Gaussian 09 GINC-KIMIK2033 CBGUSER 000195993 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:11,9,10,8,5,7,12,13,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OOO1NC3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s1s5;s4s5;s4s6;s5;s7;s4;s2s9;s3s10s12;s6;s8;s9;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7528.inp" -scrdir="/scratch/" chk=000195993.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 12 6 21 12 22 13 7 8 11 6 7 9 8 14 10 15 12 16 13 17 18 19 20 13 1.4126 0.9913 1.3662 1.0196 1.2344 1.4632 1.3162 1.4664 1.5007 1.4092 1.4093 1.5597 1.1149 1.3787 1.0833 1.3744 1.0857 1.4348 1.0782 1.1123 1.1126 1.1032 1.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 7 7 8 6 6 7 1 1 1 5 5 8 4 4 5 4 4 6 5 5 12 7 7 13 4 4 4 18 18 19 2 2 9 3 3 10 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 21 22 8 11 11 7 9 9 5 8 14 8 14 14 5 10 10 6 15 15 12 16 16 13 17 17 18 19 20 19 20 20 9 13 13 10 12 12 110.5974 108.5662 111.7756 122.0873 126.1354 110.3317 130.189 119.4676 116.1729 108.8246 105.086 101.1717 114.9433 110.5638 106.9063 127.1791 125.9121 109.76 128.0372 122.1968 116.7341 121.4309 121.835 117.0736 124.9519 117.974 110.3177 110.2606 113.0449 106.3082 108.358 108.2984 119.3017 115.9163 124.782 126.5821 117.388 116.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 8 8 11 11 7 7 11 11 7 7 7 8 8 8 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 5 5 14 14 4 4 5 5 5 5 16 16 7 7 17 17 2 2 9 9 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 8 14 9 13 5 10 5 10 6 15 6 15 18 19 20 18 19 20 1 8 14 1 8 14 4 10 4 10 12 16 12 16 4 15 4 15 4 15 13 17 13 17 2 13 2 13 3 12 3 12 3 10 3 10 21.2956 -92.0098 149.5501 179.8689 -0.1416 -0.1089 -179.5516 179.4392 -0.0035 -1.3768 177.7421 179.0973 -1.7838 59.2373 -57.8828 -179.2636 -121.2823 121.5975 0.2168 -119.8691 -2.2531 116.872 61.4066 179.0225 -61.8523 1.6108 -178.9374 -179.5085 -0.0567 178.9045 -1.0772 0.2784 -179.7033 125.0372 -54.1428 2.1944 -176.9856 -120.0283 60.7917 179.1784 -1.0733 -0.1633 179.585 179.6926 -0.2959 -0.3258 179.6857 -179.8127 0.1462 0.4209 -179.6203 0.0567 -179.9061 -179.9545 0.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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= 4656 NPrTT= 24171 LenC2= 4368 LenP2D= 15469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.23D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00813 0.00826 0.01133 0.01348 0.01516 0.01528 0.01687 0.01776 0.01832 0.02031 0.02100 0.02187 0.02208 0.05225 0.06414 0.06549 0.07179 0.07498 0.07590 0.11550 0.13974 0.14471 0.15999 0.16007 0.16031 0.16103 0.16321 0.16609 0.22247 0.23084 0.24099 0.24260 0.24706 0.25169 0.26195 0.27303 0.28775 0.30823 0.31903 0.32332 0.32346 0.33332 0.34173 0.34550 0.35442 0.35692 0.35898 0.36444 0.38702 0.39351 0.40757 0.41522 0.43895 0.47314 0.49390 0.54138 0.58045 0.62881 0.79206 RFO step: Lambda=-1.12821746D-06. 1 2 3 0.00183218 0.00000279 0.00000000 0.00000269 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.77728 1.87525 2.58813 1.96979 2.48445 2.70782 2.54195 2.78563 2.87663 2.69866 2.65628 2.88186 2.09407 2.66539 2.05681 2.66634 2.06674 2.70234 2.06635 2.08380 2.08386 2.07838 2.81020 1.89016 1.76163 1.97029 2.12284 2.19003 1.89683 2.29467 2.09152 2.04193 1.98432 1.80641 1.78934 1.94496 1.89725 1.86740 2.23081 2.18480 1.89911 2.15740 2.22668 2.03231 2.14070 2.11017 2.04013 2.15803 2.08502 1.90950 1.90831 1.91895 1.89584 1.91491 1.91612 2.15822 1.94988 2.17508 2.24138 1.99927 2.04252 0.73353 -1.34850 2.87968 -3.14021 -0.00183 -0.00689 -3.12888 3.12673 0.00473 -0.02987 3.11101 3.12006 -0.02224 1.04899 -1.02527 -3.13010 -2.10163 2.10729 0.00246 -2.23880 -0.05528 1.97125 0.92315 3.10666 -1.14999 0.04067 -3.11986 -3.11850 0.00415 3.12074 -0.02644 0.00137 3.13738 2.27212 -0.86873 0.05129 -3.08956 -2.00934 