Gaussian 09 GINC-KIMIK2078 CBGUSER 000253127 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:6,10,7,8,5,4,9,3,2,1/E:(3,4)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s3;s1s2;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3666.inp" -scrdir="/scratch/" chk=000253127.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 9 5 7 8 5 6 11 12 13 14 15 16 17 18 19 20 21 22 10 23 24 25 1.4827 1.3698 1.2108 1.4983 1.493 1.4932 1.5412 1.5171 1.115 1.1116 1.1104 1.0981 1.0974 1.0974 1.1084 1.0987 1.1012 1.1025 1.0994 1.1015 1.4902 1.1014 1.1014 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 5 5 7 1 1 1 5 5 6 3 3 3 4 4 12 4 4 4 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 9 9 9 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 8 8 5 6 11 6 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 10 10 23 24 25 24 25 25 118.8264 110.9167 110.7744 110.3324 106.2339 103.1521 108.0044 114.2088 112.2555 112.1938 107.7136 113.8833 109.8232 109.5836 110.2236 105.6073 110.5415 111.8639 111.3264 108.2116 107.8923 106.8251 109.7746 115.032 108.5513 107.7067 106.939 108.538 108.7224 115.0399 109.102 108.122 106.9304 108.6249 122.3002 109.2943 128.4055 110.5972 112.3905 110.7728 107.7862 107.0879 107.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 4 4 4 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 6 11 2 10 4 12 13 4 12 13 17 18 19 17 18 19 20 21 22 20 21 22 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 23 24 25 23 24 25 -93.9881 145.5721 26.6362 0.9819 -178.9926 -83.019 38.7329 156.9223 154.1043 -84.1438 34.0457 52.1179 -69.5235 168.6842 175.2498 53.6084 -68.1839 -178.3715 60.2415 -62.0907 58.4137 -62.9732 174.6946 136.9452 12.5601 -103.2496 -110.0538 125.5611 9.7514 19.1061 -105.279 138.9113 175.1075 54.4455 -64.9918 60.2837 -60.3783 -179.8155 -68.9071 170.4309 50.9937 119.3956 -1.1194 -122.031 -60.5769 178.9081 57.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3936 LenP2D= 13632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00073 0.00334 0.00466 0.00476 0.00560 0.00873 0.02008 0.02380 0.04271 0.04434 0.04904 0.05213 0.05489 0.05672 0.05946 0.06854 0.06861 0.07183 0.07285 0.07350 0.07659 0.08136 0.08960 0.12428 0.15172 0.15594 0.15859 0.15994 0.15999 0.16010 0.16024 0.16056 0.16124 0.16354 0.16494 0.16668 0.17384 0.18005 0.19205 0.20123 0.22484 0.24469 0.25195 0.26675 0.29515 0.30879 0.31850 0.32338 0.32372 0.32678 0.32790 0.33125 0.33412 0.33491 0.33525 0.33534 0.33584 0.33622 0.33688 0.33776 0.33836 0.33918 0.34008 0.34572 0.34866 0.37509 0.51340 0.90857 RFO step: Lambda=-1.02182499D-07. 1 2 3 0.00171019 0.00000169 0.00000000 0.00000150 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.84637 2.64102 2.37097 2.79786 2.79592 2.79038 2.92575 2.88363 2.08845 2.10991 2.08988 2.08623 2.08780 2.08524 2.08419 2.11416 2.08786 2.08866 2.11561 2.08692 2.86195 2.08599 2.07737 2.08627 2.03780 1.96898 1.98094 1.95390 1.88527 1.85992 1.87216 1.97933 1.91367 1.94857 1.93226 1.95694 1.90113 1.90340 1.89170 1.87651 1.89152 1.93179 1.94367 1.89895 1.90407 1.89324 1.92737 1.96776 1.91323 1.87661 1.88693 1.88970 1.91014 1.98227 1.91778 1.87960 1.88375 1.88749 2.15485 1.93759 2.19071 1.90771 1.94339 1.90932 1.91610 1.87059 1.91527 -1.50248 2.64824 0.55910 -0.01491 3.13554 -1.42915 0.70085 2.77557 2.60797 -1.54521 0.52951 0.89875 -1.20088 2.97592 -3.12444 1.05912 -1.04727 -3.03794 1.14426 -0.97236 0.99150 -1.10949 3.05707 2.96193 0.80087 -1.23711 -1.26399 2.85813 0.82015 0.92713 -1.23393 3.01128 3.03575 0.95467 -1.15293 0.96383 -1.11726 3.05833 -1.20852 2.99358 0.88598 2.12984 0.00989 -2.11011 -1.00267 -3.12262 1.04057 0.00006 0.00005 -0.00014 -0.00007 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00021 -0.00008 -0.00014 0.00005 0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00011 0.00000 -0.00013 -0.00005 0.00015 0.00013 -0.00018 0.00005 0.00007 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00008 0.00008 0.00001 0.00002 -0.00019 -0.00010 -0.00007 0.00015 0.00011 -0.00010 0.00001 -0.00009 0.00003 0.00008 -0.00012 0.00011 -0.00001 0.00002 0.00002 -0.00012 0.00003 0.00005 0.00001 -0.00006 0.00004 0.00002 -0.00017 0.00002 0.00010 -0.00054 0.00002 0.00057 -0.00051 -0.00051 -0.00050 0.00065 0.00135 -0.00060 -0.00054 -0.00067 -0.00060 -0.00054 -0.00067 -0.00076 -0.00056 -0.00063 -0.00060 -0.00040 -0.00047 0.00029 0.00023 0.00029 0.00012 0.00006 0.00012 -0.00038 -0.00048 -0.00028 -0.00030 -0.00040 -0.00019 -0.00038 -0.00048 -0.00028 -0.00164 -0.00168 -0.00174 -0.00172 -0.00175 -0.00181 -0.00164 -0.00168 -0.00174 -0.01114 -0.01036 -0.01116 -0.01042 -0.00965 -0.01045 0.00011 0.00012 0.00000 0.00014 0.00004 0.00015 -0.00003 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00008 -0.00001 0.00010 0.00007 -0.00004 -0.00019 0.00017 -0.00026 -0.00011 -0.00001 0.00006 0.00014 0.00015 0.00025 0.00000 -0.00020 -0.00009 -0.00013 0.00014 0.00006 -0.00003 -0.00006 -0.00006 0.00010 -0.00002 0.00017 -0.00002 -0.00013 0.00013 -0.00014 -0.00002 0.00000 -0.00003 0.00015 -0.00003 -0.00005 -0.00003 0.00006 -0.00008 0.00003 0.00011 -0.00006 -0.00007 0.00046 -0.00003 -0.00041 -0.00060 -0.00046 -0.00057 -0.00041 -0.00090 0.00096 0.00103 0.00108 0.00092 0.00099 0.00104 0.00124 0.00096 0.00109 0.00110 0.00082 0.00095 -0.00002 0.00005 0.00000 0.00005 0.00011 0.00007 0.00182 0.00171 0.00165 0.00155 0.00143 0.00138 0.00190 0.00179 0.00174 0.00011 0.00016 0.00024 0.00047 0.00052 0.00060 0.00011 0.00016 0.00024 0.00863 0.00802 0.00862 0.00813 0.00752 0.00812 0.00007 0.00008 -0.00004 -0.00008 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00011 -0.00006 -0.00001 -0.00021 -0.00004 -0.00003 0.00000 0.00014 0.00012 0.00024 0.00008 -0.00012 -0.00008 -0.00011 -0.00004 -0.00004 -0.00010 0.00009 0.00005 0.00000 -0.00001 0.00008 0.00002 -0.00005 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00004 -0.00006 -0.00004 0.00003 -0.00008 -0.00002 0.00017 -0.00111 -0.00097 -0.00108 0.00024 0.00046 0.00035 0.00049 0.00041 0.00031 0.00045 0.00037 0.00048 0.00040 0.00046 0.00050 0.00041 0.00048 0.00027 0.00027 0.00029 0.00017 0.00017 0.00019 0.00144 0.00122 0.00137 0.00125 0.00104 0.00119 0.00152 0.00131 0.00146 -0.00153 -0.00152 -0.00150 -0.00125 -0.00123 -0.00122 -0.00153 -0.00152 -0.00150 -0.00251 -0.00234 -0.00255 -0.00229 -0.00213 -0.00233 2.84643 2.64111 2.37093 2.79778 2.79589 2.79039 2.92576 2.88364 2.08844 2.10995 2.08988 2.08624 2.08779 2.08523 2.08418 2.11418 2.08785 2.08865 2.11561 2.08692 2.86196 2.08602 2.07736 2.08624 2.03783 1.96910 1.98088 1.95389 1.88506 1.85988 1.87212 1.97934 1.91381 1.94869 1.93250 1.95702 1.90102 1.90332 1.89159 1.87647 1.89148 1.93168 1.94376 1.89901 1.90407 1.89324 1.92746 1.96778 1.91318 1.87662 1.88690 1.88967 1.91015 1.98225 1.91781 1.87960 1.88375 1.88747 2.15486 1.93754 2.19075 1.90765 1.94335 1.90935 1.91602 1.87057 1.91544 -1.50359 2.64727 0.55803 -0.01467 3.13600 -1.42880 0.70133 2.77598 2.60828 -1.54477 0.52988 0.89923 -1.20048 2.97638 -3.12394 1.05953 -1.04680 -3.03767 1.14454 -0.97207 0.99166 -1.10932 3.05726 2.96337 0.80209 -1.23574 -1.26274 2.85917 0.82134 0.92866 -1.23262 3.01274 3.03422 