Gaussian 09 GINC-KIMIK2069 CBGUSER 000259340 EM64L-G09RevD.01 21-Feb-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 216.1099999999999 0 1 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23830.inp" -scrdir="/scratch/" chk=000259340.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 000259340 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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 R26 R27 R28 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 16 16 16 11 16 12 13 15 9 12 21 10 12 22 13 15 24 14 15 25 11 17 18 13 14 19 20 23 26 27 28 1.4487 1.4386 1.2254 1.2142 1.2136 1.4848 1.4147 1.0257 1.4257 1.4192 1.0288 1.4257 1.42 1.0315 1.4021 1.4202 1.0236 1.5342 1.1167 1.117 1.4835 1.3648 1.1036 1.1037 1.1078 1.0977 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 11 9 9 12 10 10 12 13 13 15 14 14 15 5 5 5 11 11 17 6 6 13 1 1 1 9 9 19 2 2 5 3 3 7 8 8 10 4 4 7 1 1 1 26 26 27 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 21 21 12 22 22 15 24 24 15 25 25 11 17 18 17 18 18 13 14 14 9 19 20 19 20 20 5 6 6 7 10 10 10 23 23 7 8 8 26 27 28 27 28 28 113.6252 116.7552 112.6252 119.0495 121.6218 114.3294 120.5194 124.9192 118.1157 116.964 122.8582 119.6426 117.4977 112.3963 106.8172 109.757 109.9734 110.0399 107.7034 114.1363 124.4184 121.403 103.5106 109.3212 109.6966 111.7512 112.6845 109.678 122.877 122.3406 114.7638 119.0485 126.1862 114.7652 120.5215 116.9391 122.5355 122.7442 121.7254 115.5304 102.5435 110.6505 110.7113 110.5901 110.7374 111.2967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 16 16 16 11 11 11 12 12 12 21 21 21 9 9 21 21 12 12 22 22 10 10 22 22 15 15 24 24 13 13 24 24 15 15 25 25 14 14 25 25 5 5 5 17 17 17 18 18 18 6 6 14 14 6 6 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 16 16 16 9 9 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 19 20 26 27 28 11 17 18 11 17 18 2 6 2 6 13 14 13 14 2 5 2 5 3 10 3 10 4 8 4 8 10 23 10 23 4 7 4 7 1 19 20 1 19 20 1 19 20 3 7 3 7 8 23 8 23 177.1475 -63.6359 56.6636 179.6946 61.7337 -62.1458 -86.4207 152.8814 36.3875 56.6369 -64.061 179.445 -17.0004 164.5344 -157.6108 23.924 -163.6146 18.7319 -4.7241 177.6224 -12.8957 165.5786 -170.5035 7.9708 179.3935 -0.5072 -0.2154 179.884 -179.8007 0.1974 -0.1878 179.8104 -0.3689 -179.673 179.1922 -0.1119 -179.7377 0.2641 0.6923 -179.3059 -65.438 177.0309 52.9947 53.4253 -64.1058 171.8581 171.9131 54.382 -69.6541 2.7689 -177.3387 -179.499 0.3934 177.5067 -3.2291 0.0157 179.2798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6230 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.92D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00386 0.00730 0.00826 0.01050 0.01181 0.01260 0.01366 0.01391 0.01424 0.01445 0.01485 0.01553 0.01685 0.01960 0.02147 0.04397 0.04449 0.04594 0.05266 0.05536 0.05676 0.05827 0.09222 0.10041 0.10504 0.11032 0.12642 0.13408 0.15273 0.15840 0.15981 0.15997 0.16005 0.16012 0.16099 0.16373 0.20580 0.21852 0.22005 0.22810 0.23099 0.23282 0.24126 0.24719 0.24936 0.25001 0.25196 0.26904 0.29881 0.31777 0.31938 0.32143 0.33112 0.33246 0.33349 0.33779 0.33981 0.34297 0.34371 0.35361 0.37535 0.38786 0.40472 0.40604 0.41478 0.42177 0.42590 0.42881 0.43035 0.43527 0.43861 0.44738 0.47199 0.52983 0.77624 0.94460 0.97659 RFO step: Lambda=-1.82713433D-07. 1 2 3 0.00261039 0.00000399 0.00000000 0.00000302 0.00000278 0.00000278 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 R26 R27 R28 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 A41 A42 A43 A44 A45 A46 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 D53 D54 D55 D56 D57 2.78028 2.76259 2.40885 2.40387 2.38239 2.76982 2.61722 1.93220 2.65203 2.65196 1.94292 2.66194 2.66852 1.93647 2.64385 2.64735 1.92968 2.89236 2.09340 2.08488 2.78663 2.60905 2.10054 2.10059 2.06043 2.08084 2.09788 2.09871 1.96914 2.12786 2.02026 2.13470 2.19360 1.96734 2.12223 2.22498 2.04014 2.01807 2.18153 2.09177 2.00988 1.92396 1.92769 1.88195 1.90320 1.93823 1.88859 1.97201 2.22000 2.09118 1.84958 1.92686 1.92069 1.92740 1.93447 1.90457 2.15406 2.13855 1.99057 2.12931 2.14959 2.00428 2.09638 2.06952 2.11729 2.15270 2.16246 1.96802 1.85680 1.94235 1.94526 1.90832 1.91054 1.89991 3.10388 -1.09198 1.01144 3.14057 1.06337 -1.06113 -2.30506 1.87375 -0.18658 0.80835 -1.29603 2.92683 0.00349 -3.13890 -3.10807 0.03273 3.13529 -0.00783 -0.00910 3.13096 0.00333 -3.13747 -3.13523 0.00715 -3.14152 -0.00019 0.00094 -3.14092 3.14091 -0.00008 -0.00154 3.14066 0.00131 -3.14009 -3.14155 0.00024 -3.14144 -0.00046 0.00136 -3.14085 -0.99526 -3.08223 1.08815 1.12375 -0.96323 -3.07603 -3.07988 1.11632 -0.99648 -0.00066 3.14120 -3.14086 0.00101 -3.14151 -0.00013 -0.00154 3.13985 -0.00002 0.00001 0.00000 0.00003 -0.00009 0.00007 0.00006 -0.00001 0.00006 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00012 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00006 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00002 -0.00005 -0.00006 -0.00005 0.00005 0.00008 0.00001 0.00005 0.00004 0.00000 0.00007 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00012 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00013 -0.00005 -0.00001 -0.00008 -0.00004 0.00005 -0.00003 0.00000 0.00002 -0.00007 0.00008 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00001 -0.00005 0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00005 0.00007 0.00002 0.00169 0.00174 0.00171 0.00054 0.00059 0.00056 -0.00018 -0.00051 0.00103 0.00070 -0.00026 -0.00039 0.00003 -0.00011 0.00028 0.00060 -0.00003 0.00029 0.00031 0.00007 0.00023 -0.00001 