1.13300 3.11438 -0.02762 -0.00428 3.13690 3.13135 -0.00661 -0.00476 3.14046 -3.13606 -0.00081 0.00592 3.14118 0.00421 -3.13192 -3.14063 0.00642 0.00012 0.00007 0.00004 -0.00035 0.00032 -0.00016 0.00019 0.00011 -0.00002 0.00013 -0.00009 -0.00012 0.00010 -0.00007 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 0.00002 0.00001 0.00001 -0.00017 -0.00001 0.00007 0.00001 0.00004 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00003 0.00000 0.00000 0.00005 -0.00005 -0.00003 -0.00006 0.00009 -0.00002 0.00006 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00024 0.00018 0.00006 -0.00010 0.00009 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00062 -0.00128 0.00049 -0.00011 0.00011 0.00042 0.00017 0.00020 -0.00012 -0.00041 0.00010 0.00005 0.00002 0.00004 0.00002 -0.00004 0.00004 -0.00009 -0.00009 -0.00001 -0.00042 -0.00074 0.00004 -0.00001 -0.00016 0.00016 -0.00038 0.00043 -0.00005 0.00046 0.00114 -0.00052 0.00028 -0.00088 -0.00058 0.00014 -0.00012 -0.00002 -0.00009 -0.00063 0.00073 -0.00015 0.00048 -0.00033 0.00002 -0.00014 0.00012 -0.00012 -0.00035 -0.00023 0.00040 0.00014 0.00016 -0.00046 0.00014 0.00032 -0.00008 0.00020 -0.00012 0.00344 0.00175 0.00220 0.00044 0.00059 0.00031 0.00046 0.00018 0.00033 -0.00100 0.00049 -0.00086 0.00062 0.00013 -0.00008 0.00008 -0.00001 -0.00023 -0.00007 -0.00299 -0.00102 -0.00193 -0.00295 -0.00099 -0.00190 0.00050 0.00035 0.00048 0.00033 -0.00017 -0.00018 -0.00013 -0.00014 0.00268 0.00114 0.00122 -0.00033 0.00233 0.00078 -0.00036 -0.00031 -0.00018 -0.00013 -0.00003 -0.00019 -0.00002 -0.00019 0.00002 -0.00014 -0.00003 -0.00019 0.00005 0.00019 0.00020 0.00034 0.00003 0.00011 0.00010 -0.00076 0.00000 -0.00017 0.00018 0.00003 -0.00013 0.00016 -0.00010 -0.00020 0.00028 -0.00018 -0.00003 -0.00005 -0.00006 0.00022 -0.00005 0.00003 0.00003 0.00001 -0.00017 0.00075 0.00102 0.00008 0.00005 -0.00014 0.00004 0.00007 -0.00012 0.00003 0.00032 0.00050 0.00003 -0.00051 -0.00045 -0.00013 0.00016 -0.00003 -0.00008 -0.00005 0.00013 0.00008 0.00011 -0.00019 0.00016 -0.00009 -0.00007 -0.00005 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00100 0.00086 0.00013 -0.00046 0.00069 -0.00023 0.00065 0.00032 0.00039 -0.00116 -0.00171 0.00026 0.00051 0.00029 0.00054 -0.00095 0.00021 -0.00098 0.00018 -0.00006 -0.00007 -0.00007 -0.00002 -0.00003 -0.00004 -0.00148 -0.00103 -0.00176 -0.00097 -0.00052 -0.00125 0.00054 0.00030 0.00010 -0.00013 -0.00071 -0.00039 -0.00016 0.00016 0.00144 0.00022 0.00118 -0.00003 0.00194 0.00073 -0.00039 -0.00037 -0.00011 -0.00009 0.00008 0.00070 -0.00023 0.00039 -0.00062 0.00059 -0.00064 0.00057 0.00066 -0.00038 0.00010 -0.00093 -0.00003 0.00011 0.00071 -0.00204 0.00049 -0.00028 0.00028 0.00045 0.00004 0.00036 -0.00022 -0.00060 0.00038 -0.00013 -0.00001 0.00000 -0.00004 0.00018 -0.00002 -0.00006 -0.00006 0.00001 -0.00059 0.00001 0.00106 0.00007 -0.00010 0.00003 -0.00035 0.00050 -0.00017 0.00049 0.00145 -0.00002 0.00030 -0.00139 -0.00103 0.00000 0.00004 -0.00005 -0.00018 -0.00068 0.00086 -0.00007 0.00059 -0.00052 0.00018 -0.00023 0.00005 -0.00018 -0.00032 -0.00023 0.00043 0.00015 0.00016 -0.00146 0.00100 0.00046 -0.00053 0.00089 -0.00035 0.00408 0.00208 0.00259 -0.00072 -0.00112 0.00057 0.00097 0.00047 0.00087 -0.00194 0.00069 -0.00184 0.00080 0.00008 -0.00014 0.00001 -0.00003 -0.00026 -0.00010 -0.00446 -0.00205 -0.00369 -0.00393 -0.00151 -0.00315 0.00104 0.00066 0.00058 0.00020 -0.00088 -0.00057 -0.00029 0.00001 0.00412 0.00135 0.00240 -0.00037 0.00427 0.00150 -0.00075 -0.00068 -0.00029 -0.00022 0.00005 0.00050 -0.00025 0.00020 -0.00060 0.00045 -0.00066 0.00038 0.00071 -0.00018 0.00030 -0.00060 2.77725 1.87536 2.58885 1.96775 2.48494 2.70754 2.54223 2.78608 2.87667 2.69902 2.65606 2.88125 2.09445 2.66526 2.05680 2.66634 2.06670 2.70252 2.06633 2.08375 2.08380 2.07838 2.80961 