Gaussian 09 GINC-KIMIK2034 CBGUSER 000190727 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1801999999999 0 1 AuxInfo=1/0/N:15,13,11,10,9,7,8,12,14,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:24SOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;;;s1s7;s4;s7s9;s8;s2s5s7;s9s11;s3s4s6;s2;s10;s11;s13;s4;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-714.inp" -scrdir="/scratch/" chk=000190727.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 000190727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 13 15 15 15 5 8 12 15 14 9 14 19 12 14 23 24 8 10 12 11 10 13 16 13 17 18 20 21 22 1.7431 1.7544 1.3556 1.461 1.2175 1.4308 1.4197 1.021 1.3195 1.4146 1.0148 1.006 1.4139 1.392 1.4804 1.3914 1.4054 1.4196 1.0988 1.3935 1.0895 1.0887 1.0947 1.0956 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 9 9 14 1 14 14 23 8 8 10 1 1 7 4 4 10 7 7 9 8 8 13 2 2 5 9 9 11 3 3 4 2 2 2 20 20 21 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 14 19 19 12 23 24 24 10 12 12 7 11 11 10 13 13 9 16 16 13 17 17 5 7 7 11 18 18 4 6 6 20 21 22 21 22 22 94.4085 116.2146 124.3729 115.8098 119.0083 108.9616 115.6158 121.7884 114.1598 121.303 109.2685 129.4285 109.6291 129.3448 121.026 122.3918 116.5682 121.0264 117.6187 120.4115 121.969 118.375 121.119 120.506 125.3855 116.8822 117.7323 120.6502 120.1628 119.187 124.5657 121.026 114.3812 109.8061 101.4267 109.8198 112.2219 110.9719 112.1849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 15 15 12 12 12 14 14 19 19 9 9 19 19 1 1 23 23 24 24 10 10 12 12 8 8 12 12 8 8 10 10 1 1 7 7 4 4 13 13 4 4 10 10 8 8 17 17 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 5 8 8 12 12 15 15 15 9 9 9 9 14 14 14 14 12 12 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 12 7 11 5 7 20 21 22 10 13 10 13 3 6 3 6 2 7 3 4 3 4 1 11 1 11 9 16 9 16 2 5 2 5 13 17 13 17 7 16 7 16 11 18 11 18 9 18 9 18 -0.0203 0.0151 179.9183 0.3456 -179.728 -61.3391 179.7864 60.9483 7.5509 -173.7815 177.1117 -4.2208 -2.0218 176.094 -171.2723 6.8435 179.9466 0.0207 -10.5172 171.2935 -156.7327 25.0779 179.974 0.0613 -0.0063 -179.919 0.1175 -179.5821 -179.9066 0.3938 -179.942 -0.0097 0.0798 -179.9879 -179.9565 -0.0119 -0.0629 179.8817 178.3147 -1.9907 -0.2945 179.4001 -178.387 1.5735 0.3 -179.7395 -0.1141 179.925 179.9409 -0.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5654 LenP2D= 18831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.02D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00639 0.00885 0.01235 0.01409 0.01503 0.01525 0.01649 0.01772 0.01809 0.01860 0.01956 0.02019 0.02086 0.02141 0.02187 0.02277 0.02362 0.05515 0.10153 0.10621 0.15719 0.15922 0.16000 0.16000 0.16001 0.16003 0.16026 0.16074 0.16587 0.21229 0.22699 0.23181 0.23601 0.24006 0.24862 0.25130 0.25132 0.25304 0.25888 0.27512 0.30870 0.33568 0.34176 0.34220 0.34275 0.34615 0.34902 0.35109 0.36174 0.37899 0.39286 0.41802 0.42429 0.42899 0.43770 0.44243 0.45097 0.45606 0.46671 0.47310 0.49231 0.52335 0.55152 0.60187 0.91355 RFO step: Lambda=-6.18465155D-08. 1 2 3 0.00142036 0.00000212 0.00000000 0.00000348 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.45341 3.43659 2.60408 2.79612 2.39112 2.68675 2.65621 1.93021 2.53121 2.63891 1.92166 1.92318 2.68798 2.67076 2.76258 2.66445 2.67252 2.70509 2.06216 2.65710 2.06757 2.07479 2.08572 2.07681 2.08575 1.60266 2.02489 2.22467 2.00822 2.05029 1.88923 2.02946 2.17767 2.07604 2.12296 1.92670 2.23352 1.92348 2.25879 2.10092 2.15509 2.03440 2.09369 2.06105 2.11379 2.10835 2.06369 2.12240 2.09710 2.12386 2.07662 2.08271 2.12406 2.08322 2.07591 2.17281 2.12515 1.98523 1.92436 1.82496 1.92411 1.94328 1.90305 1.94334 -0.00030 -0.00010 3.14134 0.00287 -3.13830 -1.05394 3.13868 1.04818 -0.00123 3.14007 3.14042 -0.00147 0.00366 -3.13820 -3.13799 0.00334 -3.14050 