0.95315 -1.15443 0.96258 -1.11849 3.05711 -1.21005 2.99206 0.88448 2.12733 0.00755 -2.11265 -1.00496 -3.12475 1.03824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000021 0.006224 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.517774e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 9 5 7 8 5 6 11 12 13 14 15 16 17 18 19 20 21 22 10 23 24 25 1.5062 1.3976 1.2547 1.4806 1.4795 1.4766 1.5482 1.5259 1.1052 1.1165 1.1059 1.104 1.1048 1.1035 1.1029 1.1188 1.1048 1.1053 1.1195 1.1043 1.5145 1.1039 1.0993 1.104 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A40 A41 A42 A43 4 5 5 7 1 1 1 5 5 6 3 3 3 4 4 12 4 4 4 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 9 9 9 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 4 4 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 4 4 4 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 5 6 11 2 10 4 12 13 4 12 13 17 18 19 17 18 19 20 21 22 20 21 22 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 23 24 25 23 24 -86.0857 151.7332 32.0342 -0.8544 179.6534 -81.8845 40.1555 159.0285 149.4258 -88.5342 30.3388 51.4946 -68.8051 170.5074 -179.0172 60.6831 -60.0043 -174.0609 65.5615 -55.7124 56.8086 -63.5689 175.1571 169.7061 45.8866 -70.8812 -72.4215 163.7589 46.9912 53.1208 -70.6987 172.5335 173.9358 54.6985 -66.058 55.2232 -64.0141 175.2294 -69.2432 171.5195 50.763 122.0309 0.5666 -120.9002 -57.4486 -178.913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,10,7,8,5,4,9,3,2,1/E:(3,4)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s3;s1s2;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261571 0.000000 3.584465 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1.792462 0.000000 3.390567 4.836502 2.779011 2.146969 2.759283 1.103988 3.784109 3.684372 4.549718 5.767595 2.568237 3.821783 2.927867 0.000000 2.632466 4.746714 3.635164 2.177167 2.864843 1.104816 4.826924 4.382757 4.019243 4.875789 3.102248 3.770181 2.559389 1.796004 0.000000 2.737408 4.351721 4.084834 2.184709 3.528692 1.103462 4.854203 5.212648 3.839805 4.815293 2.496139 4.345344 3.758391 1.798183 1.791899 0.000000 3.980171 3.344211 2.131818 2.856199 2.668555 3.889926 1.102905 3.407908 4.064440 5.562405 2.188760 2.772959 3.735015 3.710046 4.754652 4.418452 0.000000 4.762610 4.117552 2.172691 3.810789 2.844269 4.942636 1.118767 2.761869 4.791384 6.156097 3.549587 2.572443 3.696736 4.740522 5.546044 5.716750 1.791927 0.000000 5.373128 5.061200 2.123088 4.054533 3.409682 4.731721 1.104847 2.702882 5.679553 7.164195 3.666708 3.698401 4.217604 4.169632 5.480770 5.419153 1.787392 1.802052 0.000000 5.824094 6.319450 2.118606 4.535058 3.416643 4.810354 2.674287 1.105270 6.528147 7.873070 4.743029 3.967191 3.570208 4.111190 5.120676 5.773296 3.684631 3.073637 2.452517 0.000000 5.267523 5.674233 2.180840 4.324227 2.840331 4.981897 2.796450 1.119530 5.813880 6.996230 4.703140 2.973722 2.849357 4.648768 5.115955 6.033308 3.804965 2.641660 3.159017 1.796415 0.000000 4.951915 6.017282 2.123446 3.884842 2.701704 3.981212 3.403952 1.104349 5.883337 7.048829 4.494546 3.410717 2.309593 3.499314 3.932383 5.058123 4.238219 3.789528 3.686205 1.786839 1.800836 0.000000 3.145830 2.790443 6.585471 4.458078 5.330025 5.354521 6.723629 7.779266 2.148823 1.103860 4.461937 4.937185 5.735666 6.347450 5.568227 5.189600 6.033988 6.809880 7.734473 8.675802 7.905833 7.958986 0.000000 2.432140 3.342223 6.077665 3.938260 4.654317 4.622345 6.595052 7.072876 2.171228 1.099299 4.387571 4.400144 4.723407 5.683266 4.495338 4.644467 6.136720 6.726129 7.640035 8.065278 7.203657 