1.89017 1.76268 1.97036 2.12274 2.19006 1.89649 2.29517 2.09135 2.04242 1.98577 1.80639 1.78965 1.94358 1.89622 1.86740 2.23086 2.18475 1.89893 2.15672 2.22754 2.03224 2.14129 2.10965 2.04031 2.15780 2.08507 1.90932 1.90799 1.91872 1.89627 1.91506 1.91628 2.15676 1.95088 2.17554 2.24085 2.00016 2.04216 0.73761 -1.34643 2.88227 -3.14092 -0.00295 -0.00632 -3.12792 3.12720 0.00560 -0.03181 3.11170 3.11823 -0.02144 1.04907 -1.02542 -3.13010 -2.10166 2.10704 0.00236 -2.24326 -0.05734 1.96756 0.91922 3.10515 -1.15314 0.04171 -3.11920 -3.11791 0.00435 3.11986 -0.02701 0.00108 3.13739 2.27624 -0.86738 0.05369 -3.08993 -2.00507 1.13450 3.11363 -0.02830 -0.00457 3.13668 3.13140 -0.00611 -0.00501 3.14066 -3.13666 -0.00036 0.00526 3.14156 0.00492 -3.13211 -3.14033 0.00582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000071 0.008143 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504148e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 12 6 21 12 22 13 7 8 11 6 7 9 8 14 10 15 12 16 13 17 18 19 20 13 1.4697 0.9923 1.3696 1.0424 1.3147 1.4329 1.3451 1.4741 1.5222 1.4281 1.4056 1.525 1.1081 1.4105 1.0884 1.411 1.0937 1.43 1.0935 1.1027 1.1027 1.0998 1.4871 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 6 12 7 7 8 6 6 7 1 1 1 5 5 8 4 4 5 4 4 6 5 5 12 7 7 13 4 4 4 18 18 19 2 2 9 3 3 10 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 21 22 8 11 11 7 9 9 5 8 14 8 14 14 5 10 10 6 15 15 12 16 16 13 17 17 18 19 20 19 20 20 9 13 13 10 12 12 108.2982 100.9339 112.889 121.6299 125.4793 108.6804 131.4747 119.8352 116.9939 113.6933 103.4998 102.5218 111.4382 108.7044 106.994 127.8162 125.1796 108.8109 123.6099 127.5793 116.4426 122.653 120.9037 116.8908 123.6462 119.463 109.4063 109.3383 109.9479 108.6237 109.7165 109.7856 123.6568 111.7201 124.6229 128.4217 114.5499 117.0276 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 D47 D48 D49 D50 D51 D52 D53 D54 21 21 21 22 22 8 8 11 11 7 7 11 11 7 7 7 8 8 8 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 5 5 14 14 4 4 5 5 5 5 16 16 7 7 17 17 2 2 9 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 6 6 6 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 8 14 9 13 5 10 5 10 6 15 6 15 18 19 20 18 19 20 1 8 14 1 8 14 4 10 4 10 12 16 12 16 4 15 4 15 4 15 13 17 13 17 2 13 2 13 3 12 3 12 3 10 3 42.0281 -77.2634 164.9934 -179.9205 -0.1047 -0.3946 -179.2718 179.1482 0.2711 -1.7115 178.2479 178.7665 -1.2741 60.1027 -58.7438 -179.3418 -120.4145 120.739 0.141 -128.2737 -3.1675 112.9444 52.8924 177.9985 -65.8895 2.3303 -178.755 -178.6768 0.2379 178.805 -1.5148 0.0785 179.7586 130.1828 -49.7746 2.9384 -177.0189 -115.1266 64.9161 178.4411 -1.5825 -0.2451 179.7313 179.4134 -0.3787 -0.2728 179.9351 -179.6832 -0.0462 0.3394 179.9763 0.2413 -179.446 -179.945 -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 = 0.0|-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 0 170.10119999999995 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|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 1.13230 0.85951 0.94562 0.89113 1.24298 1.19106 1.02638 0.47317 0.42586 0.23198 1.13229 0.85945 0.94792 0.89453 1.00421 1.18882 1.26570 0.22151 0.39913 0.50201 1.13238 0.85935 0.95935 0.85235 1.09263 1.24673 1.08443 0.26044 0.41905 0.40779 1.15934 0.83085 0.85011 0.68302 1.02257 1.01103 1.01723 0.10285 0.02962 0.36471 1.17418 0.81405 0.73701 0.41578 0.89676 0.89660 0.86366 -0.04659 -0.15048 0.22528 1.17436 0.81403 0.74208 0.59884 0.88848 0.82166 0.87598 0.04457 0.08831 0.17116 1.17436 0.81386 0.76259 0.32907 0.79224 0.92629 0.87684 -0.08564 -0.15446 0.22308 1.17443 0.81414 0.77500 0.49258 0.94781 0.85675 0.74605 0.15815 0.05990 0.19059 1.17426 0.81406 0.74450 0.53418 0.90992 0.94889 0.80287 0.13531 0.21378 0.24410 1.17420 0.81410 0.73747 0.52229 0.89431 0.93332 0.85421 0.05897 0.19370 