Gaussian 09 GINC-KIMIK2069 CBGUSER 000216902 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.62649999999985 0 1 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4335.inp" -scrdir="/scratch/" chk=000216902.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 11 11 12 12 13 14 15 15 15 8 14 6 10 13 10 13 18 7 8 9 11 10 16 12 17 14 19 15 20 21 22 1.7676 1.7432 1.7319 1.3885 1.415 1.2094 1.3981 1.4174 1.0267 1.3487 1.4376 1.4525 1.3704 1.3731 1.075 1.4399 1.0821 1.3647 1.082 1.5164 1.0772 1.1115 1.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 10 10 13 3 6 6 8 2 2 7 7 7 10 3 3 5 8 8 12 11 11 14 4 4 5 2 2 12 1 1 1 13 13 21 2 3 5 5 5 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 14 10 13 18 18 7 8 9 9 7 11 11 10 16 16 5 9 9 12 17 17 14 19 19 5 15 15 12 20 20 13 21 22 21 22 22 92.7685 107.1025 121.8513 116.3819 121.651 108.6166 123.5534 109.7357 126.7109 120.0943 110.3089 129.5968 104.6166 127.1038 128.2796 113.7275 109.9286 136.3413 112.8928 124.8839 122.2233 113.4456 121.6483 124.9061 121.9594 123.1738 114.8173 110.5842 121.3675 128.0483 111.6265 109.2901 108.6936 111.0096 109.1632 106.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 10 6 6 13 13 18 18 10 10 18 18 3 3 6 6 9 9 6 6 8 8 2 2 7 7 7 7 16 16 8 8 17 17 11 11 19 19 4 4 4 5 5 5 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 14 14 6 10 10 10 10 10 10 13 13 13 13 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 7 11 12 20 7 5 9 3 9 3 9 4 15 4 15 8 9 2 11 2 11 10 16 10 16 12 17 12 17 3 5 3 5 14 19 14 19 2 20 2 20 1 21 22 1 21 22 -179.9966 -0.0189 0.0168 -179.9965 0.0656 179.4592 -0.0487 178.4867 -2.1835 2.3381 -178.332 1.9598 179.4769 177.9062 -4.5766 179.9696 -0.0585 0.5676 -179.4053 -179.3994 0.6277 0.0276 179.9276 179.9984 -0.1016 0.0162 -179.9576 179.9912 0.0174 0.0137 -179.3338 -179.8848 0.7678 -0.0038 -179.9928 179.9708 -0.0182 -0.0106 -179.9962 179.978 -0.0076 -135.7033 102.0925 -15.5192 46.8134 -75.3908 166.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31709 LenC2= 5341 LenP2D= 17353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.01433 0.01563 0.01566 0.01613 0.01621 0.01663 0.01764 0.01801 0.01953 0.01963 0.02070 0.02112 0.02168 0.02273 0.03015 0.03524 0.06806 0.07237 0.13362 0.14835 0.16000 0.16008 0.16025 0.16031 0.16141 0.18219 0.21889 0.22230 0.23123 0.23885 0.24300 0.24783 0.24965 0.26322 0.26570 0.27781 0.28607 0.31096 0.32069 0.32407 0.32495 0.33836 0.35742 0.35792 0.36395 0.36662 0.37588 0.38442 0.39119 0.40880 0.42486 0.43356 0.43528 0.46069 0.47862 0.50399 0.54106 0.55300 0.93601 RFO step: Lambda=-7.19489545D-07. 1 2 3 0.00139106 0.00000152 0.00000000 0.00000126 0.00000077 0.00000077 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 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 3.57249 3.42161 3.38330 2.78788 2.64227 2.38899 2.63232 2.62035 1.94226 2.58258 2.74580 2.73276 2.63427 2.61180 2.04853 2.71787 2.06523 2.62169 2.06400 2.88948 2.05737 2.07844 2.07833 1.57028 1.88039 2.16252 2.05662 2.06404 1.81822 2.10121 1.96805 2.21393 2.11460 1.93593 2.23266 1.82319 2.24889 2.21111 1.99849 1.93493 2.34977 1.98559 2.14552 2.15207 1.97502 2.15692 2.15124 2.16817 2.06559 2.04943 1.95796 2.07577 2.24946 2.00925 1.85577 1.85578 1.90995 1.91057 1.92062 3.14092 0.00021 -0.00022 3.14107 -0.00134 -3.14096 0.00084 -3.13791 0.00342 0.00205 -3.13981 -0.00197 3.13840 3.14127 -0.00155 -3.14039 0.00139 0.00895 -3.13368 -3.13285 0.00769 -0.00092 -3.14077 3.14087 0.00103 -0.00015 -3.14098 -3.14078 0.00157 -0.00001 -3.14134 3.13989 -0.00144 -0.00002 -3.14146 3.14080 -0.00063 0.00019 -3.14107 -3.14156 