Gaussian 09 GINC-KIMIK2080 CBGUSER 000264684 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19010.inp" -scrdir="/scratch/" chk=000264684.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 000264684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 5 6 8 22 4 5 7 6 9 8 10 11 13 12 14 15 16 17 18 19 12 20 21 1.399 1.417 1.3713 0.9911 1.4526 1.4205 1.4047 1.374 1.4767 1.4069 1.4682 1.389 1.0858 1.3954 1.098 1.1008 1.1008 1.104 1.1017 1.1017 1.4125 1.0903 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 4 5 3 3 6 1 1 3 1 1 4 3 3 11 2 2 5 4 4 4 14 14 15 6 6 6 17 17 18 7 7 12 8 8 11 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 22 5 7 7 6 9 9 3 8 8 4 10 10 11 13 13 5 12 12 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 11 21 21 104.8356 111.2989 105.7571 134.6766 119.5664 106.6068 125.3727 128.0205 110.8129 127.5228 121.6643 111.9877 112.7996 135.2127 118.4287 120.032 121.5392 117.8529 124.0872 118.0599 112.3609 111.0381 111.0392 107.4553 107.4531 107.2563 111.4715 111.4842 111.4829 107.226 107.2318 107.7128 122.1194 119.708 118.1727 120.1614 120.4532 119.3854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 22 22 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 3 6 6 6 1 1 3 3 1 1 1 4 4 4 3 3 13 13 2 2 5 5 7 7 20 20 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 5 5 6 6 8 8 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 8 4 10 5 12 6 9 6 9 1 8 1 8 11 13 11 13 1 10 1 10 14 15 16 14 15 16 2 12 2 12 17 18 19 17 18 19 12 20 12 20 11 21 11 21 8 21 8 21 -0.0004 -179.9933 -0.0005 179.9955 -179.8915 0.1215 -0.0012 179.9924 179.9953 -0.0111 0.001 179.9944 -179.9962 -0.0028 -179.9938 0.0076 0.0024 -179.9962 0.0011 -179.9936 -179.9923 0.013 179.9794 -59.64 59.6008 -0.0284 120.3522 -120.4069 0.006 179.9938 -179.9862 0.0016 -0.0124 119.7763 -119.8075 179.9823 -60.2291 60.1872 -0.001 179.9973 179.9976 -0.0041 179.9869 -0.0101 -0.0001 -179.997 -0.0002 179.9968 -179.9985 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4062 LenP2D= 14437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.97D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01074 0.01186 0.01484 0.01606 0.01743 0.01755 0.01887 0.02008 0.02033 0.02050 0.02070 0.02071 0.02090 0.02114 0.02150 0.07307 0.07369 0.07385 0.07590 0.13220 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16070 0.16418 0.21805 0.22361 0.23685 0.24937 0.25000 0.25015 0.25103 0.29346 0.33243 0.33333 0.33495 0.33578 0.33592 0.33877 0.34699 0.34906 0.35366 0.35442 0.35691 0.37207 0.38848 0.40844 0.41947 0.43086 0.43481 0.45046 0.46657 0.47080 0.48466 0.49426 0.50249 RFO step: Lambda=-7.45705513D-07. 1 2 0.00068014 0.00000032 0.00000022 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.65559 2.70214 2.64916 1.86976 2.75951 2.68740 2.68293 2.61684 2.84426 2.65910 2.82892 2.66318 2.06818 2.67448 2.08541 2.09159 2.09157 2.08273 2.08925 2.08927 2.68932 2.07012 2.07487 1.84351 1.92482 1.85451 2.34031 2.08836 1.86386 2.20111 2.21821 1.92521 2.21093 2.14705 1.93768 2.01025 2.33525 2.05726 2.11571 2.11022 2.07517 2.16953 2.03849 1.94764 1.94183 1.94172 1.87967 1.87974 1.86976 1.91319 1.94855 1.94869 1.88646 1.88642 1.87832 2.12388 2.09134 2.06796 2.11133 2.08449 2.08736 0.00000 -3.14157 0.00002 -3.14134 -3.14074 0.00094 0.00003 -3.14153 -3.14153 0.00009 -0.00002 3.14155 3.14155 -0.00007 -3.14156 0.00010 0.00006 -3.14146 -0.00003 3.14126 3.14153 -0.00036 3.14091 -1.04236 1.04099 -0.00065 2.09927 -2.10056 0.00007 3.14158 -3.14150 0.00002 -0.00042 2.08938 -2.09026 3.14148 -1.05191 1.05163 -0.00001 3.14157 3.14152 -0.00009 3.14155 -0.00004 0.00004 -3.14154 -0.00005 3.14154 3.14156 -0.00004 0.00018 -0.00015 0.00021 0.00010 -0.00001 0.00023 -0.00002 0.00005 0.00012 -0.00011 0.00009 -0.00005 -0.00001 0.00008 -0.00008 -0.00005 -0.00005 -0.00008 -0.00002 -0.00001 0.00001 0.00002 -0.00010 -0.00003 0.00006 -0.00001 0.00007 -0.00007 -0.00004 0.00018 -0.00014 -0.00006 0.00009 -0.00003 0.00013 -0.00006 -0.00007 0.00007 0.00001 -0.00007 0.00002 -0.00009 0.00007 0.00000 0.00005 0.00005 -0.00003 -0.00003 -0.00004 0.00005 0.00003 0.00003 -0.00005 -0.00005 -0.00001 0.00002 -0.00008 0.00006 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 0.00021 0.00009 -0.00002 -0.00009 -0.00010 -0.00003 0.00000 -0.00011 0.00007 0.00005 -0.00006 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 -0.00005 -0.00005 -0.00015 -0.00003 0.00000 0.00005 -0.00027 0.00004 0.00004 -0.00009 0.00004 0.00018 -0.00022 -0.00007 -0.00001 0.00008 -0.00006 0.00011 -0.00005 0.00002 0.00007 -0.00009 0.00013 -0.00015 0.00002 -0.00015 -0.00010 -0.00010 0.00012 0.00012 0.00012 -0.00003 -0.00016 -0.00016 0.00011 0.00011 0.00013 0.00004 -0.00002 -0.00002 -0.00007 -0.00001 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00041 0.00046 0.00019 -0.00009 0.00064 -0.00002 0.00011 0.00038 -0.00026 0.00026 -0.00011 -0.00001 0.00020 -0.00023 -0.00014 -0.00014 -0.00023 -0.00004 -0.00004 0.00004 0.00005 -0.00027 -0.00026 0.00030 0.00001 0.00023 -0.00024 -0.00022 0.00078 -0.00055 -0.00007 0.00021 -0.00014 0.00055 -0.00026 -0.00029 0.00027 0.00016 -0.00043 0.00007 -0.00038 0.00030 -0.00009 0.00035 0.00034 -0.00020 -0.00020 -0.00024 0.00022 0.00017 0.00017 -0.00032 -0.00032 0.00004 0.00003 -0.00048 0.00045 -0.00022 0.00013 0.00009 0.00003 0.00003 -0.00005 -0.00002 -0.00018 -0.00021 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00008 -0.00016 0.00000 -0.00004 -0.00011 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00017 0.00013 0.00002 -0.00013 0.00017 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00053 -0.00043 0.00067 0.00028 -0.00011 0.00055 -0.00012 0.00008 0.00038 -0.00036 0.00033 -0.00006 -0.00007 0.00017 -0.00026 -0.00019 -0.00019 -0.00025 -0.00009 -0.00009 -0.00011 0.00002 -0.00027 -0.00021 0.00004 0.00005 0.00028 -0.00033 -0.00018 0.00096 -0.00078 -0.00015 0.00020 -0.00005 0.00049 -0.00015 -0.00034 0.00028 0.00023 -0.00052 0.00020 -0.00053 0.00032 -0.00024 0.00025 0.00024 -0.00007 -0.00007 -0.00013 0.00019 0.00001 0.00002 -0.00020 -0.00020 0.00018 0.00006 -0.00050 0.00044 -0.00029 0.00012 0.00017 0.00003 0.00003 -0.00005 -0.00001 -0.00020 -0.00024 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00004 -0.00009 -0.00017 0.00000 -0.00005 -0.00013 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00014 0.00010 0.00003 -0.00010 0.00014 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 2.65612 2.70170 2.64983 1.87003 2.75940 2.68795 2.68281 2.61692 2.84464 2.65874 2.82925 2.66311 2.06811 2.67465 2.08515 2.09140 2.09138 2.08248 2.08915 2.08917 2.68921 2.07014 2.07460 1.84330 1.92485 1.85456 2.34059 2.08804 1.86368 2.20207 2.21743 1.92507 2.21113 2.14699 1.93817 2.01010 2.33491 2.05754 2.11595 2.10970 2.07537 2.16900 2.03881 1.94740 1.94208 1.94196 1.87960 1.87966 1.86964 1.91338 1.94855 1.94871 1.88626 1.88622 1.87849 2.12395 2.09084 2.06840 2.11104 2.08461 2.08753 0.00003 -3.14154 -0.00003 -3.14135 -3.14095 0.00070 0.00000 -3.14152 -3.14156 0.00010 -0.00002 3.14155 3.14155 -0.00007 -3.14156 0.00010 0.00006 -3.14147 0.00001 3.14127 3.14154 -0.00039 3.14082 -1.04254 1.04099 -0.00069 2.09914 -2.10052 0.00004 3.14159 -3.14152 0.00002 -0.00044 2.08923 -2.09016 3.14150 -1.05201 1.05178 -0.00001 3.14157 3.14152 -0.00008 3.14157 -0.00002 0.00003 -3.14156 -0.00004 3.14156 3.14156 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000060 0.003364 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.243425e-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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 5 6 8 22 4 5 7 6 9 8 10 11 13 12 14 15 16 17 18 19 12 20 21 1.4053 1.4299 1.4019 0.9894 1.4603 1.4221 1.4197 1.3848 1.5051 1.4071 1.497 1.4093 1.0944 1.4153 1.1036 1.1068 1.1068 1.1021 1.1056 1.1056 1.4231 1.0955 1.098 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 5 8 4 4 5 3 3 6 1 1 3 1 1 4 3 3 11 2 2 5 4 4 4 14 14 15 6 6 6 17 17 18 7 7 12 8 8 11 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 22 5 7 7 6 9 9 3 8 8 4 10 10 11 13 13 5 12 12 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 11 21 21 105.6254 110.2839 106.2557 134.09 119.6544 106.7913 126.1146 127.0941 110.3065 126.6769 123.0166 111.0211 115.1789 133.8 117.8721 121.2215 120.9064 118.8984 124.3048 116.7968 111.5915 111.2586 111.2522 107.6974 107.7009 107.1296 109.6179 111.6434 111.652 108.0863 108.0839 107.6197 121.6895 119.825 118.4855 120.9705 119.4323 119.5971 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 6 5 5 22 22 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 3 6 6 6 1 1 3 3 1 1 1 4 4 4 3 3 13 13 2 2 5 5 7 7 20 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 5 5 6 6 8 8 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 8 4 10 5 12 6 9 6 9 1 8 1 8 11 13 11 13 1 10 1 10 14 15 16 14 15 16 2 12 2 12 17 18 19 17 18 19 12 20 12 20 11 21 11 21 8 21 8 -0.0001 -179.9985 0.0012 -179.9853 -179.9513 0.0537 0.0018 -179.9965 -179.9966 0.0051 -0.0011 179.9975 179.9976 -0.0038 -179.9983 0.0057 0.0034 -179.9926 -0.0019 179.9812 179.9964 -0.0205 179.9608 -59.723 59.6446 -0.0371 120.2791 -120.3534 0.0038 179.9991 -179.9945 0.0009 -0.0241 119.7126 -119.7633 179.9933 -60.27 60.2542 -0.0003 179.9988 179.9957 -0.0051 179.9974 -0.0022 0.0023 -179.9972 -0.0027 179.9969 179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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-0.00030 -0.14041 0.05000 0.00264 -0.21002 -0.50290 0.33549 -0.20452 0.44544 0.30848 0.36291 0.14924 -0.01215 -0.04333 0.31794 0.16542 -0.00221 -0.02221 -0.02695 -0.03534 0.03754 -0.00969 0.02352 -0.08262 0.01067 0.00993 -0.00626 0.00613 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85922 0.95893 0.89653 0.98733 1.18789 1.24416 0.17834 0.34391 0.45591 1.13227 0.85947 0.94782 0.89029 1.06692 1.08619 1.31740 0.26146 0.32885 0.52219 1.17430 0.81386 0.75353 0.42355 0.91727 0.91703 0.80261 -0.08963 -0.15611 0.23347 1.17424 0.81396 0.74296 0.37265 0.89730 0.90768 0.83643 -0.08899 -0.04609 0.22999 1.17426 0.81385 0.76077 0.32779 0.85576 0.85337 0.88109 -0.01989 0.08634 0.21274 1.17444 0.81389 0.77014 0.33868 0.79626 0.88602 0.84755 -0.06748 -0.01152 0.22131 1.17429 0.81407 0.74483 0.54299 0.91649 0.93564 0.79872 0.09635 0.17555 0.25827 1.17435 0.81395 0.77310 0.28289 0.94101 0.79754 0.83376 -0.01403 -0.01229 0.20066 1.17414 0.81431 0.72240 0.71294 0.91709 0.90697 0.93188 0.21061 0.20429 0.22303 1.17412 0.81434 0.72389 0.70626 0.90425 0.92792 0.93364 0.18683 0.23402 0.20880 1.17438 0.81413 0.75447 0.50252 0.93185 0.91989 0.76938 0.03322 0.05049 0.24573 1.17427 0.81416 0.74206 