Gaussian 09 GINC-KIMIK2027 CBGUSER 000283995 EM64L-G09RevD.01 26-Mar-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 220.1615999999999 0 1 AuxInfo=1/0/N:15,12,13,10,11,14,9,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;;s1s4;s1;s6;s8;s8;s9s10;s9s11;s5s6;s14;s10;s11;s12;s13;s6;s7;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23937.inp" -scrdir="/scratch/" chk=000283995.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 000283995 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 2 3 7 8 7 25 14 9 14 20 21 10 11 12 13 12 16 13 17 18 19 15 22 23 24 1.4477 1.4427 1.7687 1.7197 1.415 1.0156 1.21 1.4214 1.4263 1.0241 1.0319 1.4009 1.4016 1.4081 1.4169 1.392 1.0963 1.39 1.0985 1.0968 1.087 1.5003 1.0988 1.1051 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 2 2 2 3 3 7 7 9 9 14 1 1 4 1 1 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 5 5 6 14 14 14 22 22 23 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 7 8 7 8 8 25 14 20 20 4 21 21 10 11 11 12 13 13 12 16 16 13 17 17 10 18 18 11 19 19 6 15 15 22 23 24 23 24 24 121.4687 107.5692 108.5453 106.2683 110.7271 100.0508 103.9485 126.3004 115.7602 117.9391 106.9373 116.7474 103.0219 120.5086 119.793 119.6899 122.6328 117.2225 120.1445 120.7038 120.0913 119.2043 120.6353 119.7751 119.5887 119.4431 120.4446 120.1119 119.3807 120.9033 119.7155 122.0905 124.5608 113.3487 112.8061 109.7385 112.76 106.5775 108.0386 106.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 8 8 2 2 3 3 7 7 25 25 14 14 20 20 9 9 20 20 1 1 11 11 1 1 10 10 6 6 13 13 6 6 12 12 8 8 16 16 8 8 17 17 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 4 21 4 21 4 21 10 11 10 11 10 11 1 21 12 13 12 13 5 15 5 15 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 9 18 9 18 9 19 9 19 22 23 24 22 23 24 -88.1249 26.5358 43.3899 158.0505 158.6132 -86.7262 174.6319 -4.2996 38.9333 -139.9983 -72.86 108.2085 -98.7651 137.6404 0.9228 -179.215 -178.8675 0.9948 0.5097 -179.5736 -179.7041 0.2125 -179.5664 0.144 -0.6338 179.0766 179.4625 -0.2084 0.5221 -179.1488 179.8721 0.0768 0.0137 -179.7815 -179.9883 -0.2318 -0.1224 179.6341 0.3659 -179.8381 -179.347 0.4489 -0.1469 -179.9064 179.5245 -0.2349 118.5922 -0.0738 -118.6766 -61.322 -179.9881 61.4091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5725 LenP2D= 18781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.18D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00257 0.00415 0.00940 0.01267 0.01372 0.01426 0.01598 0.01843 0.01912 0.01973 0.02017 0.02058 0.02103 0.02135 0.02143 0.02198 0.02408 0.03010 0.04262 0.05381 0.06921 0.07437 0.07829 0.10437 0.12873 0.15352 0.15708 0.16004 0.16017 0.16051 0.16140 0.16295 0.17448 0.18533 0.21460 0.21869 0.22853 0.22990 0.23329 0.24782 0.25205 0.26572 0.28282 0.31933 0.33432 0.33842 0.33912 0.33950 0.34109 0.34407 0.35224 0.36473 0.40597 0.41353 0.41593 0.41846 0.43827 0.44305 0.44833 0.45896 0.47598 0.50549 0.50888 0.56356 0.75751 0.87848 0.96090 11.53886 RFO step: Lambda=-3.64522509D-07. 1 2 0.00132273 0.00000092 0.00000112 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.09511 3.53138 5.41402 3.53862 2.43032 3.71059 2.38970 2.68416 2.64889 1.93221 2.04083 2.65970 2.65714 2.69060 2.69069 2.66340 2.06823 2.65543 2.07045 2.06164 2.07362 2.88466 2.08577 2.08498 2.08570 1.88538 2.60001 1.81538 1.35267 1.67015 1.84610 1.69481 2.24634 2.01206 2.02478 1.68410 2.06416 1.89927 2.09093 2.05600 2.13616 2.14372 2.04516 2.09430 2.08193 2.10360 2.09761 2.06550 2.08693 2.13072 2.08406 2.08377 2.11535 2.10441 2.09346 2.08531 2.15492 2.12864 1.99963 1.99212 1.90032 1.90036 1.89974 1.89778 1.86974 -1.12011 0.89499 0.69960 2.71471 2.31337 -1.95471 -3.13915 -0.01258 1.22061 -1.93601 -0.15105 2.97552 -0.48710 -2.63112 0.02130 -3.12196 -3.11890 0.02103 0.00588 -3.13460 -3.13712 0.00559 3.12337 -0.02718 -0.00248 3.13015 -3.12832 0.02095 -0.00217 -3.13609 3.13809 0.00114 -0.00179 -3.13875 3.14029 -0.00195 -0.00292 3.13802 0.00441 3.14128 -3.12825 0.00862 0.00483 -3.13611 3.13855 -0.00240 3.11450 0.98816 -1.04485 -0.02819 -2.15453 2.09564 0.00003 0.00033 -0.00010 -0.00005 0.00004 -0.00001 -0.00006 0.00002 -0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00001 0.00002 0.00001 0.00003 -0.00006 -0.00006 -0.00003 0.00003 0.00012 0.00008 -0.00001 0.00001 0.00000 0.00021 -0.00002 -0.00009 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00007 0.00008 -0.00074 0.00028 -0.00002 0.00116 -0.00003 -0.00001 0.00003 -0.00002 0.00009 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00046 -0.00078 -0.00007 -0.00003 -0.00057 0.00084 -0.00016 0.00000 0.00000 0.00000 0.00014 0.00095 -0.00001 0.00004 -0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00014 0.00013 0.00012 -0.00001 -0.00004 -0.00005 0.00000 -0.00003 0.00037 0.00083 0.00107 0.00153 0.00028 0.00074 -0.00052 -0.00064 -0.00082 -0.00094 -0.00068 -0.00080 -0.00034 -0.00148 -0.00157 -0.00125 -0.00127 -0.00095 0.00004 -0.00002 -0.00027 -0.00032 -0.00011 -0.00013 0.00002 0.00000 0.00005 0.00017 -0.00007 0.00004 0.00032 0.00051 -0.00002 0.00018 -0.00036 -0.00034 -0.00004 -0.00002 0.00003 -0.00017 0.00005 -0.00015 0.00008 0.00006 -0.00004 -0.00006 0.00043 0.00041 0.00047 0.00048 0.00047 0.00053 0.00000 0.00048 -0.00154 -0.00015 0.00012 -0.00086 0.00000 0.00001 -0.00015 0.00002 -0.00012 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00022 0.00004 0.00005 0.00000 -0.00010 -0.00045 0.00001 0.00012 0.00030 0.00040 0.00016 -0.00002 0.00008 -0.00006 0.00015 -0.00016 -0.00007 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00014 -0.00006 -0.00008 0.00007 -0.00009 0.00010 -0.00011 0.00011 -0.00008 -0.00017 -0.00022 -0.00025 -0.00030 0.00002 -0.00003 0.00066 0.00074 0.00067 0.00075 0.00045 0.00053 -0.00010 0.00003 0.00063 0.00054 0.00038 0.00029 -0.00049 -0.00060 -0.00024 -0.00034 -0.00001 -0.00005 -0.00009 -0.00014 0.00022 -0.00018 0.00030 -0.00009 0.00007 -0.00014 0.00017 -0.00004 0.00014 0.00006 0.00005 -0.00003 -0.00015 0.00007 -0.00010 0.00011 -0.00028 -0.00020 0.00013 0.00021 -0.00018 -0.00001 0.00008 -0.00007 0.00010 0.00019 -0.00006 0.00056 -0.00228 0.00013 0.00010 0.00030 -0.00003 0.00001 -0.00012 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00016 0.00002 0.00008 -0.00002 0.00036 -0.00123 -0.00006 0.00009 -0.00027 0.00124 -0.00001 -0.00002 0.00008 -0.00006 0.00030 0.00079 -0.00007 0.00009 -0.00011 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00014 -0.00020 0.00005 0.00019 -0.00010 0.00006 -0.00016 0.00011 -0.00011 0.00020 0.00061 0.00082 0.00123 0.00030 0.00071 0.00014 0.00010 -0.00015 -0.00019 -0.00023 -0.00027 -0.00044 -0.00144 -0.00094 -0.00071 -0.00089 -0.00066 -0.00045 -0.00062 -0.00050 -0.00067 -0.00011 -0.00018 -0.00007 -0.00014 0.00027 -0.00001 0.00023 -0.00005 0.00039 0.00038 0.00015 0.00014 -0.00021 -0.00028 0.00001 -0.00005 -0.00012 -0.00011 -0.00005 -0.00004 -0.00020 -0.00013 0.00009 0.00015 0.00024 0.00040 0.00055 0.00041 0.00057 0.00072 3.09505 3.53193 5.41174 3.53875 2.43042 3.71089 2.38967 2.68417 2.64877 1.93221 2.04081 2.65968 2.65714 2.69058 2.69070 2.66340 2.06821 2.65542 2.07045 2.06164 2.07361 2.88450 2.08579 2.08506 2.08568 1.88574 2.59878 1.81533 1.35276 1.66987 1.84735 1.69480 2.24632 2.01215 2.02472 1.68439 2.06495 1.89920 2.09102 2.05589 2.13618 2.14375 2.04514 2.09429 2.08193 2.10364 2.09758 2.06548 2.08696 2.13071 2.08405 2.08377 2.11535 2.10442 2.09348 2.08529 2.15506 2.12844 1.99968 1.99231 1.90022 1.90041 1.89958 1.89789 1.86963 -1.11991 0.89560 0.70042 2.71594 2.31367 -1.95400 -3.13901 -0.01248 1.22046 -1.93620 -0.15128 2.97525 -0.48754 -2.63257 0.02036 -3.12266 -3.11979 0.02038 0.00543 -3.13521 -3.13762 0.00492 3.12326 -0.02736 -0.00255 3.13002 -3.12805 0.02094 -0.00194 -3.13614 3.13848 0.00151 -0.00165 -3.13861 3.14007 -0.00223 -0.00290 3.13797 0.00429 3.14118 -3.12831 0.00857 0.00464 -3.13624 3.13864 -0.00225 3.11474 0.98856 -1.04430 -0.02778 -2.15396 2.09636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000045 0.005119 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.940365e-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 R24 R25 1 1 1 1 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 2 3 7 8 7 25 14 9 14 20 21 10 11 12 13 12 16 13 17 18 19 15 22 23 24 1.6379 1.8687 2.865 1.8726 1.2861 1.9636 1.2646 1.4204 1.4017 1.0225 1.08 1.4075 1.4061 1.4238 1.4238 1.4094 1.0945 1.4052 1.0956 1.091 1.0973 1.5265 1.1037 1.1033 1.1037 -DE/DX = 0.0|-DE/DX = 0.0003|-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|-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 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 A40 2 2 2 3 3 7 7 9 9 14 1 1 4 1 1 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 5 5 6 14 14 14 22 22 23 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 7 8 7 8 8 25 14 20 20 4 21 21 10 11 11 12 13 13 12 16 16 13 17 17 10 18 18 11 19 19 6 15 15 22 23 24 23 24 24 108.0242 148.9697 104.0139 77.5022 95.6923 105.7739 97.1054 128.7057 115.2826 116.0116 96.4917 118.2674 108.8203 119.8015 117.7998 122.3928 122.8263 117.1793 119.9943 119.2859 120.5276 120.1845 118.3445 119.5726 122.0815 119.4076 119.3913 121.2005 120.574 119.9466 119.4794 123.4677 121.962 114.5703 114.1402 108.8802 108.8824 108.8473 108.7349 107.1282 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 8 8 2 2 3 3 7 7 25 25 14 14 20 20 9 9 20 20 1 1 11 11 1 1 10 10 6 6 13 13 6 6 12 12 8 8 16 16 8 8 17 17 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 4 21 4 21 4 21 10 11 10 11 10 11 1 21 12 13 12 13 5 15 5 15 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 9 18 9 18 9 19 9 19 22 23 24 22 23 -64.1775 51.2794 40.0844 155.5413 132.5463 -111.9968 -179.86 -0.7208 69.9357 -110.9251 -8.6543 170.4849 -27.9085 -150.7523 1.2204 -178.8749 -178.6996 1.2051 0.337 -179.5991 -179.7435 0.3204 178.9561 -1.5572 -0.1422 179.3446 -179.2398 1.2001 -0.1244 -179.6845 179.7994 0.0651 -0.1027 -179.837 179.9253 -0.112 -0.1672 179.7955 0.2529 179.9822 -179.2357 0.4937 0.277 -179.6859 179.8254 -0.1374 178.4475 56.6174 -59.8657 -1.6153 -123.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:15,12,13,10,11,14,9,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;;s1s4;s1;s6;s8;s8;s9s10;s9s11;s5s6;s14;s10;s11;s12;s13;s6;s7;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447679 0.000000 1.442727 2.521484 0.000000 2.566917 3.235540 2.776449 0.000000 6.808861 7.766581 7.108637 8.325420 0.000000 5.939249 6.526364 6.598165 7.838124 2.309152 0.000000 1.768740 2.601936 2.576743 1.415042 7.153834 6.502858 0.000000 1.719694 2.576190 2.606719 3.888982 5.207033 4.219862 2.673474 0.000000 4.519154 5.161438 5.205774 6.463970 2.913135 1.421429 5.142025 2.799516 0.000000 2.714053 3.872863 3.065332 4.396561 4.137225 3.738601 3.279678 1.400933 2.418074 0.000000 2.704967 2.882389 3.792107 4.934393 5.267218 3.699222 3.641528 1.401554 2.423285 2.423224 0.000000 4.010280 5.000780 4.416855 5.708018 2.800043 2.482282 4.511887 2.427247 1.408070 1.391955 2.805971 0.000000 4.001841 4.269380 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4.871285 6.909089 4.388362 2.427441 6.181372 2.414090 1.423849 2.827661 1.405193 2.466071 0.000000 7.092501 7.836676 7.454092 8.907024 1.264572 1.401733 8.032056 5.240477 2.544096 4.475783 4.989375 3.070576 3.775982 0.000000 8.497460 9.108460 8.866911 10.423823 2.443982 2.464650 9.552700 6.628013 3.845408 5.968757 6.187182 4.573784 4.853304 1.526498 0.000000 2.973542 4.476483 3.197802 3.763215 4.702706 