0.00066 0.00013 -3.14121 -3.13521 0.00663 -3.14132 0.00041 0.00045 -3.14101 0.00005 3.14118 3.14143 -0.00063 3.14042 -0.00076 -0.00098 3.14102 3.14130 -0.00030 -0.00047 3.14113 3.14086 -0.00027 -0.00043 -3.14156 -3.14094 0.00046 0.00037 -3.14142 0.00009 -3.14131 -3.14151 0.00028 0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00004 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00017 0.00031 0.00009 -0.00004 0.00013 0.00001 0.00000 0.00002 0.00005 -0.00005 0.00002 -0.00006 -0.00007 -0.00002 -0.00016 -0.00015 -0.00002 -0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00006 0.00001 0.00008 0.00001 -0.00010 0.00001 0.00000 -0.00010 0.00005 -0.00005 0.00018 -0.00013 -0.00011 -0.00002 0.00012 0.00005 -0.00007 0.00001 -0.00003 0.00001 0.00002 -0.00007 0.00002 0.00004 0.00009 -0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00012 0.00017 0.00000 -0.00011 -0.00001 0.00007 -0.00001 0.00006 0.00036 -0.00031 -0.00025 0.00005 0.00018 0.00002 0.00000 0.00000 0.00097 0.00074 0.00090 0.00067 0.00078 0.00078 0.00085 0.00085 -0.00019 -0.00033 0.00093 0.00093 0.00069 0.00069 0.00014 0.00008 0.00019 0.00013 -0.00004 0.00028 -0.00011 0.00021 -0.00003 0.00010 0.00002 0.00016 -0.00010 -0.00006 -0.00003 0.00001 -0.00027 -0.00059 -0.00003 -0.00035 0.00030 0.00030 0.00008 0.00008 -0.00005 -0.00004 -0.00009 -0.00008 -0.00018 0.00002 -0.00010 0.00005 -0.00011 0.00007 -0.00003 -0.00002 -0.00011 0.00000 -0.00006 0.00002 -0.00003 0.00004 0.00016 0.00003 0.00002 0.00000 -0.00003 0.00009 0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00012 0.00001 0.00011 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00009 0.00012 -0.00001 -0.00002 0.00003 -0.00006 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00005 0.00001 0.00005 0.00006 0.00011 -0.00017 0.00001 0.00013 0.00000 -0.00007 0.00001 -0.00008 0.00055 -0.00039 -0.00031 -0.00011 0.00040 -0.00013 -0.00013 -0.00011 0.00193 0.00184 0.00161 0.00152 0.00010 0.00009 0.00043 0.00041 -0.00010 -0.00061 0.00000 0.00001 -0.00028 -0.00026 0.00019 0.00012 0.00014 0.00007 -0.00004 0.00023 0.00002 0.00030 -0.00017 0.00033 -0.00023 0.00027 -0.00013 -0.00014 -0.00004 -0.00005 -0.00020 -0.00047 -0.00010 -0.00038 0.00027 0.00031 0.00018 0.00022 -0.00011 -0.00014 -0.00009 -0.00013 -0.00002 0.00033 0.00000 0.00001 0.00002 0.00008 -0.00003 0.00000 -0.00006 -0.00005 -0.00005 -0.00003 -0.00009 0.00002 0.00000 -0.00012 0.00000 -0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00008 0.00009 -0.00001 -0.00011 -0.00004 0.00015 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00006 0.00003 0.00004 0.00006 -0.00008 0.00002 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00091 -0.00070 -0.00056 -0.00007 0.00059 -0.00010 -0.00012 -0.00011 0.00290 0.00258 0.00251 0.00218 0.00088 0.00087 0.00128 0.00127 -0.00029 -0.00095 0.00093 0.00094 0.00042 0.00043 0.00032 0.00019 0.00033 0.00020 -0.00009 0.00051 -0.00009 0.00051 -0.00020 0.00043 -0.00020 0.00043 -0.00023 -0.00020 -0.00007 -0.00005 -0.00046 -0.00106 -0.00013 -0.00073 0.00057 0.00060 0.00026 0.00029 -0.00015 -0.00019 -0.00018 -0.00021 3.45339 3.43692 2.60408 2.79613 2.39114 2.68683 2.65618 1.93021 2.53115 2.63886 1.92162 1.92314 2.68789 2.67078 2.76258 2.66433 2.67252 2.70506 2.06216 2.65715 2.06754 2.07476 2.08569 2.07680 2.08573 1.60266 2.02488 2.22463 2.00825 2.05031 1.88923 2.02945 2.17762 2.07611 2.12288 1.92679 2.23351 1.92336 2.25875 2.10107 2.15509 2.03436 2.09374 2.06102 2.11381 2.10835 2.06363 2.12242 2.09713 2.12391 2.07653 2.08274 2.12402 2.08322 2.07595 2.17283 2.12513 1.98522 1.92437 1.82497 1.92410 1.94329 1.90305 1.94332 0.00061 -0.00080 3.14078 0.00281 -3.13771 -1.05404 3.13856 1.04808 0.00167 -3.14054 -3.14026 0.00072 0.00454 -3.13733 -3.13671 0.00461 -3.14080 -0.00028 0.00106 -3.14027 -3.13479 0.00706 -3.14100 0.00060 0.00077 -3.14081 -0.00004 -3.14149 3.14134 -0.00011 3.14022 -0.00033 -0.00118 3.14146 3.14107 -0.00050 -0.00054 3.14108 3.14039 -0.00134 -0.00056 3.14090 -3.14037 0.00106 0.00063 -3.14113 -0.00006 -3.14150 3.14150 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.009988 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.145801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 13 15 15 15 5 8 12 15 14 9 14 19 12 14 23 24 8 10 12 11 10 13 16 13 17 18 20 21 22 1.8275 1.8186 1.378 1.4796 1.2653 1.4218 1.4056 1.0214 1.3395 1.3964 1.0169 1.0177 1.4224 1.4133 1.4619 1.41 1.4142 1.4315 1.0912 1.4061 1.0941 1.0979 1.1037 1.099 1.1037 -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 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 5 12 9 9 14 1 14 14 23 8 8 10 1 1 7 4 4 10 7 7 9 8 8 13 2 2 5 9 9 11 3 3 4 2 2 2 20 20 21 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 14 19 19 12 23 24 24 10 12 12 7 11 11 10 13 13 9 16 16 13 17 17 5 7 7 11 18 18 4 6 6 20 21 22 21 22 22 91.8258 116.0178 127.4642 115.0627 117.4731 108.2447 116.2794 124.7712 118.9485 121.6368 110.3917 127.9715 110.207 129.419 120.374 123.4778 116.5625 119.9597 118.0892 121.1112 120.7996 118.2409 121.6043 120.1548 121.688 118.9813 119.3307 121.6994 119.3596 118.941 124.4929 121.7619 113.7452 110.2576 104.5622 110.2435 111.3418 109.0365 111.345 -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 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 8 5 5 15 15 12 12 12 14 14 19 19 9 9 19 19 1 1 23 23 24 24 10 10 12 12 8 8 12 12 8 8 10 10 1 1 7 7 4 4 13 13 4 4 10 10 8 8 17 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 5 8 8 12 12 15 15 15 9 9 9 9 14 14 14 14 12 12 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 12 7 11 5 7 20 21 22 10 13 10 13 3 6 3 6 2 7 3 4 3 4 1 11 1 11 9 16 9 16 2 5 2 5 13 17 13 17 7 16 7 16 11 18 11 18 9 18 9 -0.0174 -0.0056 179.9854 0.1645 -179.8113 -60.3862 179.8334 60.0564 -0.0703 -180.0872 -180.0671 -0.0841 0.2096 -179.8054 -179.7937 0.1914 -179.9377 0.038 0.0073 -179.9782 -179.6344 0.3801 -179.9846 0.0235 0.0256 -179.9664 0.0028 -180.0238 179.9907 -0.0358 179.9328 -0.0436 -0.0562 179.9674 179.983 -0.0169 -0.0268 179.9733 179.9579 -0.0156 -0.0245 180.002 -179.9625 0.0263 0.0211 -179.99 0.005 -179.9839 180.0049 -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 0 0 214.1801999999999 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74110 1.22726 0.97878 1.00625 1.10635 0.82823 1.79494 1.79005 1.81004 0.21087 0.21191 0.20877 0.66253 0.59916 0.85232 0.36995 0.29817 0.87270 1.13231 0.85935 0.94788 0.88460 1.15713 0.99033 1.29913 0.35509 0.16054 0.46310 1.13242 0.85929 0.96898 0.83482 1.26198 1.09734 1.06507 0.39655 0.24612 0.38478 1.15910 0.83120 0.81701 0.75341 0.96021 0.96675 1.19676 0.17564 0.14371 0.50182 1.15995 0.83010 0.88769 0.89562 1.07827 0.84869 0.93828 0.27714 0.14150 0.37120 1.15916 0.83126 0.82727 0.73905 0.94950 1.00587 1.18025 0.19431 0.22970 0.52451 1.17428 0.81378 0.74943 0.44709 0.92978 0.88889 0.81810 -0.20515 -0.24594 0.22096 1.17427 0.81382 0.73651 0.71960 0.86960 0.94910 0.82790 0.00537 0.06943 0.28582 1.17438 0.81408 0.76514 0.29369 0.80959 0.95184 0.81686 -0.10649 -0.24856 0.20015 1.17428 0.81394 0.74685 0.58591 0.91087 0.96747 0.76894 0.07122 0.21252 0.21337 1.17432 0.81411 0.74961 0.51513 0.91501 0.94279 0.78270 -0.00965 0.13264 0.21904 1.17436 0.81391 0.78101 0.24025 0.90409 0.81419 0.83100 0.12442 -0.01761 0.19118 1.17432 0.81411 0.74874 0.54199 0.92862 0.91232 0.79752 0.20094 0.09944 0.26192 1.17447 0.81442 0.79467 0.13044 0.85515 0.86221 0.78616 0.07291 0.11695 0.14818 1.17435 0.81427 0.75474 0.67386 0.82103 0.83906 0.98286 0.10824 0.13844 0.19747 0.49571 0.16469 0.51660 0.23747 0.51849 0.25441 0.49798 0.20483 0.51364 0.24619 0.51534 0.25090 0.51356 