Gaussian 09 GINC-KIMIK2020 CBGUSER 000183153 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.1051 0 1 AuxInfo=1/0/N:7,8,9,11,5,6,10,12,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.1/rA:23O1N2N2NCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s3;s2s10;s1s4s10;s5;s7;s7;s7;s8;s8;s8;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7967.inp" -scrdir="/scratch/" chk=000183153.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 10 10 11 12 6 11 9 10 12 22 23 6 7 8 13 9 14 15 16 17 18 19 20 11 12 21 1.2223 1.3588 1.3568 1.349 1.3606 1.3835 1.0085 1.0082 1.5198 1.5316 1.5316 1.1213 1.4251 1.0999 1.0955 1.0952 1.0952 1.0955 1.0999 1.0958 1.4145 1.5066 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 12 12 22 6 6 6 7 7 8 2 2 5 5 5 5 14 14 15 5 5 5 17 17 18 3 3 6 3 3 11 2 2 10 1 1 4 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 10 22 23 23 7 8 13 8 13 13 5 9 9 14 15 16 15 16 16 17 18 19 18 19 19 6 20 20 11 12 12 10 21 21 4 10 10 117.9686 117.3157 122.7631 119.7802 117.4565 109.8905 109.8851 108.5249 111.6817 108.3897 108.3907 118.8787 120.3593 120.7621 111.2535 111.2002 111.8153 107.2946 107.2366 107.8189 111.8159 111.1999 111.2533 107.8184 107.2374 107.2942 121.8616 116.6463 121.4921 121.3514 119.796 118.8526 121.1435 117.6966 121.1599 120.9096 121.3732 117.7172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 10 10 9 9 22 22 23 23 7 7 8 8 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 2 2 5 5 3 3 12 12 3 3 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 6 6 11 11 9 9 10 10 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 9 10 21 6 20 11 12 1 10 1 10 2 9 2 9 2 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 20 3 20 2 21 2 21 1 4 1 4 179.9964 -0.0005 0.0036 -179.9937 0.0004 -179.9987 0.0028 179.9906 179.8972 -0.118 0.0815 -179.9338 61.6079 -118.3952 -61.6675 118.3293 179.9712 -0.0319 -61.5105 178.9516 58.3677 60.7046 -58.8333 -179.4173 -179.9572 60.5049 -60.079 -58.3662 -178.9497 61.5133 179.4157 58.8321 -60.7049 60.078 -60.5056 179.9574 -0.0016 179.9975 -179.9984 0.0007 -0.0049 179.9922 -179.9929 0.0043 -179.8064 0.2089 0.1817 -179.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4150 LenP2D= 14517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00350 0.00505 0.00679 0.01257 0.01316 0.01534 0.01898 0.01910 0.01913 0.01963 0.02015 0.02082 0.02272 0.04066 0.04732 0.05514 0.05515 0.05670 0.05672 0.05743 0.12518 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16175 0.16623 0.17820 0.22654 0.23571 0.24083 0.24946 0.25000 0.25464 0.27313 0.29278 0.29328 0.30425 0.31453 0.33120 0.33569 0.33696 0.33843 0.34151 0.34184 0.34186 0.34213 0.34214 0.39426 0.42686 0.45825 0.46335 0.48390 0.49786 0.51149 0.52375 0.54810 0.88126 RFO step: Lambda=-7.22953970D-07. 