0.00037 3.14073 1.05247 -1.05372 0.00028 -2.08798 2.08902 0.00009 0.00008 0.00009 -0.00015 -0.00001 0.00010 0.00003 -0.00006 0.00002 0.00006 -0.00009 -0.00004 -0.00012 -0.00001 0.00001 -0.00004 -0.00002 -0.00014 -0.00002 -0.00022 -0.00004 -0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00008 -0.00001 -0.00007 0.00008 -0.00009 -0.00002 0.00011 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 -0.00002 -0.00006 0.00008 -0.00026 0.00006 0.00005 0.00007 0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00007 -0.00004 -0.00001 0.00004 -0.00007 0.00025 0.00001 0.00002 0.00018 -0.00011 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00011 -0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00004 -0.00004 0.00001 0.00008 -0.00009 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00008 -0.00023 0.00015 -0.00001 -0.00005 0.00007 0.00003 -0.00008 -0.00004 0.00002 0.00002 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00009 -0.00003 0.00002 -0.00005 0.00025 0.00017 -0.00041 0.00029 -0.00063 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00010 0.00003 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00020 0.00027 0.00017 -0.00045 -0.00038 -0.00048 0.00003 0.00054 0.00052 -0.00066 0.00022 0.00026 -0.00001 -0.00010 0.00004 0.00016 -0.00023 -0.00008 -0.00016 -0.00003 0.00003 -0.00013 -0.00001 -0.00018 -0.00002 -0.00066 -0.00007 -0.00006 0.00004 -0.00017 -0.00005 0.00009 -0.00004 -0.00005 0.00029 -0.00008 -0.00027 0.00034 -0.00031 -0.00006 0.00036 0.00009 0.00021 -0.00029 -0.00014 -0.00007 0.00021 0.00014 -0.00035 0.00022 0.00012 0.00028 -0.00040 0.00014 0.00020 -0.00034 -0.00003 -0.00043 0.00046 -0.00125 0.00029 0.00019 0.00021 0.00012 0.00050 -0.00068 -0.00081 0.00087 0.00043 0.00178 -0.00159 -0.00131 -0.00073 -0.00110 -0.00049 -0.00086 0.00153 0.00243 0.00129 0.00218 -0.00094 -0.00166 -0.00080 -0.00065 0.00003 0.00018 0.00092 0.00033 0.00015 -0.00045 0.00057 0.00027 0.00043 0.00013 0.00030 0.00067 0.00088 0.00125 0.00010 -0.00028 0.00040 0.00002 -0.00073 -0.00023 -0.00035 0.00014 -0.00059 -0.00027 -0.00109 -0.00143 -0.00111 -0.00193 0.00028 0.00055 0.00054 -0.00048 0.00010 0.00027 0.00001 -0.00014 0.00007 0.00017 -0.00025 -0.00012 -0.00020 -0.00001 0.00002 -0.00015 -0.00002 -0.00023 -0.00003 -0.00077 -0.00009 -0.00006 0.00003 -0.00017 -0.00012 0.00009 -0.00001 -0.00008 0.00031 -0.00009 -0.00028 0.00038 -0.00035 -0.00007 0.00041 0.00009 0.00025 -0.00034 -0.00014 0.00001 0.00013 0.00015 -0.00038 0.00023 0.00013 0.00030 -0.00043 0.00022 -0.00003 -0.00019 -0.00004 -0.00049 0.00053 -0.00122 0.00021 0.00015 0.00023 0.00013 0.00056 -0.00069 -0.00081 0.00088 0.00044 0.00181 -0.00168 -0.00134 -0.00070 -0.00116 -0.00024 -0.00069 0.00112 0.00271 0.00066 0.00224 -0.00093 -0.00167 -0.00080 -0.00066 0.00006 0.00020 0.00092 0.00031 0.00012 -0.00049 0.00057 0.00026 0.00044 0.00013 0.00033 0.00077 0.00091 0.00135 0.00009 -0.00029 0.00040 0.00002 -0.00073 -0.00024 -0.00035 0.00014 -0.00039 0.00000 -0.00092 -0.00188 -0.00150 -0.00241 3.57277 3.42216 3.38384 2.78740 2.64237 2.38926 2.63234 2.62021 1.94234 2.58276 2.74555 2.73265 2.63407 2.61179 2.04856 2.71772 2.06521 2.62146 2.06398 2.88871 2.05728 2.07838 2.07836 1.57011 1.88027 2.16261 2.05661 2.06396 1.81853 2.10112 1.96777 2.21430 2.11425 1.93586 2.23307 1.82328 2.24914 2.21077 1.99835 1.93494 2.34989 1.98574 2.14514 2.15230 1.97516 2.15722 2.15081 2.16839 2.06555 2.04924 1.95791 2.07528 2.24999 2.00803 1.85598 1.85593 1.91018 1.91070 1.92118 3.14022 -0.00060 0.00065 3.14151 0.00047 3.14055 -0.00050 -3.13861 0.00226 0.00181 -3.14051 -0.00085 3.14111 -3.14126 