0.00037 -0.00033 0.00044 -0.00025 -0.00007 -0.00025 -0.00001 -0.00019 -0.00037 0.00033 -0.00043 0.00027 -0.00003 -0.00009 -0.00007 -0.00006 -0.00012 -0.00010 -0.00008 -0.00014 -0.00012 -0.00014 0.00010 -0.00002 0.00022 -0.00008 0.00010 -0.00023 -0.00004 0.00000 0.00003 0.00005 0.00010 -0.00004 0.00008 0.00010 -0.00006 0.00009 -0.00014 0.00006 -0.00004 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00024 -0.00003 0.00004 -0.00005 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00005 0.00009 0.00006 0.00006 -0.00011 -0.00005 -0.00013 0.00017 -0.00016 0.00013 0.00003 0.00001 0.00008 -0.00009 0.00016 -0.00009 -0.00020 -0.00043 0.00039 0.00017 -0.00011 0.00004 0.00006 -0.00008 0.00025 -0.00011 0.00005 -0.00024 0.00012 0.00000 -0.00003 0.00003 0.00001 -0.00011 0.00009 -0.00010 0.00012 -0.00002 0.00003 -0.00012 0.00009 0.00002 -0.00002 0.00003 -0.00002 -0.00004 0.00003 -0.00029 -0.00014 0.00010 -0.00026 -0.00024 -0.00028 0.00162 0.00212 0.00208 0.00207 0.00256 0.00252 -0.00052 -0.00116 -0.00100 -0.00163 0.00149 0.00209 0.00036 0.00097 -0.00229 -0.00165 -0.00106 -0.00043 -0.00042 0.00014 -0.00036 0.00020 -0.00016 0.00019 -0.00022 0.00013 -0.00007 0.00011 -0.00001 0.00017 0.00012 -0.00023 0.00006 -0.00029 0.00147 0.00119 0.00116 0.00118 0.00089 0.00087 0.00136 0.00107 0.00105 0.00067 0.00011 0.00011 -0.00045 -0.00022 -0.00040 0.00043 0.00024 -0.00005 0.00002 0.00000 0.00004 -0.00010 0.00013 0.00018 -0.00005 0.00014 -0.00010 0.00006 0.00003 0.00004 -0.00003 0.00000 0.00007 -0.00001 -0.00027 -0.00004 0.00003 0.00000 -0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00008 0.00006 0.00014 -0.00022 -0.00004 -0.00013 0.00017 -0.00011 0.00012 -0.00001 0.00003 0.00007 -0.00010 0.00030 -0.00014 -0.00020 -0.00052 0.00035 0.00022 -0.00014 0.00005 0.00009 -0.00015 0.00034 -0.00010 0.00005 -0.00027 0.00012 0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00003 -0.00009 0.00006 0.00002 0.00005 -0.00009 0.00004 -0.00001 -0.00001 0.00006 -0.00003 -0.00006 0.00003 -0.00032 -0.00016 0.00014 -0.00021 -0.00017 -0.00025 0.00331 0.00385 0.00379 0.00261 0.00315 0.00308 -0.00071 -0.00168 0.00004 -0.00093 0.00123 0.00170 0.00039 0.00086 -0.00201 -0.00105 -0.00110 -0.00014 -0.00012 0.00020 -0.00013 0.00019 0.00021 -0.00013 0.00022 -0.00012 -0.00014 -0.00014 -0.00002 -0.00002 -0.00025 0.00009 -0.00037 -0.00002 0.00144 0.00110 0.00109 0.00112 0.00078 0.00077 0.00127 0.00093 0.00092 0.00053 0.00021 0.00010 -0.00023 -0.00030 -0.00030 0.00020 0.00020 2.78023 2.76261 2.40885 2.40391 2.38230 2.76995 2.61740 1.93216 2.65217 2.65185 1.94298 2.66197 2.66855 1.93644 2.64385 2.64742 1.92967 2.89209 2.09336 2.08491 2.78663 2.60900 2.10059 2.10057 2.06043 2.08086 2.09786 2.09867 1.96922 2.12792 2.02040 2.13448 2.19356 1.96721 2.12241 2.22488 2.04026 2.01805 2.18157 2.09183 2.00979 1.92426 1.92755 1.88174 1.90269 1.93858 1.88881 1.97187 2.22005 2.09127 1.84943 1.92720 1.92059 1.92745 1.93420 1.90469 2.15407 2.13856 1.99055 2.12934 2.14953 2.00432 2.09629 2.06958 2.11732 2.15276 2.16237 1.96806 1.85679 1.94234 1.94532 1.90829 1.91048 1.89994 3.10356 -1.09214 1.01159 3.14035 1.06320 -1.06138 -2.30175 1.87760 -0.18279 0.81095 -1.29288 2.92991 0.00279 -3.14057 -3.10803 0.03180 3.13652 -0.00613 -0.00872 3.13182 0.00132 -3.13852 -3.13633 0.00702 3.14155 0.00001 0.00081 -3.14073 3.14111 -0.00021 -0.00132 3.14053 0.00117 -3.14022 -3.14157 0.00023 3.14149 -0.00037 0.00099 -3.14087 -0.99382 -3.08114 1.08924 1.12486 -0.96246 -3.07526 -3.07861 1.11725 -0.99555 -0.00013 3.14140 -3.14076 0.00078 3.14137 -0.00043 -0.00134 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000024 0.009735 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.870148e-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 R26 R27 R28 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 16 16 16 11 16 12 13 15 9 12 21 10 12 22 13 15 24 14 15 25 11 17 18 13 14 19 20 23 26 27 28 1.4713 1.4619 1.2747 1.2721 1.2607 1.4657 1.385 1.0225 1.4034 1.4034 1.0281 1.4086 1.4121 1.0247 1.3991 1.4009 1.0211 1.5306 1.1078 1.1033 1.4746 1.3807 1.1116 1.1116 1.0903 1.1011 1.1101 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A41 A42 A43 A44 A45 A46 11 9 9 12 10 10 12 13 13 15 14 14 15 5 5 5 11 11 17 6 6 13 1 1 1 9 9 19 2 2 5 3 3 7 8 8 10 4 4 7 1 1 1 26 26 27 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 21 21 12 22 22 15 24 24 15 25 25 11 17 18 17 18 18 13 14 14 9 19 20 19 20 20 5 6 6 7 10 10 10 23 23 7 8 8 26 27 28 27 28 28 112.8235 121.9176 115.7525 122.3093 125.6842 112.7205 121.5951 127.482 116.8912 115.6268 124.9927 119.8494 115.1579 110.2348 110.4483 107.8276 109.0456 111.0527 108.2083 112.9878 127.1966 119.8156 105.973 110.401 110.0473 110.4319 110.8367 109.1238 123.4188 122.53 114.0512 122.0003 123.1626 114.837 120.1135 118.5745 121.312 123.3409 123.9 112.7591 106.3868 111.2884 111.455 109.3387 109.4658 108.857 -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|-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 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 D53 D54 D55 D56 16 16 16 11 11 11 12 12 12 21 21 21 9 9 21 21 12 12 22 22 10 10 22 22 15 15 24 24 13 13 24 24 15 15 25 25 14 14 25 25 5 5 5 17 17 17 18 18 18 6 6 14 14 6 6 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 11 11 11 16 16 16 9 9 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 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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 0 0 0 216.1099999999999 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508488 0.000000 