0.30358 1.17421 0.81442 0.73550 0.71951 0.96327 0.76873 0.97082 0.20092 0.07568 0.21144 1.17444 0.81389 0.77697 0.33876 0.81500 0.91939 0.80158 -0.01947 0.04499 0.20378 1.17439 0.81394 0.77804 0.27428 0.89552 0.88884 0.78242 0.07162 0.09894 0.18507 0.50504 0.23779 0.50845 0.19906 0.51421 0.21029 0.51704 0.21892 0.50127 0.22863 0.50148 0.22936 0.50736 0.24731 0.47906 0.15562 0.45083 0.17270 -8.4751 -2.0952 0.1161 8.7311 -78.1266 -73.7585 -73.9650 15.8134 0.0121 -0.9365 -2.8432 1.5248 1.3184 15.8134 0.0121 -0.9365 -31.9625 -34.8734 -13.3903 -19.8946 -16.2230 5.9256 0.0803 6.9885 -4.5346 -5.6223 -1866.0374 -954.2706 -118.5939 140.9311 8.3197 59.0980 -23.4222 31.5325 -28.7954 -576.4357 -346.0427 -168.2158 -11.9117 13.1740 -23.9296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,8,5,7,12,13,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OOO1NC3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s1s5;s4s5;s4s6;s5;s7;s4;s2s9;s3s10s12;s6;s8;s9;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670032 0.000000 6.592283 2.541340 0.000000 3.484650 5.523943 4.997024 0.000000 2.551097 3.683799 4.184671 2.299736 0.000000 1.469672 5.099250 5.684648 2.336229 1.522249 0.000000 3.570013 4.107833 3.682102 1.432918 1.428068 2.397740 0.000000 2.507362 6.022359 5.992337 1.345141 2.376876 1.525013 2.315607 0.000000 3.300911 2.451235 3.686811 3.631619 1.405642 2.669704 2.452050 3.769499 0.000000 4.865939 3.670477 2.471867 2.553630 2.519871 3.765113 1.410462 3.673700 2.940767 0.000000 4.835183 6.554260 5.490058 1.474090 3.708152 3.773452 2.538041 2.506807 4.954999 3.074008 0.000000 4.609991 1.369580 2.358932 4.155460 2.394370 3.877185 2.744531 4.682914 1.410969 2.487791 5.222064 0.000000 5.319205 2.365301 1.314714 3.796491 2.882050 4.372964 2.420512 4.710112 2.566440 1.430016 4.493573 1.487095 0.000000 2.036728 5.457030 6.215987 3.035298 2.185928 1.108133 3.109448 2.153483 3.074890 4.411971 4.396058 4.326948 4.932584 0.000000 2.963231 7.105245 7.031679 2.148230 3.443412 2.352630 3.351296 1.088418 4.818500 4.654563 2.818656 5.769690 5.765731 2.747872 0.000000 3.275607 2.739151 4.543386 4.497287 2.197921 3.012048 3.462291 4.368494 1.093672 4.034156 5.894436 2.184502 3.551586 3.212083 5.335469 0.000000 5.728690 4.547656 2.785968 2.903489 3.518013 4.602606 2.212267 4.196589 4.034223 1.093465 2.866968 3.488872 2.186054 5.250512 5.045631 5.127616 0.000000 5.575165 6.600037 5.311292 2.114018 4.093317 4.337607 2.832570 3.210268 5.224685 3.051011 1.102702 5.321402 4.441638 4.782804 3.576133 6.208303 2.646675 0.000000 5.247432 6.555506 5.272053 2.113181 4.078829 4.350187 2.822351 3.211230 5.197686 3.029271 1.102733 5.285327 4.407794 5.138623 3.568535 6.180251 2.633847 1.791263 0.000000 5.029185 7.533010 6.582788 2.118677 4.409440 4.108059 3.441509 2.630767 5.749469 4.148574 1.099829 6.179323 5.554773 4.648614 2.487604 6.602148 3.961632 1.801077 1.801868 0.000000 0.992340 5.465071 6.311880 3.550579 2.634497 2.015056 3.520536 2.826498 3.276251 4.686600 4.828235 4.440232 5.092560 2.858516 3.346083 3.334172 5.525926 5.655841 5.031041 5.097978 0.000000 6.430200 1.042366 1.781113 5.780613 4.254618 5.748233 4.350251 6.477457 3.217115 3.575272 6.618983 1.871855 2.147686 6.162641 7.563914 3.698652 4.257472 6.564546 6.518120 7.660521 6.174847 0.000000 1.3199712 0.6135910 0.4292163 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= 145 145 145 145 145 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= 4656 NPrTT= 24171 LenC2= 4363 LenP2D= 15434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.57D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.629529916170 -627.633704944036 -0.004175027866 -627.549459120084 0.084245823952 -625.999919484676 1.549539635408 -626.000014006094 -0.000094521418 -624.731757903537 1.268256102557 -626.481888903580 -1.750131000043 -623.558435907058 2.923452996521 -627.654721542131 -4.096285635072 -626.950622582756 0.704098959375 -627.763661000273 -0.813038417517 -627.739199514033 0.024461486240 -627.904941126762 -0.165741612729 -627.916477367811 -0.011536241049 -627.922045902124 -0.005568534313 -627.923666318718 -0.001620416594 -627.923924675673 -0.000258356955 -627.923973992788 -0.000049317115 -627.923975752842 -0.000001760054 -627.923976186847 -0.000000434005 -627.923976401538 -0.000000214691 -627.923976434995 -0.000000033457 -627.923976449335 -0.000000014340 -627.923976449631 -0.000000000296 -627.923976449642 -0.000000000010 -627.923976449644 -0.000000000002 -627.923976449639 0.000000000005 -627.923976450 27 6.256283433604e+02 -3.021540772337e+03 9.912305831527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33437971e+00 -8.24307427e-01 4.56685999e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011450780 0.031366944 -0.024098294 0.021148844 -0.000348994 -0.001782271 0.081283270 -0.037231503 -0.011815081 0.012217809 -0.007242050 -0.001489444 0.003628876 0.008844131 0.005032708 -0.003768018 -0.029922913 0.013325686 -0.024667053 -0.003338958 0.001986636 -0.004791650 0.028125965 0.013798141 -0.024914743 0.006032322 0.002807611 0.009691408 -0.002859534 -0.000964483 0.004923547 -0.016440744 -0.004471889 0.011272579 -0.012585699 -0.002995001 -0.059570465 0.038361500 0.010384413 0.001805202 -0.006052527 -0.002079824 -0.004033251 -0.006889605 -0.001807918 0.001989924 0.005613544 0.001016418 -0.001080157 -0.010387778 -0.001546601 -0.001390867 0.005708094 -0.001940229 -0.001152440 0.004373990 0.003826775 0.001276159 0.005852381 0.000904138 -0.000553483 -0.001503955 0.000960455 -0.011864710 0.000525390 0.000948056 0.081283270 0.017552802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.940014536598 -627.940027293478 -0.000012756880 -627.939963807497 0.000063485981 -627.940024880363 -0.000061072866 -627.940026015377 -0.000001135014 -627.940028537089 -0.000002521712 -627.940028924592 -0.000000387504 -627.940028925235 -0.000000000643 -627.940028925334 -0.000000000099 -627.940028925325 0.000000000009 -627.940028925337 -0.000000000012 -627.940028925 11 6.250989775305e+02 -3.007345576141e+03 9.843090070370e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796459 -18.776976 -18.701108 -14.132117 -10.000285 -9.988008 -9.983386 -9.961861 -9.960039 -9.945135 -9.927254 -9.916796 -9.900104 -0.974957 -0.968461 -0.954720 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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 H 1S 2S 15 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|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 1.13240 0.85941 0.95306 0.90758 1.29024 1.12702 1.00531 0.51171 0.41230 0.22161 1.13235 0.85936 0.95321 0.90291 1.01022 1.19300 1.23589 0.23375 0.38752 0.48997 1.13251 0.85925 0.96172 0.89461 1.02900 1.23321 1.10743 0.27456 0.45369 0.44204 1.15934 0.83085 0.84801 0.69196 1.01698 1.00819 1.02136 0.09048 0.05069 0.37364 1.17426 0.81402 0.74221 0.42641 0.89527 0.89419 0.83626 -0.05984 -0.15414 0.22416 1.17438 0.81402 0.73968 0.60365 0.87981 0.80949 0.88725 0.04207 0.07367 0.18929 1.17433 0.81395 0.75805 0.34943 0.80400 0.91870 0.87011 -0.07915 -0.14749 0.22454 1.17440 0.81420 0.76873 0.49242 0.93097 0.84445 0.78004 0.14929 0.06488 0.21498 1.17430 0.81410 0.74345 0.56160 0.89746 0.94747 0.79619 0.13317 0.20745 0.23992 1.17425 0.81415 0.73666 0.53332 0.88291 0.92715 0.84560 0.06354 0.17311 0.29892 1.17422 0.81438 0.73865 0.71530 0.96444 0.76342 0.97519 0.19318 0.07218 0.20722 1.17447 0.81393 0.77762 0.35461 0.81949 0.91831 0.77957 -0.01633 0.03327 0.20519 1.17445 0.81398 0.77351 0.32236 0.87559 0.88286 0.77535 0.02820 0.07023 0.20333 0.50420 0.22467 0.50640 0.20819 0.50954 0.21581 0.51073 0.23425 0.50539 