0.00070 -3.14132 -0.00028 0.00815 -3.13434 -3.13280 0.00789 0.00000 -3.14045 3.14099 0.00054 0.00043 -3.14072 -3.14034 0.00171 0.00032 -3.14057 3.14080 -0.00009 0.00007 3.14144 3.14121 -0.00061 -0.00054 -3.14131 3.14127 0.00051 3.14034 1.05246 -1.05464 -0.00160 -2.08948 2.08661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000056 0.005284 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000968e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 11 11 12 12 13 14 15 15 15 8 14 6 10 13 10 13 18 7 8 9 11 10 16 12 17 14 19 15 20 21 22 1.8905 1.8106 1.7904 1.4753 1.3982 1.2642 1.393 1.3866 1.0278 1.3666 1.453 1.4461 1.394 1.3821 1.084 1.4382 1.0929 1.3873 1.0922 1.529 1.0887 1.0999 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 8 6 10 10 13 3 6 6 8 2 2 7 7 7 10 3 3 5 8 8 12 11 11 14 4 4 5 2 2 12 1 1 1 13 13 21 2 3 5 5 5 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 14 10 13 18 18 7 8 9 9 7 11 11 10 16 16 5 9 9 12 17 17 14 19 19 5 15 15 12 20 20 13 21 22 21 22 22 89.9703 107.7384 123.9033 117.8357 118.261 104.1763 120.3905 112.7608 126.8487 121.1576 110.9204 127.9221 104.4609 128.8517 126.6872 114.5048 110.8634 134.6318 113.7661 122.9295 123.3044 113.1605 123.5826 123.2569 124.2271 118.3494 117.4235 112.1827 118.9327 128.8846 115.1216 106.3278 106.3284 109.4323 109.4676 110.0435 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 14 8 8 10 6 6 13 13 18 18 10 10 18 18 3 3 6 6 9 9 6 6 8 8 2 2 7 7 7 7 16 16 8 8 17 17 11 11 19 19 4 4 4 5 5 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 8 8 14 14 6 10 10 10 10 10 10 13 13 13 13 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 7 11 12 20 7 5 9 3 9 3 9 4 15 4 15 8 9 2 11 2 11 10 16 10 16 12 17 12 17 3 5 3 5 14 19 14 19 2 20 2 20 1 21 22 1 21 179.9613 0.0119 -0.0129 179.9699 -0.0768 180.0365 0.0483 -179.7887 0.1957 0.1174 -179.8981 -0.1129 179.8172 -180.0187 -0.0886 -179.931 0.0796 0.5129 -179.5469 -179.4993 0.4408 -0.0526 -179.9526 179.9588 0.0588 -0.0084 -179.9648 -179.9535 0.09 -0.0007 -179.9856 179.9022 -0.0827 -0.0014 180.0077 179.9548 -0.0361 0.0107 -179.9699 180.0016 0.021 179.9505 60.3019 -60.3738 0.0162 -119.6325 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.62649999999985 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.185286 0.000000 4.999284 4.460981 0.000000 3.756618 7.065241 4.196560 0.000000 3.015735 6.341887 2.355669 2.299208 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74382 1.22405 0.97380 1.01201 1.08529 0.92071 1.80093 1.79785 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0.80159 0.01732 0.09015 0.22411 1.17449 0.81414 0.79353 0.20384 0.90639 0.83801 0.76105 -0.00075 0.06632 0.15396 1.17434 0.81416 0.75968 0.62348 0.95014 0.86784 0.82980 0.18474 0.05609 0.28425 1.17428 0.81408 0.72354 0.85316 0.88906 0.93733 0.84491 0.14205 0.25111 0.12024 0.50706 0.18840 0.51647 0.22481 0.48043 0.17536 0.51604 0.23126 0.51076 0.21019 0.50098 0.20970 0.49771 0.20077 -1.6080 -1.5661 1.6599 2.7917 -78.6875 -104.4300 -103.1999 -10.1320 -5.1125 1.7764 16.7516 -8.9908 -7.7608 -10.1320 -5.1125 1.7764 71.7085 -62.6880 38.6335 15.0733 -31.2330 45.0229 -3.3943 -11.8362 17.9041 -7.4196 -6532.4631 -759.1534 -242.3997 209.6992 -249.7165 124.8573 104.1112 -25.1739 103.7213 -1301.4366 -1278.2001 -172.3310 30.3017 20.6116 65.4561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.62649999999985 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.334065 0.000000 4.891536 4.565370 0.000000 4.070937 7.193032 4.255771 0.000000 3.008935 6.423612 2.347567 2.343702 0.000000 6.341362 3.103427 1.475283 5.070003 3.609139 