6.993792 4.976504 0.000000 10.027386 6.287410 4.591162 0.000000 2.864807 2.320609 4.900630 7.738722 0.000000 4.694545 2.318668 2.802321 5.501666 2.386965 0.000000 8.337255 5.200903 2.277700 2.313709 6.062784 3.718761 0.000000 8.024293 4.052989 4.062868 2.302643 5.753058 3.740404 2.402411 0.000000 2.343329 2.785838 6.361887 8.859938 1.484840 3.725845 7.372179 6.725573 0.000000 6.040948 2.839063 2.408693 4.079091 3.709311 1.425730 2.450570 2.402528 4.947639 0.000000 1.448741 3.516028 7.003846 9.446488 2.508879 4.374239 8.000181 7.296423 1.534209 5.587157 0.000000 3.904054 1.225386 4.189305 6.418614 1.414749 1.419174 4.919867 4.362941 2.469337 2.483646 3.272338 0.000000 7.023290 4.290432 1.214177 3.627876 4.771313 2.441944 1.425712 2.850404 6.146854 1.483470 6.790486 3.760414 0.000000 6.645712 2.722548 3.616167 3.582076 4.364911 2.468782 2.794839 1.402120 5.335788 1.364756 5.923389 2.966772 2.484566 0.000000 8.835339 5.175635 3.598896 1.213552 6.535961 4.288206 1.419993 1.420176 7.683228 2.865824 8.282357 5.229319 2.523246 2.478629 0.000000 1.438647 5.564973 7.819163 10.790312 4.175684 5.671388 9.140239 8.837906 3.684061 6.943174 2.416417 5.025800 7.869574 7.512695 9.628668 0.000000 2.530795 3.753443 6.919746 9.703764 2.100277 4.480425 8.116129 7.629161 1.116681 5.754203 2.184306 3.334572 6.840756 6.247465 8.519956 3.919104 0.000000 3.331556 2.429952 6.731318 8.682612 2.138604 4.013690 7.434655 6.469406 1.116967 5.016137 2.185376 2.609469 6.338108 5.137530 7.555677 4.561630 1.803654 0.000000 2.091611 4.241004 8.080445 10.323974 3.469982 5.403760 8.991224 8.115368 2.196971 6.560602 1.103620 4.210290 7.820606 6.767973 9.183748 2.704981 2.572246 2.511772 0.000000 2.096400 3.173461 6.672371 8.795450 2.759978 4.041204 7.470169 6.651594 2.208637 5.109031 1.103717 3.060453 6.348706 5.330104 7.664315 2.656813 3.120283 2.623534 1.804580 0.000000 2.550558 3.196184 4.722996 8.075849 1.025711 2.576542 6.205685 6.238268 2.104435 3.998738 2.739080 2.112540 4.827555 4.879062 6.862323 3.780393 2.450443 3.014288 3.770294 3.023149 0.000000 4.698489 3.226847 2.370325 5.957607 2.569648 1.028809 3.907337 4.475756 4.031562 2.073583 4.684128 2.134344 2.492949 3.335391 4.763532 5.663996 4.600276 4.528080 5.761332 4.488006 2.382677 0.000000 6.270340 2.049490 4.565780 4.445873 4.115752 2.777609 3.900829 2.144850 4.812807 2.171598 5.351395 2.721459 3.508867 1.107751 3.450744 7.139936 5.784809 4.445894 6.079160 4.738924 4.795524 3.779197 0.000000 9.107921 6.187385 2.505953 2.546126 6.880069 4.548802 1.031507 3.330587 8.243171 3.392722 8.873218 5.822451 2.117249 3.826292 2.099689 9.881826 8.935802 8.364229 9.891173 8.363853 6.928295 4.563327 4.931944 0.000000 8.594613 4.439770 5.086126 2.533997 6.388310 4.567846 3.326665 1.023577 7.205962 3.321569 7.736663 4.978958 3.873916 2.105539 2.099276 9.382202 8.143002 6.816403 8.462597 7.051777 6.966635 5.383604 2.412217 4.172456 0.000000 1.990092 6.295767 7.940617 11.270814 4.629771 6.070201 9.473168 9.428718 4.327647 7.386731 3.294074 5.590971 8.154348 8.110326 10.099855 1.097655 4.376380 5.317358 3.646905 3.622540 4.021686 5.877731 7.854703 10.134699 10.052702 0.000000 2.091950 6.107276 8.817022 11.598860 4.867917 6.533046 10.046725 9.564351 4.074106 7.783033 2.703099 5.730866 8.800892 8.236071 10.447245 1.093877 4.222087 4.805546 2.526665 3.041503 4.619122 6.610307 7.747662 10.828775 10.031585 1.801648 0.000000 2.092688 5.390296 7.491680 10.228710 4.337616 5.412696 8.667998 8.329101 4.043755 6.563467 2.707188 4.905030 7.474600 7.070655 9.104804 1.093864 4.529774 4.834270 3.127831 2.478630 3.974590 5.479305 6.723972 9.407400 8.851087 1.803241 1.806176 0.000000 1.3039708 0.1947243 0.1823490 -14.05636 -14.04490 -14.02540 -10.05021 -10.03624 -10.02925 -9.96650 -9.96307 -9.95169 -9.94163 -9.93948 -1.01137 -0.99752 -0.99194 -0.95416 -0.89942 -0.86973 -0.85250 -0.84180 -0.72262 -0.69317 -0.63644 -0.62011 -0.60703 -0.58410 -0.55214 -0.54259 -0.52578 -0.49764 -0.46927 -0.45950 -0.44583 -0.44169 -0.43690 -0.42218 -0.41802 -0.40521 -0.39423 -0.38139 -0.37754 -0.37444 -0.37203 -0.36215 -0.34422 -0.33246 -0.32750 -0.27931 -0.27577 -0.25523 -0.25444 -0.23778 -0.23049 -0.22210 -0.21661 -0.18920 -0.07360 -0.03221 -0.00088 0.02846 0.03966 0.05634 0.06919 0.07061 0.08606 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|V|V|V|V|V|V -18.77094 -18.76152 -18.75209 -18.74482 -14.06457 -14.05636 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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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85945 0.94130 0.89533 1.25645 1.06799 1.10868 0.40490 0.30046 0.31557 1.13240 0.85932 0.96512 0.83999 1.27759 1.05555 1.09468 0.43612 0.21565 0.40563 1.13242 0.85926 0.96888 0.84294 1.29272 1.08020 1.04385 0.43402 0.20637 0.36921 1.13243 0.85927 0.97095 0.82793 1.07137 1.28379 1.06351 0.21712 0.41622 0.37390 1.15924 0.83109 0.82811 0.73697 0.93565 0.96944 1.17954 0.11598 0.15562 0.46550 1.15911 0.83118 0.81800 0.76001 0.95043 0.98816 1.18135 0.15342 0.16632 0.47064 1.15922 0.83107 0.83245 0.72800 0.98451 0.97231 1.15055 0.13549 0.14878 0.46389 1.15914 0.83118 0.82637 0.72517 0.97370 0.98804 1.16048 0.06873 0.19060 0.45755 1.17432 0.81422 0.73143 0.64665 0.82534 0.90468 0.90016 0.09014 0.20138 0.11888 1.17423 0.81428 0.75397 0.30938 0.81658 0.92215 0.88495 -0.07048 -0.11116 0.23035 1.17442 0.81419 0.75102 0.59013 0.92209 0.74719 0.92176 0.17422 0.05045 0.11519 1.17445 0.81436 0.79254 0.14820 0.86140 0.86242 0.78526 0.07060 0.06234 0.15641 1.17445 0.81401 0.79146 