0.24580 0.49178 0.17343 0.50288 0.20422 -4.5023 -2.4759 1.4508 5.3391 -74.9459 -81.0648 -97.3114 13.9892 -6.8773 -0.9902 9.4948 3.3759 -12.8707 13.9892 -6.8773 -0.9902 -216.1615 18.6399 55.4860 8.7540 6.7272 57.1306 -5.7480 15.3299 16.7328 -3.3864 -3133.6733 -1299.8650 -152.6382 11.0837 -51.1311 69.7290 24.4348 126.4261 39.3715 -761.9033 -693.2518 -286.5233 1.0894 19.7466 -3.6984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:15,13,11,10,9,7,8,12,14,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:24SOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;;;s1s7;s4;s7s9;s8;s2s5s7;s9s11;s3s4s6;s2;s10;s11;s13;s4;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.924689 0.000000 6.922886 4.786783 0.000000 6.046602 5.413954 2.364569 0.000000 1.827465 2.373242 6.397538 6.175760 0.000000 8.298877 6.928250 2.326229 2.346609 8.185127 0.000000 2.667858 2.447091 4.266033 3.757714 2.418615 5.826437 0.000000 1.818567 3.651972 5.347036 4.244193 2.618890 6.528729 1.422419 0.000000 4.624870 4.405079 2.988209 1.421768 4.832184 3.717085 2.424807 2.825534 0.000000 4.032652 3.000535 2.898226 2.497951 3.759350 4.431120 1.413305 2.475814 1.414235 0.000000 2.924306 4.884335 5.411535 3.737006 4.023216 6.082155 2.457536 1.409968 2.478189 2.876713 0.000000 2.581956 1.378021 5.080031 5.072242 1.339461 6.951729 1.461896 2.368441 3.825288 2.583988 3.699428 0.000000 4.173951 5.164203 4.396517 2.427082 4.921529 4.746184 2.794554 2.416867 1.431471 2.463968 1.406077 4.242576 0.000000 6.997142 5.551730 1.265325 1.405608 6.800163 1.396449 4.464450 5.267488 2.535415 3.057531 4.999926 5.557266 3.774809 0.000000 4.549795 1.479645 6.109657 6.890073 2.737275 8.324252 3.779785 4.784992 5.875705 4.476832 6.122287 2.424271 6.560086 6.966622 0.000000 4.846432 2.769643 2.196892 2.768442 4.200905 4.173961 2.186786 3.466779 2.184335 1.091249 3.967953 2.884873 3.459225 2.787376 4.208838 0.000000 3.173556 5.826820 6.442109 4.599436 4.630806 6.912625 3.459084 2.191334 3.466312 3.970708 1.094108 4.559638 2.172491 5.932314 6.972327 5.061957 0.000000 5.078435 6.249216 4.896347 2.624498 5.978258 4.714791 3.892460 3.411255 2.189908 3.452973 2.162545 5.339406 1.097932 4.027861 7.654646 4.361589 2.487031 0.000000 6.539712 6.349656 3.244174 1.021425 6.899477 2.467339 4.497118 4.722335 2.072460 3.372149 3.924590 5.887847 2.519721 2.084163 7.829258 3.768992 4.599752 2.265184 0.000000 4.470166 2.130360 6.732617 7.375896 2.706467 8.897780 4.108122 4.942107 6.297561 4.943480 6.304441 2.724135 6.862537 7.534861 1.103714 4.786813 7.077130 7.952423 8.281523 0.000000 5.599231 2.053016 6.040895 7.182307 3.807891 8.338707 4.499827 5.655119 6.336941 4.923825 6.928058 3.297144 7.197978 7.041982 1.099001 4.418370 7.843954 8.273942 8.168457 1.819029 0.000000 4.465669 2.130197 6.731435 7.372537 2.703940 8.896807 4.104395 4.937236 6.293594 4.940307 6.298991 2.721573 6.857493 7.533097 1.103733 4.785094 7.071197 7.947130 8.277412 1.797524 1.819081 0.000000 9.054364 7.300597 2.518083 3.264052 8.780166 1.016900 6.494734 7.325879 4.563201 5.081619 6.989792 7.497791 5.688935 2.059516 8.625440 4.632401 7.861205 5.716608 3.480108 9.233732 8.511414 9.233626 0.000000 8.624587 7.663667 3.261887 2.582474 8.710460 1.017702 6.303738 6.815473 4.002351 4.964670 6.165660 7.541158 4.771193 2.146341 9.096578 4.894510 6.874748 4.504453 2.275194 9.637203 9.188117 9.636891 1.752608 0.000000 0.9069504 0.3169631 0.2352338 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5632 LenP2D= 18715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.47D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1059.88488291489 -1059.77765919721 0.107223717675 -1060.08835623386 -0.310697036646 -1060.08897222101 -0.000615987151 -1060.17204977167 -0.083077550655 -1060.20401066953 -0.031960897867 -1060.20555310512 -0.001542435587 -1060.20578456967 -0.000231464551 -1060.20582445023 -0.000039880555 -1060.20582716533 -0.000002715102 -1060.20588732017 -0.000060154838 -1060.20588741401 -0.000000093846 -1060.20588742931 -0.000000015292 -1060.20588763595 -0.000000206642 -1060.20588766362 -0.000000027669 -1060.20588766475 -0.000000001133 -1060.20588766483 -0.000000000085 -1060.20588766484 -0.000000000010 -1060.20588766482 0.000000000020 -1060.20588766 19 1.056779636190e+03 -4.587392560086e+03 1.423153112017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77135670e+00 -9.74089147e-01 5.70770491e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.033207592 -0.032425453 -0.000720810 -0.003772410 0.004466878 0.000049166 0.028276907 0.057182134 -0.010899276 -0.000404647 0.007774517 -0.004174843 0.013613148 0.022050935 -0.002119843 0.008544602 0.000042864 0.003580057 0.018662173 0.005057040 -0.001988294 -0.008795481 0.006878900 0.000306202 -0.017786263 0.002260017 0.003760566 -0.006627470 0.014356453 0.000055601 0.000359939 -0.012388422 0.000398541 -0.031390448 -0.013281729 0.003046391 -0.001741889 -0.000205734 0.000102584 -0.033095951 -0.055046352 0.008961949 -0.007255222 0.006573643 0.000166390 0.000901365 -0.006718652 0.000348362 0.000440752 -0.003567534 0.000084580 -0.004224036 -0.003670359 0.000663966 -0.001421051 0.001118149 0.000273316 0.005515478 0.000997121 0.002864270 0.005557379 0.005937572 -0.000737854 0.004947053 0.000565786 -0.003714975 0.001048372 0.005860858 -0.004016793 -0.004559890 -0.013818632 0.003710747 0.057182134 0.014167058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.21896397753 -1060.21897977057 -0.000015793034 -1060.21897923289 0.000000537683 -1060.21897990754 -0.000000674651 -1060.21897993046 -0.000000022926 -1060.21897994227 -0.000000011804 -1060.21897994314 -0.000000000874 -1060.21897994317 -0.000000000030 -1060.21897994316 0.000000000011 -1060.21897994 9 1.056096377621e+03 -4.559957310329e+03 1.409892667714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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0.49639 1.16014 0.82994 0.90014 0.91773 1.05461 0.80931 0.93084 0.26430 0.17459 0.37151 1.15908 0.83137 0.81958 0.72813 0.94892 0.98820 1.21457 0.18920 0.21955 0.56238 1.17429 0.81382 0.75059 0.43953 0.92332 0.88904 0.81781 -0.23255 -0.26383 0.22186 1.17437 0.81385 0.73360 0.74526 0.84324 0.93479 0.81640 0.02060 0.06882 0.28218 1.17438 0.81411 0.76469 0.29455 0.81171 0.94728 0.81375 -0.11152 -0.24268 0.20056 1.17431 0.81396 0.74754 0.59191 0.90009 0.96600 0.76678 0.08998 0.21108 0.21575 1.17435 0.81413 0.75046 0.52870 0.90550 0.93889 0.77784 -0.00416 0.13521 0.22445 1.17441 0.81388 0.78204 0.26920 0.90288 0.80466 0.82157 0.09853 -0.01141 0.19718 1.17435 0.81413 0.74830 0.55459 0.92240 0.90462 0.79486 0.19703 0.09295 0.26578 1.17450 0.81446 0.79415 0.12628 0.84906 0.85766 0.77986 0.08658 0.10463 0.15105 1.17437 0.81430 0.75239 0.68038 0.80126 0.84836 0.97755 0.10788 0.14638 0.20082 0.49947 0.16089 0.51405 0.24193 0.51506 0.26704 0.49986 0.20823 0.50974 0.24864 0.51352 0.25230 0.50972 0.24868 0.48643 0.16442 0.49387 0.20100 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 S O O N N N C C C C C C C C C H H H H H H H H H 0.359704 -0.260715 -0.283635 -0.485942 -0.413105 -0.660994 0.466126 -0.433119 0.533165 -0.477396 -0.245384 0.147059 -0.469000 0.261784 -0.503689 0.339637 0.244014 0.217895 0.291914 0.241619 0.234182 0.241595 0.349147 0.305137 0.00000 -1.92160018e+00 -1.25639324e+00 2.17267994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8842 -3.1934 0.5522 5.8616 -70.9145 -81.9104 -98.3370 17.3165 -2.2857 -1.6928 12.8061 1.8103 -14.6164 17.3165 -2.2857 -1.6928 -243.0065 14.6441 50.9116 13.0270 -6.2774 30.4129 -4.4190 14.8194 14.4108 -2.7001 -3038.3628 -1315.5660 -154.8871 