4.666566 2.897107 2.177996 3.442296 1.094458 3.452137 2.176098 3.921979 5.165945 6.689700 0.000000 2.906701 2.404766 3.932889 6.129365 6.433305 4.619105 5.610293 2.167523 3.462960 3.446713 1.095635 3.945638 2.193262 5.947029 7.042397 4.339770 0.000000 5.031130 6.196684 5.276937 6.261658 2.178070 2.740012 5.380304 3.429378 2.177637 2.183972 3.941313 1.090972 3.450067 2.774198 4.289613 2.524893 5.036572 0.000000 4.984744 4.901511 5.742816 7.913244 4.897033 2.639020 7.215167 3.410973 2.188908 3.924962 2.167085 3.459794 1.097310 4.037542 4.811266 5.019268 2.527254 4.354873 0.000000 6.549515 6.873549 7.094798 8.999127 3.222690 1.022479 8.188538 4.713278 2.074492 4.520644 3.933326 3.377753 2.530791 2.065774 2.528825 5.498666 4.647825 3.744279 2.291917 0.000000 3.507853 4.843595 4.028099 1.927803 8.133055 8.084693 1.079963 4.531335 6.782410 4.428194 5.830189 5.690469 6.832299 8.646794 10.155932 3.656980 6.207655 6.024016 7.843430 8.823050 0.000000 8.630369 9.046827 9.075779 10.835799 3.366627 2.574892 9.984440 6.765285 3.985992 6.323117 6.102149 4.991766 4.706573 2.219587 1.103743 7.163927 6.831027 4.929701 4.417404 2.184845 10.594458 0.000000 9.087990 9.750814 9.578609 10.924083 2.743324 3.203903 9.970680 7.239201 4.513741 6.508806 6.862763 5.117826 5.560570 2.153490 1.103324 7.161773 7.732924 4.723352 5.546212 3.319921 10.484812 1.795098 0.000000 9.069776 9.732158 9.232297 10.826095 2.763147 3.183350 10.031812 7.216282 4.492144 6.486053 6.840749 5.096587 5.538630 2.153802 1.103707 7.136697 7.710246 4.703351 5.524694 3.290340 10.699029 1.794149 1.775605 0.000000 2.351580 3.473192 1.010627 1.963562 7.802393 7.298162 2.476749 3.484601 5.942762 3.801108 4.609170 5.108972 5.725465 8.078415 9.535359 3.392513 4.833655 5.694682 6.648714 7.897803 3.441176 9.824700 10.195521 9.883002 0.000000 1.1144805 0.2140688 0.1866507 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5628 LenP2D= 18193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.07D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.48794588472 -1117.31411974792 0.173826136793 -1117.88754062990 -0.573420881980 -1117.96963142177 -0.082090791869 -1118.06088483079 -0.091253409018 -1118.06586781664 -0.004982985847 -1118.06729931904 -0.001431502401 -1118.06747875215 -0.000179433117 -1118.06748780311 -0.000009050954 -1118.06748970352 -0.000001900413 -1118.06751092106 -0.000021217544 -1118.06751107902 -0.000000157959 -1118.06751106347 0.000000015559 -1118.06751121002 -0.000000146550 -1118.06751122189 -0.000000011877 -1118.06751122283 -0.000000000936 -1118.06751122288 -0.000000000056 -1118.06751122289 -0.000000000009 -1118.06751122293 -0.000000000038 -1118.06751122 19 1.115682578037e+03 -4.869298702628e+03 1.516213765904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79570023e+00 -1.03092708e+00 -1.05784158e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.070603287 -0.003058097 -0.091233479 0.070258284 -0.173608498 0.039683091 0.050825727 0.150646251 0.101963988 0.027654404 0.040980637 -0.005250904 0.013417541 0.072651760 -0.005689129 0.000552258 0.004984181 -0.000240687 -0.010888282 0.015243194 -0.048472758 -0.060191161 -0.003210888 -0.003744103 -0.017025350 -0.009869812 -0.000821963 0.008486252 0.010079789 -0.000192684 0.011749817 -0.015422291 0.000523194 -0.004838898 0.015051747 -0.000713224 -0.002933239 0.005550082 0.000084471 -0.001476665 -0.071377698 0.006149741 -0.020380183 0.002606277 -0.001304146 0.000221662 -0.000889409 0.000274247 0.000388699 0.002531700 -0.000076072 0.002311567 -0.005481110 0.000405658 -0.003308402 -0.005084934 0.000179714 -0.001355920 0.001974903 -0.000263305 -0.007871142 -0.010089495 0.006406785 0.001900174 -0.004105138 -0.002934802 0.003864273 -0.000158735 0.000216564 0.001499091 -0.003450398 0.003722957 0.007742776 -0.016494018 