0.000000 6.598480 2.848167 2.243153 4.428826 3.623279 1.366645 0.000000 8.017787 1.810637 3.642639 5.464339 5.019966 2.447063 1.453013 0.000000 5.559268 4.234897 2.289482 2.984510 2.560407 2.342688 1.446115 2.592821 0.000000 4.366340 5.031859 1.398227 2.876832 1.392966 2.321302 2.235996 3.653060 1.382103 0.000000 8.733854 2.650308 4.795869 5.615955 5.737835 3.768059 2.558156 1.393996 3.177522 4.479528 0.000000 10.148734 2.646835 6.006446 7.035381 7.144657 4.799424 3.779059 2.372280 4.589841 5.850656 1.438237 0.000000 2.892451 7.325301 3.662536 1.264197 1.386630 4.774425 4.477796 5.734642 3.141872 2.453137 6.169669 7.607807 0.000000 10.560886 1.790368 6.031159 7.848678 7.565536 4.646281 3.970522 2.545675 5.108643 6.194688 2.358557 1.387339 8.241056 0.000000 1.890478 8.796270 4.822946 2.402488 2.492734 6.095348 5.950804 7.246239 4.656693 3.813325 7.696995 9.135215 1.529046 9.762945 0.000000 5.848885 4.801212 3.335221 2.517297 3.010855 3.387775 2.287613 3.014393 1.084038 2.208075 3.113123 4.544631 3.108252 5.333630 4.620319 0.000000 8.383131 3.707533 4.988135 4.924879 5.463420 4.236220 2.890174 2.189502 2.982362 4.362876 1.092873 2.233611 5.656110 3.386480 7.157011 2.551952 0.000000 2.419009 6.931846 2.479602 3.237830 1.027802 3.922418 4.256793 5.701521 3.415982 2.081766 6.559209 7.931697 2.080561 8.226147 2.616828 3.996171 6.381145 0.000000 10.925012 3.701184 6.992303 7.566992 7.946206 5.845025 4.749909 3.399854 5.389717 6.712070 2.235911 1.092223 8.270400 2.186230 9.782902 5.163340 2.642471 8.789185 0.000000 11.601351 2.505333 6.984756 8.937166 8.616655 5.556843 5.002906 3.605720 6.185050 7.236883 3.414513 2.237488 9.321873 1.088716 10.841418 6.421695 4.400123 9.245465 2.670565 0.000000 2.439818 9.327727 5.491812 2.719658 3.205029 6.717123 6.500720 7.742421 5.177487 4.446057 8.107933 9.535396 2.160253 10.221589 1.099865 5.032802 7.507571 3.369786 10.131297 11.301365 0.000000 2.439785 9.334761 5.495149 2.720637 3.205729 6.720698 6.504061 7.746130 5.179723 4.448277 8.109405 9.538256 2.160658 10.227048 1.099802 5.034594 7.505968 3.369796 10.132999 11.307684 1.802341 0.000000 1.6018231 0.1691971 0.1531852 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31709 LenC2= 5321 LenP2D= 17237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1463.90555440293 -1463.68020830589 0.225346097041 -1464.11302430613 -0.432816000241 -1464.14920840685 -0.036184100717 -1464.22913533314 -0.079926926288 -1464.23373711230 -0.004601779166 -1464.23428250497 -0.000545392663 -1464.23440829505 -0.000125790079 -1464.23443943645 -0.000031141401 -1464.23444081047 -0.000001374020 -1464.23455670437 -0.000115893904 -1464.23455661517 0.000000089196 -1464.23455672002 -0.000000104847 -1464.23455694403 -0.000000224011 -1464.23455695451 -0.000000010476 -1464.23455695544 -0.000000000935 -1464.23455695552 -0.000000000080 -1464.23455695552 0.000000000003 -1464.23455695555 -0.000000000029 -1464.23455696 19 1.460034575699e+03 -5.643884883330e+03 1.624766100770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32636279e-01 -6.16170199e-01 6.53038111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018796347 0.025420239 -0.034045484 0.010894003 0.048053738 -0.013538104 -0.028546246 -0.007352904 0.004273288 0.028662304 -0.066515588 0.016602425 0.002635034 -0.004988509 0.001072658 0.049590814 0.019291376 -0.008980357 -0.024145484 -0.008832993 0.004010680 -0.013335211 0.006358280 -0.000911877 0.006984030 -0.001457220 -0.000266267 -0.015992802 0.004571134 0.000767918 0.009556559 -0.019519810 0.004623821 -0.014091025 -0.022061849 0.006848513 -0.015685958 