Gaussian 09 GINC-KIMIK2030 CBGUSER 000167429 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.51839999999993 0 1 AuxInfo=1/0/N:11,12,9,10,14,13,15,1,2,3,7,6,8,5,4/E:(1,2)(8,9,10)/CRV:4.3,5.3,6.3,12.2,13.2,14.1/rA:23ClClClSO1N2NN2CC3CCC3C3CHHHHHHHH/rB:;;;;;;s6;;s4s6s9;s9;s9;s4s7s8;s5s7;s1s2s3s14;s9;s11;s11;s11;s12;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20020.inp" -scrdir="/scratch/" chk=000167429.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 6 6 7 7 7 8 9 9 9 9 11 11 11 12 12 12 14 15 15 15 10 13 14 8 10 13 14 23 13 10 11 12 16 17 18 19 20 21 22 15 1.7786 1.7788 1.7827 1.6936 1.7154 1.2287 1.3839 1.2907 1.3678 1.4112 1.0169 1.316 1.5209 1.5304 1.5304 1.0988 1.0957 1.0951 1.0957 1.0956 1.0952 1.0958 1.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 10 8 13 13 14 6 10 10 10 11 11 12 4 4 6 9 9 9 17 17 18 9 9 9 20 20 21 4 4 7 5 5 7 1 1 1 2 2 3 4 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 10 14 23 23 13 11 12 16 12 16 16 6 9 9 17 18 19 18 19 19 20 21 22 21 22 22 7 8 8 7 15 15 2 3 14 3 14 14 85.6192 110.1742 127.4676 115.0204 117.512 111.7487 111.6454 111.6555 109.0074 111.0715 106.5904 106.5907 117.6796 118.672 123.6484 111.3451 110.847 110.8827 108.0164 107.6407 107.9642 110.8858 110.8454 111.3484 107.9595 107.6442 108.0126 116.7141 114.7783 128.5075 125.4309 121.6757 112.8932 110.9771 109.1025 108.8392 109.0737 108.9376 109.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 13 13 10 10 10 8 8 14 14 23 23 13 13 23 23 6 6 11 11 12 12 16 16 10 10 10 12 12 12 16 16 16 10 10 10 11 11 11 16 16 16 5 5 5 7 7 7 4 4 4 4 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 13 13 8 10 10 13 13 13 13 14 14 14 14 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 9 7 8 13 4 9 4 8 4 8 5 15 5 15 4 7 4 6 4 6 4 6 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 3 1 2 3 -0.0068 179.9256 179.9299 0.0011 -0.0091 0.0104 -179.9184 -179.9092 0.0082 0.0679 179.9854 -0.0066 -179.8786 -179.9833 0.1447 0.0043 -179.9145 -117.415 62.5131 117.5729 -62.4989 0.0758 -179.996 -62.8042 176.9214 57.0196 62.5321 -57.7424 -177.6442 178.2586 57.9841 -61.9176 -57.0301 -176.9269 62.8023 177.6394 57.7426 -62.5282 61.913 -57.9838 -178.2546 -119.8808 118.99 -0.4578 59.9966 -61.1326 179.4196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 7503 NPrTT= 35846 LenC2= 6105 LenP2D= 18706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00364 0.00370 0.00476 0.01167 0.01243 0.01813 0.02071 0.02100 0.02142 0.02637 0.03996 0.04046 0.04836 0.05537 0.05560 0.05687 0.05695 0.05754 0.09871 0.10621 0.10852 0.15182 0.15988 0.15999 0.16000 0.16008 0.16038 0.16123 0.16578 0.16771 0.17886 0.21927 0.22629 0.24524 0.24983 0.25128 0.25768 0.25968 0.26439 0.27409 0.28789 0.29269 0.29381 0.29641 0.29831 0.30860 0.33811 0.33919 0.34153 0.34168 0.34191 0.34224 0.34556 0.40366 0.41535 0.44756 0.45127 0.50932 0.56301 0.62987 0.82308 1.03892 RFO step: Lambda=-3.96333679D-07. 1 2 0.00081093 0.00000037 0.00000071 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.56206 3.56184 3.44250 3.50132 3.48764 2.35081 2.65136 2.50535 2.64382 2.64430 1.93464 2.51214 2.85707 2.93561 2.93552 2.09119 2.08498 2.08769 2.08718 2.08716 2.08769 2.08496 2.97284 1.46553 2.00959 2.20182 2.03868 2.04268 1.96250 1.92245 1.92250 1.88805 1.94154 1.89397 1.89408 1.97938 2.12457 2.17923 1.92281 1.91571 1.94613 1.89772 1.88915 1.89131 1.94610 1.91571 1.92278 1.89136 1.88909 1.89778 2.07385 2.00778 2.20156 2.20817 2.12706 1.94796 1.88144 1.91377 1.90772 1.91401 1.90716 1.93881 -0.00002 3.14104 3.14139 -0.00016 -0.00031 0.00018 -3.14086 -3.14054 0.00100 0.00132 -3.14032 -0.00047 3.14053 3.14086 -0.00133 0.00029 -3.14125 -2.06364 1.07736 2.07149 -1.07069 0.00384 -3.13834 -1.05862 3.13537 1.03939 1.07825 -1.01095 -3.10693 -3.12247 1.07152 -1.02446 -1.04039 -3.13643 1.05750 3.10595 1.00991 -1.07934 1.02355 -1.07249 3.12144 -2.11742 2.11067 -0.00334 1.02473 -1.03036 3.13882 0.00002 -0.00001 0.00009 