1 2 0.00096328 0.00000071 0.00000049 0.00000002 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 2.39942 2.59689 2.57448 2.57140 2.58903 2.59932 1.93263 1.92388 2.87294 2.93326 2.93329 2.09453 2.68816 2.08605 2.08824 2.08886 2.08887 2.08824 2.08606 2.06968 2.67680 2.85607 2.06603 2.04917 2.03915 2.06778 2.08865 2.12675 1.92538 1.92533 1.88304 1.93524 1.89682 1.89680 2.04974 2.09863 2.13482 1.91759 1.92335 1.94755 1.89703 1.88916 1.88802 1.94757 1.92333 1.91760 1.88802 1.88918 1.89700 2.13733 2.03822 2.10763 2.11517 2.06260 2.10541 2.12691 2.06145 2.09483 2.17838 2.12491 1.97989 -3.14156 0.00010 0.00001 3.14154 -0.00005 3.14150 0.00015 3.14159 -3.14117 0.00034 0.00014 -3.14154 1.07164 -2.07002 -1.07236 2.06916 3.14126 -0.00040 -1.04255 -3.13240 1.05290 1.09565 -0.99420 -3.09208 -3.10372 1.08961 -1.00827 -1.05275 3.13256 1.04274 3.09221 0.99434 -1.09548 1.00838 -1.08949 3.10388 -0.00008 3.14156 3.14158 0.00004 -0.00014 3.14152 -3.14157 0.00008 -3.14090 0.00078 0.00054 -3.14097 -0.00038 0.00014 -0.00018 0.00014 -0.00002 0.00002 -0.00002 -0.00007 -0.00011 -0.00001 -0.00001 0.00005 -0.00011 -0.00001 -0.00006 -0.00007 -0.00007 -0.00006 -0.00001 0.00000 0.00013 0.00007 -0.00003 0.00004 0.00009 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00010 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00015 0.00011 0.00003 0.00008 -0.00002 -0.00006 -0.00015 -0.00011 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 0.00005 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00037 0.00028 -0.00035 0.00028 -0.00003 0.00007 -0.00002 -0.00019 -0.00035 0.00001 0.00000 0.00015 -0.00026 -0.00003 -0.00018 -0.00021 -0.00021 -0.00017 -0.00004 -0.00001 0.00028 0.00016 -0.00010 0.00014 0.00040 -0.00018 0.00024 -0.00005 0.00008 0.00010 -0.00003 -0.00001 -0.00007 -0.00007 -0.00020 -0.00022 0.00042 0.00005 0.00005 -0.00015 -0.00012 0.00003 0.00014 -0.00015 0.00005 0.00005 0.00014 0.00003 -0.00012 -0.00003 -0.00010 0.00013 -0.00059 0.00044 0.00015 0.00031 -0.00001 -0.00031 -0.00046 -0.00047 0.00093 -0.00001 -0.00015 -0.00007 0.00011 0.00011 0.00017 -0.00032 0.00007 -0.00101 -0.00065 -0.00025 0.00010 0.00001 0.00015 -0.00010 0.00004 -0.00005 0.00009 -0.00036 -0.00027 -0.00038 -0.00018 -0.00009 -0.00021 -0.00032 -0.00023 -0.00035 0.00043 0.00031 0.00039 0.00026 0.00015 0.00023 0.00040 0.00029 0.00037 0.00013 0.00007 -0.00001 -0.00007 0.00031 0.00013 -0.00008 -0.00026 -0.00134 -0.00168 -0.00095 -0.00130 -0.00035 0.00031 -0.00036 0.00028 -0.00003 0.00005 0.00000 -0.00022 -0.00036 0.00003 0.00002 0.00016 -0.00029 -0.00005 -0.00019 -0.00022 -0.00022 -0.00019 -0.00005 0.00000 0.00026 0.00014 -0.00009 0.00013 0.00039 -0.00026 0.00025 0.00000 0.00008 0.00010 -0.00002 -0.00003 -0.00007 -0.00007 -0.00021 -0.00022 0.00043 0.00003 0.00004 -0.00015 -0.00011 0.00005 0.00014 -0.00015 0.00004 0.00003 0.00014 0.00004 -0.00010 -0.00003 -0.00010 0.00013 -0.00058 0.00041 0.00017 0.00031 0.00000 -0.00032 -0.00042 -0.00052 0.00094 -0.00001 -0.00015 -0.00007 0.00011 0.00011 0.00017 -0.00032 0.00007 -0.00100 -0.00064 -0.00026 0.00010 0.00000 0.00014 -0.00009 0.00005 -0.00005 0.00009 -0.00031 -0.00021 -0.00032 -0.00014 -0.00005 -0.00016 -0.00029 -0.00020 -0.00031 0.00037 0.00026 0.00034 0.00021 0.00010 0.00018 0.00036 0.00025 0.00034 0.00013 0.00007 -0.00001 -0.00007 0.00031 0.00013 -0.00008 -0.00026 -0.00133 -0.00167 -0.00095 -0.00129 2.39907 2.59721 2.57412 2.57168 2.58900 2.59937 1.93262 1.92367 2.87257 2.93328 2.93332 2.09469 2.68787 2.08600 2.08805 2.08865 2.08865 2.08805 2.08601 2.06968 2.67706 2.85621 2.06594 2.04930 2.03954 2.06753 2.08890 2.12676 1.92546 1.92544 1.88302 1.93522 1.89675 1.89673 2.04953 2.09841 2.13525 1.91762 1.92339 1.94740 1.89692 1.88921 1.88817 1.94741 1.92337 1.91763 1.88816 1.88922 1.89690 2.13730 2.03812 2.10777 2.11459 2.06301 2.10558 2.12722 2.06145 2.09451 2.17796 2.12439 1.98084 -3.14157 -0.00005 -0.00006 -3.14153 0.00006 -3.14152 -0.00017 -3.14153 3.14102 -0.00030 -0.00012 -3.14145 1.07165 -2.06988 -1.07245 2.06921 3.14121 -0.00031 -1.04286 -3.13262 1.05258 1.09551 -0.99425 -3.09224 -3.10401 1.08941 -1.00857 -1.05238 3.13282 1.04309 3.09242 0.99444 -1.09530 1.00875 -1.08924 3.10421 0.00005 -3.14156 3.14157 -0.00004 0.00017 -3.14154 3.14153 -0.00018 3.14096 -0.00089 -0.00041 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000065 0.004755 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.338828e-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 2 2 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 10 10 11 12 6 11 9 10 12 22 23 6 7 8 13 9 14 15 16 17 18 19 20 11 12 21 1.2697 1.3742 1.3624 1.3607 1.3701 1.3755 1.0227 1.0181 1.5203 1.5522 1.5522 1.1084 1.4225 1.1039 1.105 1.1054 1.1054 1.105 1.1039 1.0952 1.4165 1.5114 1.0933 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 9 12 12 22 6 6 6 7 7 8 2 2 5 5 5 5 14 14 15 5 5 5 17 17 18 3 3 6 3 3 11 2 2 10 1 1 4 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 10 22 23 23 7 8 13 8 13 13 5 9 9 14 15 16 15 16 16 17 18 19 18 19 19 6 20 20 11 12 12 10 21 21 4 10 10 117.4088 116.8348 118.4753 119.6707 121.854 110.316 110.3136 107.8901 110.8812 108.68 108.6785 117.4412 120.2427 122.3161 109.8697 110.1996 111.5861 108.6918 108.241 108.1758 111.5873 110.1988 109.8704 108.1754 108.2418 108.6903 122.4602 116.7812 120.7585 121.1904 118.1785 120.6311 121.8631 118.1122 120.0247 124.8121 121.7484 113.4395 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0003 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 11 11 6 6 10 10 9 9 22 22 23 23 7 7 8 8 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 2 2 5 5 3 3 12 12 3 3 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 6 6 11 11 9 9 10 10 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 9 10 21 6 20 11 12 1 10 1 10 2 9 2 9 2 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 20 3 20 2 21 2 21 1 4 1 -179.9982 0.0055 0.0005 -180.003 -0.0026 -180.0053 0.0086 -180.0003 180.0244 0.0194 0.0079 -179.9972 61.4005 -118.6032 -61.442 118.5543 179.9809 -0.0228 -59.7338 -179.4735 60.327 62.7761 -56.9636 -177.1631 -177.8302 62.43 -57.7694 -60.3181 179.4827 59.7449 177.1706 56.9714 -62.7664 57.776 -62.4233 177.839 -0.0046 -180.0018 179.9993 0.002 -0.0079 -180.0043 180.0013 0.0049 180.0398 0.0447 0.