0.52849 0.92027 0.90765 0.83050 0.14582 0.06634 0.28844 0.51955 0.23729 0.51301 0.25396 0.51018 0.25247 0.51019 0.25249 0.50444 0.23242 0.50811 0.25303 0.50811 0.25302 0.51884 0.25949 0.51785 0.25788 0.48270 0.15816 0.0856 1.2488 0.0066 1.2518 -50.0474 -69.1116 -73.6012 -2.7850 0.2485 -0.0231 14.2060 -4.8582 -9.3478 -2.7850 0.2485 -0.0231 45.9402 10.8892 -0.8686 9.4825 -26.7586 0.2972 -1.4313 -4.8278 -0.0896 -0.2414 -1482.7636 -875.8068 -90.1248 -61.8585 -5.3185 -1.1861 -0.7920 -9.0183 -1.1352 -368.1608 -318.6220 -170.3205 -0.7957 -1.9318 -6.2396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925698 0.000000 2.320414 3.745927 0.000000 2.320087 4.703490 1.460270 0.000000 1.405280 2.419063 1.422113 2.305951 0.000000 1.429909 4.302475 2.284366 1.384773 2.258742 0.000000 3.651737 4.292319 1.419744 2.651997 2.456824 3.689601 0.000000 2.513380 1.401875 2.486600 3.662403 1.407138 3.633148 2.891782 0.000000 3.781326 6.183733 2.643604 1.505120 3.768287 2.587878 3.340993 5.066863 0.000000 2.471244 5.356103 3.771497 2.651083 3.648750 1.497000 5.161446 4.945050 3.330854 0.000000 4.175620 3.779707 2.423336 3.852541 2.782220 4.632624 1.409292 2.470063 4.725389 6.128872 0.000000 3.746257 2.490913 2.820957 4.246888 2.403888 4.617608 2.473568 1.415275 5.434353 6.047478 1.423127 0.000000 4.516794 5.386719 2.196426 3.005199 3.457781 4.265708 1.094433 3.986185 3.177035 5.650027 2.183651 3.466339 0.000000 4.132628 6.813152 3.542440 2.169250 4.455910 2.747525 4.404255 5.829441 1.103551 2.953045 5.765234 6.363397 4.280397 0.000000 4.386568 6.584061 2.980860 2.167597 4.203933 3.309003 3.377855 5.400318 1.106822 4.085791 4.751496 5.600947 3.017837 1.784794 0.000000 4.386619 6.583669 2.980272 2.167509 4.203584 3.309306 3.376880 5.399803 1.106811 4.086636 4.750524 5.600157 3.016733 1.784824 1.780932 0.000000 2.488577 5.092649 4.349400 3.483588 3.861243 2.136258 5.769107 4.977978 4.371632 1.102133 6.554467 6.234113 6.399825 4.054014 5.102692 5.103369 0.000000 3.219409 6.061758 4.262211 3.038813 4.296846 2.164298 5.586498 5.605635 3.404775 1.105582 6.629632 6.644529 5.965899 2.845750 3.934541 4.320617 1.787057 0.000000 3.219821 6.062324 4.262526 3.038870 4.297308 2.164411 5.586845 5.606183 3.404494 1.105592 6.630089 6.645062 5.966181 2.844707 4.319483 3.935571 1.787038 1.784554 0.000000 5.270851 4.657308 3.423007 4.794744 3.877314 5.679415 2.172967 3.447630 5.479675 7.176000 1.095460 2.170804 2.516289 6.560577 5.387525 5.386437 7.637506 7.642818 7.643274 0.000000 4.670012 2.752310 3.918761 5.342721 3.405607 5.654410 3.458360 2.176178 6.525457 7.049679 2.185024 1.097976 4.360682 7.461158 6.660872 6.660035 7.148600 7.660670 7.661232 2.487893 0.000000 3.902545 0.989433 4.459643 5.553359 3.247411 5.257390 4.757240 1.976346 7.002447 6.343400 3.966401 2.553924 5.836484 7.696091 7.345845 7.345546 6.074681 7.038058 7.038855 4.669598 2.394193 0.000000 1.5523137 0.7945232 0.5290613 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4278 NPrTT= 22018 LenC2= 4053 LenP2D= 14372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.41D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.578736542307 -536.626193878741 -0.047457336434 -536.750876073412 -0.124682194671 -536.349258464578 0.401617608834 -536.763101763854 -0.413843299276 -536.807579450496 -0.044477686642 -536.807828962647 -0.000249512151 -536.807850473414 -0.000021510768 -536.807854992595 -0.000004519180 -536.807808096554 0.000046896040 -536.807808068146 0.000000028408 -536.807808230695 -0.000000162548 -536.807808260390 -0.000000029695 -536.807808270384 -0.000000009994 -536.807808270735 -0.000000000351 -536.807808270749 -0.000000000014 -536.807808270765 -0.000000000015 -536.807808271 17 5.346873470890e+02 -2.594460874726e+03 8.518658633564e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36805226e-02 4.91328804e-01 2.60645603e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008895296 0.000224052 0.000091771 0.010059625 -0.023672295 0.000076482 -0.003501656 -0.013081902 -0.000065283 0.007661803 -0.003257886 0.000080118 0.008621506 0.006470725 0.000095334 0.003502609 -0.005866001 0.000016126 -0.009354066 0.008817518 -0.000076386 -0.013675486 0.000316733 -0.000144066 -0.009093100 0.008753053 -0.000087451 -0.017767412 -0.007266667 -0.000180331 0.012948538 0.005245636 0.000147541 0.001036969 0.008121672 0.000031646 -0.000317737 0.006460843 0.000010723 -0.003462116 -0.001181354 -0.000036001 0.000009096 0.003163266 0.002714867 0.000078273 0.003171364 -0.002694162 0.002400127 0.002288460 0.000023490 -0.003065890 0.000542824 0.001585535 -0.003046230 0.000539074 -0.001654304 0.002327540 0.003046992 0.000030424 0.007923323 -0.002581055 0.000073918 -0.002181011 -0.000255051 -0.000039991 0.023672295 0.006170862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.811888162636 -536.811897012388 -0.000008849752 -536.811894205417 0.000002806971 -536.811898745864 -0.000004540446 -536.811898924487 -0.000000178624 -536.811898933613 -0.000000009126 -536.811898934625 -0.000000001012 -536.811898934704 -0.000000000079 -536.811898934716 -0.000000000012 -536.811898934723 -0.000000000007 -536.811898935 10 5.342188804928e+02 -2.581329873070e+03 8.455840365165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.813654 -18.793682 -9.971028 -9.956454 -9.950820 -9.910150 -9.908304 -9.906204 -9.904967 -9.902267 -9.900134 -9.897702 -1.002650 -0.971003 -0.775264 -0.737962 -0.693917 -0.669863 -0.649508 -0.617909 -0.555930 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2.926388 2.620171 2.444845 2.832004 2.472834 2.666923 2.445518 2.678771 2.943006 2.965571 3.046648 2.753907 2.950211 2.919193 2.769391 2.537318 2.747764 2.704720 2.548763 2.790876 2.834383 2.625501 2.803766 3.000741 3.078845 2.859367 2.618068 2.580791 2.835718 5.078987 5.419694 57.409540 57.410706 57.406364 57.415470 57.397901 57.387297 57.393498 57.399614 57.392145 57.384174 105.845848 105.841714 5.342188804928D+02 PT425S 2018-02-26T15:15:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.244613 -0.412853 0.210120 0.159872 0.053898 0.230694 -0.457195 0.209061 -0.817656 -0.814070 -0.196063 -0.418000 0.243152 0.233028 0.237342 0.237327 0.263146 0.238864 0.238866 0.221670 0.224269 0.359140 0.00000 -9.91015 -9.90830 -9.90620 -9.90497 -9.90227 -9.90013 -9.89770 -1.00265 -0.97100 -0.77526 -0.73796 -0.69392 -0.66986 -0.64951 -0.61791 -0.55593 -0.54732 -0.51068 -0.47906 -0.44251 -0.42915 -0.41670 -0.40678 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85923 0.95830 0.90013 0.98070 1.18732 1.24449 0.18248 0.35039 0.45805 1.13231 0.85942 0.95031 0.89851 1.06189 1.07076 1.31963 0.25778 0.33984 0.52728 1.17432 0.81389 0.75258 0.44037 0.91219 0.91194 0.80207 -0.09633 -0.14853 0.23370 1.17428 0.81398 0.74160 0.40698 0.88907 0.89985 0.83042 -0.09223 -0.05155 0.23377 1.17429 0.81385 0.76193 0.33323 0.85239 0.85139 0.87861 -0.03726 0.07586 0.21308 1.17448 0.81393 0.76805 0.36633 0.78875 0.87612 0.84177 -0.06408 -0.00772 0.22479 1.17433 0.81409 0.74460 0.55999 0.90665 0.92915 0.79108 0.09117 