0.00018 -0.00026 -0.00017 0.00006 -0.00006 0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00007 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00004 -0.00010 0.00005 -0.00006 0.00001 -0.00001 -0.00004 0.00007 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00014 -0.00010 0.00013 0.00072 -0.00083 0.00012 0.00000 -0.00016 0.00007 0.00010 0.00002 0.00052 -0.00010 -0.00003 -0.00004 0.00004 0.00006 0.00007 0.00005 0.00005 0.00007 0.00006 -0.00005 -0.00004 0.00018 -0.00003 0.00003 0.00000 -0.00031 -0.00003 -0.00005 -0.00012 -0.00003 0.00011 0.00013 -0.00017 -0.00039 0.00056 0.00001 0.00004 0.00008 -0.00007 -0.00006 0.00000 0.00008 0.00004 0.00000 0.00001 -0.00007 -0.00006 -0.00001 0.00033 -0.00032 -0.00008 0.00012 -0.00004 -0.00001 0.00006 -0.00007 0.00007 0.00007 -0.00012 0.00000 -0.00006 0.00000 -0.00005 -0.00009 0.00005 0.00012 0.00016 0.00021 0.00005 0.00010 0.00027 0.00024 0.00038 0.00035 0.00008 0.00004 0.00045 0.00038 0.00054 0.00047 0.00049 0.00042 -0.00032 -0.00026 -0.00034 -0.00042 -0.00036 -0.00044 -0.00021 -0.00016 -0.00023 0.00035 0.00026 0.00032 0.00044 0.00035 0.00041 0.00025 0.00016 0.00021 0.00065 0.00067 0.00060 0.00067 0.00069 0.00062 -0.00010 -0.00014 -0.00001 0.00037 -0.00078 -0.00017 -0.00003 -0.00023 -0.00003 -0.00004 -0.00002 -0.00007 -0.00007 0.00000 0.00000 -0.00003 -0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00005 0.00008 0.00002 0.00010 0.00014 -0.00009 -0.00005 -0.00012 -0.00006 0.00010 0.00003 0.00003 -0.00003 -0.00006 -0.00021 0.00013 0.00008 0.00001 -0.00008 -0.00003 0.00004 0.00005 0.00002 -0.00007 -0.00007 0.00006 0.00000 0.00004 0.00003 0.00012 0.00021 -0.00034 0.00005 -0.00013 0.00008 0.00019 -0.00008 0.00018 -0.00032 0.00012 -0.00007 -0.00011 -0.00016 0.00029 0.00043 0.00056 -0.00022 -0.00016 -0.00004 -0.00020 0.00002 -0.00014 -0.00021 -0.00016 -0.00027 -0.00022 -0.00064 -0.00049 0.00025 0.00019 0.00019 0.00012 0.00019 0.00012 0.00011 0.00011 0.00015 0.00022 0.00021 0.00026 0.00014 0.00013 0.00018 -0.00052 -0.00043 -0.00047 -0.00053 -0.00044 -0.00048 -0.00047 -0.00038 -0.00042 -0.00016 -0.00056 -0.00020 -0.00021 -0.00061 -0.00024 -0.00023 -0.00024 0.00012 0.00109 -0.00161 -0.00004 -0.00003 -0.00040 0.00004 0.00006 0.00000 0.00046 -0.00017 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00028 0.00011 -0.00006 -0.00005 -0.00043 -0.00009 0.00005 -0.00010 0.00000 0.00007 0.00006 -0.00038 -0.00026 0.00064 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00003 -0.00003 0.00011 0.00055 -0.00066 -0.00003 -0.00001 0.00004 0.00018 -0.00003 0.00011 -0.00025 0.00019 -0.00019 -0.00011 -0.00023 0.00029 0.00039 0.00047 -0.00017 -0.00004 0.00012 0.00001 0.00007 -0.00004 0.00006 0.00008 0.00011 0.00014 -0.00056 -0.00046 0.00070 0.00057 0.00072 0.00059 0.00067 0.00054 -0.00021 -0.00015 -0.00018 -0.00020 -0.00015 -0.00018 -0.00008 -0.00002 -0.00005 -0.00017 -0.00017 -0.00015 -0.00009 -0.00009 -0.00008 -0.00022 -0.00022 -0.00020 0.00049 0.00010 0.00040 0.00047 0.00008 0.00038 3.56183 3.56160 3.44263 3.50241 3.48603 2.35077 2.65132 2.50496 2.64386 2.64436 1.93465 2.51260 2.85689 2.93559 2.93549 2.09120 2.08500 2.08769 2.08718 2.08717 2.08769 2.08497 2.97287 1.46551 2.00987 2.20193 2.03862 2.04263 1.96207 1.92236 1.92255 1.88795 1.94154 1.89404 1.89415 1.97900 2.12431 2.17987 1.92283 1.91567 1.94617 1.89769 1.88914 1.89133 1.94610 1.91568 1.92285 1.89138 1.88907 1.89775 2.07396 2.00833 2.20090 2.20814 2.12705 1.94800 1.88162 1.91375 1.90783 1.91376 1.90735 1.93862 -0.00013 3.14082 -3.14151 0.00023 0.00016 0.00002 -3.14091 -3.14042 0.00101 0.00139 -3.14037 -0.00041 3.14061 3.14097 -0.00120 -0.00027 3.14148 -2.06294 1.07793 2.07221 -1.07010 0.00452 -3.13780 -1.05883 3.13521 1.03921 1.07805 -1.01109 -3.10710 -3.12255 1.07150 -1.02451 -1.04056 -3.13660 1.05735 3.10586 1.00982 -1.07942 1.02333 -1.07271 3.12124 -2.11694 2.11077 -0.00294 1.02520 -1.03028 3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000044 