0.22500 0.50533 0.22545 0.50979 0.25029 0.48400 0.16260 0.43654 0.19363 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 O O O N C C C C C C C C C H H H H H H H H H -0.420642 -0.398184 -0.388017 -0.091491 0.207210 -0.213302 0.313532 -0.234366 -0.515108 -0.449616 -0.618202 0.139866 0.080130 0.271126 0.285409 0.274654 0.255018 0.269615 0.269220 0.239918 0.353399 0.369831 0.00000 -3.63091178e+00 -9.01275132e-01 -1.80026538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2289 -2.2908 -0.0458 9.5090 -82.6756 -74.8921 -73.7125 14.9808 1.0605 -1.0628 -5.5822 2.2013 3.3809 14.9808 1.0605 -1.0628 -57.7250 -40.4561 -14.1619 -18.1462 -19.1212 1.7515 -2.8297 6.9137 -5.7660 -2.6356 -2025.6342 -982.3804 -113.7610 137.2725 19.7004 84.2502 -23.6085 31.8173 -26.8462 -598.4985 -351.1697 -167.7451 -16.6422 17.9466 -21.0493 0 -627.9400289 3.777E-9 1.438E-4 -4.150248,1.6366089,2.5136391,11.1378504,0.7884531,-0.7901464 C01 [X(C9H9N1O3)] -3.6309118 -0.9012751 -0.0180027 @ -0.000040964 0.000144647 0.000023551 0.000146144 -0.000164454 -0.000052548 0.000263777 -0.000193946 -0.000037585 0.000340284 0.000017830 0.000003054 0.000116022 0.000245254 0.000047400 -0.000029460 -0.000374866 -0.000099584 -0.000142841 -0.000270370 -0.000026113 -0.000157778 0.000344444 0.000023543 -0.000041764 0.000062058 -0.000005827 0.000072423 0.000014877 0.000001399 -0.000053660 -0.000116181 0.000009189 -0.000061795 -0.000367605 -0.000015016 -0.000357375 0.000379210 0.000033402 0.000028511 0.000025683 0.000097686 0.000039298 -0.000070775 -0.000024665 0.000050124 -0.000042663 -0.000014509 -0.000023612 0.000065568 0.000017764 0.000001282 0.000001123 0.000024964 0.000001205 0.000012453 -0.000018848 -0.000006269 -0.000001810 0.000003646 0.000022001 -0.000016753 -0.000062765 -0.000165553 0.000306274 0.000071860 170.10119999999995 AuxInfo=1/0/N:11,9,10,8,5,7,12,13,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OOO1NC3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s1s5;s4s5;s4s6;s5;s7;s4;s2s9;s3s10s12;s6;s8;s9;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000195993 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,9,10,8,5,7,12,13,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OOO1NC3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s1s5;s4s5;s4s6;s5;s7;s4;s2s9;s3s10s12;s6;s8;s9;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8096.inp" -scrdir="/scratch/" chk=000195993-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000420 0.000145 0.009308 0.003034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.490751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.9975847228 148 348 148 47 47 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 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,8,5,7,12,13,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OOO1NC3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s1s5;s4s5;s4s6;s5;s7;s4;s2s9;s3s10s12;s6;s8;s9;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670032 0.000000 6.592283 2.541340 0.000000 3.484650 5.523943 4.997024 0.000000 2.551096 3.683799 4.184670 2.299736 0.000000 1.469672 5.099250 5.684648 2.336229 1.522249 0.000000 3.570012 4.107833 3.682101 1.432919 1.428068 2.397740 0.000000 2.507362 6.022359 5.992337 1.345140 2.376876 1.525013 2.315607 0.000000 3.300911 2.451235 3.686810 3.631620 1.405642 2.669704 2.452050 3.769499 0.000000 4.865938 3.670477 2.471868 2.553630 2.519870 3.765112 1.410461 3.673699 2.940766 0.000000 4.835183 6.554259 5.490058 1.474090 3.708152 3.773451 2.538041 2.506807 4.954999 3.074007 0.000000 4.609991 1.369580 2.358932 4.155460 2.394369 3.877185 2.744531 4.682914 1.410968 2.487791 5.222064 0.000000 5.319205 2.365301 1.314714 3.796491 2.882050 4.372964 2.420511 4.710112 2.566440 1.430017 4.493573 1.487095 0.000000 2.036727 5.457029 6.215987 