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.1051 AuxInfo=1/0/N:7,8,9,11,5,6,10,12,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.1/rA:23O1N2N2NCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s3;s2s10;s1s4s10;s5;s7;s7;s7;s8;s8;s8;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188669 0.000000 3.590984 2.824077 0.000000 2.268386 4.886900 2.826553 0.000000 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2.414563 4.263045 2.742768 5.015594 5.015601 2.326319 0.000000 2.904534 1.362357 2.427677 3.726164 3.721205 2.338406 4.283426 4.283668 2.717896 1.416501 0.000000 1.269719 3.805627 2.473233 1.375503 5.774244 4.254020 6.473721 6.473723 3.709930 1.511366 2.544066 0.000000 7.107418 3.375379 3.984815 6.689632 1.108377 2.138939 2.177135 2.177132 2.625377 4.726248 4.476752 6.213009 0.000000 6.754818 2.728359 5.000073 7.278788 2.189223 2.765262 1.103890 2.820864 4.054180 4.943113 3.956624 6.327084 3.093253 0.000000 8.174719 4.037773 5.761890 8.313565 2.194318 3.482071 1.105047 2.779261 4.544665 6.081359 5.339088 7.554783 2.531504 1.794873 0.000000 7.042782 3.384447 4.638893 7.045366 2.212171 2.796788 1.105379 3.528227 3.591538 4.979112 4.441797 6.368810 2.522263 1.790063 1.790263 0.000000 7.042531 3.384872 4.638312 7.045531 2.212203 2.796706 3.528236 1.105380 3.590845 4.979039 4.442097 6.368722 2.522316 3.844243 3.791417 4.391154 0.000000 8.174665 4.038062 5.761617 8.313666 2.194326 3.482054 2.779315 1.105050 4.544327 6.081365 5.339311 7.554787 2.531442 3.150656 2.543704 3.791415 1.790262 0.000000 6.754860 2.728844 4.999907 7.279070 2.189253 2.765335 2.820802 1.103897 4.053937 4.943253 3.957014 6.327224 3.093266 2.635704 3.150456 3.844225 1.790079 1.794864 0.000000 5.700564 3.418231 2.096217 4.665795 2.816411 2.194682 3.911747 3.911153 1.095229 3.309887 3.813123 4.568124 2.404160 4.576207 4.656571 3.786064 3.785018 4.656013 4.575778 0.000000 2.605381 2.110681 3.410842 4.102318 4.584648 3.327420 4.973090 4.973495 3.811043 2.179811 1.093295 2.756423 5.440385 4.433590 6.001283 5.173351 5.173907 6.001665 4.434169 4.906249 0.000000 3.235250 4.829088 2.245555 1.022702 6.079498 4.673107 6.954278 6.954623 3.548722 2.512088 3.926379 2.068653 6.150547 7.129294 7.966718 6.700765 6.701322 7.966985 7.129780 3.951989 4.535573 0.000000 2.609112 5.782294 3.721192 1.018075 7.474265 5.982659 8.246670 8.246785 5.081703 3.363359 4.593102 2.077230 7.705805 8.232820 9.311359 8.012911 8.013037 9.311444 8.233083 5.646810 4.813257 1.783643 0.000000 2.5387435 0.4585377 0.4247495 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4154 LenP2D= 14508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.41D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -549.979514874955 -549.940496508253 0.039018366701 -549.874347603205 0.066148905048 -549.979977356522 -0.105629753317 -550.191361313895 -0.211383957373 -550.216063370956 -0.024702057060 -550.224355700908 -0.008292329952 -550.225333847088 -0.000978146180 -550.225492208947 -0.000158361859 -550.225536111064 -0.000043902117 -550.225539609483 -0.000003498418 -550.225540557682 -0.000000948199 -550.225575885643 -0.000035327962 -550.225575942849 -0.000000057206 -550.225575967004 -0.000000024155 -550.225576035018 -0.000000068015 -550.225576044301 -0.000000009282 -550.225576044583 -0.000000000282 -550.225576044598 -0.000000000015 -550.225576044607 -0.000000000009 -550.225576045 20 5.480028421157e+02 -2.620915006865e+03 8.535472765581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35522343e-01 -1.39368314e+00 1.56348892e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023730095 0.066050743 -0.000024433 -0.004118907 0.009625786 -0.000032793 0.010077497 -0.007255509 -0.000014612 -0.010767925 -0.005673142 0.000049767 0.003285071 -0.008143873 0.000013777 -0.003860762 -0.016016848 0.000051664 -0.002755910 0.005978647 -0.005439862 -0.002759541 0.006002749 0.005411844 -0.006230414 0.000700573 0.000004708 0.004976274 0.001596353 -0.000012450 0.002589412 0.005864125 -0.000009090 -0.010704326 -0.053537342 0.000002120 0.003652325 0.006842215 -0.000017139 0.002220738 0.002772333 0.001754917 -0.006404686 -0.001944162 0.000794404 0.002322979 -0.003621146 -0.005322022 0.002325177 -0.003590824 0.005342291 -0.006403922 -0.001947228 -0.000781758 0.002219973 0.002767760 -0.001769773 -0.001110261 0.000862908 -0.000002458 -0.000834570 -0.006016034 0.000018634 -0.010263407 -0.007510131 -0.000002494 0.008815091 0.006192046 -0.000015242 0.066050743 0.011742091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.232369756355 -550.232396912538 -0.000027156184 -550.232376046106 0.000020866432 -550.232403440372 -0.000027394266 -550.232404358341 -0.000000917968 -550.232404386487 -0.000000028146 -550.232404390451 -0.000000003964 -550.232404391455 -0.000000001004 -550.232404391508 -0.000000000053 -550.232404391503 0.000000000005 -550.232404391508 -0.000000000005 -550.232404392 11 5.476334177392e+02 -2.614551580407e+03 8.505833095317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739404 -14.038423 -14.027603 -14.022544 -10.012683 -9.968491 -9.967800 -9.961997 -9.958899 -9.924407 -9.890945 -9.890930 -0.951425 -0.919965 -0.855187 -0.829242 -0.753816 -0.707340 -0.627635 -0.621344 -0.615264 -0.556555 -0.530189 -0.503248 -0.491939 -0.450665 -0.443096 -0.416548 -0.410566 -0.395661 -0.386679 -0.376793 -0.351239 -0.349857 -0.341078 -0.316420 -0.312527 -0.302904 -0.301575 -0.266987 -0.255668 -0.233277 -0.223620 -0.202414 -0.108605 -0.085644 -0.006343 0.069808 0.073644 0.087287 0.097813 0.105767 0.109966 0.121252 0.129110 0.131107 0.148319 0.156945 0.160567 0.180190 0.184607 0.185915 0.190388 0.204952 0.213354 0.222499 0.227527 0.252363 0.263707 0.264965 0.270213 0.284066 0.289016 0.293532 0.308169 0.321822 0.335361 0.343849 0.353096 0.360226 0.371803 0.380962 0.400239 0.410304 0.420190 0.424181 0.442358 0.461584 0.466391 0.478758 0.504721 0.504753 0.518692 0.531672 0.555467 0.556440 0.609400 0.624731 0.642333 0.676771 0.681747 0.710506 0.752117 0.760678 0.785659 0.800949 0.846567 0.876693 0.900853 0.935280 0.944921 0.954900 0.960521 0.976096 1.026866 1.059741 1.079405 1.092270 1.104757 1.116030 1.134603 1.167085 1.224308 1.230433 1.255961 1.339583 1.398574 1.429074 1.549778 1.678451 22.312756 22.392382 22.530608 22.553226 22.616106 22.624239 22.637673 22.674420 31.447757 