0.002536 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.190435e-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 R23 1 2 3 4 4 5 6 6 7 7 7 8 9 9 9 9 11 11 11 12 12 12 14 15 15 15 10 13 14 8 10 13 14 23 13 10 11 12 16 17 18 19 20 21 22 15 1.885 1.8848 1.8217 1.8528 1.8456 1.244 1.403 1.3258 1.399 1.3993 1.0238 1.3294 1.5119 1.5535 1.5534 1.1066 1.1033 1.1048 1.1045 1.1045 1.1048 1.1033 1.5732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 10 8 13 13 14 6 10 10 10 11 11 12 4 4 6 9 9 9 17 17 18 9 9 9 20 20 21 4 4 7 5 5 7 1 1 1 2 2 3 4 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 10 14 23 23 13 11 12 16 12 16 16 6 9 9 17 18 19 18 19 19 20 21 22 21 22 22 7 8 8 7 15 15 2 3 14 3 14 14 83.9684 115.1412 126.1552 116.8078 117.037 112.4429 110.1484 110.151 108.1771 111.242 108.5164 108.523 113.4102 121.7289 124.8609 110.169 109.762 111.505 108.7315 108.2404 108.3638 111.5031 109.7623 110.1674 108.3672 108.2371 108.7349 118.8228 115.0373 126.1399 126.5186 121.8716 111.6098 107.7987 109.6512 109.3041 109.6645 109.2721 111.0856 -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 = 0.0|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 13 13 10 10 10 8 8 14 14 23 23 13 13 23 23 6 6 11 11 12 12 16 16 10 10 10 12 12 12 16 16 16 10 10 10 11 11 11 16 16 16 5 5 5 7 7 4 4 4 4 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 10 10 13 13 8 10 10 13 13 13 13 14 14 14 14 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 6 9 7 8 13 4 9 4 8 4 8 5 15 5 15 4 7 4 6 4 6 4 6 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 3 1 2 -0.0012 179.9686 -180.0117 -0.0089 -0.0176 0.0106 -179.9581 -179.9395 0.0574 0.0759 -179.9272 -0.0268 179.939 179.9578 -0.0764 0.0165 180.0195 -118.2378 61.7284 118.6877 -61.3461 0.2202 -179.8136 -60.6547 179.6433 59.5525 61.779 -57.923 -178.0138 -178.9043 61.3938 -58.6971 -59.6101 -179.7041 60.5906 177.9577 57.8637 -61.8417 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S 0.74386 1.22397 0.97475 1.01091 1.09320 0.90491 1.80329 1.79621 1.78820 0.22696 0.22748 0.22831 0.93381 0.84439 0.74073 0.93649 0.77049 0.58012 0.74386 1.22397 0.97475 1.01091 1.09328 0.90480 1.80326 1.79650 1.78792 0.22696 0.22744 0.22834 0.93345 0.84818 0.73712 0.93575 0.77638 0.57417 0.74387 1.22396 0.97506 1.01024 1.09893 0.89699 1.78985 1.79393 1.80347 0.22818 0.22770 0.22671 0.76197 0.81510 0.93887 0.64404 0.69206 0.91547 0.74103 1.22735 0.97753 1.00650 1.09271 0.82243 1.79351 1.80000 1.80592 0.21058 0.20892 0.20889 0.64911 0.74148 0.80618 0.25943 0.48592 0.81015 1.13256 0.85907 0.98716 0.84488 1.33322 1.05659 0.98006 0.39842 0.17618 0.33534 1.15995 0.82999 0.90911 0.77511 0.90215 1.07945 0.88969 0.05027 0.16486 0.25052 1.15907 0.83118 0.82466 0.70065 0.96166 1.00384 1.18310 0.07466 0.14743 0.46022 1.15991 0.83011 0.90409 0.75320 0.89247 1.08027 0.90119 0.02578 0.19025 0.26603 1.17428 0.81411 0.72590 0.56441 0.83102 0.92308 0.88408 0.02330 0.14348 0.01805 1.17441 0.81378 0.78423 0.49051 0.94693 0.84935 0.82134 -0.09147 0.10646 0.29968 1.17422 0.81432 0.72772 0.68239 0.90960 0.93409 0.87805 0.19506 0.22697 0.14534 1.17422 0.81432 0.72771 0.68242 0.90945 0.93393 0.87834 0.19497 0.22672 0.14577 1.17429 0.81411 0.78519 0.36155 0.87819 0.88067 0.88076 -0.01207 0.17150 0.24198 1.17445 0.81416 0.78530 0.15119 0.86321 0.86937 0.77558 -0.04602 0.01999 0.14538 1.17454 0.81360 0.69242 1.12400 0.89763 0.82755 0.79688 0.23968 0.24579 0.16999 0.52050 0.26025 0.51112 0.24502 0.51443 0.26237 0.51470 0.26528 0.51473 0.26520 0.51440 0.26243 0.51109 0.24509 0.49087 0.16551 -2.1435 -5.8125 0.0076 6.1951 -107.7676 -122.7677 -114.2009 1.3417 0.0051 -0.0075 7.1444 -7.8557 0.7112 1.3417 0.0051 -0.0075 -242.9783 47.2241 0.0991 -57.9844 7.8801 0.0052 -57.0454 20.5032 -0.0243 -0.0871 -7451.2563 -808.5491 -587.5919 162.8491 -0.1901 51.4299 0.1563 0.5270 -0.0248 -1428.5555 -1384.6525 -224.1471 -0.5257 -0.1217 10.2596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.51839999999993 