242 0.82467 0.84578 0.85793 0.88292 0.89269 0.93531 0.97445 0.97951 1.01881 1.03468 1.07146 1.08566 1.10618 1.14540 1.17546 1.21745 1.25379 1.25743 1.34409 1.72613 5.89325 5.89796 5.91047 5.91311 5.92656 5.93201 8.61997 8.71729 22.37448 22.43285 22.55346 22.56082 22.59704 22.67787 41.52316 217.48782 217.59694 0.39718 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00044 -0.00120 0.00000 0.00004 0.00000 0.00000 0.00000 0.00096 0.01591 0.02353 0.00821 0.01281 -0.01595 0.00070 0.00370 0.00155 -0.00079 0.00332 0.00533 -0.00064 -0.00089 -0.00209 0.00220 -0.00277 -0.00431 -0.00060 -0.00061 0.00039 -0.00004 0.00012 -0.00004 -0.00003 0.00029 -0.00016 -0.00679 -0.00619 -0.00288 0.00105 0.00238 0.00221 0.00095 -0.00087 0.00025 -0.00067 0.00376 -0.00317 0.00234 -0.00052 -0.00014 0.00061 0.00029 0.00245 -0.00239 0.00269 -0.00094 -0.00250 0.00060 -0.00256 0.00267 0.00101 -0.00137 0.00141 -0.00129 -0.00267 0.00329 0.00236 0.00457 0.00073 0.00292 -0.01141 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0.15781 -0.09670 -0.63486 -0.19824 -0.22708 -0.74308 -1.32204 -0.04943 -0.18992 -0.47009 -0.15767 -0.77918 -0.14370 -0.34200 -1.12487 0.63531 -0.87000 0.48502 -0.99285 0.02826 0.03914 -0.59004 0.52014 1.30773 -1.87426 0.72680 -1.56168 0.09613 0.71562 0.10948 0.11312 0.01192 -0.05820 -0.43737 -0.07318 0.13530 0.31896 0.65563 0.69065 0.15352 -0.16067 0.19408 -0.59157 -0.24463 0.61110 0.67458 0.29573 -0.82752 2.17530 -1.47601 -0.74787 -0.54405 2.35580 0.26082 -0.00650 -0.01753 -0.01456 -0.00644 -0.02908 0.01076 -0.03292 -0.03115 -0.03576 0.00662 0.01989 -0.04708 0.02150 0.07908 0.00714 -0.00684 -0.00620 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22404 0.97400 1.01220 1.08144 0.92924 1.80202 1.78727 1.79817 0.22769 0.22895 0.22817 0.91005 0.72156 0.85972 0.96349 0.68528 0.89058 0.74383 1.22404 0.97400 1.01227 1.08256 0.92860 1.80006 1.80208 1.78521 0.22796 0.22776 0.22910 0.88454 0.90995 0.69586 0.92457 0.97927 0.62445 1.13241 0.85935 0.94535 0.92288 0.99265 1.15958 1.25374 0.21241 0.36924 0.42358 1.17446 0.81411 0.74813 0.48227 0.76660 0.87867 0.89870 -0.02108 0.00254 0.14925 1.17448 0.81409 0.73557 0.78371 0.93785 0.73140 0.91338 0.21896 0.08960 0.21357 1.17445 0.81404 0.73114 0.80879 0.93589 0.91920 0.73389 0.24356 0.16734 0.10269 1.17441 0.81417 0.74939 0.64154 0.82011 0.82672 0.94589 0.05853 0.11075 0.16997 1.17449 0.81416 0.76612 0.44047 0.90402 0.76177 0.90803 -0.02388 0.20592 0.10219 1.17446 0.81431 0.75687 0.57653 0.93319 0.76440 0.90850 0.14438 0.28034 0.21138 0.50769 0.27058 0.50931 0.20588 0.50518 0.19544 0.50630 0.19860 0.50967 0.23113 0.51112 0.26551 0.51313 0.28613 0.51227 0.25059 0.51264 0.26511 0.51259 0.26973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O C C C C C C H H H H H H H H H H -0.067718 -0.056112 -0.271179 0.106354 -0.612610 -0.631005 -0.311495 -0.053297 -0.564346 0.221734 0.284810 0.299376 0.295095 0.259202 0.223376 0.200740 0.237147 0.222248 0.217678 0.00000 1.29206129e-01 -8.68095634e-02 7.26726836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3284 -0.2206 1.8472 1.8891 -65.4730 -75.4690 -67.0468 1.6472 -2.7206 -5.8780 3.8566 -6.1394 2.2828 1.6472 -2.7206 -5.8780 94.5778 6.6471 -17.7340 33.6532 5.8712 0.6663 30.7833 3.8723 -0.5776 15.9408 -1769.2953 -1035.3362 -320.1171 -150.9965 -38.1736 -125.4896 -184.6177 -8.8412 -162.1628 -533.1012 -352.4609 -226.7503 -63.2613 -12.4747 -36.6153 0 -1229.3570631 4.089E-9 4.243E-5 