0.066155882 -0.013282661 0.013038051 -0.004134140 0.000216693 -0.002881952 -0.026704200 0.035427851 -0.003255101 -0.005276978 0.001813851 -0.005587826 -0.004201234 0.001498424 -0.001553149 -0.003350542 -0.000288471 0.005009514 -0.005267518 0.001054536 0.006763615 0.002920599 -0.001253024 0.002841917 -0.000545594 -0.004511949 0.007895257 0.007437831 -0.001132463 0.066515588 0.019029718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1464.25636382144 -1464.25652443915 -0.000160617715 -1464.25652345911 0.000000980042 -1464.25652526191 -0.000001802804 -1464.25658317742 -0.000057915508 -1464.25658309409 0.000000083334 -1464.25658314661 -0.000000052520 -1464.25658340600 -0.000000259395 -1464.25658345185 -0.000000045846 -1464.25658345234 -0.000000000491 -1464.25658345246 -0.000000000125 -1464.25658345248 -0.000000000019 -1464.25658345247 0.000000000016 -1464.25658345 13 1.459186579329e+03 -5.610569624920e+03 1.608613223830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726843 -88.127676 -18.859165 -18.781650 -14.086548 -14.059456 -10.051860 -10.028427 -9.994434 -9.969690 -9.955686 -9.940649 -9.930500 -9.926302 -9.923269 -9.205440 -7.728904 -7.031165 -7.018048 -7.016895 -5.750847 -5.745892 -5.740562 -1.054615 -0.996547 -0.905206 -0.831468 -0.807966 -0.800417 -0.737773 -0.686673 -0.681754 -0.680266 -0.618881 -0.587572 -0.554524 -0.536797 -0.509019 -0.487353 -0.466950 -0.464699 -0.452322 -0.437985 -0.430608 -0.405251 -0.388162 -0.383317 -0.379581 -0.372428 -0.356906 -0.353321 -0.348827 -0.317586 -0.309969 -0.303093 -0.290058 -0.284404 -0.270684 -0.248888 -0.238233 -0.228870 -0.210616 -0.095539 -0.077133 -0.064143 -0.020879 -0.015059 0.000079 0.000243 0.041090 0.056007 0.056441 0.071338 0.091172 0.106326 0.115057 0.125248 0.135131 0.150376 0.154964 0.166358 0.170182 0.202818 0.212321 0.226353 0.228182 0.237649 0.250331 0.251652 0.272678 0.272749 0.285675 0.296867 0.299950 0.304153 0.324046 0.334901 0.338198 0.348777 0.355035 0.359974 0.366836 0.373262 0.375804 0.394095 0.406947 0.408028 0.423595 0.437434 0.447189 0.468310 0.474039 0.484043 0.496679 0.535389 0.540364 0.559520 0.570207 0.577252 0.592120 0.599584 0.603624 0.611342 0.632573 0.652778 0.673065 0.685497 0.706771 0.719161 0.725476 0.755557 0.761803 0.805558 0.827986 0.839229 0.848622 0.872849 0.886357 0.906500 0.910172 0.943530 0.976435 0.998389 1.030943 1.047054 1.067819 1.096382 1.129611 1.150580 1.201863 1.222859 1.306378 1.373720 1.380072 1.416576 1.620722 1.712802 5.080866 5.117464 5.233305 5.863715 5.883337 5.899542 7.433154 8.667006 22.281401 22.369130 22.443069 22.460843 22.540832 22.561584 22.654659 22.690978 22.738657 31.445305 31.484730 41.476858 41.500377 191.693496 217.545686 137.017077 121.095939 29.116026 29.117363 22.043961 22.047739 15.957966 15.955756 15.956161 15.952425 15.954002 15.955457 15.953274 15.955068 15.956080 21.398451 18.392500 20.480022 20.496707 20.498543 17.454472 17.460808 17.470545 2.381743 2.466000 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74384 1.22402 0.97431 1.01164 1.08684 0.92565 1.79970 1.78621 1.80122 0.22786 0.22888 0.22781 0.88003 0.70989 0.89990 0.94163 0.64680 0.93859 0.74108 1.22729 0.97852 1.00659 1.10065 0.85491 1.79013 1.79943 1.80524 0.21154 0.20987 0.20954 0.60013 0.72310 0.78928 0.30460 0.55126 0.78941 1.13261 0.85897 0.97737 0.90927 0.96912 1.14777 1.23051 0.24143 0.33032 0.42942 1.13255 0.85915 0.97749 0.86625 1.26310 1.06333 1.04181 0.40197 0.25818 0.36400 1.15910 0.83115 0.82821 0.70990 0.96552 1.03562 1.13799 0.13153 0.17748 0.41104 1.16041 0.82952 0.94410 0.85987 0.68821 1.03564 0.97596 0.06484 