0.001326845 0.173608498 0.037852502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.18267233320 -1118.18307656880 -0.000404235595 -1118.18274410812 0.000332460684 -1118.18305515619 -0.000311048075 -1118.18308817744 -0.000033021251 -1118.18309069770 -0.000002520254 -1118.18312259389 -0.000031896191 -1118.18312255182 0.000000042069 -1118.18312245868 0.000000093139 -1118.18312249877 -0.000000040089 -1118.18312277616 -0.000000277397 -1118.18312278416 -0.000000007994 -1118.18312278515 -0.000000000989 -1118.18312278522 -0.000000000074 -1118.18312278525 -0.000000000026 -1118.18312278526 -0.000000000009 -1118.18312279 16 1.113893786932e+03 -4.725186191703e+03 1.446180287905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S 0.74125 1.22702 0.98192 1.00238 1.16490 0.76447 1.79680 1.79255 1.79824 0.21003 0.21024 0.21010 0.68882 0.63465 0.69959 0.47586 0.28156 0.55812 1.13287 0.85890 0.98250 1.01704 1.23482 0.88516 1.13301 0.50897 0.32496 0.47232 1.13265 0.85920 0.96353 0.97103 1.20984 1.05662 1.06598 0.48471 0.37346 0.47271 1.13277 0.85893 0.99552 0.93124 1.18897 0.88509 1.19865 0.33787 0.32239 0.35121 1.13252 0.85920 0.97372 0.86255 1.30807 1.04794 1.02260 0.42944 0.26102 0.35091 1.15917 0.83109 0.82688 0.74219 0.96973 1.01909 1.12592 0.14018 0.21427 0.42539 1.16046 0.82984 0.96186 0.88396 1.07906 0.69446 0.91675 0.25852 0.23205 0.12223 1.17443 0.81393 0.74757 0.61165 0.80080 0.92582 0.85303 -0.04180 0.07703 0.22365 1.17442 0.81410 0.76926 0.30967 0.81167 0.92907 0.82116 -0.10779 -0.14983 0.12824 1.17440 0.81401 0.75548 0.55205 0.92562 0.90601 0.77760 -0.01722 0.10918 0.20417 1.17438 0.81406 0.75542 0.54105 0.91969 0.92111 0.77327 -0.05351 0.15186 0.18957 1.17435 0.81407 0.75293 0.55415 0.91730 0.91402 0.79252 0.02871 0.16143 0.21393 1.17434 0.81410 0.74740 0.55690 0.91985 0.89244 0.81521 0.13995 0.12940 0.23951 1.17459 0.81418 0.79585 0.24208 0.89804 0.81843 0.74907 0.07133 0.07112 0.13728 1.17419 0.81432 0.72648 0.71962 0.87139 0.92925 0.93888 0.15397 0.21319 0.23680 0.51005 0.21873 0.50424 0.20260 0.50306 0.18027 0.51397 0.25637 0.49625 0.19592 0.50215 0.23640 0.51096 0.27407 0.50299 0.23471 0.50278 0.23435 0.46475 0.15609 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 24 25 S O O O O N N C C C C C C C C H H H H H H H H H H 0.761495 -0.550548 -0.589746 -0.202638 -0.247965 -0.453901 -0.139194 -0.186100 0.500043 -0.201296 -0.186885 -0.323402 -0.429097 0.228055 -0.778092 0.271224 0.293160 0.316671 0.229656 0.307828 0.261444 0.214973 0.262299 0.262864 0.379152 0.00000 -1.70809958e+00 -5.05539626e-01 -9.36611083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3416 -1.2850 -2.3806 5.1154 -84.4824 -99.0314 -92.5499 22.1257 -21.5930 -2.0255 7.5388 -7.0102 -0.5287 22.1257 -21.5930 -2.0255 -181.8141 54.1104 31.3996 -42.3584 8.0110 -14.7413 5.4235 25.5533 24.0154 -6.6735 -5249.8112 -936.3381 -338.3762 238.2047 -178.3416 110.1941 130.8045 -26.0513 118.6265 -1242.4512 -913.7090 -204.7025 67.8957 -25.0132 47.0202 0 -1118.1831228 9.79E-9 6.781E-5 5.6049374,-5.2118866,-0.3930508,16.4499157,-16.0538336,-1.5059014 C01 [X(C8H10N2O4S1)] -1.7080996 -0.5055396 -0.9366111 @ -0.000148380 -0.000114568 -0.000313012 0.000004938 -0.000029625 -0.000004838 0.000068768 0.000242780 0.000215075 0.000036308 0.000038352 -0.000037497 -0.000038125 -0.000032496 0.000040636 -0.000040750 0.000016801 0.000030469 -0.000008093 -0.000197711 0.000075914 0.000055525 -0.000020936 -0.000007949 0.000010573 0.000027201 -0.000040857 -0.000002256 -0.000013933 -0.000025420 0.000017194 0.000016731 0.000046285 -0.000011987 0.000011279 0.000041103 -0.000007579 -0.000027969 -0.000010551 0.000000834 -0.000015043 -0.000073034 0.000129895 0.000011609 0.000038253 -0.000008608 0.000001948 0.000005983 -0.000005871 -0.000008548 -0.000003642 0.000002627 -0.000010268 -0.000014253 0.000008093 0.000002050 -0.000000834 -0.000006957 0.000014214 0.000018681 -0.000004895 0.000046831 0.000037750 -0.000033939 -0.000008266 -0.000008573 -0.000010223 0.000005650 -0.000012261 -0.000014323 0.000007969 -0.000004525 0.000007232 0.000035947 0.000007097 220.1615999999999 AuxInfo=1/0/N:15,12,13,10,11,14,9,8,6,5,3,2,1;7,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.3;1.2,2.1/rA:25S3O1OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;;s4;s1;s6;s8;s8;s9s10;s9s11;s5s6;s14;s10;s11;s12;s13;s6;s7;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000283995 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:15,12,13,10,11,14,9,8,6,5,3,2,1;7,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.3;1.2,2.1/rA:25S3O1OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;;s4;s1;s6;s8;s8;s9s10;s9s11;s5s6;s14;s10;s11;s12;s13;s6;s7;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25940.inp" -scrdir="/scratch/" chk=000283995-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 000283995 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 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 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| 0.000232 0.000065 0.139830 0.034419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.051375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.9290577799 178 412 178 60 60 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 25 25 25 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 0 0 220.1615999999999 AuxInfo=1/0/N:15,12,13,10,11,14,9,8,6,5,3,2,1;7,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.3;1.2,2.1/rA:25S3O1OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;;s4;s1;s6;s8;s8;s9s10;s9s11;s5s6;s14;s10;s11;s12;s13;s6;s7;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637861 0.000000 1.868723 2.840564 0.000000 3.270354 4.570329 2.860980 0.000000 7.058909 8.037258 7.313001 8.430309 0.000000 6.087776 6.643887 6.571428 8.285487 2.349265 0.000000 2.864976 4.351151 3.063175 1.286070 7.540402 7.445652 0.000000 1.872556 2.770277 2.773582 4.514487 5.303367 4.216008 3.825092 0.000000 4.669386 5.298023 5.216404 6.939451 2.987791 1.420397 6.120255 2.797041 0.000000 2.847296 4.087978 3.315781 4.529321 4.257123 3.767119 3.696434 1.407454 2.446290 0.000000 2.817724 2.945323 3.744468 5.822025 5.385879 3.726566 5.181712 1.406100 2.457094 2.465451 0.000000 4.160739 5.195562 4.562426 5.870502 2.899243 2.497474 5.011314 2.430651 1.423804 1.409409 2.850480 0.000000 4.129442 4.342835 4.871285 6.909089 4.388362 2.427441 6.181371 2.414090 1.423849 2.827661 1.405193 2.466070 0.000000 7.092501 7.836675 7.454092 8.907023 1.264572 1.401732 8.032056 5.240477 2.544096 4.475783 4.989375 3.070575 3.775982 0.000000 8.497460 9.108459 8.866910 10.423823 2.443982 2.464650 9.552700 6.628013 3.845407 5.968757 6.187182 4.573784 4.853304 1.526499 0.000000 2.973542 4.476482 3.197802 3.763215 4.702705 4.666566 2.897108 2.177996 3.442295 1.094458 3.452137 2.176098 3.921979 5.165945 6.689700 0.000000 2.906701 2.404766 3.932889 6.129365 6.433304 4.619104 5.610293 2.167523 3.462960 3.446713 1.095635 3.945638 2.193262 5.947028 7.042396 4.339770 0.000000 5.031130 6.196683 5.276937 6.261658 2.178069 2.740013 5.380304 3.429379 2.177637 2.183973 3.941313 1.090972 3.450067 2.774198 4.289613 2.524893 5.036572 0.000000 4.984745 4.901511 5.742816 7.913244 4.897033 2.639020 7.215167 3.410974 2.188908 3.924963 2.167086 3.459794 1.097311 4.037541 4.811265 5.019268 2.527254 4.354873 0.000000 6.549516 6.873549 7.094798 8.999127 3.222689 1.022478 8.188538 4.713278 2.074492 4.520644 3.933327 3.377753 2.530791 2.065774 2.528824 5.498666 4.647825 3.744279 2.291917 0.000000 3.507854 4.843595 4.028100 1.927803 8.133055 8.084693 1.079963 4.531335 6.782410 4.428194 5.830189 5.690470 