82.0908 97.0397 88.8532 18.5262 152.3263 38.9821 -782.4910 -730.9056 -291.1967 -2.4507 27.0601 -3.6687 0 -1060.2189799 9.302E-9 2.624E-5 9.5210219,1.3458776,-10.8668995,12.8743662,-1.6993777,-1.2585391 C01 [X(C9H9N3O2S1)] -1.9216002 -1.2563932 0.217268 @ 0.000023614 -0.000022307 0.000039715 -0.000012477 -0.000022129 0.000010592 -0.000027333 -0.000058737 -0.000003496 -0.000049931 -0.000015190 0.000018501 -0.000054003 0.000019038 -0.000047029 -0.000002786 -0.000001715 0.000030249 -0.000012120 -0.000012783 -0.000010476 -0.000063670 0.000009915 -0.000018600 0.000052658 -0.000012060 -0.000021071 -0.000001440 0.000012366 0.000046931 0.000058921 0.000003375 -0.000011981 0.000086153 0.000018439 0.000038910 -0.000039847 -0.000000431 -0.000012734 0.000015806 0.000066990 -0.000020541 0.000003176 -0.000001172 0.000002486 -0.000003511 -0.000004370 -0.000021369 0.000001097 0.000004544 0.000000645 0.000004766 0.000006891 -0.000009645 0.000013221 -0.000000043 0.000003232 -0.000006633 0.000004524 0.000000377 0.000003549 0.000001862 0.000001964 -0.000004566 0.000004724 0.000005370 0.000011678 -0.000017878 -0.000014304 0.000003677 0.000016147 -0.000007726 214.1801999999999 AuxInfo=1/0/N:15,13,11,10,9,7,8,12,14,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:24SOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;;;s1s7;s4;s7s9;s8;s2s5s7;s9s11;s3s4s6;s2;s10;s11;s13;s4;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000190727 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:15,13,11,10,9,7,8,12,14,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:24SOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;;;s1s7;s4;s7s9;s8;s2s5s7;s9s11;s3s4s6;s2;s10;s11;s13;s4;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30056.inp" -scrdir="/scratch/" chk=000190727-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 000190727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000108 0.000035 0.014465 0.003651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.173647e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.7492803139 176 408 176 58 58 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 24 24 24 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 0 214.1801999999999 AuxInfo=1/0/N:15,13,11,10,9,7,8,12,14,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:24SOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;;;s1s7;s4;s7s9;s8;s2s5s7;s9s11;s3s4s6;s2;s10;s11;s13;s4;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.924690 0.000000 6.922886 4.786783 0.000000 6.046602 5.413954 2.364569 0.000000 1.827465 2.373242 6.397539 6.175760 0.000000 8.298877 6.928250 2.326229 2.346609 8.185127 0.000000 2.667858 2.447091 4.266033 3.757714 2.418615 5.826437 0.000000 1.818567 3.651973 5.347037 4.244194 2.618890 6.528729 1.422420 0.000000 4.624870 4.405079 2.988209 1.421768 4.832184 3.717085 2.424808 2.825535 0.000000 4.032652 3.000535 2.898226 2.497951 3.759350 4.431120 1.413305 2.475815 1.414235 0.000000 2.924306 4.884335 5.411535 3.737006 4.023216 6.082155 2.457536 1.409968 2.478190 2.876713 0.000000 2.581956 1.378022 5.080030 5.072242 1.339462 6.951729 1.461896 2.368441 3.825288 2.583988 3.699428 0.000000 4.173951 5.164203 4.396517 2.427082 4.921529 4.746185 2.794554 2.416867 1.431471 2.463968 1.406077 4.242575 0.000000 6.997141 5.551729 1.265325 1.405607 6.800163 1.396450 4.464450 5.267488 2.535415 3.057530 4.999926 5.557265 3.774809 0.000000 4.549795 1.479645 6.109657 6.890073 2.737275 8.324252 3.779785 4.784993 5.875705 4.476833 6.122288 2.424272 6.560086 6.966622 0.000000 4.846432 2.769643 2.196892 2.768441 4.200905 4.173961 2.186786 3.466779 2.184335 1.091249 3.967954 2.884873 3.459225 2.787375 4.208838 0.000000 3.173556 5.826819 6.442109 4.599436 4.630806 6.912625 3.459083 2.191333 3.466311 3.970708 