AuxInfo=1/0/N:11,12,9,10,14,13,15,1,2,3,7,6,8,5,4/E:(1,2)(8,9,10)/CRV:4.3,5.3,6.3,12.2,13.2,14.1/rA:23ClClClSO1N2NN2CC3CCC3C3CHHHHHHHH/rB:;;;;;;s6;;s4s6s9;s9;s9;s4s7s8;s5s7;s1s2s3s14;s9;s11;s11;s11;s12;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.045938 0.000000 3.030047 3.030198 0.000000 5.393888 5.396987 6.867153 0.000000 3.791455 3.787957 2.956228 4.796635 0.000000 6.534293 6.533767 7.110205 2.672554 4.300467 0.000000 3.131512 3.134261 4.066060 2.802344 2.361633 3.622856 0.000000 5.317989 5.317523 5.707966 2.692588 2.916641 1.403037 2.432753 0.000000 8.105554 8.106731 9.244015 2.943661 6.635228 2.516926 5.324276 3.750408 0.000000 6.708585 6.709443 7.733230 1.852819 5.143208 1.325776 3.849907 2.303634 1.511894 0.000000 8.695809 9.135322 9.909048 3.989232 7.222478 3.110343 6.143024 4.382887 1.553460 2.513379 0.000000 9.135511 8.699082 9.910373 3.993206 7.221396 3.107374 6.145189 4.381800 1.553411 2.513379 2.564165 0.000000 4.401883 4.403365 5.294377 1.845579 2.967828 2.271525 1.399050 1.329368 3.970467 2.473960 4.797154 4.798650 0.000000 2.826391 2.825739 2.802752 4.152584 1.243994 4.388972 1.399301 3.009135 6.442427 4.932578 7.155986 7.156694 2.495067 0.000000 1.884961 1.884843 1.821693 5.199329 2.467594 5.894488 2.460548 4.543999 7.778916 6.291785 8.537013 8.538405 3.818689 1.573161 0.000000 8.197196 8.198054 9.611130 2.879682 7.195149 3.378469 5.574624 4.427346 1.106611 2.134071 2.174787 2.174830 4.333115 6.823241 8.024009 0.000000 8.809577 9.256300 9.740814 4.460431 6.931745 2.868319 6.214556 4.159713 2.193739 2.769791 1.103326 2.825640 4.859976 7.055104 8.521534 3.093451 0.000000 9.734296 10.128076 10.998895 4.874340 8.311051 4.134010 7.186987 5.447617 2.189580 3.469656 1.104755 2.788831 5.839733 8.234262 9.601980 2.515667 1.794624 0.000000 8.219765 8.998031 9.688675 3.876701 7.143184 3.418617 5.960276 4.473282 2.211576 2.781795 1.104486 3.533043 4.719305 6.991780 8.288220 2.524211 1.788876 1.791428 0.000000 9.000231 8.224795 9.691747 3.883973 7.142129 3.414708 5.964703 4.472227 2.211503 2.782224 3.533015 1.104477 4.722524 6.993737 8.291333 2.523903 3.846170 3.799888 4.392236 0.000000 10.128114 9.737820 11.000120 4.877893 8.310011 4.131536 7.188969 5.446602 2.189543 3.469657 2.788350 1.104758 5.841034 8.234914 9.603344 2.516096 3.156663 2.556681 3.799800 1.791461 0.000000 9.255464 8.812163 9.741294 4.463430 6.929730 2.864363 6.215903 4.157762 2.193666 2.769250 2.826109 1.103314 4.860687 7.054962 8.522066 3.093445 2.639555 3.158154 3.846300 1.788821 1.794654 0.000000 2.786041 2.793032 4.298952 2.838993 3.231118 4.336204 1.023769 3.308206 5.663644 4.285746 6.552776 6.556671 2.073011 2.075700 2.505316 5.718236 6.776504 7.547838 6.295167 6.302596 7.551468 6.779537 0.000000 0.9463746 0.1514121 0.1471090 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= 187 187 187 187 187 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 35846 LenC2= 6058 LenP2D= 18414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.32D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 186 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2287.79871017713 -2286.53861500287 1.260095174254 -2287.61796491515 -1.079349912274 -2288.17868113750 -0.560716222351 -2288.16595858783 0.012722549674 -2288.18968532662 -0.023726738797 -2288.19616460958 -0.006479282952 -2288.19654350528 -0.000378895707 -2288.19658851477 -0.000045009490 -2288.19659237115 -0.000003856378 -2288.19657737442 0.000014996733 -2288.19657736518 0.000000009242 -2288.19657712951 0.000000235662 -2288.19657772590 -0.000000596386 -2288.19657774568 -0.000000019777 -2288.19657774733 -0.000000001648 -2288.19657774768 -0.000000000357 -2288.19657774773 -0.000000000044 -2288.19657774772 0.000000000005 -2288.19657775 19 2.282426728835e+03 -8.346899530903e+03 2.310159519219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.43314176e-01 -2.28680945e+00 