0.20768 0.29418 1.17439 0.81381 0.77362 0.38599 0.92895 0.85215 0.80619 -0.21631 0.01083 0.18602 1.17435 0.81393 0.73388 0.71304 0.85839 0.88681 0.85397 -0.08342 0.02917 0.25429 1.17424 0.81414 0.74428 0.53251 0.85753 0.94449 0.86220 0.04236 0.20640 0.25013 1.17439 0.81410 0.78112 0.23334 0.85257 0.82707 0.85321 -0.07918 0.05449 0.16244 1.17438 0.81409 0.75203 0.53988 0.91946 0.89391 0.80024 0.07860 0.08115 0.21257 1.17440 0.81420 0.75747 0.46176 0.89659 0.91105 0.80486 0.01181 0.09524 0.21365 1.17453 0.81419 0.79352 0.22182 0.89693 0.82916 0.75811 0.01853 0.08538 0.14638 1.17445 0.81416 0.75853 0.64316 0.93524 0.83879 0.81699 0.19075 0.07502 0.27139 1.17444 0.81402 0.73334 0.83813 0.87801 0.76181 0.96532 0.13828 0.11282 0.24857 0.50242 0.19594 0.51163 0.23643 0.47462 0.17254 0.51064 0.23986 0.50681 0.22454 0.50293 0.19390 0.50296 0.19389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S O O N N C C C C C C C C C H H H H H H H -0.054808 0.307418 -0.226803 -0.227826 -0.387531 -0.060406 0.284369 -0.234406 -0.428269 0.326454 -0.266308 -0.141030 0.261447 -0.518467 -0.664735 0.301638 0.251937 0.352849 0.249498 0.268654 0.303172 0.303151 0.00000 -4.06764851e-01 -9.28934101e-01 3.95910803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0339 -2.3611 1.0063 2.7670 -78.9690 -106.2011 -103.7908 -5.8263 0.4299 1.7174 17.3513 -9.8808 -7.4705 -5.8263 0.4299 1.7174 84.7853 -83.5644 24.7840 23.5637 -63.9778 16.9607 -4.8635 -22.7329 12.9967 -8.8163 -6660.1431 -859.9452 -232.5645 443.5087 45.5551 254.0028 119.8122 141.8673 123.6391 -1367.9385 -1289.4281 -190.6624 17.8214 96.5267 112.5846 0 -1464.2565835 4.991E-9 1.019E-4 12.9002738,-7.346117,-5.5541568,-4.3317282,0.3196293,1.2768225 C01 [X(C9H7Cl1N2O2S1)] -0.4067649 -0.9289341 0.3959108 @ 0.000053362 0.000098239 -0.000051821 0.000002335 0.000138149 -0.000088310 0.000110997 -0.000005231 -0.000106264 0.000049375 -0.000093812 0.000010437 -0.000050544 -0.000037932 0.000069434 -0.000207637 0.000064272 0.000098839 0.000142112 -0.000118289 -0.000013583 -0.000182263 -0.000193273 0.000099059 0.000053749 0.000085543 0.000055484 0.000066491 -0.000033500 -0.000069637 0.000090074 0.000092382 -0.000047442 -0.000053966 0.000117278 -0.000058059 -0.000207871 0.000275276 -0.000016296 0.000077964 -0.000274984 0.000132965 0.000168882 -0.000298089 0.000107453 -0.000042546 -0.000012653 -0.000031725 -0.000013322 0.000030245 -0.000013389 -0.000013404 0.000022007 0.000013913 0.000025037 0.000028552 -0.000014399 -0.000046662 0.000064603 -0.000014550 -0.000001787 0.000040318 -0.000014990 -0.000020377 0.000010901 -0.000047118 235.62649999999985 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216902 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.62649999999985 0 1 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4928.inp" -scrdir="/scratch/" chk=000216902-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000100 0.027285 0.007695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.059765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.5132267430 180 412 180 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.62649999999985 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.334065 0.000000 4.891536 4.565370 0.000000 4.070937 7.193032 4.255771 0.000000 3.008935 6.423612 2.347567 2.343703 0.000000 6.341362 3.103427 1.475283 5.070004 3.609138 0.000000 6.598481 2.848166 2.243153 4.428826 3.623279 1.366646 0.000000 8.017786 1.810637 3.642638 5.464339 5.019966 2.447063 1.453013 0.000000 5.559269 4.234897 2.289483 2.984511 2.560407 2.342689 1.446115 2.592820 0.000000 4.366340 