2.867309,-4.5645132,1.6972042,1.2246501,-2.0226838,-4.3701829 C01 [X(C6H10Cl2O1)] 0.1292061 -0.0868096 0.7267268 @ 0.000002269 0.000010858 0.000028729 0.000005767 -0.000007871 0.000015770 -0.000133156 0.000058354 0.000022410 0.000188006 -0.000108688 -0.000008343 -0.000044074 0.000019324 -0.000020593 -0.000053121 0.000008326 -0.000050588 0.000052134 0.000011292 0.000036744 0.000022593 0.000003259 0.000007712 -0.000085253 -0.000003465 -0.000070442 -0.000033505 0.000014276 0.000000582 0.000000935 -0.000000514 0.000011180 0.000008348 -0.000005481 0.000006423 0.000011101 0.000002095 -0.000012667 0.000007270 -0.000006551 -0.000006679 0.000002270 0.000002738 -0.000009417 -0.000001500 -0.000018683 -0.000009462 -0.000015368 0.000011914 -0.000001683 0.000038774 0.000015349 0.000030959 0.000026509 -0.000006534 0.000029363 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000241749 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.96959999999996 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24294.inp" -scrdir="/scratch/" chk=000241749-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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 (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| 0.000140 0.000047 0.051451 0.018071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.963016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.0534986296 126 280 126 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.028375 0.000000 3.572883 3.287690 0.000000 2.849501 2.852307 1.461182 0.000000 1.894909 3.135427 2.519362 1.541716 0.000000 4.173473 1.890317 2.389797 1.531835 2.541933 0.000000 3.412911 4.708342 1.483847 2.489015 3.158599 3.759851 0.000000 4.869788 5.474360 2.401474 3.749589 4.531279 4.738309 1.506332 0.000000 5.765788 6.716818 3.576104 4.822577 5.686238 5.805513 2.532486 1.355274 0.000000 2.814534 3.802123 2.119837 1.116346 2.174823 2.133502 2.698829 4.018614 4.851575 0.000000 2.421432 3.077170 3.432492 2.204320 1.099977 2.649965 4.218772 5.587459 6.735438 2.685962 0.000000 2.443659 3.051725 2.626287 2.192888 1.098504 3.051988 3.224280 4.400204 5.662402 3.063693 1.806620 0.000000 4.991246 2.429109 2.498302 2.170152 3.483882 1.098610 3.859940 4.561542 5.500175 2.560363 3.725972 3.921369 0.000000 4.357743 2.423563 3.359912 2.190549 2.879165 1.100113 4.607191 5.704569 6.710478 2.419041 2.591168 3.594275 1.818222 0.000000 2.861263 4.938405 2.127243 2.832528 2.920424 4.233287 1.109831 2.164759 3.177903 3.155487 4.015952 2.782426 4.568836 5.019542 0.000000 3.328617 5.303838 2.140591 2.692402 3.457701 4.010377 1.110379 2.175393 2.694064 2.421825 4.428498 3.824162 4.078101 4.677781 1.795100 0.000000 5.379125 5.208032 2.618721 4.062437 4.758947 4.845695 2.208512 1.098671 2.134484 4.580307 5.783623 4.408314 4.653213 5.897504 2.648411 3.119514 0.000000 6.803642 7.412503 4.443053 5.775417 6.650452 6.644025 3.528985 2.141027 1.095315 5.873737 7.702438 6.532147 6.247633 7.595983 4.108950 3.784852 2.484154 0.000000 5.679097 7.219457 3.970887 4.994528 5.867162 6.066661 2.802851 2.146849 1.097166 4.778363 6.883753 6.016317 5.786273 6.852622 3.444514 2.511392 3.120630 1.866940 0.000000 C6H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(4,5)(7,8)/CRV:1.3,2.3/rA:19ClClOCCCCC3C3HHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.0564615 0.6806020 0.4452620 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= 3403 NPrTT= 16148 LenC2= 3140 LenP2D= 