2.98597332e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002062095 -0.026687497 -0.033415314 0.002111897 -0.025960151 0.033554683 0.021301566 0.018995838 -0.000282108 0.004538625 -0.079679098 0.000095524 -0.005466214 0.024848105 0.000107975 0.007144027 0.034752647 -0.000102258 0.032405220 0.003584166 0.000189005 0.022255686 0.031023240 -0.000019411 -0.000321998 -0.000509490 0.000040190 -0.090560429 -0.012656175 -0.000008584 0.001112424 0.004267340 -0.006716721 0.001013066 0.004333755 0.006676781 0.023240321 0.026002518 0.000087454 -0.021198194 -0.009331793 -0.000167050 -0.002846784 0.016824686 -0.000023551 0.003552141 -0.006733608 0.000018293 0.000742040 0.005417722 0.000579694 -0.005673598 -0.002622736 0.001046419 0.002110866 -0.001866104 -0.006037373 0.002126189 -0.001853354 0.006079757 -0.005623850 -0.002603847 -0.001050036 0.000748921 0.005360916 -0.000598833 0.005225986 -0.004907082 -0.000054537 0.090560429 0.019456780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2288.23024645108 -2288.23031392561 -0.000067474525 -2288.23031278656 0.000001139048 -2288.23031481739 -0.000002030832 -2288.23032121950 -0.000006402107 -2288.23032123033 -0.000000010825 -2288.23032075373 0.000000476597 -2288.23032148813 -0.000000734403 -2288.23032153171 -0.000000043574 -2288.23032153341 -0.000000001703 -2288.23032153372 -0.000000000306 -2288.23032153375 -0.000000000032 -2288.23032153370 0.000000000043 -2288.23032153 13 2.281016778480e+03 -8.260551772538e+03 2.268064431572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S 0.74388 1.22395 0.97498 1.01126 1.09467 0.91365 1.80296 1.79522 1.78812 0.22734 0.22802 0.22880 0.92547 0.82626 0.73352 0.95679 0.79620 0.63649 0.74388 1.22395 0.97498 1.01126 1.09470 0.91361 1.80296 1.79535 1.78799 0.22734 0.22800 0.22881 0.92549 0.82787 0.73186 0.95666 0.79847 0.63398 0.74388 1.22394 0.97524 1.01028 1.10319 0.90247 1.79080 1.79237 1.80314 0.22811 0.22794 0.22688 0.77329 0.79358 0.93289 0.68688 0.68732 0.92058 0.74110 1.22725 0.97903 1.00624 1.09220 0.86719 1.79165 1.79645 1.80627 0.21150 0.21047 0.20967 0.61592 0.68155 0.79788 0.34696 0.54425 0.86139 1.13260 0.85903 0.98967 0.85213 1.31772 1.04743 0.98877 0.39886 0.18498 0.34299 1.15999 0.83003 0.90607 0.79150 0.88723 1.06986 0.89072 0.06554 0.18518 0.27350 1.15911 0.83118 0.82537 0.71366 0.95317 1.00523 1.17402 0.07537 0.14231 0.45658 1.16000 0.83003 0.91067 0.76767 0.87408 1.06529 0.90310 0.03678 0.18440 0.27549 1.17432 0.81412 0.72590 0.59157 0.81966 0.92589 0.87653 0.02126 0.14067 0.02527 1.17470 0.81375 0.78584 0.52289 0.91599 0.79199 0.78275 -0.09218 0.09669 0.28755 1.17426 0.81435 0.72708 0.69485 0.90680 0.92611 0.86844 0.19752 0.21870 0.14707 1.17426 0.81435 0.72707 0.69492 0.90673 0.92575 0.86893 0.19744 0.21806 0.14780 1.17452 0.81414 0.78289 0.40660 0.84474 0.84352 0.84658 -0.00651 0.15981 0.24182 1.17450 0.81420 0.78732 0.18405 0.85701 0.85997 0.77067 -0.04088 0.02086 0.14859 1.17492 0.81350 0.70760 1.09892 0.86304 0.76999 0.73664 0.20767 0.22234 0.17910 0.51492 0.26387 0.50778 0.24856 0.51033 0.26973 0.51047 0.26670 0.51047 0.26668 0.51033 0.26983 0.50777 0.24844 0.48397 0.16458 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 23 Cl Cl Cl S O N N N C C C C C C C H H H H H H H H 0.092436 0.092824 0.177232 0.213020 -0.114178 -0.059617 -0.336003 -0.007505 -0.115193 -0.079977 -0.675176 -0.675313 -0.108109 0.423708 -0.773721 0.221215 0.243663 0.219937 0.222826 0.222853 0.219836 0.243785 0.351456 0.00000 -1.04995650e+00 -1.94466387e+00 -3.48960284e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6687 -4.9428 -0.0009 5.6173 -104.9694 -122.4196 -115.2752 2.0457 -0.0099 0.0023 9.2520 -8.1982 -1.0538 2.0457 -0.0099 0.0023 -275.2527 57.3642 0.0034 -62.7166 16.9120 -0.0333 -63.9765 23.6026 -0.0329 -0.0126 -7755.6934 -876.8197 -619.5915 150.3983 0.0692 7.6425 -0.1788 0.4524 -0.2590 -1494.7351 -1454.5238 -242.4789 -0.2385 0.0510 -3.6860 0 -2288.2303215 6.135E-9 8.576E-5 