7.028922 1.802343 0.000000 3.139612 2.804262 6.151534 4.450425 4.807772 5.569756 6.353745 7.121084 2.150114 1.104005 4.674062 4.154821 5.078299 6.506390 5.623022 5.751241 5.900946 6.205258 7.441979 8.106352 7.021817 7.301293 1.776830 1.801937 0.000000 2.1766057 0.6784623 0.5963430 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4095 NPrTT= 20355 LenC2= 3916 LenP2D= 13477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.63D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.035153141408 -480.127440345952 -0.092287204544 -480.196846413991 -0.069406068039 -479.735063939880 0.461782474111 -480.255809891643 -0.520745951764 -480.294377049524 -0.038567157881 -480.301374130116 -0.006997080592 -480.301550735394 -0.000176605279 -480.301561155759 -0.000010420365 -480.301562423291 -0.000001267532 -480.301572398875 -0.000009975584 -480.301572508345 -0.000000109470 -480.301572475716 0.000000032629 -480.301572524606 -0.000000048890 -480.301572528582 -0.000000003975 -480.301572528605 -0.000000000023 -480.301572528629 -0.000000000025 -480.301572529 17 4.783746979553e+02 -2.275144303773e+03 7.396188898193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19085353e-01 8.29790316e-02 -8.02950411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008182573 -0.010981524 -0.017069117 0.019687698 0.018569230 0.063071463 0.002423532 0.016286376 -0.014007789 -0.006003599 0.000033822 -0.002671603 0.011978723 -0.005887373 0.009284704 0.004696582 -0.008737214 0.000964639 -0.001899083 -0.017875706 0.010217462 0.001458868 -0.013749666 0.009402678 -0.019174704 -0.011562012 -0.045050348 -0.018504422 0.005335708 -0.005633570 0.003610880 0.002627820 -0.007929886 -0.000224487 0.003431981 0.002340472 0.001113893 -0.001027711 0.004302130 0.004619036 -0.001036177 0.000767544 -0.000221060 0.003650176 -0.004286989 -0.002532045 -0.002584025 0.003390712 0.003239723 0.001547749 -0.002293713 -0.000291854 0.009349623 -0.007158489 0.003008004 0.001368973 0.001359426 0.001120031 0.001176851 0.001476410 -0.003210682 0.009467898 -0.004354310 0.000225357 -0.001158408 -0.002558181 -0.000421533 0.000020737 0.003123532 0.003115175 -0.000777656 0.001128090 0.000368537 0.002510528 0.002184734 0.063071463 0.011683899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.313144541127 -480.313163006645 -0.000018465518 -480.313162953842 0.000000052802 -480.313163079542 -0.000000125699 -480.313163102435 -0.000000022893 -480.313163107720 -0.000000005284 -480.313163108159 -0.000000000440 -480.313163108165 -0.000000000005 -480.313163108 8 4.779675649662e+02 -2.253100830244e+03 7.288178717949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 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 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 -18.799091 -18.754213 -13.991606 -10.026026 -9.953959 -9.920316 -9.911576 -9.906775 -9.905227 -9.882785 -0.999494 -0.922929 -0.836048 -0.717835 -0.672591 -0.635214 -0.629026 -0.566680 -0.525163 -0.494627 -0.439967 -0.426474 -0.420556 -0.410750 -0.402947 -0.393443 -0.376110 -0.361539 -0.355464 -0.341720 -0.340028 -0.329160 -0.328611 -0.321871 -0.311542 -0.301518 -0.285388 -0.251032 -0.222461 -0.161873 -0.041051 0.052031 0.083227 0.095771 0.105760 0.108552 0.114666 0.119184 0.123679 0.134585 0.140586 0.148372 0.153182 0.169660 0.173084 0.176099 0.185597 0.188055 0.192709 0.200878 0.205581 0.222345 0.227574 0.237229 0.246857 0.257182 0.261843 0.276447 0.283066 0.291124 0.303233 0.320444 0.331324 0.343380 0.354753 0.370470 0.379650 0.384088 0.395301 0.417976 0.437263 0.476969 0.483808 0.497440 