31.505967 31.542124 41.549949 29.117845 22.045765 22.045483 22.045492 15.957519 15.955091 15.953995 15.953950 15.954130 15.958296 15.956658 15.957554 2.423931 1.865224 2.084866 2.150459 1.551032 1.604890 1.704450 1.350285 1.683824 1.722696 1.475463 1.423775 1.526851 1.444007 1.326685 1.373295 1.110989 1.033706 1.494416 1.182545 1.246423 2.257206 1.104500 1.363711 1.300007 1.405594 1.137611 1.912474 1.357583 2.010974 2.066394 2.219063 1.896529 1.630158 2.076262 1.455104 2.160662 1.159186 1.165726 1.272358 0.997191 1.323915 1.276195 1.269493 1.228786 1.515215 1.461744 1.119665 1.414158 0.973630 2.040200 1.289138 1.276959 1.446079 1.317890 1.321751 1.356183 1.644008 1.394623 1.855968 1.402116 1.399264 1.690221 1.056205 2.286503 1.514508 1.292003 2.365230 2.260893 1.975124 2.367934 2.075732 2.394726 2.161653 2.761659 1.712521 2.800117 1.925054 1.855278 3.115018 2.436838 2.247903 1.948651 2.777638 2.080773 2.549020 2.126665 2.162875 2.234985 2.158377 2.359511 2.782323 2.623138 2.763254 2.868618 2.525753 2.979568 2.960743 3.177335 2.723858 2.842454 2.992907 2.806561 2.595203 2.787334 2.750968 2.580254 2.630784 2.557890 2.643748 2.527436 2.984520 2.811620 3.122728 3.145145 3.940694 3.979412 5.123991 57.415564 57.413364 57.397157 57.407375 57.397235 57.392913 57.390424 57.379200 80.074042 80.069153 80.067112 105.845045 5.476334177392D+02 PT458.700S 2017-10-16T03:29:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C H H H H H H H H H H H -0.229187 -0.011133 -0.006552 -0.626309 -0.167881 0.300802 -0.711179 -0.711160 -0.485524 0.067867 -0.384516 0.175539 0.204244 0.243992 0.223405 0.221063 0.221075 0.223419 0.243978 0.254033 0.282921 0.338606 0.332497 0.00000 -9.96849 -9.96780 -9.96200 -9.95890 -9.92441 -9.89095 -9.89093 -0.95142 -0.91996 -0.85519 -0.82924 -0.75382 -0.70734 -0.62764 -0.62134 -0.61526 -0.55655 -0.53019 -0.50325 -0.49194 -0.45066 -0.44310 -0.41655 -0.41057 -0.39566 -0.38668 -0.37679 -0.35124 -0.34986 -0.34108 -0.31642 -0.31253 -0.30290 -0.30157 -0.26699 -0.25567 -0.23328 -0.22362 -0.20241 -0.10861 -0.08564 -0.00634 0.06981 0.07364 0.08729 0.09781 0.10577 0.10997 0.12125 0.12911 0.13111 0.14832 0.15695 0.16057 0.18019 0.18461 0.18591 0.19039 0.20495 0.21335 0.22250 0.22753 0.25236 0.26371 0.26496 0.27021 0.28407 0.28902 0.29353 0.30817 0.32182 0.33536 0.34385 0.35310 0.36023 0.37180 0.38096 0.40024 0.41030 0.42019 0.42418 0.44236 0.46158 0.46639 0.47876 0.50472 0.50475 0.51869 0.53167 0.55547 0.55644 0.60940 0.62473 0.64233 0.67677 0.68175 0.71051 0.75212 0.76068 0.78566 0.80095 0.84657 0.87669 0.90085 0.93528 0.94492 0.95490 0.96052 0.97610 1.02687 1.05974 1.07941 1.09227 1.10476 1.11603 1.13460 1.16708 1.22431 1.23043 1.25596 1.33958 1.39857 1.42907 1.54978 1.67845 22.31276 22.39238 22.53061 22.55323 22.61611 22.62424 22.63767 22.67442 31.44776 31.50597 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0.78394 -0.30305 0.87917 0.27495 0.00139 1.38628 -1.22221 -0.22448 1.16904 0.35539 0.00029 0.88015 1.03642 -0.72623 -0.33656 -0.11537 0.05639 0.25392 -0.00045 -0.72835 -0.00066 0.05176 0.00097 