10322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.40D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1229.23249577444 -1229.26433851479 -0.031842740355 -1229.33912405940 -0.074785544605 -1229.34841964618 -0.009295586784 -1229.35661668126 -0.008197035077 -1229.35692214527 -0.000305464006 -1229.35694168024 -0.000019534978 -1229.35694846299 -0.000006782745 -1229.35700639185 -0.000057928856 -1229.35700648869 -0.000000096848 -1229.35700646959 0.000000019107 -1229.35700656441 -0.000000094823 -1229.35700657454 -0.000000010131 -1229.35700657481 -0.000000000274 -1229.35700657484 -0.000000000024 -1229.35700657482 0.000000000019 -1229.35700657 16 1.225203828312e+03 -4.091773196193e+03 1.045158862676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33041884. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.01D-15 1.67D-09 XBig12= 1.20D+02 4.89D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.01D-15 1.67D-09 XBig12= 2.36D+01 1.15D+00. 57 vectors produced by pass 2 Test12= 6.01D-15 1.67D-09 XBig12= 1.47D-01 8.36D-02. 57 vectors produced by pass 3 Test12= 6.01D-15 1.67D-09 XBig12= 4.22D-05 1.50D-03. 31 vectors produced by pass 4 Test12= 6.01D-15 1.67D-09 XBig12= 4.66D-09 6.68D-06. 3 vectors produced by pass 5 Test12= 6.01D-15 1.67D-09 XBig12= 4.33D-13 8.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.161 2.539 83.443 9.479 5.714 66.598 160.201 12.680 130.222 28.446 16.262 113.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT453.900S 2018-01-19T05:49:47.000+01:00 -100.69704 -100.69371 -18.77520 -9.98645 -9.96932 -9.96718 -9.95234 -9.91258 -9.90190 -9.17581 -9.17235 -7.00150 -6.99824 -6.98797 -6.98780 -6.98459 -6.98404 -0.94738 -0.79065 -0.77013 -0.72336 -0.68996 -0.62523 -0.61417 -0.54012 -0.50938 -0.47400 -0.44138 -0.43597 -0.41332 -0.40146 -0.39093 -0.38607 -0.36034 -0.35169 -0.34398 -0.31676 -0.28706 -0.26900 -0.26409 -0.25720 -0.25410 -0.23913 -0.21806 -0.04056 -0.03806 -0.03505 0.05421 0.08232 0.09092 0.09990 0.11156 0.12215 0.12913 0.13267 0.15061 0.15967 0.16547 0.17295 0.19379 0.21893 0.22650 0.25562 0.26624 0.27921 0.28283 0.29758 0.30105 0.31707 0.32140 0.33302 0.34754 0.36232 0.37445 0.38293 0.39872 0.41506 0.45739 0.47683 0.53106 0.56086 0.58497 0.61891 0.63359 0.70325 0.70597 0.72087 0.74940 0.81243 0.82467 0.84578 0.85792 0.88292 0.89268 0.93530 0.97444 0.97951 1.01882 1.03469 1.07146 1.08566 1.10617 1.14541 1.17546 1.21746 1.25379 1.25744 1.34409 1.72613 5.89327 5.89798 5.91046 5.91311 5.92656 5.93201 8.61995 8.71726 22.37449 22.43286 22.55347 22.56082 22.59704 22.67788 41.52316 217.48781 217.59692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O C C C C C C H H H H H H H H H H -0.067725 -0.056151 -0.271206 0.106308 -0.612485 -0.630998 -0.311422 -0.053216 -0.564412 0.221743 0.284772 0.299336 0.295108 0.259206 0.223351 0.200740 0.237125 0.222269 0.217657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O C C C C C C -0.067725 -0.056151 -0.271206 0.328051 -0.028376 -0.076684 0.112669 0.183908 -0.124486 0.00000 1.71853503e-01 1.51602299e-01 7.06972054e-01 1.06161168e+02 2.53925720e+00 8.34425334e+01 9.47930339e+00 5.71406327e+00 6.65981975e+01 -10.0871 -8.3855 -5.2927 -0.0029 -0.0020 0.0020 39.8125 45.2825 70.5504 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 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 39.7367 44.9169 70.4482 78.5131 108.5224 116.6486 190.4588 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