0.524839 0.559674 0.604733 0.652292 0.660045 0.723505 0.743244 0.775225 0.818857 0.828552 0.856189 0.878086 0.893363 0.907182 0.922125 0.957884 0.967322 0.999647 1.021239 1.051644 1.058887 1.093886 1.103148 1.108443 1.125544 1.133833 1.138160 1.163346 1.192227 1.229174 1.285161 1.311567 1.348831 1.473780 1.654281 1.726174 22.367776 22.483479 22.538376 22.595429 22.607109 22.640277 22.648495 31.519701 41.519543 41.527340 29.115828 29.117328 22.050361 15.958412 15.959547 15.957671 15.957975 15.957688 15.955056 15.955946 2.479939 2.804041 1.757606 1.557250 1.502692 1.418871 1.437909 1.608007 1.626789 1.455860 1.452473 1.260798 1.252527 1.354276 1.365062 1.424843 1.128013 1.332124 1.266111 1.106894 1.340871 1.407233 1.247549 1.172967 1.392873 1.677079 1.781468 2.289834 2.418754 1.677259 2.265212 2.020356 1.348474 1.255719 1.338368 1.137971 1.345787 1.236139 1.209727 1.240096 1.188320 1.081935 1.243845 1.113450 1.032491 1.192854 1.319709 1.216543 1.312537 1.525242 1.370192 1.319254 1.476053 1.486071 1.464009 1.290952 1.264165 1.446908 1.607281 1.479964 1.481110 1.212268 1.667895 1.443938 1.789147 2.334894 2.136057 2.568112 2.231743 1.820034 2.793302 2.030625 2.318058 2.564084 2.308423 1.844152 2.598412 2.231199 2.275060 2.711096 2.432504 2.515206 2.707741 2.741115 2.740489 2.880475 2.842596 2.958401 2.890255 2.854318 2.950043 2.781297 2.739363 2.584069 2.628269 2.579166 2.620574 2.651971 2.533609 2.593907 2.719269 2.693834 2.743249 2.722260 2.676566 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-0.06503 -0.03393 0.04407 0.01243 0.19724 0.21655 0.05956 -0.11866 -0.22804 -0.05581 0.08771 0.13119 0.11043 0.16242 0.01589 0.09457 0.68435 -0.40339 -0.00681 0.30406 0.11536 -0.04030 -0.10391 0.23470 -0.36409 -0.66280 -1.07631 0.68706 -0.36960 0.07125 -0.23399 0.14441 0.12614 0.30534 -1.01770 1.46682 -0.65982 0.14235 -0.35124 0.04528 -0.37281 0.58267 -0.86380 -0.48348 0.04110 0.14544 -0.25237 0.13277 0.03725 -0.12109 0.04949 -0.10666 0.00037 0.00391 0.02391 -0.12419 -0.00156 0.01211 -0.00682 0.00439 -0.01375 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13245 0.85924 0.95423 0.90031 1.02883 1.17995 1.19629 0.23735 0.38651 0.40017 1.13253 0.85918 0.97486 0.85797 1.25817 1.07561 1.04333 0.41596 0.37579 0.26292 1.15937 0.83099 0.82991 0.72514 0.90152 1.21213 0.90066 0.07756 0.41935 0.04456 1.17452 0.81397 0.75202 0.54289 0.67915 0.89937 0.94359 -0.00233 0.02136 0.14476 1.17435 0.81417 0.73460 0.62697 0.81548 0.90657 0.90748 0.05106 0.18112 0.15603 1.17422 0.81431 0.72601 0.69307 0.93416 0.87092 0.91718 0.21642 0.14931 0.21216 1.17430 0.81434 0.73444 0.69131 0.95159 0.90870 0.81469 0.22426 0.19855 0.10483 1.17431 0.81435 0.73520 0.68265 0.85780 0.91740 0.89568 0.14752 0.20580 0.18484 1.17470 0.81405 0.81427 0.22074 0.86994 0.73932 0.81232 0.05695 0.12976 0.08138 1.17417 0.81435 0.72793 0.71202 0.86969 0.94123 0.93408 0.15730 0.21902 0.21012 0.51356 0.25029 0.51166 0.26529 0.51473 0.27743 0.50410 0.25567 0.50899 0.27551 0.51021 0.26640 0.51421 0.24868 0.50858 0.29651 0.51339 0.26466 0.51306 0.26392 0.50924 0.29926 0.51407 0.25942 0.50311 0.25038 0.50669 0.24201 0.50321 0.25213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.275314 -0.256311 -0.101184 0.030683 -0.367836 -0.707759 -0.617009 -0.615543 0.286580 -0.759908 0.236145 0.223057 0.207837 0.240227 0.215498 0.223386 0.237117 0.194914 0.221946 0.223022 0.191497 0.226506 0.246504 0.251295 0.244651 0.00000 1.83636615e-01 9.69113625e-03 -6.25598136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4668 0.0246 -1.5901 1.6574 -54.5169 -62.5585 -64.5201 2.1093 2.7706 -2.8537 6.0149 -2.0267 -3.9882 2.1093 2.7706 -2.8537 -38.6210 -0.9904 1.8073 -6.9768 8.1513 -3.5700 5.3367 -4.5335 0.7167 7.7834 -1724.4594 -449.4782 -337.2485 -37.9784 16.0131 -44.8884 -67.2979 10.2882 -62.6949 -399.4423 -375.1929 -138.2364 -31.3832 4.2277 -7.3925 0 -480.3131631 8.835E-9 4.175E-5 4.4719562,-1.5068013,-2.9651548,1.5681819,2.0598488,-2.1216594 C01 [X(C7H15N1O2)] 0.1836366 0.0096911 -0.6255981 @ -0.000021478 -0.000010280 -0.000073601 -0.000040646 -0.000087880 -0.000108752 -0.000090510 0.000020663 -0.000008540 0.000113314 0.000017674 0.000044616 0.000095800 -0.000067113 0.000051800 -0.000035942 -0.000000509 -0.000040689 0.000049418 -0.000064997 -0.000014526 -0.000014788 -0.000029232 0.000043016 -0.000000020 0.000131329 0.000148891 -0.000019705 -0.000032750 -0.000008027 -0.000040035 -0.000004505 -0.000008961 -0.000021298 0.000022255 -0.000021139 -0.000006145 0.000014192 -0.000015125 0.000002094 -0.000003150 0.000001098 -0.000025502 0.000003410 0.000019909 0.000033757 -0.000004852 0.000009451 -0.000012318 0.000034849 -0.000006901 -0.000008073 0.000007627 0.000018197 -0.000004184 0.000010759 -0.000017873 0.000004244 0.000005181 -0.000007786 0.000007735 0.000000397 -0.000002452 0.000003541 0.000010172 -0.000001696 0.000011719 0.000024142 0.000003598 0.000008587 0.000002833 0.000008420 0.000010433 -0.000000216 -0.000012929 130.0804 AuxInfo=1/0/N:6,10,7,8,5,4,9,3,2,1/E:(3,4)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s3;s1s2;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000253127 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:6,10,7,8,5,4,9,3,2,1/E:(3,4)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s3;s1s2;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4516.inp" -scrdir="/scratch/" chk=000253127-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000047 0.141986 0.034528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.0022350702 130 300 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,10,7,8,5,4,9,3,2,1/E:(3,4)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s3;s1s2;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336915 0.000000 3.783272 4.268090 0.000000 1.506232 2.783622 2.492067 0.000000 2.471523 3.342199 1.480563 1.548238 0.000000 2.430609 4.170386 3.143159 1.525950 2.569569 0.000000 4.393863 4.066694 1.479538 3.188852 2.465736 4.118102 0.000000 4.920515 5.553062 1.476604 3.762415 2.473028 4.176522 2.450037 0.000000 1.397571 1.254664 4.440589 2.473340 3.210749 3.676842 4.645644 5.644653 0.000000 2.401031 2.464888 5.829842 3.803748 4.484259 4.775237 6.109075 6.920268 1.514477 0.000000 2.116199 2.400696 2.690957 1.105159 2.183783 2.189516 2.865834 4.138323 2.550856 4.015873 0.000000 2.592127 2.841472 2.164210 2.184594 1.116514 3.501116 2.626379 3.005180 2.863214 4.057615 2.586326 0.000000 2.784244 4.160610 2.115968 2.168008 1.105917 2.706279 3.382464 2.525535 3.751178 4.786622 3.081792 1.792462 0.000000 3.390567 4.836502 2.779012 2.146969 2.759283 1.103988 3.784109 3.684373 4.549719 5.767595 2.568237 3.821783 2.927867 0.000000 2.632466 4.746714 3.635164 2.177167 2.864844 1.104816 4.826924 4.382758 4.019243 4.875789 3.102248 3.770181 2.559390 1.796004 0.000000 2.737407 4.351720 4.084834 2.184709 3.528692 1.103462 4.854203 5.212648 3.839805 4.815292 2.496139 4.345343 3.758391 1.798183 1.791898 0.000000 3.980171 3.344210 2.131818 2.856198 2.668555 3.889926 1.102905 3.407908 4.064440 5.562405 2.188760 2.772958 3.735015 3.710046 4.754652 4.418452 0.000000 4.762609 4.117551 