0.19911 0.85984 0.89891 0.76791 0.12004 0.10139 0.15745 1.17435 0.81419 0.75701 0.49477 0.83600 0.97460 0.78731 0.02778 0.13384 0.20831 1.17441 0.81443 0.79135 0.12795 0.87504 0.84866 0.80144 0.07732 0.19555 0.14805 1.17433 0.81432 0.75287 0.64555 0.90608 0.96730 0.77912 0.15918 0.20945 0.08615 0.50669 0.25345 0.50165 0.25592 0.51672 0.28217 0.51602 0.26576 0.49164 0.20487 0.48324 0.18733 0.49010 0.18630 0.47774 0.16048 0.48564 0.16734 0.51551 0.25126 0.51872 0.27307 0.51881 0.27434 4.5653 1.0653 -1.5361 4.9332 -95.4351 -93.6690 -93.0195 -0.0747 -7.8138 -0.1897 -1.3939 0.3722 1.0217 -0.0747 -7.8138 -0.1897 165.3607 26.5641 -3.9021 -19.2545 -14.5876 -15.4931 2.8950 -3.4659 -7.6753 2.1251 -6665.2675 -765.0981 -384.5979 327.8142 -271.8270 -98.7949 -29.3921 10.0445 -21.0822 -1056.1242 -1040.8104 -189.0796 43.8680 21.8593 0.8847 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 0 0 0 216.1099999999999 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.940890 0.000000 6.696466 5.005609 0.000000 10.388235 6.499395 4.698976 0.000000 2.782038 2.342583 4.753576 7.820431 0.000000 4.867305 2.349085 2.728007 5.553656 2.339191 0.000000 8.396870 5.274456 2.345543 2.353806 6.005245 3.666250 0.000000 8.479626 4.210249 4.088201 2.349909 5.801971 3.743126 2.342490 0.000000 2.397210 2.867622 6.217856 9.036055 1.465724 3.720459 7.365803 6.883853 0.000000 6.254717 2.908177 2.417623 4.156223 3.680547 1.403394 2.429770 2.408697 4.975034 0.000000 1.471261 4.100453 6.930989 10.058462 2.458217 4.677982 8.287664 7.977145 1.530571 5.980425 0.000000 4.132576 1.274711 4.122496 6.548616 1.384975 1.403356 4.914740 4.450145 2.492591 2.497311 3.625626 0.000000 7.020857 4.353708 1.272074 3.672604 4.709462 2.400088 1.408639 2.816629 6.118079 1.474621 6.993088 3.750339 0.000000 7.119384 2.858771 3.644484 3.640660 4.419684 2.493685 2.753953 1.399064 5.485202 1.380651 6.594771 3.056945 2.470887 0.000000 9.132190 5.324935 3.673244 1.260708 6.562690 4.293451 1.412118 1.400917 7.794105 2.895519 8.814135 5.303045 2.529664 2.483531 0.000000 1.461902 6.221758 7.629435 11.470650 4.132533 6.053660 9.434567 9.641089 3.740680 7.408774 2.443432 5.421107 8.063123 8.312815 10.230430 0.000000 2.663169 3.491835 6.697399 9.580388 2.123686 4.295182 7.899261 7.446233 1.107780 5.544719 2.162499 3.141587 6.646676 6.062269 8.344135 4.040432 0.000000 3.377150 2.397252 6.601272 8.854221 2.087036 3.931182 7.419893 6.594463 1.103273 4.991548 2.184734 2.547251 6.292536 5.223943 7.650957 4.599290 1.791141 0.000000 2.130803 4.812847 8.017292 11.008982 3.423394 5.689210 9.314096 8.859609 2.183127 6.963838 1.111556 4.534550 8.040339 7.474019 9.772643 2.737143 2.476896 2.561721 0.000000 2.126373 4.085787 6.811649 9.782177 2.750178 4.629945 8.070962 7.740171 2.188294 5.834667 1.111584 3.666696 6.829137 6.405529 8.564407 2.695572 3.095042 2.523932 1.811285 0.000000 2.410610 3.263763 4.457326 8.079677 1.022478 2.538204 6.065976 6.247037 2.120403 3.940862 2.652166 2.115988 4.688548 4.921759 6.821823 3.678289 2.585140 2.982220 3.689023 2.969126 0.000000 4.642199 3.272301 2.220333 5.954672 2.536483 1.028149 3.811519 4.439250 4.002067 2.034994 4.764783 2.130343 2.411380 3.337504 4.722549 5.734819 4.510397 4.455838 5.832019 4.756028 2.303130 0.000000 6.917305 2.194169 4.563752 4.495210 4.205010 2.801922 3.843089 2.146030 5.027296 2.158632 6.197110 2.830275 3.474669 1.090332 3.442640 8.146572 5.603640 4.577065 6.969280 6.027090 4.901449 3.791852 0.000000 9.046986 6.247200 2.551558 2.551512 6.792742 4.476040 1.024735 3.264445 8.196462 3.358553 9.056010 5.794381 2.083293 3.778671 2.072650 10.020013 8.710878 8.325203 10.109577 8.835119 6.738844 4.439013 4.867621 0.000000 9.180594 4.622102 5.108966 2.541109 6.475645 4.584507 3.260016 1.021144 7.427224 3.329617 8.554039 5.094536 3.837624 2.102915 2.054650 10.357791 7.982146 7.005038 9.367661 8.300874 7.021451 5.361816 2.429880 4.096386 0.000000 2.063477 6.879458 7.649054 11.776235 4.642175 6.393539 9.630761 10.073671 4.460041 7.750588 3.363156 5.944064 8.239590 8.776819 10.544042 1.101133 4.621947 5.424945 3.714413 3.684992 3.984451 5.912787 8.720010 10.128749 10.855764 0.000000 2.132612 6.788907 8.657989 12.368602 4.828750 6.917274 10.393634 10.447429 4.124078 8.277870 2.734599 6.131087 9.029302 9.091556 11.122656 1.110148 4.295052 4.870856 2.558520 3.084223 4.524225 6.687171 8.821600 11.020745 11.109123 1.804034 0.000000 2.135013 6.259190 7.519482 11.250212 4.345289 6.038572 9.257036 9.476560 4.102095 7.314485 2.736314 5.484410 7.931683 8.196255 10.037545 1.110591 4.649182 4.827198 3.145197 2.513986 3.928947 5.736838 8.059333 9.826543 10.185558 1.805813 1.806327 0.000000 1.4123232 0.1847081 0.1666938 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6145 LenP2D= 20173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.99D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.607542730520 -830.288219687008 0.319323043512 -830.879361912739 -0.591142225731 -830.960057418023 -0.080695505284 -830.972631629446 -0.012574211422 -830.979709476351 -0.007077846905 -830.980820523931 -0.001111047580 -830.980865695776 -0.000045171845 -830.980873169631 -0.000007473855 -830.980898965907 -0.000025796276 -830.980897812043 0.000001153863 -830.980899290791 -0.000001478748 -830.980899271995 0.000000018796 -830.980899307403 -0.000000035408 -830.980899311222 -0.000000003819 -830.980899311307 -0.000000000086 -830.980899311295 0.000000000013 -830.980899311314 -0.000000000020 -830.980899311 18 8.277888683459e+02 -4.105464512382e+03 