0.16989 0.26143 1.17439 0.81398 0.76933 0.31993 0.93321 0.78622 0.83107 -0.00597 -0.01069 0.20588 1.17418 0.81433 0.72122 0.72521 0.90776 0.89925 0.92814 0.20898 0.20628 0.22466 1.17415 0.81436 0.72342 0.71506 0.89057 0.92637 0.93179 0.18315 0.23083 0.20944 1.17441 0.81415 0.75429 0.51513 0.92395 0.91327 0.76651 0.03602 0.05527 0.25037 1.17432 0.81418 0.74206 0.54021 0.91296 0.89866 0.82261 0.13973 0.05268 0.29049 0.51536 0.24600 0.51098 0.25712 0.50787 0.25650 0.50788 0.25651 0.50530 0.23536 0.50646 0.25470 0.50645 0.25472 0.51600 0.26372 0.51279 0.27092 0.48446 0.15735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.253504 -0.417742 0.203806 0.153832 0.082618 0.217584 -0.442371 0.182650 -0.810010 -0.799143 -0.203377 -0.387882 0.238637 0.231897 0.235625 0.235615 0.259342 0.238838 0.238828 0.220280 0.216294 0.358182 0.00000 -6.81794453e-03 5.53219316e-01 1.85088285e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0173 1.4061 0.0047 1.4063 -49.6194 -69.2955 -73.9612 -2.4855 0.2514 -0.0146 14.6726 -5.0034 -9.6692 -2.4855 0.2514 -0.0146 43.3233 13.6516 -0.8949 8.5947 -26.4799 0.2760 -2.2562 -4.6271 -0.1012 -0.2245 -1507.4823 -889.8486 -90.9892 -60.4594 -5.3948 2.3575 -0.7260 -9.2872 -1.1404 -375.6342 -326.4036 -173.4080 -0.7371 -2.0080 -5.8475 0 -536.8118989 3.446E-9 1.108E-4 10.908729,-3.7199359,-7.1887931,-1.8479432,0.186938,-0.0108627 C01 [X(C10H10O2)] -0.0068179 0.5532193 0.0018509 @ -0.000336331 -0.000069322 -0.000001700 0.000027796 -0.000142468 0.000006708 -0.000159951 0.000218213 -0.000002517 0.000127756 0.000078824 0.000004126 0.000360960 -0.000201887 0.000001854 0.000283408 -0.000027649 0.000000528 0.000048908 -0.000094121 0.000000298 -0.000331790 0.000267039 -0.000006335 -0.000142903 -0.000002604 -0.000001668 -0.000019731 -0.000039617 0.000000190 -0.000023000 -0.000017726 -0.000000844 0.000226584 -0.000027537 0.000004138 0.000039526 0.000004690 -0.000000142 0.000069191 0.000034350 0.000000049 -0.000038214 -0.000004618 -0.000055382 -0.000038222 -0.000005299 0.000054756 -0.000058996 0.000066725 0.000000193 0.000001772 -0.000041740 -0.000007983 0.000001172 -0.000042174 0.000008600 -0.000042245 0.000059343 -0.000000856 -0.000095214 0.000025894 -0.000000787 0.000099525 -0.000038317 -0.000003227 152.1058 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264684 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1124.inp" -scrdir="/scratch/" chk=000264684-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 000264684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000419 0.000113 0.005700 0.001469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.7150640112 140 328 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925698 0.000000 2.320414 3.745926 0.000000 2.320088 4.703490 1.460270 0.000000 1.405280 2.419063 1.422113 2.305952 0.000000 1.429909 4.302474 2.284366 1.384774 2.258742 0.000000 3.651738 4.292319 1.419745 2.651997 2.456825 3.689601 0.000000 2.513380 1.401874 2.486600 3.662403 1.407138 3.633148 2.891783 0.000000 3.781327 6.183733 2.643604 1.505119 3.768287 2.587878 3.340994 5.066864 0.000000 2.471244 5.356103 3.771497 2.651083 3.648750 1.497000 5.161446 4.945050 3.330853 0.000000 4.175620 3.779707 2.423335 3.852541 2.782219 4.632624 1.409292 2.470063 4.725389 6.128871 0.000000 3.746257 2.490912 2.820957 4.246888 2.403887 4.617608 2.473568 1.415275 5.434353 6.047477 1.423126 0.000000 4.516795 5.386719 2.196427 3.005200 3.457781 4.265709 1.094433 3.986186 3.177036 5.650028 2.183651 3.466340 0.000000 