0.07158 -0.48254 -0.67184 -0.52098 -0.25889 0.02214 -0.28813 -0.01520 -0.01193 0.05338 -0.00256 0.00001 -0.00710 -0.01889 -0.02211 -0.02302 -0.00350 0.01063 -0.01685 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13253 0.85919 0.97445 0.85649 1.26834 1.07634 1.02826 0.41088 0.27000 0.38397 1.15980 0.83021 0.88958 0.78438 1.02025 1.08652 0.80137 0.01760 0.15881 0.27902 1.15977 0.83029 0.88608 0.76941 1.02640 1.08238 0.80979 0.03438 0.15655 0.28805 1.15912 0.83128 0.82690 0.73092 0.99296 0.98556 1.16478 0.20846 0.18766 0.52987 1.17432 0.81407 0.72518 0.61099 0.84366 0.91494 0.86506 0.06664 0.13663 0.03754 1.17449 0.81398 0.77558 0.36540 0.94135 0.86741 0.72766 -0.14358 -0.06628 0.22443 1.17426 0.81434 0.72620 0.69464 0.90979 0.92060 0.87120 0.20996 0.21861 0.15402 1.17426 0.81434 0.72620 0.69464 0.90981 0.92031 0.87146 0.20999 0.21818 0.15443 1.17439 0.81408 0.76635 0.51767 0.86806 0.96556 0.76092 0.18104 0.22065 0.21654 1.17440 0.81407 0.77331 0.37818 0.92172 0.87513 0.77969 -0.03236 -0.02343 0.22852 1.17442 0.81410 0.77315 0.50474 0.87294 0.98419 0.72688 0.13635 0.20108 0.19185 1.17454 0.81406 0.79370 0.22210 0.89880 0.85109 0.73888 0.15152 0.02121 0.16740 0.51675 0.27562 0.50739 0.24883 0.51076 0.27089 0.51091 0.27209 0.51091 0.27208 0.51076 0.27088 0.50739 0.24885 0.51559 0.23067 0.50906 0.20640 0.47885 0.16728 0.48813 0.17712 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 O N N N C C C C C C C C H H H H H H H H H H H -0.260437 -0.027535 -0.043098 -0.617507 -0.189027 0.319561 -0.693637 -0.693624 -0.485275 0.110767 -0.379708 0.166709 0.207635 0.243780 0.218352 0.217002 0.217009 0.218363 0.243761 0.253741 0.284546 0.353869 0.334752 0.00000 -8.58425310e-01 -1.51008864e+00 3.26863695e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1819 -3.8383 0.0083 4.4151 -67.2081 -72.4259 -72.2303 -8.5430 0.0122 0.0054 3.4133 -1.8045 -1.6089 -8.5430 0.0122 0.0054 24.7123 -8.1800 0.0385 3.8130 -56.4143 0.1372 6.1988 2.1901 0.0415 0.0266 -2559.7953 -418.9227 -244.5463 -208.0908 0.6425 -10.0090 0.1846 0.2186 0.3103 -560.1648 -525.4135 -119.7561 0.1790 0.1247 8.6416 0 -550.2324044 2.842E-9 1.045E-4 2.5377242,-1.3415777,-1.1961465,-6.3515321,0.0090381,0.004012 C01 [X(C8H11N3O1)] -0.8584253 -1.5100886 0.0032686 @ -0.000144893 -0.000353857 0.000005289 0.000249566 0.000162701 -0.000003305 0.000015340 0.000113455 -0.000021595 0.000243449 0.000072227 -0.000010346 0.000141600 0.000115259 0.000001566 -0.000139175 -0.000304486 0.000006831 -0.000043721 -0.000032734 -0.000057286 -0.000044568 -0.000031700 0.000056411 -0.000190231 0.000070331 -0.000002144 0.000212546 -0.000006925 0.000020249 -0.000357643 0.000024184 -0.000005916 0.000057231 0.000177626 -0.000011821 -0.000021265 -0.000043694 0.000000036 -0.000013983 -0.000002408 -0.000000671 0.000058535 0.000025633 0.000005449 -0.000006696 0.000028728 0.000069350 -0.000006466 0.000029257 -0.000069939 0.000057833 0.000025071 -0.000005151 -0.000013724 -0.000003195 0.000000801 0.000014356 -0.000004843 0.000002280 0.000009693 -0.000041863 0.000002716 -0.000001758 0.000019424 