1.366506337415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79610886e+00 4.19122306e-01 -6.04352178e-01 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003616894 -0.007718241 0.008898226 -0.005145145 0.060583728 -0.000827992 0.028147292 -0.073514028 0.012008597 -0.067548141 0.014355805 -0.010526875 -0.001515700 0.009075806 -0.011422620 -0.002308240 0.003374326 0.009694833 0.011361213 0.019192567 -0.000601155 0.006778793 -0.016876810 0.003458726 -0.001794845 0.008086001 0.012750776 0.013266485 -0.016866044 -0.001752521 -0.000656572 -0.004255274 0.008923716 0.011195417 -0.065434736 0.003024204 -0.027182487 0.063922954 -0.011183229 -0.006510473 0.025355105 -0.004348919 0.049150749 -0.006701165 0.007286647 0.000391740 -0.012655143 0.006845462 -0.001396488 0.003901088 -0.007625869 -0.001435409 -0.009846963 -0.002786384 0.001779025 0.006378629 0.001330377 -0.004712210 0.004539679 -0.001143389 -0.002119068 -0.001100139 0.001871675 -0.001017097 0.001981296 -0.001238271 -0.006659449 -0.011127335 0.000185014 0.004581739 0.005100936 0.000139803 -0.003008211 -0.004616416 0.000160518 0.004553554 -0.002089308 -0.007854922 0.008386727 0.005218008 -0.004630849 -0.002966305 0.001735673 -0.010635579 0.073514028 0.019112583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.001732780403 -831.001922507985 -0.000189727582 -831.001922082229 0.000000425755 -831.001923470836 -0.000001388607 -831.001936659199 -0.000013188363 -831.001936188692 0.000000470507 -831.001936901992 -0.000000713300 -831.001936935857 -0.000000033865 -831.001936950932 -0.000000015075 -831.001936953075 -0.000000002143 -831.001936953129 -0.000000000054 -831.001936953127 0.000000000002 -831.001936953153 -0.000000000026 -831.001936953 13 8.273363603518e+02 -4.077011987016e+03 1.352500138840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 V V V V V V -18.778863 -18.761108 -18.753617 -18.736516 -14.072160 -14.064990 -14.046408 -14.028500 -10.053605 -10.036402 -10.030811 -9.972055 -9.967700 -9.958367 -9.949033 -9.941747 -0.994007 -0.970798 -0.963654 -0.946364 -0.902050 -0.871187 -0.859105 -0.846888 -0.730399 -0.697570 -0.645201 -0.625590 -0.619113 -0.592272 -0.555379 -0.547691 -0.535426 -0.495438 -0.471581 -0.467428 -0.447682 -0.443839 -0.437626 -0.419925 -0.416212 -0.405026 -0.397002 -0.378831 -0.375080 -0.367943 -0.365892 -0.358672 -0.347116 -0.337646 -0.326752 -0.285144 -0.272803 -0.254427 -0.247956 -0.231761 -0.222983 -0.222018 -0.219616 -0.190295 -0.081083 -0.042190 0.002705 0.027385 0.033838 0.054351 0.068994 0.071912 0.079407 0.089836 0.101855 0.113497 0.116381 0.123440 0.145326 0.147517 0.149788 0.152155 0.157095 0.163250 0.168758 0.178788 0.183842 0.190710 0.207269 0.218557 0.221021 0.229370 0.233016 0.242255 0.251900 0.267463 0.287893 0.292216 0.301837 0.305019 0.311557 0.315189 0.318594 0.320943 0.327821 0.335877 0.345480 0.356973 0.366256 0.373207 0.384117 0.396513 0.427709 0.446362 0.449310 0.455445 0.485322 0.487633 0.492663 0.507800 0.539599 0.551565 0.557519 0.566077 0.594498 0.607134 0.631715 0.659347 0.680515 0.696795 0.715012 0.753594 0.763536 0.766309 0.777851 0.781308 0.789253 0.809201 0.814057 0.825294 0.833818 0.842738 0.850985 0.862368 0.880269 0.889664 0.923003 0.934514 0.944930 0.967194 0.986523 0.998309 1.003378 1.017008 1.061414 1.069686 1.112920 1.118774 1.123361 1.143163 1.179435 1.192873 1.245860 1.298395 1.322344 1.394054 1.405761 1.481991 1.630686 1.670836 1.680064 1.699620 22.281991 22.371682 22.403341 22.469998 22.521515 22.538355 22.601910 22.642069 31.418826 31.451100 31.469431 31.512224 41.496641 41.526241 41.543268 41.545591 29.118808 29.117725 29.117829 29.118117 22.044576 22.043767 22.044676 22.045874 15.959260 15.960037 15.956590 15.955519 15.955654 15.959261 15.959012 15.957798 2.231745 2.402355 2.446812 2.483373 2.261919 2.233175 2.205829 2.014750 1.799168 1.702075 1.690068 1.632943 1.886867 1.644229 1.570743 1.519406 1.604981 1.657520 1.499965 1.563160 1.446743 1.420564 1.248105 1.617402 1.667098 1.298441 1.339640 1.435025 2.269615 2.156624 1.672441 2.116981 1.245830 1.523932 1.487176 2.072585 1.906972 2.167803 2.357303 2.389750 2.154685 2.199209 2.232191 1.876481 1.950250 2.232044 2.339815 1.657568 1.445645 1.425696 2.307314 1.385111 1.418798 1.426229 1.901617 1.563031 1.996362 1.794960 1.986621 1.633458 1.608216 2.208581 1.602168 1.204176 1.583106 1.486283 1.157708 1.366088 1.643705 1.520122 1.255433 1.325652 1.283546 1.622201 1.873947 1.294460 2.102360 1.687342 1.360676 1.917399 1.615467 1.682999 1.345918 2.038203 2.284932 2.579360 1.842118 2.552716 1.833018 1.755648 2.180947 2.628321 1.958618 2.377870 2.092301 2.940336 3.008818 2.861020 2.225532 2.547678 2.761053 2.160243 2.209891 2.427519 2.284474 2.424533 2.202982 2.274575 2.553075 2.761775 2.805048 2.674068 2.631307 2.682521 2.616128 2.664460 2.727398 2.760299 2.756712 2.767040 2.941270 2.723582 2.657248 2.793190 2.987123 2.826183 2.809087 2.755809 2.677962 2.915677 2.835149 2.697287 2.897290 2.810344 2.579201 2.676700 2.678243 2.743482 2.711522 2.810116 2.754457 2.747975 2.990106 2.898109 3.429041 3.872857 3.543794 3.973474 5.131032 5.089093 5.097886 5.181363 57.406176 57.396527 57.396902 57.394716 57.402496 57.396342 57.382847 57.394401 80.074226 80.075676 80.072469 80.073912 105.848405 105.846404 105.845682 105.843882 8.273363603518D+02 PT2039S 2018-02-21T04:34:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.282487 -0.282042 -0.229877 -0.216487 -0.377132 -0.478624 -0.406257 -0.380955 -0.407208 0.275748 -0.260652 0.272022 0.115437 -0.208150 0.145795 -0.494349 0.239853 0.242434 0.201113 0.218219 0.303484 0.329435 0.323596 0.361773 0.347022 0.233229 0.208207 0.206855 0.00000 -14.06499 -14.04641 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0.68051 0.69680 0.71501 0.75359 0.76354 0.76631 0.77785 0.78131 0.78925 0.80920 0.81406 0.82529 0.83382 0.84274 0.85099 0.86237 0.88027 0.88966 0.92300 0.93451 0.94493 0.96719 0.98652 0.99831 1.00338 1.01701 1.06141 1.06969 1.11292 1.11877 1.12336 1.14316 1.17944 1.19287 1.24586 1.29839 1.32234 1.39405 1.40576 1.48199 1.63069 1.67084 1.68006 1.69962 22.28199 22.37168 22.40334 22.47000 22.52151 22.53836 22.60191 22.64207 31.41883 31.45110 31.46943 31.51222 41.49664 41.52624 41.54327 41.54559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|V|V|V|V|V|V -18.77886 -18.76111 -18.75362 -18.73652 -14.07216 -14.06499 -14.04641 -14.02850 -10.05361 -10.03640 -10.03081 -9.97205 -9.96770 -9.95837 -9.94903 -9.94175 -0.99401 -0.97080 -0.96365 -0.94636 -0.90205 -0.87119 -0.85911 -0.84689 -0.73040 -0.69757 -0.64520 -0.62559 -0.61911 -0.59227 -0.55538 -0.54769 -0.53543 -0.49544 -0.47158 -0.46743 -0.44768 -0.44384 -0.43763 -0.41992 -0.41621 -0.40503 -0.39700 -0.37883 -0.37508 -0.36794 -0.36589 -0.35867 -0.34712 -0.33765 -0.32675 -0.28514 -0.27280 -0.25443 -0.24796 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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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85943 0.94283 0.90780 1.20006 1.01582 1.19550 0.38665 0.25933 0.39937 1.13249 0.85926 0.96769 0.86024 1.28613 1.01939 1.08444 0.45338 0.24598 0.41550 1.13253 0.85918 0.97175 0.86926 1.25261 1.06777 1.05305 0.42581 0.25803 0.38912 1.13253 0.85919 0.97468 0.85228 1.01646 1.28020 1.08221 0.22095 0.43737 0.39624 1.15909 0.83127 0.81819 0.70538 0.94510 0.99342 1.19004 0.10280 0.18255 0.47387 1.15905 0.83122 0.81756 0.73656 0.95149 1.00824 1.18347 0.13906 0.17811 0.46263 1.15919 0.83108 0.83276 0.71824 0.98363 0.99590 1.14082 0.08931 0.17507 0.45151 1.15912 0.83119 0.82832 0.71444 0.98031 1.00330 1.14801 0.06477 0.18687 0.43776 1.17427 0.81425 0.73234 0.63171 0.81143 0.92090 0.91862 0.04274 0.17340 0.14057 1.17423 0.81430 0.75687 0.29212 0.82888 0.92176 0.87273 -0.07775 -0.09608 0.20839 1.17444 0.81420 0.74742 0.60249 0.92866 0.71316 0.93665 0.14160 0.03686 0.15761 1.17447 0.81443 0.79100 0.12215 0.85596 0.85331 0.78980 0.09915 0.06297 0.15337 1.17448 0.81406 0.78890 0.22483 0.84738 0.89006 0.76937 0.11098 0.10069 0.17158 1.17432 0.81423 0.75697 0.48734 0.81811 0.97655 0.80798 0.03018 0.15051 0.21183 1.17443 0.81447 0.79068 0.13316 0.87174 0.83641 0.80163 0.05571 0.21548 0.16079 1.17437 0.81436 0.74908 0.65891 0.84268 0.94644 0.83929 0.13121 0.20420 0.13051 0.51181 0.25485 0.50443 0.24293 0.51316 0.28748 0.51241 0.28129 0.48769 0.19086 0.48031 0.18389 0.49749 0.17041 0.48143 0.15373 0.48710 0.16219 0.51357 0.25015 0.51227 0.28000 0.51211 0.28155 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 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.299190 -0.324488 -0.279114 -0.252103 -0.401705 -0.467389 -0.377508 -0.354078 -0.360229 0.304548 -0.253098 0.283395 0.107662 -0.228028 0.145497 -0.491065 0.233340 0.252637 0.199362 0.206306 0.321449 0.335796 0.332096 0.364844 0.350705 0.236279 0.207735 0.206346 0.00000 2.08066599e+00 3.60331717e-01 -3.85198620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2885 0.9159 -0.9791 5.4558 -90.3726 -95.3408 -93.2111 -3.4097 -8.9071 0.4611 2.6023 -2.3660 -0.2363 -3.4097 -8.9071 0.4611 266.6361 9.2088 1.8275 -23.1285 -7.9507 -29.1505 1.7344 -6.5456 3.1854 1.0846 -7178.9089 -813.4936 -269.1215 199.4573 -142.5570 -50.2392 -121.2632 107.6219 -119.0542 -1084.4463 -1116.8622 -182.3945 54.8115 9.2532 11.7233 0 -831.001937 3.287E-9 4.248E-5 1.9347256,-1.7590644,-0.1756612,-2.535028,-6.6221995,0.3428361 C01 [X(C8H12N4O4)] 2.080666 0.3603317 -0.3851986 @ -0.000059382 0.000014814 0.000002858 0.000007673 0.000003581 -0.000036136 0.000019157 -0.000027706 0.000025937 0.000088614 -0.000005293 0.000026354 0.000037038 -0.000035321 -0.000042994 0.000103873 0.000011139 -0.000040777 -0.000011486 -0.000030531 0.000019460 0.000033334 0.000011673 0.000022129 0.000080914 0.000026648 -0.000112779 -0.000091803 0.000057772 0.000068019 0.000039039 -0.000017947 0.000109528 -0.000104477 -0.000012987 0.000106535 0.000026939 0.000000773 -0.000065345 0.000039863 -0.000011635 0.000009317 -0.000143428 0.000005789 -0.000053092 -0.000009942 0.000020884 -0.000010583 0.000047736 -0.000013410 -0.000032133 -0.000031999 0.000003947 0.000015388 0.000006568 0.000029603 0.000011990 -0.000027824 -0.000000768 0.000010007 -0.000029798 -0.000004272 0.000035075 -0.000016779 -0.000016142 -0.000042523 -0.000007994 -0.000007415 -0.000014279 -0.000000376 0.000018741 0.000003001 -0.000009248 -0.000012780 -0.000004985 0.000001802 -0.000002888 -0.000004229 0.000006349 0.000002021 -0.000000402 0.000005637 -0.000008292 -0.000005337 216.1099999999999 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000259340 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24522.inp" -scrdir="/scratch/" chk=000259340-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 000259340 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000192 0.000053 0.094521 0.031899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.371734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.1735708503 184 432 184 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 28 28 28 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 0 0 0 216.1099999999999 