3.035298 2.185928 1.108133 3.109448 2.153484 3.074889 4.411970 4.396058 4.326947 4.932584 0.000000 2.963230 7.105245 7.031679 2.148230 3.443412 2.352629 3.351296 1.088418 4.818500 4.654563 2.818657 5.769689 5.765731 2.747873 0.000000 3.275606 2.739152 4.543386 4.497287 2.197921 3.012047 3.462291 4.368494 1.093672 4.034156 5.894436 2.184502 3.551587 3.212082 5.335468 0.000000 5.728689 4.547657 2.785969 2.903489 3.518013 4.602606 2.212267 4.196589 4.034223 1.093466 2.866967 3.488872 2.186054 5.250512 5.045631 5.127616 0.000000 5.575164 6.600038 5.311292 2.114018 4.093318 4.337607 2.832570 3.210267 5.224685 3.051011 1.102701 5.321402 4.441638 4.782804 3.576133 6.208303 2.646675 0.000000 5.247432 6.555506 5.272053 2.113181 4.078829 4.350187 2.822351 3.211230 5.197686 3.029271 1.102733 5.285327 4.407794 5.138624 3.568535 6.180251 2.633847 1.791264 0.000000 5.029185 7.533010 6.582788 2.118677 4.409441 4.108059 3.441509 2.630767 5.749469 4.148574 1.099830 6.179323 5.554773 4.648615 2.487604 6.602148 3.961632 1.801077 1.801868 0.000000 0.992340 5.465071 6.311880 3.550579 2.634496 2.015057 3.520536 2.826499 3.276251 4.686600 4.828236 4.440232 5.092560 2.858516 3.346083 3.334171 5.525926 5.655841 5.031042 5.097979 0.000000 6.430200 1.042366 1.781112 5.780614 4.254618 5.748233 4.350251 6.477457 3.217115 3.575272 6.618983 1.871855 2.147686 6.162641 7.563914 3.698652 4.257472 6.564547 6.518121 7.660522 6.174847 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,8,5,7,12,13,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OOO1NC3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s1s5;s4s5;s4s6;s5;s7;s4;s2s9;s3s10s12;s6;s8;s9;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3199713 0.6135910 0.4292163 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= 4656 NPrTT= 24171 LenC2= 4363 LenP2D= 15434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.57D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.654448821947 -627.615866349921 0.038582472026 -627.607645480988 0.008220868933 -625.769596860728 1.838048620260 -625.769684343135 -0.000087482407 -624.705405891018 1.064278452117 -626.282163409787 -1.576757518769 -615.761384631697 10.520778778089 -627.212756297280 -11.451371665583 -627.373169158693 -0.160412861412 -627.737411986872 -0.364242828179 -627.829971021363 -0.092559034491 -627.890124885051 -0.060153863687 -627.934538888490 -0.044414003439 -627.936738122426 -0.002199233936 -627.939308220605 -0.002570098179 -627.939939262029 -0.000631041424 -627.940015863914 -0.000076601885 -627.940025839147 -0.000009975234 -627.940026213358 -0.000000374211 -627.940026568413 -0.000000355054 -627.940026594567 -0.000000026154 -627.940026597398 -0.000000002831 -627.940026598649 -0.000000001250 -627.940026598966 -0.000000000318 -627.940026598975 -0.000000000009 -627.940026599 26 6.250989995079e+02 -3.007345651736e+03 9.843090409060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 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= 6.88D-15 1.45D-09 XBig12= 1.77D+04 1.29D+02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 3.77D+03 9.27D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 1.78D+01 5.04D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 7.80D-03 1.23D-02. 54 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 1.18D-06 1.01D-04. 10 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 1.59D-10 1.24D-06. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 8.43D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.181 -12.781 129.774 4.721 3.206 59.213 1512.369 -304.523 360.899 32.908 6.804 94.