5.031859 1.398227 2.876833 1.392965 2.321302 2.235996 3.653060 1.382104 0.000000 8.733854 2.650308 4.795868 5.615955 5.737834 3.768060 2.558156 1.393995 3.177521 4.479528 0.000000 10.148733 2.646834 6.006445 7.035381 7.144656 4.799424 3.779058 2.372280 4.589840 5.850655 1.438237 0.000000 2.892451 7.325300 3.662536 1.264197 1.386630 4.774425 4.477796 5.734641 3.141872 2.453136 6.169668 7.607807 0.000000 10.560887 1.790368 6.031159 7.848679 7.565536 4.646282 3.970522 2.545676 5.108642 6.194688 2.358557 1.387339 8.241056 0.000000 1.890478 8.796270 4.822947 2.402488 2.492734 6.095348 5.950805 7.246239 4.656694 3.813325 7.696995 9.135215 1.529047 9.762946 0.000000 5.848885 4.801212 3.335220 2.517297 3.010855 3.387776 2.287613 3.014393 1.084037 2.208075 3.113123 4.544631 3.108252 5.333631 4.620319 0.000000 8.383131 3.707533 4.988134 4.924880 5.463420 4.236220 2.890174 2.189502 2.982361 4.362876 1.092872 2.233610 5.656110 3.386480 7.157011 2.551952 0.000000 2.419009 6.931847 2.479603 3.237830 1.027802 3.922419 4.256793 5.701521 3.415983 2.081767 6.559209 7.931697 2.080561 8.226147 2.616828 3.996172 6.381146 0.000000 10.925012 3.701184 6.992302 7.566992 7.946205 5.845025 4.749908 3.399854 5.389716 6.712070 2.235911 1.092223 8.270400 2.186230 9.782902 5.163340 2.642471 8.789185 0.000000 11.601351 2.505333 6.984755 8.937166 8.616655 5.556843 5.002905 3.605719 6.185049 7.236882 3.414513 2.237488 9.321872 1.088715 10.841418 6.421695 4.400122 9.245465 2.670565 0.000000 2.439819 9.327726 5.491812 2.719658 3.205028 6.717123 6.500720 7.742420 5.177487 4.446057 8.107932 9.535395 2.160253 10.221589 1.099865 5.032802 7.507571 3.369785 10.131296 11.301364 0.000000 2.439786 9.334760 5.495149 2.720637 3.205729 6.720698 6.504061 7.746129 5.179723 4.448276 8.109404 9.538255 2.160658 10.227047 1.099803 5.034593 7.505968 3.369796 10.132998 11.307683 1.802341 0.000000 C9H7ClN2O2S 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 0 235.62649999999985 AuxInfo=1/0/N:12,11,14,9,15,7,8,13,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:22ClSOO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3;s6;s2s7;s7;s3s5s9;s8;s11;s4s5;s2s12;s1s13;s9;s11;s5;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6018229 0.1691971 0.1531852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31709 LenC2= 5321 LenP2D= 17237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1463.92573174345 -1463.45152860427 0.474203139178 -1464.05764810579 -0.606119501522 -1464.13520989952 -0.077561793725 -1464.24462825516 -0.109418355649 -1464.25321714235 -0.008588887190 -1464.25578928156 -0.002572139201 -1464.25644828565 -0.000659004092 -1464.25650821424 -0.000059928594 -1464.25652366083 -0.000015446592 -1464.25652718391 -0.000003523077 -1464.25659796063 -0.000070776719 -1464.25659795085 0.000000009783 -1464.25659789443 0.000000056420 -1464.25659818766 -0.000000293230 -1464.25659822049 -0.000000032830 -1464.25659822092 -0.000000000430 -1464.25659822116 -0.000000000245 -1464.25659822114 0.000000000019 -1464.25659822115 -0.000000000009 -1464.25659822 20 1.459186311198e+03 -5.610568880462e+03 1.608612744300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661823. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.06D-14 1.45D-09 XBig12= 5.30D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 2.13D+02 3.01D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 1.72D+00 2.09D-01. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 3.14D-03 7.27D-03. 61 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 1.16D-06 1.16D-04. 