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.940891 0.000000 6.696467 5.005609 0.000000 10.388235 6.499394 4.698975 0.000000 2.782038 2.342584 4.753576 7.820431 0.000000 4.867305 2.349084 2.728008 5.553656 2.339191 0.000000 8.396871 5.274456 2.345543 2.353806 6.005246 3.666250 0.000000 8.479626 4.210248 4.088201 2.349909 5.801971 3.743126 2.342490 0.000000 2.397210 2.867622 6.217856 9.036054 1.465724 3.720458 7.365803 6.883853 0.000000 6.254717 2.908177 2.417623 4.156223 3.680547 1.403394 2.429770 2.408696 4.975033 0.000000 1.471261 4.100453 6.930990 10.058462 2.458217 4.677982 8.287665 7.977144 1.530571 5.980425 0.000000 4.132576 1.274711 4.122496 6.548615 1.384976 1.403355 4.914740 4.450145 2.492592 2.497311 3.625627 0.000000 7.020857 4.353708 1.272074 3.672603 4.709463 2.400088 1.408639 2.816629 6.118079 1.474621 6.993089 3.750339 0.000000 7.119384 2.858771 3.644484 3.640660 4.419684 2.493685 2.753953 1.399064 5.485201 1.380651 6.594771 3.056945 2.470887 0.000000 9.132190 5.324935 3.673244 1.260708 6.562690 4.293451 1.412118 1.400917 7.794105 2.895519 8.814135 5.303045 2.529664 2.483531 0.000000 1.461902 6.221758 7.629436 11.470650 4.132533 6.053660 9.434567 9.641088 3.740680 7.408773 2.443432 5.421106 8.063123 8.312814 10.230430 0.000000 2.663170 3.491835 6.697399 9.580387 2.123686 4.295181 7.899260 7.446232 1.107780 5.544719 2.162499 3.141587 6.646676 6.062268 8.344135 4.040432 0.000000 3.377149 2.397253 6.601272 8.854220 2.087036 3.931181 7.419893 6.594463 1.103272 4.991548 2.184734 2.547251 6.292537 5.223943 7.650957 4.599290 1.791140 0.000000 2.130802 4.812847 8.017292 11.008981 3.423394 5.689210 9.314095 8.859608 2.183127 6.963837 1.111555 4.534550 8.040339 7.474018 9.772643 2.737143 2.476896 2.561720 0.000000 2.126374 4.085787 6.811649 9.782176 2.750178 4.629945 8.070962 7.740171 2.188294 5.834666 1.111585 3.666696 6.829137 6.405528 8.564406 2.695572 3.095043 2.523932 1.811286 0.000000 2.410611 3.263764 4.457326 8.079676 1.022478 2.538203 6.065976 6.247037 2.120403 3.940861 2.652167 2.115988 4.688548 4.921758 6.821822 3.678289 2.585140 2.982220 3.689024 2.969126 0.000000 4.642199 3.272301 2.220334 5.954672 2.536483 1.028149 3.811519 4.439250 4.002067 2.034994 4.764783 2.130343 2.411380 3.337503 4.722549 5.734818 4.510397 4.455838 5.832019 4.756027 2.303129 0.000000 6.917306 2.194169 4.563753 4.495209 4.205011 2.801923 3.843088 2.146030 5.027296 2.158632 6.197110 2.830275 3.474670 1.090332 3.442640 8.146572 5.603640 4.577066 6.969280 6.027090 4.901449 3.791853 0.000000 9.046987 6.247201 2.551558 2.551511 6.792742 4.476040 1.024736 3.264445 8.196462 3.358554 9.056010 5.794381 2.083293 3.778672 2.072651 10.020013 8.710878 8.325203 10.109577 8.835119 6.738844 4.439013 4.867622 0.000000 9.180594 4.622102 5.108966 2.541109 6.475645 4.584507 3.260016 1.021144 7.427224 3.329617 8.554039 5.094535 3.837624 2.102915 2.054650 10.357791 7.982145 7.005038 9.367661 8.300873 7.021451 5.361817 2.429879 4.096387 0.000000 2.063477 6.879458 7.649055 11.776234 4.642174 6.393539 9.630761 10.073670 4.460041 7.750587 3.363156 5.944063 8.239590 8.776818 10.544041 1.101133 4.621947 5.424944 3.714413 3.684992 3.984451 5.912786 8.720010 10.128749 10.855764 0.000000 2.132612 6.788907 8.657989 12.368602 4.828750 6.917273 10.393634 10.447428 4.124079 8.277870 2.734599 6.131087 9.029302 9.091555 11.122656 1.110148 4.295052 4.870856 2.558521 3.084224 4.524225 6.687171 8.821601 11.020745 11.109123 1.804033 0.000000 2.135013 6.259190 7.519482 11.250212 4.345289 6.038571 9.257036 9.476560 4.102096 7.314484 2.736314 5.484410 7.931683 8.196255 10.037545 1.110591 4.649182 4.827197 3.145197 2.513986 3.928947 5.736837 8.059334 9.826543 10.185558 1.805813 1.806327 0.000000 C8H12N4O4 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 0 0 0 216.1099999999999 AuxInfo=1/0/N:16,9,11,14,10,13,12,15,5,8,6,7,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:28OO1O1O1NNNNCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s5s6;s3s7s10;s8s10;s4s7s8;s1;s9;s9;s11;s11;s5;s6;s14;s7;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4123232 0.1847081 0.1666938 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= 7260 NPrTT= 37500 LenC2= 6145 LenP2D= 20173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.99D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.620125151626 -830.679804276318 -0.059679124692 -830.834266814802 -0.154462538483 -829.915526266881 0.918740547921 -830.926919749732 -1.011393482852 -830.980871745831 -0.053951996098 -830.999833409662 -0.018961663831 -831.001863862507 -0.002030452845 -831.001957251808 -0.000093389302 -831.001971698979 -0.000014447171 -831.001983108138 -0.000011409158 -831.001981534228 0.000001573909 -831.001983503365 -0.000001969137 -831.001983493616 0.000000009749 -831.001983528987 -0.000000035371 -831.001983533683 -0.000000004696 -831.001983533796 -0.000000000113 -831.001983533835 -0.000000000039 -831.001983533805 0.000000000031 -831.001983534 19 8.273361136411e+02 -4.077011264568e+03 1.352499596543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022871. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 3.99D+02 1.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.56D+02 2.75D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 7.02D-01 1.12D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 8.13D-04 4.00D-03. 62 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 1.85D-07 4.39D-05. 