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.800S Wed Nov 1 03:13:42 2017 -18.79646 -18.77698 -18.70111 -14.13212 -10.00028 -9.98801 -9.98339 -9.96186 -9.96004 -9.94514 -9.92725 -9.91679 -9.90010 -0.97496 -0.96846 -0.95472 -0.87743 -0.78611 -0.75041 -0.69945 -0.66974 -0.65330 -0.58167 -0.55790 -0.53740 -0.51170 -0.47981 -0.47571 -0.47351 -0.43806 -0.43396 -0.42631 -0.41718 -0.39600 -0.38340 -0.36968 -0.36131 -0.35187 -0.32120 -0.31318 -0.28913 -0.28208 -0.27643 -0.25467 -0.21221 -0.18324 -0.15161 -0.13644 -0.02861 -0.01373 0.03415 0.04020 0.04667 0.07167 0.08943 0.09310 0.10046 0.10412 0.11263 0.11754 0.12586 0.14535 0.15934 0.16282 0.18005 0.18836 0.20206 0.20590 0.21380 0.25098 0.26034 0.26520 0.27527 0.28326 0.30238 0.30492 0.31761 0.32786 0.33146 0.34992 0.35165 0.36623 0.37391 0.39558 0.39744 0.40424 0.40853 0.42719 0.43016 0.44068 0.44143 0.46602 0.49213 0.51158 0.51264 0.53825 0.54643 0.56384 0.59248 0.62115 0.63120 0.63923 0.69754 0.70212 0.71660 0.73040 0.74927 0.79498 0.81835 0.82671 0.83022 0.84980 0.85783 0.90012 0.93197 0.96181 0.96865 0.98759 0.99634 1.02024 1.03052 1.03307 1.05662 1.06950 1.11717 1.13677 1.13981 1.16741 1.29186 1.32552 1.37575 1.44850 1.62206 1.72420 1.76622 22.26498 22.44632 22.49280 22.52313 22.57047 22.59786 22.65362 22.70887 22.77196 31.43237 41.45629 41.54635 41.60489 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 O O O N C C C C C C C C C H H H H H H H H H -0.420642 -0.398182 -0.388010 -0.091500 0.207216 -0.213305 0.313551 -0.234361 -0.515116 -0.449609 -0.618232 0.139858 0.080118 0.271119 0.285399 0.274659 0.255028 0.269628 0.269226 0.239923 0.353396 0.369834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.067246 -0.028348 -0.388010 -0.091500 0.207216 0.057814 0.313551 0.051038 -0.240457 -0.194580 0.160544 0.139858 0.080118 0.00000 -3.63964725e+00 8.62988558e-01 6.27114827e-02 2.29181225e+02 -1.27808544e+01 1.29774441e+02 4.72073278e+00 3.20602553e+00 5.92129312e+01 -3.0582 -0.0009 -0.0007 0.0003 7.5186 8.4902 84.4887 105.2409 123.3586 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 84.4847 105.2322 123.3552 139.0932 193.3365 226.3282 253.3636 294.5538 314.7776 342.8965 391.0606 416.2230 423.0427 460.4747 489.6736 550.8741 602.1153 630.2311 665.1593 678.8914 708.3914 713.3510 756.4565 787.7112 821.8323 863.3532 904.6620 937.0903 994.7171 1030.4280 1073.3037 1114.6284 1123.7985 1140.6819 1173.8472 1200.4116 1206.2010 1220.1822 1260.1084 1316.5109 1336.5055 1343.1400 1387.0027 1410.5779 1458.1867 1464.6820 1473.6528 1508.3183 1558.6831 1579.8785 1587.9684 2802.1980 3003.1883 3011.7106 3105.8552 3136.8868 3164.0782 3166.0625 3235.8111 3545.2906 6.4695 4.1031 2.2667 1.4368 4.9982 3.9458 4.1557 4.4482 1.2634 5.1153 6.5974 4.3368 3.7503 5.8105 3.2653 3.5483 2.7726 2.1510 7.0194 4.0398 6.8146 2.9547 4.1531 1.7734 3.3565 1.3998 1.0803 5.4250 2.1897 2.9707 2.3012 2.2027 1.4505 1.5909 2.3004 1.3448 1.9315 1.4743 2.5518 3.1707 1.4250 2.5423 2.3423 1.6067 1.0436 3.0332 1.2492 3.1757 5.9449 5.1291 6.2348 1.0607 1.0807 1.0336 1.1018 1.1031 1.0929 1.0922 1.0970 1.0666 0.0272 0.0268 0.0203 0.0164 0.1101 0.1191 0.1572 0.2274 0.0738 0.3544 0.5944 0.4427 0.3954 0.7259 0.4613 0.6344 0.5922 0.5034 1.8298 1.0970 2.0148 0.8859 1.4002 0.6483 1.3357 0.6147 0.5209 2.8068 1.2765 1.8584 1.5619 1.6124 1.0793 1.2196 1.8676 1.1417 1.6557 1.2933 2.3873 3.2379 1.4997 2.7023 2.6548 1.8836 1.3074 3.8339 1.5983 4.2567 8.5096 7.5429 9.2631 4.9075 5.7427 5.5236 6.2619 6.3956 6.4466 6.4507 6.7672 7.8984 3.4979 0.4712 2.1907 0.2552 1.0854 3.6316 3.9188 33.7317 19.5070 7.0873 11.5068 4.8909 4.0117 13.1570 3.9904 4.6670 14.1272 13.1303 3.5777 13.6519 6.5449 1.6135 57.9378 25.3304 30.4498 16.1037 131.4518 39.8336 33.3090 44.6794 107.3549 1.1016 1.0878 51.6878 46.3352 34.4453 46.5834 24.2188 94.6530 80.5942 148.4328 490.2151 9.3498 68.8027 22.0774 11.9159 58.2840 256.1573 159.9757 8.9547 118.3074 223.5620 4.8765 18.6989 4.9130 4.7987 5.8439 1.8844 46.9738 15.3788 8 8 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