20 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 5.25D-11 9.66D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 5.29D-15 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.126 -8.188 146.962 -0.105 -0.087 58.626 414.085 -37.779 386.868 -0.402 -0.204 86.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.800S 2017-11-21T20:24:29.000+01:00 -100.72686 -88.12768 -18.85917 -18.78166 -14.08655 -14.05946 -10.05186 -10.02843 -9.99443 -9.96969 -9.95569 -9.94066 -9.93051 -9.92630 -9.92328 -9.20545 -7.72891 -7.03118 -7.01806 -7.01691 -5.75086 -5.74590 -5.74057 -1.05462 -0.99655 -0.90521 -0.83147 -0.80797 -0.80042 -0.73778 -0.68668 -0.68176 -0.68027 -0.61888 -0.58757 -0.55453 -0.53680 -0.50902 -0.48736 -0.46695 -0.46470 -0.45232 -0.43799 -0.43061 -0.40525 -0.38816 -0.38332 -0.37958 -0.37243 -0.35691 -0.35333 -0.34883 -0.31759 -0.30997 -0.30310 -0.29006 -0.28441 -0.27068 -0.24889 -0.23824 -0.22887 -0.21062 -0.09554 -0.07713 -0.06414 -0.02088 -0.01506 0.00008 0.00024 0.04108 0.05600 0.05644 0.07133 0.09116 0.10631 0.11505 0.12523 0.13512 0.15037 0.15496 0.16635 0.17017 0.20279 0.21230 0.22635 0.22817 0.23765 0.25028 0.25167 0.27264 0.27274 0.28568 0.29685 0.29991 0.30415 0.32405 0.33489 0.33818 0.34877 0.35503 0.35998 0.36684 0.37325 0.37580 0.39407 0.40694 0.40805 0.42357 0.43744 0.44721 0.46831 0.47402 0.48403 0.49667 0.53539 0.54033 0.55952 0.57017 0.57725 0.59213 0.59958 0.60360 0.61134 0.63257 0.65275 0.67304 0.68553 0.70676 0.71915 0.72549 0.75557 0.76182 0.80557 0.82797 0.83924 0.84862 0.87285 0.88635 0.90650 0.91018 0.94352 0.97642 0.99837 1.03091 1.04705 1.06781 1.09639 1.12959 1.15060 1.20185 1.22283 1.30636 1.37373 1.38009 1.41657 1.62073 1.71276 5.08089 5.11745 5.23332 5.86375 5.88331 5.89958 7.43317 8.66699 22.28140 22.36913 22.44306 22.46084 22.54083 22.56158 22.65466 22.69097 22.73865 31.44531 31.48473 41.47685 41.50037 191.69349 217.54567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S O O N N C C C C C C C C C H H H H H H H -0.054819 0.307436 -0.226773 -0.227814 -0.387570 -0.060405 0.284409 -0.234446 -0.428147 0.326374 -0.266274 -0.141018 0.261413 -0.518494 -0.664676 0.301597 0.251922 0.352840 0.249495 0.268662 0.303151 0.303135 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 S O O N N C C C C C C C C C -0.054819 0.307436 -0.226773 -0.227814 -0.034730 -0.060405 0.284409 -0.234446 -0.126550 0.326374 -0.014352 0.108477 0.261413 -0.249831 -0.058390 0.00000 3.31170712e-01 1.03702794e+00 2.42697518e-04 2.50126260e+02 -8.18834787e+00 1.46961632e+02 -1.05271888e-01 -8.71087402e-02 5.86263236e+01 -2.8141 -0.0024 -0.0024 -0.0016 3.3287 6.3491 28.5635 33.4625 59.0054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4658 33.2828 59.0053 72.0683 91.6948 121.7907 123.0375 158.7892 253.0945 312.9039 319.4419 351.0378 382.2439 432.8237 479.9121 516.4867 549.1271 567.6134 623.9983 631.4904 686.4043 691.1772 694.6430 706.3623 717.2716 781.5093 808.5951 824.3028 835.4812 841.5342 880.0502 906.8913 913.4383 936.0297 965.8438 1002.5356 1062.5612 1092.2609 1154.6646 1174.4964 1192.4167 1222.3403 1246.0583 1263.4361 1318.2882 1382.3063 1418.3487 1420.3932 1476.2065 1515.6031 1574.6898 1599.4628 1624.2523 3068.6840 3148.9862 3172.6358 3190.4833 3237.1549 3277.6232 3462.6828 10.0731 7.1247 8.6136 3.0576 6.6657 5.1161 10.7017 13.1085 4.9678 10.9809 9.0076 7.8509 10.9881 7.5704 5.7962 6.4363 3.5750 3.1886 10.0605 6.5175 2.6797 7.1492 6.5452 1.1695 1.3197 6.3855 5.9004 8.5537 1.4013 1.3597 8.4527 1.7304 1.3810 7.0573 5.0758 2.6395 1.7152 1.1086 1.1094 2.6115 2.2244 1.4833 3.4720 1.2436 2.5237 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