2.172690 3.810788 2.844268 4.942636 1.118767 2.761869 4.791384 6.156097 3.549587 2.572443 3.696735 4.740522 5.546044 5.716749 1.791928 0.000000 5.373128 5.061200 2.123088 4.054533 3.409683 4.731721 1.104847 2.702883 5.679554 7.164196 3.666708 3.698401 4.217604 4.169632 5.480771 5.419153 1.787392 1.802053 0.000000 5.824094 6.319450 2.118606 4.535057 3.416643 4.810354 2.674287 1.105270 6.528147 7.873070 4.743029 3.967190 3.570208 4.111190 5.120676 5.773296 3.684631 3.073637 2.452518 0.000000 5.267523 5.674233 2.180839 4.324226 2.840332 4.981897 2.796450 1.119530 5.813881 6.996230 4.703140 2.973722 2.849356 4.648768 5.115956 6.033308 3.804965 2.641660 3.159018 1.796414 0.000000 4.951915 6.017281 2.123446 3.884841 2.701704 3.981212 3.403952 1.104349 5.883337 7.048828 4.494546 3.410717 2.309592 3.499315 3.932384 5.058123 4.238219 3.789528 3.686205 1.786839 1.800835 0.000000 3.145830 2.790443 6.585471 4.458078 5.330024 5.354521 6.723629 7.779265 2.148822 1.103859 4.461937 4.937184 5.735666 6.347450 5.568227 5.189600 6.033988 6.809879 7.734473 8.675801 7.905832 7.958985 0.000000 2.432140 3.342223 6.077664 3.938260 4.654316 4.622345 6.595051 7.072876 2.171228 1.099299 4.387571 4.400143 4.723407 5.683265 4.495338 4.644466 6.136719 6.726128 7.640035 8.065277 7.203657 7.028922 1.802342 0.000000 3.139612 2.804262 6.151533 4.450425 4.807772 5.569756 6.353746 7.121084 2.150113 1.104006 4.674062 4.154821 5.078299 6.506390 5.623022 5.751241 5.900946 6.205257 7.441980 8.106352 7.021817 7.301293 1.776830 1.801937 0.000000 C7H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,10,7,8,5,4,9,3,2,1/E:(3,4)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s3;s1s2;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1766056 0.6784623 0.5963430 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= 4095 NPrTT= 20355 LenC2= 3916 LenP2D= 13477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.63D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.044720842059 -480.130749967740 -0.086029125680 -480.160130598450 -0.029380630711 -479.861199137660 0.298931460791 -480.290841906046 -0.429642768386 -480.312085442833 -0.021243536787 -480.313143861446 -0.001058418613 -480.313178507257 -0.000034645811 -480.313185859371 -0.000007352113 -480.313166567619 0.000019291752 -480.313166657722 -0.000000090103 -480.313166688481 -0.000000030760 -480.313166704112 -0.000000015630 -480.313166705361 -0.000000001249 -480.313166705461 -0.000000000100 -480.313166705489 -0.000000000029 -480.313166705492 -0.000000000003 -480.313166705 17 4.779674835721e+02 -2.253100657255e+03 7.288177719068e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 402653184 MDV= 366325235 LenX= 366325235 LenY= 366307894 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388170. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 9.73D+01 5.13D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 5.14D+01 2.16D+00. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.10D-01 5.42D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 1.85D-05 4.23D-04. 31 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 1.25D-09 4.10D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 3.75D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.050 2.812 87.774 -2.726 2.429 75.501 146.847 4.835 153.045 -6.562 15.716 124.