4.132628 6.813152 3.542440 2.169249 4.455909 2.747525 4.404256 5.829441 1.103551 2.953045 5.765234 6.363396 4.280398 0.000000 4.386569 6.584061 2.980860 2.167597 4.203933 3.309004 3.377855 5.400319 1.106822 4.085791 4.751496 5.600947 3.017837 1.784794 0.000000 4.386619 6.583668 2.980272 2.167508 4.203584 3.309306 3.376879 5.399802 1.106811 4.086635 4.750523 5.600156 3.016732 1.784824 1.780931 0.000000 2.488577 5.092649 4.349401 3.483589 3.861243 2.136258 5.769108 4.977978 4.371632 1.102134 6.554467 6.234113 6.399826 4.054014 5.102693 5.103369 0.000000 3.219409 6.061758 4.262211 3.038813 4.296846 2.164298 5.586499 5.605635 3.404775 1.105583 6.629632 6.644529 5.965899 2.845750 3.934541 4.320617 1.787058 0.000000 3.219821 6.062323 4.262527 3.038871 4.297308 2.164412 5.586846 5.606183 3.404494 1.105592 6.630089 6.645062 5.966181 2.844707 4.319484 3.935572 1.787038 1.784554 0.000000 5.270851 4.657308 3.423007 4.794744 3.877314 5.679415 2.172967 3.447630 5.479675 7.176000 1.095461 2.170804 2.516289 6.560577 5.387525 5.386437 7.637507 7.642819 7.643274 0.000000 4.670012 2.752310 3.918761 5.342721 3.405607 5.654410 3.458360 2.176178 6.525457 7.049678 2.185024 1.097976 4.360682 7.461158 6.660873 6.660034 7.148601 7.660670 7.661232 2.487893 0.000000 3.902545 0.989433 4.459643 5.553359 3.247411 5.257390 4.757239 1.976345 7.002446 6.343399 3.966401 2.553923 5.836484 7.696090 7.345845 7.345545 6.074681 7.038058 7.038855 4.669598 2.394193 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:9,10,11,7,12,4,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s2s5;s4;s6;s7;s8s11;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5523136 0.7945233 0.5290613 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= 4278 NPrTT= 22018 LenC2= 4053 LenP2D= 14372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.41D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.596281480814 -536.637079752984 -0.040798272170 -536.756178162532 -0.119098409548 -536.352608294917 0.403569867615 -536.766811227273 -0.414202932356 -536.811674163220 -0.044862935947 -536.811892529942 -0.000218366722 -536.811917074761 -0.000024544819 -536.811921875451 -0.000004800690 -536.811917264040 0.000004611411 -536.811917174301 0.000000089739 -536.811917412368 -0.000000238068 -536.811917432324 -0.000000019955 -536.811917444838 -0.000000012514 -536.811917445352 -0.000000000514 -536.811917445365 -0.000000000013 -536.811917445371 -0.000000000006 -536.811917445 17 5.342188247440e+02 -2.581329821327e+03 8.455840151263e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.16D+02 1.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.11D+02 1.82D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 6.80D-01 8.61D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.52D-04 1.82D-03. 47 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.80D-08 2.15D-05. 8 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 1.94D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 7.63D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.559 5.774 127.063 0.002 0.002 55.907 285.830 17.784 280.317 0.006 0.011 85.