1.094108 4.559637 2.172491 5.932313 6.972327 5.061956 0.000000 5.078435 6.249216 4.896347 2.624499 5.978258 4.714791 3.892460 3.411255 2.189908 3.452972 2.162545 5.339405 1.097932 4.027861 7.654645 4.361589 2.487031 0.000000 6.539712 6.349655 3.244174 1.021425 6.899477 2.467339 4.497118 4.722335 2.072460 3.372149 3.924590 5.887846 2.519722 2.084162 7.829258 3.768991 4.599752 2.265184 0.000000 4.470165 2.130359 6.732616 7.375896 2.706467 8.897780 4.108121 4.942107 6.297561 4.943480 6.304440 2.724134 6.862537 7.534860 1.103713 4.786813 7.077129 7.952421 8.281523 0.000000 5.599231 2.053016 6.040894 7.182307 3.807892 8.338707 4.499827 5.655119 6.336942 4.923826 6.928058 3.297144 7.197978 7.041981 1.099001 4.418370 7.843954 8.273942 8.168457 1.819030 0.000000 4.465669 2.130198 6.731436 7.372537 2.703941 8.896807 4.104395 4.937237 6.293594 4.940307 6.298992 2.721574 6.857493 7.533097 1.103733 4.785094 7.071198 7.947130 8.277412 1.797524 1.819081 0.000000 9.054364 7.300597 2.518083 3.264052 8.780166 1.016900 6.494734 7.325879 4.563201 5.081619 6.989793 7.497791 5.688936 2.059516 8.625440 4.632400 7.861205 5.716608 3.480109 9.233731 8.511413 9.233626 0.000000 8.624586 7.663667 3.261887 2.582473 8.710460 1.017702 6.303738 6.815473 4.002350 4.964670 6.165660 7.541157 4.771192 2.146340 9.096578 4.894510 6.874748 4.504453 2.275194 9.637202 9.188116 9.636891 1.752608 0.000000 C9H9N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:15,13,11,10,9,7,8,12,14,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:24SOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;;;s1s7;s4;s7s9;s8;s2s5s7;s9s11;s3s4s6;s2;s10;s11;s13;s4;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9069503 0.3169631 0.2352338 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5632 LenP2D= 18715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.47D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1059.90122832150 -1059.19901800174 0.702210319760 -1059.76252173878 -0.563503737043 -1060.11200684573 -0.349485106946 -1060.17917146039 -0.067164614661 -1060.20894730504 -0.029775844647 -1060.21714274307 -0.008195438032 -1060.21886129875 -0.001718555684 -1060.21898080283 -0.000119504077 -1060.21900976838 -0.000028965548 -1060.21901330045 -0.000003532073 -1060.21899005186 0.000023248587 -1060.21898987004 0.000000181827 -1060.21899015661 -0.000000286572 -1060.21899029401 -0.000000137404 -1060.21899033454 -0.000000040530 -1060.21899033617 -0.000000001628 -1060.21899033625 -0.000000000080 -1060.21899033631 -0.000000000057 -1060.21899033630 0.000000000007 -1060.21899034 20 1.056096252753e+03 -4.559957028589e+03 1.409892505186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 5.27D+02 1.33D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 3.00D+02 5.30D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.46D+00 1.95D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.40D-03 6.55D-03. 61 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 5.65D-07 9.04D-05. 14 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 3.61D-11 7.97D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 5.71D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.943 0.247 165.034 0.023 -0.015 60.110 420.409 14.729 359.215 0.162 -0.045 88.