6.8786339,-6.095157,-0.7834769,1.5209134,-0.0073677,0.0017003 C01 [X(C7H8Cl3N3O1S1)] -1.0499565 -1.9446639 -0.000349 @ 0.000032040 -0.000003145 -0.000013887 0.000030373 0.000027965 -0.000002661 0.000073113 0.000052482 0.000006423 0.000320698 0.000122352 0.000004291 0.000064984 -0.000162628 -0.000001570 -0.000035182 -0.000097305 -0.000017497 0.000063002 0.000088645 -0.000002639 0.000092819 0.000097444 0.000025841 0.000012277 -0.000008945 0.000009719 -0.000158441 0.000151116 -0.000006071 -0.000039361 0.000009798 -0.000047447 -0.000047746 0.000012658 0.000041123 -0.000228123 -0.000363757 -0.000009013 -0.000120465 0.000155592 0.000009736 -0.000105544 -0.000092193 0.000005526 -0.000002911 0.000030818 0.000001737 0.000005310 -0.000024753 0.000010878 0.000032336 0.000003078 0.000003044 -0.000011520 0.000002498 0.000028643 -0.000012096 0.000001275 -0.000029025 0.000033021 0.000004123 -0.000001527 0.000004392 -0.000025898 -0.000008336 -0.000002975 0.000018779 -0.000007289 280.51839999999993 AuxInfo=1/0/N:11,12,9,10,14,13,15,1,2,3,7,6,8,5,4/E:(1,2)(8,9,10)/CRV:4.3,5.3,6.3,12.2,13.2,14.1/rA:23ClClClSO1N2NN2CC3CCC3C3CHHHHHHHH/rB:;;;;;;s6;;s4s6s9;s9;s9;s4s7s8;s5s7;s1s2s3s14;s9;s11;s11;s11;s12;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000167429 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8Cl3N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.51839999999993 0 1 AuxInfo=1/0/N:11,12,9,10,14,13,15,1,2,3,7,6,8,5,4/E:(1,2)(8,9,10)/CRV:4.3,5.3,6.3,12.2,13.2,14.1/rA:23ClClClSO1N2NN2CC3CCC3C3CHHHHHHHH/rB:;;;;;;s6;;s4s6s9;s9;s9;s4s7s8;s5s7;s1s2s3s14;s9;s11;s11;s11;s12;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20648.inp" -scrdir="/scratch/" chk=000167429-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 000167429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 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 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| 0.000364 0.000086 0.013002 0.003909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.2402048936 198 440 198 73 73 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 23 23 23 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 0 280.51839999999993 AuxInfo=1/0/N:11,12,9,10,14,13,15,1,2,3,7,6,8,5,4/E:(1,2)(8,9,10)/CRV:4.3,5.3,6.3,12.2,13.2,14.1/rA:23ClClClSO1N2NN2CC3CCC3C3CHHHHHHHH/rB:;;;;;;s6;;s4s6s9;s9;s9;s4s7s8;s5s7;s1s2s3s14;s9;s11;s11;s11;s12;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.045938 0.000000 3.030047 3.030198 0.000000 5.393889 5.396988 6.867153 0.000000 3.791457 3.787957 2.956229 4.796636 0.000000 6.534294 6.533767 7.110204 2.672554 4.300466 0.000000 3.131513 3.134261 4.066059 2.802345 2.361633 3.622856 0.000000 5.317990 5.317523 5.707966 2.692588 2.916640 1.403037 2.432753 0.000000 8.105555 8.106731 9.244015 2.943661 6.635227 2.516927 5.324277 3.750407 0.000000 6.708585 6.709442 7.733230 1.852818 5.143208 1.325776 3.849907 2.303634 1.511895 0.000000 8.695809 9.135322 9.909047 3.989231 7.222478 3.110344 6.143025 4.382887 1.553460 2.513379 0.000000 9.135511 8.699082 9.910373 3.993206 7.221395 3.107374 6.145189 4.381800 1.553411 2.513379 2.564165 0.000000 4.401884 4.403365 5.294376 1.845580 2.967827 2.271524 1.399050 1.329368 3.970467 2.473960 4.797154 4.798650 0.000000 2.826392 2.825739 2.802752 4.152585 1.243994 4.388972 1.399301 3.009135 6.442428 4.932578 7.155987 7.156694 2.495067 0.000000 1.884961 1.884843 1.821693 5.199329 2.467594 5.894487 2.460548 4.543999 7.778916 6.291784 8.537013 8.538405 3.818689 1.573161 0.000000 8.197197 8.198054 9.611130 2.879682 7.195149 3.378470 5.574625 4.427347 1.106611 2.134072 2.174786 2.174830 4.333116 6.823242 8.024010 0.000000 8.809578 9.256300 9.740814 4.460431 6.931744 2.868320 6.214557 4.159714 2.193738 2.769791 1.103326 2.825639 4.859977 7.055104 8.521534 3.093451 0.000000 9.734297 10.128077 10.998895 4.874340 8.311051 4.134011 7.186988 5.447618 2.189580 3.469657 1.104756 2.788831 5.839733 8.234263 