6.832299 8.646794 10.155932 3.656980 6.207656 6.024016 7.843431 8.823050 0.000000 8.630369 9.046827 9.075779 10.835799 3.366628 2.574892 9.984440 6.765285 3.985992 6.323117 6.102149 4.991766 4.706573 2.219587 1.103743 7.163927 6.831027 4.929701 4.417404 2.184845 10.594458 0.000000 9.087990 9.750813 9.578609 10.924083 2.743324 3.203902 9.970680 7.239201 4.513741 6.508806 6.862763 5.117826 5.560570 2.153491 1.103325 7.161773 7.732924 4.723352 5.546212 3.319920 10.484812 1.795099 0.000000 9.069776 9.732157 9.232297 10.826095 2.763147 3.183349 10.031812 7.216282 4.492144 6.486053 6.840749 5.096587 5.538630 2.153802 1.103707 7.136696 7.710245 4.703350 5.524693 3.290339 10.699029 1.794148 1.775605 0.000000 2.351579 3.473191 1.010627 1.963562 7.802393 7.298163 2.476749 3.484601 5.942762 3.801108 4.609170 5.108972 5.725464 8.078415 9.535359 3.392513 4.833655 5.694682 6.648714 7.897804 3.441177 9.824700 10.195522 9.883002 0.000000 C8H10N2O4S 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 0 0 220.1615999999999 AuxInfo=1/0/N:15,12,13,10,11,14,9,8,6,5,3,2,1;7,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.3;1.2,2.1/rA:25S3O1OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;;s4;s1;s6;s8;s8;s9s10;s9s11;s5s6;s14;s10;s11;s12;s13;s6;s7;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1144807 0.2140688 0.1866507 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= 6555 NPrTT= 33240 LenC2= 5628 LenP2D= 18193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.07D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.61891761548 -1117.60945279344 0.009464822037 -1113.88677563910 3.722677154340 -1116.66260358670 -2.775827947599 -1114.72634989153 1.936253695172 -1118.02966851423 -3.303318622700 -1115.34547952766 2.684188986570 -1116.69450316512 -1.349023637463 -1118.08262446796 -1.388121302836 -1118.16490047264 -0.082276004684 -1118.17963544718 -0.014734974542 -1118.18272627915 -0.003090831972 -1118.18287654260 -0.000150263444 -1118.18304748133 -0.000170938734 -1118.18308178988 -0.000034308549 -1118.18309637426 -0.000014584373 -1118.18312833758 -0.000031963325 -1118.18315589637 -0.000027558785 -1118.18316326771 -0.000007371345 -1118.18308532403 0.000077943678 -1118.18308530237 0.000000021660 -1118.18308460836 0.000000694012 -1118.18308540305 -0.000000794692 -1118.18308557538 -0.000000172328 -1118.18308559509 -0.000000019708 -1118.18308559559 -0.000000000506 -1118.18308559573 -0.000000000139 -1118.18308559577 -0.000000000032 -1118.18308559574 0.000000000027 -1118.18308559574 0.000000000001 -1118.18308560 30 1.113893967210e+03 -4.725186778032e+03 1.446180667446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 2.11D+03 2.86D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 1.17D+03 6.43D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 5.84D+00 5.33D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 4.30D-03 8.70D-03. 65 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 1.21D-06 1.17D-04. 11 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 8.09D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.11D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.605 19.722 174.513 -2.695 -3.958 82.239 441.373 97.021 677.757 8.799 12.073 169.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.500S 2018-03-26T18:50:07.000+02:00 -88.23286 -18.85455 -18.77915 -18.76555 -18.75570 -14.13009 -14.06520 -10.02792 -9.98055 -9.95150 -9.93454 -9.93417 -9.93344 -9.92268 -9.92107 -7.82715 -5.84799 -5.84627 -5.83999 -1.07503 -0.97069 -0.94057 -0.88844 -0.88496 -0.80156 -0.72674 -0.70398 -0.68879 -0.68255 -0.64337 -0.59314 -0.57354 -0.53529 -0.50977 -0.47250 -0.46302 -0.45053 -0.44671 -0.42633 -0.42298 -0.41564 -0.41492 -0.39879 -0.39139 -0.38328 -0.37420 -0.36494 -0.35958 -0.35459 -0.33680 -0.32901 -0.31794 -0.29063 -0.25648 -0.24946 -0.24347 -0.22692 -0.22217 -0.21915 -0.21217 -0.18369 -0.10414 -0.06256 -0.05995 -0.01968 -0.01690 -0.00775 0.02944 0.04109 0.07935 0.08375 0.09739 0.09957 0.11497 0.12836 0.13380 0.14868 0.15243 0.15551 0.16673 0.17849 0.18279 0.20904 0.23211 0.23867 0.25358 0.25522 0.25962 0.28747 0.28996 0.30191 0.31286 0.31707 0.32601 0.33669 0.34489 0.35858 0.36991 0.37330 0.38440 0.38850 0.39565 0.40928 0.41344 0.42401 0.42977 0.43974 0.46478 0.47906 0.48715 0.49304 0.51181 0.52602 0.55435 0.56654 0.58266 0.59573 0.60297 0.61095 0.61866 0.62883 0.64610 0.65279 0.67205 0.69138 0.71569 0.72102 0.74259 0.75553 0.77981 0.78254 0.80729 0.81802 0.82797 0.83192 0.86705 0.90528 0.92607 0.93074 0.93965 0.97465 0.98241 1.01133 1.03733 1.03990 1.05999 1.07529 1.11751 1.12775 1.18795 1.20365 1.27479 1.33244 1.35719 1.38697 1.45001 1.47439 1.56036 1.66265 5.03433 5.07839 5.16217 7.39307 22.26484 22.39017 22.53093 22.55278 22.59325 22.60916 22.69065 22.75938 31.21915 31.47103 41.34606 41.39574 41.45577 41.52519 191.63614 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 24 25 S O O O O N N C C C C C C C C H H H H H H H H H H 0.761517 -0.550554 -0.589780 -0.202626 -0.247937 -0.453950 -0.139223 -0.186133 0.500014 -0.201236 -0.186852 -0.323160 -0.429210 0.227992 -0.778075 0.271198 0.293148 0.316643 0.229676 0.307826 0.261437 0.214971 0.262294 0.262866 0.379154 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 S O O O O N N C C C C C C C C 0.761517 -0.550554 -0.210626 -0.202626 -0.247937 -0.146124 0.122213 -0.186133 0.500014 0.069961 0.106296 -0.006516 -0.199534 0.227992 -0.037944 0.00000 -1.69013381e+00 -3.16488884e-02 -1.09222082e+00 2.56605221e+02 1.97223404e+01 1.74512823e+02 -2.69523834e+00 -3.95821076e+00 8.22390371e+01 -11.5976 -2.7423 -2.1949 -0.0011 -0.0011 0.0007 15.3582 25.7090 32.6994 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 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|A|A|A|A|A|A 14.2633 25.6038 32.4723 49.7033 55.9245 75.4749 100.6942 116.3114 132.0411 148.2427 181.6246 191.4997 197.1276 263.3634 289.2059 325.1095 359.5344 383.9471 412.7891 415.9437 444.8564 508.8653 528.4408 534.5423 550.4977 597.0561 621.5987 650.7530 675.8012 729.9368 823.7628 840.9665 861.6858 866.9578 930.9221 974.5271 988.6002 994.8309 996.7271 1040.4171 1052.7416 1119.6231 1167.9648 1182.5519 1215.1179 1262.4373 1297.2464 1314.8333 1366.8493 1390.4470 1409.2779 1447.7959 1458.0146 1468.8029 1477.0076 1499.3867 1592.7080 1600.8457 1629.7255 2820.7382 2997.6157 3098.7122 3101.7438 3120.8907 3151.0688 3159.5248 3196.4677 3288.0090 3533.2124 1.1419 8.7279 4.3412 5.2300 3.9534 4.4116 4.8556 7.1882 5.6350 8.0272 6.5501 8.6217 7.8152 6.7177 6.5507 7.7664 4.9381 3.7463 2.6702 1.6547 6.1097 5.1401 2.0081 1.5347 4.2405 3.1154 6.9675 1.1989 6.2436 3.3221 4.8194 1.3804 2.1511 3.6982 6.2517 1.3352 3.1995 1.8477 1.3748 1.6406 2.4026 1.3232 1.1181 1.1294 3.4139 1.8388 1.4487 7.1586 4.2693 1.2248 4.7404 1.0451 1.2116 1.1298 2.1523 2.3035 6.7537 5.5827 4.9247 1.0752 1.0363 1.0994 1.0993 1.0894 1.0951 1.0915 1.0953 1.0678 1.0765 0.0001 0.0034 0.0027 0.0076 0.0073 0.0148 0.0290 0.0573 0.0579 0.1039 0.1273 0.1863 0.1789 0.2745 0.3228 0.4836 0.3761 0.3254 0.2681 0.1687 0.7124 0.7842 0.3304 0.2584 0.7571 0.6543 1.5862 0.2991 1.6800 1.0429 1.9269 0.5752 0.9410 1.6377 3.1921 0.7471 1.8424 1.0774 0.8047 1.0464 1.5689 0.9773 0.8986 0.9305 2.9698 1.7266 1.4364 7.2915 4.6995 1.3951 5.5470 1.2907 1.5175 1.4360 2.7665 3.0512 10.0940 8.4293 7.7066 5.0405 5.4864 6.2197 6.2311 6.2515 6.4064 6.4199 6.5938 6.8015 7.9176 0.2811 2.6550 10.6436 3.4512 24.2669 5.4884 2.1781 13.3603 4.2567 4.4876 8.9795 15.1208 6.1065 7.4687 21.5054 7.5430 23.4256 4.5936 14.1027 73.7858 17.2870 29.3480 61.1380 100.7367 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