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.900S 2017-10-18T03:22:34.000+02:00 -88.12238 -18.80271 -18.73654 -14.04949 -14.02937 -14.01688 -10.04164 -9.99346 -9.96570 -9.94343 -9.94297 -9.92866 -9.92651 -9.92531 -9.90997 -7.72211 -5.74566 -5.74043 -5.73142 -0.98590 -0.96769 -0.87508 -0.85876 -0.83309 -0.78148 -0.70868 -0.70198 -0.66734 -0.63740 -0.60136 -0.57410 -0.53937 -0.52642 -0.51653 -0.49300 -0.46717 -0.44814 -0.42704 -0.41412 -0.41377 -0.40208 -0.39928 -0.38423 -0.37025 -0.36611 -0.35809 -0.33267 -0.32847 -0.31246 -0.29243 -0.29157 -0.26082 -0.24375 -0.24082 -0.23492 -0.21942 -0.21032 -0.18530 -0.07139 -0.04598 -0.04302 0.00025 0.01691 0.02184 0.02840 0.05746 0.07062 0.09286 0.10716 0.10803 0.11041 0.13429 0.14877 0.15819 0.17073 0.18097 0.18462 0.20418 0.21233 0.22199 0.23607 0.24210 0.24548 0.25562 0.25705 0.27087 0.28529 0.28651 0.29925 0.30299 0.31040 0.31832 0.32833 0.33727 0.34805 0.35952 0.36920 0.37955 0.38612 0.39364 0.40012 0.40117 0.41213 0.42267 0.44124 0.44806 0.46095 0.47862 0.48148 0.49443 0.49508 0.51119 0.51860 0.53096 0.54555 0.57098 0.57113 0.60419 0.60867 0.62254 0.65276 0.65579 0.68339 0.69360 0.71204 0.76744 0.77313 0.78196 0.79415 0.79785 0.79970 0.84122 0.86680 0.87453 0.89460 0.91343 0.92956 0.94830 0.96181 0.98204 1.04041 1.05479 1.06756 1.07064 1.10642 1.14719 1.15431 1.17426 1.18424 1.23249 1.30297 1.33090 1.39059 1.40412 1.46063 1.69168 1.76922 5.08276 5.12662 5.17603 7.40872 22.26815 22.37813 22.51469 22.52039 22.56688 22.60985 22.67550 22.70946 22.78483 31.43350 31.49099 31.50370 41.54175 41.54428 191.66102 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 S O O N N N C C C C C C C C C H H H H H H H H H 0.359668 -0.260744 -0.283655 -0.486027 -0.413093 -0.661048 0.466059 -0.432945 0.533233 -0.477573 -0.245416 0.147098 -0.469009 0.261903 -0.503649 0.339722 0.244029 0.217890 0.291916 0.241607 0.234171 0.241589 0.349148 0.305126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N C C C C C C C C C 0.359668 -0.260744 -0.283655 -0.194111 -0.413093 -0.006774 0.466059 -0.432945 0.533233 -0.137852 -0.001387 0.147098 -0.251118 0.261903 0.213718 0.00000 1.98141212e+00 -1.18000947e+00 -2.29161793e-03 2.17942998e+02 2.46551975e-01 1.65033538e+02 2.32047560e-02 -1.52533209e-02 6.01096285e+01 -4.2085 0.0006 0.0011 0.0015 3.6903 4.6395 38.0414 53.9769 95.8527 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 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 37.9638 53.9628 95.8514 96.4704 132.8883 159.1124 176.2924 195.1202 259.7772 264.5035 280.8919 302.7108 343.8569 348.8952 427.8094 433.4620 494.6997 502.1295 517.0504 535.1603 562.4462 583.5913 591.4234 668.5587 698.6582 704.8297 713.2678 737.7365 768.6451 812.3308 897.3234 941.2266 942.1270 949.1400 982.4394 1028.6961 1043.4699 1105.2632 1116.7108 1160.5175 1164.5017 1230.6348 1262.7811 1291.7834 1341.0466 1387.2163 1404.7658 1434.9395 1449.2177 1457.0737 1465.7892 1483.2497 1509.4747 1577.4867 1610.7472 1619.1653 1661.8569 2997.1042 3096.2246 3113.5929 3145.8235 3159.9592 3193.0367 3533.6710 3544.1961 3697.1692 5.1081 5.8036 5.3211 3.3424 2.9526 1.2395 5.0554 4.3880 2.0521 6.4055 2.6963 5.2511 4.5216 6.0575 3.2683 5.1579 1.1449 10.7033 5.2515 4.6547 8.1767 1.2183 4.8767 4.1222 8.2192 6.8833 9.0937 5.8431 6.6418 1.5010 5.4444 1.3839 5.3748 1.3792 3.4146 6.8665 1.9331 2.3683 1.2549 1.4794 1.3774 1.9449 1.5911 2.8506 3.6554 3.2183 4.9454 2.8176 1.0498 2.0379 1.1227 3.8486 2.4775 4.7418 1.3149 6.5559 3.7188 1.0296 1.1044 1.0893 1.1047 1.0951 1.0935 1.0674 1.0543 1.1039 0.0043 0.0100 0.0288 0.0183 0.0307 0.0185 0.0926 0.0984 0.0816 0.2640 0.1253 0.2835 0.3150 0.4344 0.3524 0.5710 0.1651 1.5900 0.8272 0.7854 1.5240 0.2445 1.0050 1.0856 2.3638 2.0147 2.7258 1.8737 2.3120 0.5836 2.5828 0.7224 2.8108 0.7320 1.9418 4.2812 1.2401 1.7046 0.9220 1.1739 1.1005 1.7355 1.4949 2.8026 3.8732 3.6489 5.7498 3.4182 1.2991 2.5492 1.4212 4.9886 3.3260 6.9523 2.0100 10.1266 6.0511 5.4488 6.2381 6.2219 6.4411 6.4429 6.5687 7.8527 7.8030 8.8904 22.5702 0.5529 6.6017 5.6183 0.1110 0.0226 1.6269 5.4233 9.3426 6.5260 12.2811 5.8527 5.0677 2.6749 10.4442 5.3717 312.2407 1.6951 14.0332 29.4335 7.1656 64.6694 1.8928 1.7713 23.8189 1.6983 23.6662 6.3608 5.7255 57.1003 3.3699 9.8511 30.9707 22.6274 13.5610 9.0530 29.9330 26.9798 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