9.601980 2.515666 1.794625 0.000000 8.219766 8.998031 9.688675 3.876701 7.143184 3.418619 5.960277 4.473283 2.211577 2.781796 1.104486 3.533043 4.719306 6.991781 8.288221 2.524210 1.788876 1.791428 0.000000 9.000232 8.224796 9.691747 3.883973 7.142130 3.414709 5.964704 4.472228 2.211504 2.782225 3.533016 1.104478 4.722524 6.993738 8.291333 2.523903 3.846171 3.799889 4.392236 0.000000 10.128114 9.737821 11.000120 4.877892 8.310010 4.131536 7.188969 5.446602 2.189542 3.469658 2.788350 1.104758 5.841034 8.234915 9.603344 2.516095 3.156662 2.556681 3.799800 1.791461 0.000000 9.255464 8.812163 9.741293 4.463430 6.929730 2.864363 6.215903 4.157762 2.193666 2.769250 2.826109 1.103314 4.860687 7.054962 8.522066 3.093445 2.639554 3.158154 3.846300 1.788822 1.794655 0.000000 2.786042 2.793031 4.298951 2.838994 3.231119 4.336205 1.023769 3.308207 5.663645 4.285746 6.552776 6.556672 2.073012 2.075701 2.505316 5.718237 6.776504 7.547838 6.295168 6.302596 7.551469 6.779537 0.000000 C7H8Cl3N3OS 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 0 280.51839999999993 AuxInfo=1/0/N:11,12,9,10,14,13,15,1,2,3,7,6,8,5,4/E:(1,2)(8,9,10)/CRV:4.3,5.3,6.3,12.2,13.2,14.1/rA:23ClClClSO1N2NN2CC3CCC3C3CHHHHHHHH/rB:;;;;;;s6;;s4s6s9;s9;s9;s4s7s8;s5s7;s1s2s3s14;s9;s11;s11;s11;s12;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9463745 0.1514121 0.1471090 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= 7503 NPrTT= 35846 LenC2= 6058 LenP2D= 18414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.32D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 186 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2287.84085697852 -2285.89224243081 1.948614547704 -2287.27421568054 -1.381973249727 -2288.18158105079 -0.907365370250 -2288.15536120273 0.026219848067 -2288.20986316265 -0.054501959921 -2288.22887925022 -0.019016087576 -2288.23001680791 -0.001137557687 -2288.23029870358 -0.000281895674 -2288.23031041780 -0.000011714214 -2288.23031308281 -0.000002665010 -2288.23031996887 -0.000006886058 -2288.23032010605 -0.000000137189 -2288.23031991280 0.000000193250 -2288.23032023613 -0.000000323328 -2288.23032027368 -0.000000037552 -2288.23032027777 -0.000000004090 -2288.23032027795 -0.000000000176 -2288.23032027800 -0.000000000053 -2288.23032027797 0.000000000028 -2288.23032028 20 2.281016790989e+03 -8.260551734408e+03 2.268064418247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 939524096 MDV= 745310642 LenX= 745310642 LenY= 745270997 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= 19701 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021933. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.27D-14 1.39D-09 XBig12= 3.76D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.27D-14 1.39D-09 XBig12= 2.80D+02 2.97D+00. 69 vectors produced by pass 2 Test12= 1.27D-14 1.39D-09 XBig12= 2.14D+00 2.29D-01. 69 vectors produced by pass 3 Test12= 1.27D-14 1.39D-09 XBig12= 2.45D-03 6.14D-03. 54 vectors produced by pass 4 Test12= 1.27D-14 1.39D-09 XBig12= 8.60D-07 7.92D-05. 17 vectors produced by pass 5 Test12= 1.27D-14 1.39D-09 XBig12= 1.71D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.39D-09 XBig12= 2.93D-14 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.939 9.425 139.118 -0.054 -0.065 104.757 332.353 27.780 369.433 -0.165 -0.457 182.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.599S Sat Sep 9 18:37:26 2017 -100.74580 -100.74575 -100.74472 -88.14994 -18.79548 -14.09912 -14.05386 -14.05350 -10.10290 -10.06712 -10.03256 -9.99200 -9.94392 -9.90035 -9.90029 -9.22434 -9.22429 -9.22335 -7.75111 -7.05084 -7.05079 -7.05045 -7.03623 -7.03618 -7.03593 -7.03588 -7.03490 -7.03434 -5.77234 -5.76913 -5.76269 -1.01493 -0.97542 -0.91782 -0.87530 -0.79534 -0.78632 -0.78435 -0.75806 -0.72649 -0.67498 -0.63082 -0.60439 -0.59767 -0.56639 -0.52535 -0.49606 -0.46375 -0.46240 -0.44409 -0.43915 -0.42831 -0.40838 -0.40036 -0.39815 -0.39422 -0.37087 -0.35135 -0.33396 -0.32814 -0.32796 -0.32367 -0.32005 -0.31419 -0.31115 -0.29993 -0.29821 -0.28789 -0.27836 -0.27745 -0.25704 -0.23926 -0.23079 -0.12204 -0.11494 -0.07931 -0.06800 -0.05908 -0.03783 0.00021 0.00514 0.04393 0.07435 0.09423 0.10505 0.10711 0.11824 0.13629 0.14492 0.15796 0.17395 0.17469 0.17659 0.17867 0.20582 0.20706 0.22551 0.23669 0.24619 0.25128 0.26437 0.27702 0.28458 0.29543 0.30454 0.31669 0.32420 0.33131 0.34654 0.36033 0.36643 0.38439 0.39489 0.39735 0.41483 0.41618 0.43662 0.43898 0.46954 0.49140 0.49891 0.50572 0.52333 0.53024 0.53640 0.54843 0.56999 0.58165 0.59070 0.59147 0.60765 0.61552 0.62544 0.64528 0.65625 0.66854 0.68434 0.69510 0.72408 0.72423 0.75243 0.77552 0.78208 0.80600 0.84504 0.86061 0.89056 0.92364 0.92894 0.93637 0.94806 0.97504 0.98986 1.01464 1.04648 1.05613 1.06879 1.08149 1.09408 1.12268 1.14001 1.20746 1.24502 1.35726 1.37362 1.49533 1.63745 5.06079 5.07284 5.14992 5.82572 5.83079 5.85285 5.85554 5.86337 5.87507 5.87716 5.87799 5.88187 7.42310 8.56669 8.65322 8.71488 22.35708 22.38058 22.41724 22.47303 22.57665 22.60362 22.64641 31.41746 31.43659 31.52016 41.49340 191.68737 217.43896 217.52931 217.60208 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 23 Cl Cl Cl S O N N N C C C C C C C H H H H H H H H 0.092438 0.092827 0.177237 0.213015 -0.114175 -0.059621 -0.336003 -0.007507 -0.115183 -0.079973 -0.675185 -0.675322 -0.108099 0.423703 -0.773729 0.221213 0.243665 0.219939 0.222827 0.222854 0.219838 0.243787 0.351456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl S O N N N C C C C C C C 0.092438 0.092827 0.177237 0.213015 -0.114175 -0.059621 0.015452 -0.007507 0.106030 -0.079973 0.011246 0.011157 -0.108099 0.423703 -0.773729 0.00000 -1.06458219e+00 -1.93666464e+00 3.81366707e-03 2.21939122e+02 9.42523008e+00 1.39118187e+02 -5.40197497e-02 -6.51035762e-02 1.04756615e+02 -29.0706 -18.3608 -6.9008 -0.7492 -0.0020 -0.0012 0.0028 1.8861 6.5756 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 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|A|A|A -28.9348 -17.8805 6.3764 32.5878 64.6314 95.9688 133.6656 171.8215 172.0050 201.5434 216.1977 236.3220 246.7704 266.8905 271.0530 273.5783 305.6637 347.9610 382.7286 408.3239 423.8395 527.3489 544.9038 571.0917 573.8179 615.2240 637.9058 641.2646 716.1939 750.8143 752.3178 840.8206 862.2456 897.3134 924.6243 957.8132 983.2710 1019.1409 1091.7806 1107.3467 1123.8927 1164.2709 1181.4102 1287.3839 1341.4420 1376.6794 1393.4147 1460.2606 1461.8376 1471.4524 1475.7570 1491.7523 1496.0065 1503.7059 1665.8982 2988.0141 2989.6971 3009.8928 3085.0059 3089.1883 3098.5899 3104.8996 3521.4221 9.3013 3.7467 6.9896 8.5172 8.5457 4.7838 6.8916 10.4197 9.5767 5.0566 1.0497 5.6312 2.1429 2.1315 10.4716 4.5574 9.3685 14.1803 17.9951 2.9394 6.5792 8.0471 2.2421 9.4425 11.1076 8.3948 2.5593 3.6313 8.6243 10.2445 11.6037 9.9513 3.2292 10.6516 1.1544 1.4776 4.8068 3.8803 2.2559 2.6031 4.0349 2.6135 2.3292 1.3136 1.5429 1.1830 1.2259 3.7165 1.0445 1.0483 1.0522 4.0596 1.4568 1.5409 8.9133 1.0346 1.0352 1.0846 1.1010 1.1002 1.1014 1.1005 1.0774 0.0046 0.0007 0.0002 0.0053 0.0210 0.0260 0.0725 0.1812 0.1669 0.1210 0.0289 0.1853 0.0769 0.0895 0.4533 0.2010 0.5157 1.0116 1.5531 0.2887 0.6964 1.3185 0.3922 1.8145 2.1549 1.8721 0.6136 0.8798 2.6064 3.4026 3.8695 4.1451 1.4145 5.0531 0.5815 0.7987 2.7381 2.3746 1.5843 1.8807 3.0028 2.0873 1.9154 1.2827 1.6358 1.3209 1.4024 4.6692 1.3151 1.3373 1.3501 5.3227 1.9209 2.0528 14.5742 5.4423 5.4519 5.7890 6.1736 6.1860 6.2308 6.2506 7.8716 7.2942 0.0443 0.0037 0.0033 0.2163 2.4615 4.0114 0.3006 0.6352 0.6001 0.1063 1.7801 1.4502 0.6180 1.7840 1.2210 0.0327 4.2828 11.7879 3.0779 0.2459 11.2287 7.4084 17.3011 101.7937 0.6982 179.1569 7.3694 3.2583 61.4278 83.5823 70.7631 0.4693 20.9286 4.6446 0.2123 34.6644 53.2633 59.8014 1.3800 20.6817 68.9459 31.4039 0.0480 0.1455 15.9814 11.4782 28.7976 6.8300 2.2589 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