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699.100S 2018-02-15T09:44:40.000+01:00 -18.79909 -18.75422 -13.99162 -10.02603 -9.95396 -9.92032 -9.91158 -9.90677 -9.90523 -9.88278 -0.99950 -0.92293 -0.83605 -0.71783 -0.67259 -0.63521 -0.62903 -0.56668 -0.52516 -0.49463 -0.43997 -0.42648 -0.42055 -0.41075 -0.40295 -0.39344 -0.37611 -0.36154 -0.35546 -0.34172 -0.34003 -0.32916 -0.32861 -0.32187 -0.31154 -0.30152 -0.28539 -0.25103 -0.22247 -0.16188 -0.04106 0.05203 0.08323 0.09577 0.10576 0.10855 0.11466 0.11918 0.12368 0.13459 0.14059 0.14837 0.15318 0.16965 0.17308 0.17610 0.18560 0.18805 0.19271 0.20089 0.20558 0.22235 0.22757 0.23723 0.24685 0.25717 0.26184 0.27644 0.28307 0.29112 0.30324 0.32045 0.33133 0.34338 0.35476 0.37047 0.37965 0.38409 0.39530 0.41794 0.43727 0.47696 0.48380 0.49743 0.52483 0.55967 0.60471 0.65227 0.66004 0.72351 0.74324 0.77521 0.81886 0.82854 0.85619 0.87808 0.89336 0.90717 0.92213 0.95789 0.96732 0.99966 1.02124 1.05164 1.05888 1.09389 1.10315 1.10844 1.12554 1.13383 1.13816 1.16335 1.19221 1.22917 1.28517 1.31157 1.34883 1.47377 1.65428 1.72617 22.36777 22.48348 22.53838 22.59543 22.60710 22.64027 22.64850 31.51969 41.51955 41.52733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.275325 -0.256329 -0.101243 0.030631 -0.367804 -0.707730 -0.616905 -0.615636 0.286632 -0.759891 0.236162 0.223050 0.207854 0.240231 0.215484 0.223382 0.237098 0.194883 0.221935 0.223054 0.191515 0.226517 0.246498 0.251291 0.244645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.275325 -0.256329 -0.101243 0.266793 0.063099 -0.028634 0.037012 0.025451 0.286632 -0.017456 0.00000 1.83016325e-01 3.49634910e-01 5.19128876e-01 1.09049956e+02 2.81190418e+00 8.77737653e+01 -2.72612255e+00 2.42887902e+00 7.55011881e+01 -47.1991 -18.0878 -10.1652 -0.0006 0.0005 0.0007 6.9116 22.9731 47.1736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.1781 22.1251 47.1294 68.5381 99.8264 172.8765 192.9333 207.7680 229.7847 238.6954 289.2176 300.1714 368.4284 397.7282 415.2795 447.2143 484.2171 579.0769 613.2148 783.7046 820.8164 871.0902 909.6760 932.6448 998.9430 1036.0350 1038.7248 1043.0400 1045.8407 1083.2328 1093.6818 1136.8634 1156.5051 1200.2773 1206.6660 1264.9319 1283.3564 1311.9437 1337.1441 1364.9478 1380.5940 1383.8876 1421.8090 1442.2750 1455.9097 1458.3253 1460.0467 1464.5347 1468.2237 1473.4268 1475.1704 1477.6050 1487.0882 1633.8272 2858.3711 2871.9551 2896.4887 2990.7423 3008.0068 3018.4878 3027.1953 3030.8976 3045.6282 3077.1662 3091.0838 3093.3798 3095.8699 3100.4310 3139.1215 1.0721 2.9534 4.8361 2.8152 2.8896 2.3109 2.0073 1.1485 1.2085 1.3746 2.9526 2.7131 3.4771 2.0228 2.3767 2.6254 3.0821 3.3446 4.7948 3.4410 3.8145 3.1035 1.9418 2.1523 1.7694 1.6481 1.8937 2.0299 1.6582 1.3355 1.5250 1.5501 2.0576 3.3980 2.1813 2.2156 1.6060 1.3958 1.3895 1.3706 1.2444 1.2505 1.1406 1.1437 1.0699 1.0466 1.0468 1.0854 1.0456 1.0572 1.0557 1.0674 1.0546 10.3138 1.0563 1.0570 1.0680 1.0354 1.0364 1.0733 1.0828 1.0787 1.0900 1.1008 1.1001 1.0994 1.0972 1.0999 1.1012 0.0014 0.0009 0.0063 0.0078 0.0170 0.0407 0.0440 0.0292 0.0376 0.0461 0.1455 0.1440 0.2781 0.1885 0.2415 0.3094 0.4258 0.6608 1.0623 1.2452 1.5142 1.3875 0.9467 1.1030 1.0403 1.0423 1.2038 1.3012 1.0686 0.9233 1.0747 1.1804 1.6215 2.8843 1.8713 2.0887 1.5584 1.4155 1.4638 1.5045 1.3975 1.4111 1.3585 1.4017 1.3361 1.3114 1.3147 1.3716 1.3280 1.3523 1.3535 1.3731 1.3741 16.2212 5.0848 5.1366 5.2790 5.4567 5.5249 5.7616 5.8461 5.8386 5.9569 6.1414 6.1929 6.1984 6.1959 6.2292 6.3931 1.5931 0.3450 2.8620 1.7938 1.0741 1.1219 5.4762 1.0091 1.7011 1.3401 4.8568 1.7530 17.8909 0.1894 0.7528 6.9056 4.6459 6.0904 3.9025 3.6104 10.6189 15.3619 19.3030 23.4099 39.8810 12.6768 36.7736 106.9250 6.5886 6.6004 33.5352 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