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.200S 2018-02-26T15:18:58.000+01:00 -18.81366 -18.79368 -9.97103 -9.95646 -9.95082 -9.91015 -9.90831 -9.90620 -9.90496 -9.90227 -9.90013 -9.89770 -1.00265 -0.97100 -0.77527 -0.73796 -0.69392 -0.66986 -0.64951 -0.61791 -0.55593 -0.54732 -0.51069 -0.47906 -0.44251 -0.42915 -0.41670 -0.40678 -0.37796 -0.36789 -0.36518 -0.36496 -0.35857 -0.34369 -0.33056 -0.32813 -0.32578 -0.30121 -0.29448 -0.28739 -0.23160 -0.19919 -0.18044 -0.04035 -0.02013 0.02251 0.02833 0.06697 0.07801 0.10214 0.11398 0.11927 0.13122 0.13658 0.14629 0.15229 0.16433 0.16705 0.17529 0.17700 0.19155 0.21575 0.23254 0.23755 0.24047 0.24970 0.25914 0.27766 0.28204 0.28258 0.28309 0.30930 0.32191 0.33333 0.33818 0.34156 0.36011 0.37385 0.38167 0.38654 0.38749 0.39534 0.40325 0.41114 0.43044 0.43980 0.46501 0.46881 0.48835 0.49188 0.50303 0.55369 0.55940 0.57272 0.60241 0.62689 0.65791 0.68688 0.69357 0.70205 0.71985 0.78345 0.79202 0.82915 0.84136 0.87075 0.88985 0.91171 0.93351 0.95367 0.97793 1.02458 1.03948 1.04930 1.06151 1.09172 1.09799 1.12565 1.15008 1.16299 1.18069 1.22426 1.24799 1.27118 1.30912 1.42479 1.72939 1.77388 22.27890 22.48423 22.54835 22.57591 22.61634 22.63610 22.64585 22.68949 22.75027 22.79935 41.51753 41.54458 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.253493 -0.417745 0.203734 0.153862 0.082582 0.217496 -0.442251 0.182596 -0.810021 -0.799140 -0.203360 -0.387867 0.238622 0.231913 0.235646 0.235637 0.259350 0.238847 0.238836 0.220277 0.216291 0.358189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.253493 -0.059556 0.203734 0.153862 0.082582 0.217496 -0.203630 0.182596 -0.106826 -0.062107 0.016917 -0.171576 0.00000 -2.68000888e-02 5.52596245e-01 7.38188708e-04 1.59559161e+02 5.77360916e+00 1.27062620e+02 2.10954324e-03 1.73382918e-03 5.59069049e+01 -93.3843 -2.9935 -0.0005 -0.0005 0.0003 3.6299 11.6055 113.2098 121.8978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -93.3453 113.2042 121.8923 132.8041 192.8846 225.5587 230.1418 310.0914 322.4765 334.5036 347.5684 456.2045 538.6615 546.0147 554.6634 564.4251 578.1971 632.4000 681.4452 721.7024 773.2638 792.6729 831.2791 845.4377 931.1171 946.1826 968.6568 1035.0376 1046.5431 1052.1243 1088.4234 1139.4213 1160.8170 1171.0667 1229.4765 1253.8257 1266.0074 1365.3324 1400.8793 1405.3852 1421.5226 1448.0087 1462.7775 1465.5328 1473.8451 1475.4236 1482.4101 1592.8465 1636.8596 1648.6306 2970.5748 2984.1214 3043.9999 3059.5912 3081.9638 3104.8689 3116.4881 3140.8922 3163.7674 3581.2536 1.0203 2.4789 1.4754 2.3326 3.9080 4.2518 2.6006 2.5920 4.2757 4.1367 1.3692 6.1912 4.7387 4.1687 4.0674 4.6855 5.5953 4.5268 6.0602 1.8725 2.4180 4.1738 5.9203 1.4123 2.3364 1.2974 2.2720 1.3859 1.4998 2.1381 1.9540 2.3275 1.6185 1.8230 2.2588 3.3249 1.8238 2.6194 1.4748 1.2414 4.9806 4.0860 1.0445 1.0888 1.0446 1.6574 1.5473 7.4039 7.9705 7.5859 1.0374 1.0380 1.0980 1.0983 1.0977 1.0973 1.0880 1.0896 1.0985 1.0660 0.0052 0.0187 0.0129 0.0242 0.0857 0.1274 0.0812 0.1468 0.2620 0.2727 0.0975 0.7592 0.8101 0.7322 0.7373 0.8795 1.1021 1.0667 1.6581 0.5746 0.8519 1.5451 2.4104 0.5948 1.1935 0.6843 1.2560 0.8748 0.9678 1.3944 1.3639 1.7803 1.2850 1.4730 2.0117 3.0797 1.7223 2.8769 1.7052 1.4446 5.9298 5.0477 1.3168 1.3779 1.3369 2.1257 2.0034 11.0677 12.5822 12.1479 5.3935 5.4460 5.9944 6.0577 6.1430 6.2328 6.2260 6.3334 6.4785 8.0554 0.0203 0.0062 2.3134 10.6230 5.8989 0.1197 1.5660 29.7936 1.0574 3.2188 105.8897 0.4815 0.6498 0.6458 1.4681 0.6201 1.4336 1.4268 8.7648 51.4222 49.4643 2.4983 12.3597 1.4166 42.6556 0.9398 57.5903 5.5899 0.0000 22.9328 97.7476 8.7855 56.8806 29.7650 26.0129 5.4849 80.6950 12.0957 9.3636 12.8657 21.1301 24.3638 29.9659 18.8409 0.0933 29.0939 10.9100 39.8200 16.1111 39.8050 38.7643 28.1358 22.0528 15.5877 20.4063 6.9700 12.6889 12.9142 21.0042 38.1911 8 8 6 6 6 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