11 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 1.63D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 2.61D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.275 9.253 131.256 -10.073 -5.750 70.394 344.149 54.364 293.780 -31.469 -28.931 110.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1154.500S 2018-02-21T04:38:56.000+01:00 -18.77887 -18.76112 -18.75362 -18.73653 -14.07217 -14.06500 -14.04641 -14.02850 -10.05361 -10.03641 -10.03082 -9.97207 -9.96771 -9.95837 -9.94904 -9.94175 -0.99401 -0.97080 -0.96366 -0.94637 -0.90205 -0.87119 -0.85911 -0.84689 -0.73040 -0.69758 -0.64520 -0.62559 -0.61912 -0.59227 -0.55538 -0.54769 -0.53543 -0.49544 -0.47158 -0.46743 -0.44769 -0.44385 -0.43763 -0.41993 -0.41622 -0.40503 -0.39701 -0.37884 -0.37508 -0.36795 -0.36590 -0.35868 -0.34712 -0.33765 -0.32676 -0.28515 -0.27281 -0.25444 -0.24796 -0.23177 -0.22299 -0.22203 -0.21962 -0.19029 -0.08108 -0.04219 0.00270 0.02738 0.03383 0.05435 0.06899 0.07191 0.07941 0.08985 0.10185 0.11350 0.11636 0.12344 0.14532 0.14750 0.14979 0.15215 0.15709 0.16324 0.16875 0.17877 0.18381 0.19073 0.20727 0.21845 0.22091 0.22936 0.23300 0.24220 0.25184 0.26739 0.28786 0.29222 0.30179 0.30498 0.31151 0.31517 0.31858 0.32093 0.32779 0.33586 0.34546 0.35698 0.36620 0.37319 0.38409 0.39648 0.42766 0.44635 0.44929 0.45544 0.48533 0.48763 0.49264 0.50780 0.53959 0.55155 0.55751 0.56610 0.59449 0.60714 0.63173 0.65933 0.68053 0.69680 0.71502 0.75359 0.76355 0.76632 0.77786 0.78128 0.78925 0.80920 0.81405 0.82529 0.83382 0.84274 0.85102 0.86238 0.88026 0.88966 0.92297 0.93450 0.94491 0.96716 0.98651 0.99831 1.00336 1.01703 1.06141 1.06966 1.11287 1.11875 1.12335 1.14314 1.17942 1.19287 1.24589 1.29837 1.32227 1.39400 1.40575 1.48203 1.63067 1.67084 1.68006 1.69963 22.28198 22.37168 22.40334 22.46999 22.52151 22.53835 22.60190 22.64206 31.41882 31.45109 31.46943 31.51222 41.49663 41.52624 41.54326 41.54558 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 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.299165 -0.324413 -0.279084 -0.252081 -0.401716 -0.467223 -0.377364 -0.353931 -0.360079 0.304306 -0.253205 0.283287 0.107497 -0.228037 0.145343 -0.491091 0.233311 0.252606 0.199382 0.206345 0.321460 0.335790 0.332126 0.364853 0.350709 0.236283 0.207734 0.206359 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 16 O O O O N N N N C C C C C C C C -0.299165 -0.324413 -0.279084 -0.252081 -0.080256 -0.131432 -0.012512 -0.003223 0.125838 0.304306 0.152522 0.283287 0.107497 0.104090 0.145343 0.159284 0.00000 2.08396304e+00 -2.77731580e-01 4.33512776e-01 2.12274929e+02 9.25269898e+00 1.31256468e+02 -1.00733619e+01 -5.75033010e+00 7.03941561e+01 -0.0008 -0.0008 -0.0004 2.8005 4.1240 12.4503 20.3137 38.9188 55.7013 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 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|A|A|A|A|A|A|A|A|A 20.2753 38.9048 55.6952 77.5211 97.4731 106.6373 111.4781 158.0559 181.2900 213.5101 228.6907 254.4006 273.6721 308.5034 365.2367 369.0934 385.3138 405.0898 503.1145 516.3260 540.2045 557.9446 576.5850 635.7119 692.5587 702.6848 706.2202 713.3937 736.1173 751.4192 776.5585 801.0915 821.9339 895.8520 898.8783 946.4732 985.1237 1016.9750 1066.6808 1089.9541 1119.1480 1125.4222 1138.2742 1155.0339 1199.1232 1205.1642 1221.8306 1248.3475 1271.1565 1334.0775 1350.5770 1357.1461 1374.3280 1389.4114 1427.4019 1438.0423 1459.3112 1466.1081 1466.8081 1480.8134 1495.8735 1521.8972 1604.3200 1626.1634 1658.4980 1685.4982 2931.3564 2940.5877 2982.9345 3004.4254 3010.8465 3083.7432 3107.8873 3205.0599 3452.6415 3532.4143 3542.6374 3569.8687 5.3498 4.4956 4.8016 3.5613 4.1704 5.0112 4.0000 5.9832 7.3733 1.4373 4.8275 4.9339 2.2109 5.6065 5.9411 6.1424 4.2683 3.5072 1.9408 7.0251 3.2911 2.0515 5.8768 1.2992 1.6593 1.3285 8.5183 4.5615 3.6219 5.6654 2.4768 3.0012 5.0224 2.7743 1.3012 3.0356 3.0397 3.3406 4.1469 1.7725 1.6544 2.1243 2.2766 1.4529 2.2629 1.5006 1.4214 1.5235 2.3572 2.4716 1.4422 1.5601 1.4143 3.0117 1.9101 1.1528 1.0514 1.0745 1.0851 1.0882 1.9597 2.8324 6.9456 4.7097 6.4702 5.9767 1.0398 1.0491 1.0809 1.0923 1.1033 1.0960 1.0979 1.0960 1.0763 1.0771 1.0774 1.0783 0.0013 0.0040 0.0088 0.0126 0.0233 0.0336 0.0293 0.0881 0.1428 0.0386 0.1488 0.1881 0.0976 0.3144 0.4669 0.4930 0.3734 0.3391 0.2894 1.1034 0.5659 0.3763 1.1511 0.3094 0.4689 0.3865 2.5031 1.3678 1.1563 1.8847 0.8800 1.1348 1.9991 1.3118 0.6194 1.6022 1.7381 2.0356 2.7800 1.2407 1.2208 1.5852 1.7379 1.1420 1.9171 1.2841 1.2503 1.3988 2.2442 2.5917 1.5499 1.6929 1.5739 3.4255 2.2930 1.4046 1.3192 1.3608 1.3756 1.4059 2.5837 3.8653 10.5327 7.3380 10.4858 10.0039 5.2642 5.3451 5.6665 5.8093 5.8927 6.1409 6.2482 6.6332 7.5596 7.9189 7.9670 8.0965 0.6354 0.3314 0.3949 4.8960 3.2367 11.9587 17.0974 0.0316 2.5220 1.9372 17.7559 2.0870 2.4200 5.7887 6.4731 30.2904 7.1864 6.1956 12.4478 14.9503 17.8938 41.5404 2.7734 65.8264 30.5549 145.6086 2.1454 2.7386 69.9237 7.6118 151.2627 2.3482 3.8137 4.0289 41.8687 11.5375 15.6685 17.6048 138.1388 2.5486 10.4347 32.2532 5.8796 26.3892 9.9079 8.5785 81.2207 188.6230 37.4367 37.6616 79.1425 31.2103 11.0750 201.9789 70.9319 6.8282 10.1035 53.1232 15.8439 17.0926 319.0381 695.0638 533.1672 35.9634 300.4572 503.2546 52.2265 98.4479 0.6920 145.8588 50.8384 7.1185 26.5108 7.8105 58.7219 65.2832 69.8172 89.6317 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.12 -0.02 -0.01 0.06 0.01 0.02 0.20 -0.05 -0.02 -0.21 0.00 0.00 0.17 0.00 0.01 0.15 -0.02 0.00 0.00 -0.04 -0.02 -0.13 -0.02 -0.02 0.12 -0.01 0.00 0.06 0.07 0.03 -0.02 -0.01 0.00 0.12 -0.01 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