0.000018857 -0.000076025 -0.000038191 -0.000001659 154.1051 AuxInfo=1/0/N:7,8,9,11,5,6,10,12,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.1/rA:23O1N2N2NCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s3;s2s10;s1s4s10;s5;s7;s7;s7;s8;s8;s8;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000183153 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:7,8,9,11,5,6,10,12,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.1/rA:23O1N2N2NCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s3;s2s10;s1s4s10;s5;s7;s7;s7;s8;s8;s8;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8341.inp" -scrdir="/scratch/" chk=000183153-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000356 0.000104 0.003254 0.000888 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.403616e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.1024480960 142 332 142 44 44 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 23 23 23 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 0 154.1051 AuxInfo=1/0/N:7,8,9,11,5,6,10,12,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.1/rA:23O1N2N2NCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s3;s2s10;s1s4s10;s5;s7;s7;s7;s8;s8;s8;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.266567 0.000000 3.636071 2.845243 0.000000 2.344846 4.843473 2.706026 0.000000 6.519937 2.474941 3.835859 6.460543 0.000000 5.030118 1.374216 2.439856 4.974918 1.520291 0.000000 7.088727 3.025940 4.767433 7.257004 1.552213 2.521764 0.000000 7.088643 3.026276 4.767135 7.257140 1.552232 2.521743 2.556630 0.000000 4.755685 2.425112 1.360727 4.066748 2.578190 1.422511 3.631843 3.631462 0.000000 2.432271 2.428974 1.370054 2.414563 4.263045 2.742769 5.015594 5.015601 2.326319 0.000000 2.904535 1.362356 2.427677 3.726165 3.721205 2.338406 4.283425 4.283668 2.717895 1.416501 0.000000 1.269719 3.805627 2.473233 1.375502 5.774243 4.254020 6.473721 6.473723 3.709929 1.511366 2.544066 0.000000 7.107419 3.375379 3.984815 6.689633 1.108377 2.138939 2.177135 2.177132 2.625378 4.726249 4.476752 6.213009 0.000000 6.754819 2.728360 5.000073 7.278788 2.189224 2.765262 1.103890 2.820865 4.054180 4.943113 3.956623 6.327084 3.093253 0.000000 8.174720 4.037774 5.761891 8.313566 2.194319 3.482072 1.105048 2.779262 4.544666 6.081360 5.339088 7.554784 2.531505 1.794873 0.000000 7.042783 3.384447 4.638893 7.045366 2.212171 2.796788 1.105379 3.528227 3.591538 4.979112 4.441796 6.368810 2.522263 1.790063 1.790263 0.000000 7.042531 3.384872 4.638312 7.045532 2.212203 2.796706 3.528236 1.105380 3.590845 4.979040 4.442098 6.368723 2.522316 3.844243 3.791418 4.391154 0.000000 8.174666 4.038062 5.761617 8.313666 2.194326 3.482054 2.779315 1.105050 4.544327 6.081366 5.339312 7.554787 2.531441 3.150656 2.543705 3.791415 1.790262 0.000000 6.754861 2.728845 4.999908 7.279070 2.189254 2.765335 2.820802 1.103897 4.053937 4.943254 3.957014 6.327224 3.093267 2.635704 3.150457 3.844225 1.790079 1.794864 0.000000 5.700564 3.418230 2.096216 4.665795 2.816411 2.194682 3.911747 3.911153 1.095229 3.309886 3.813123 4.568124 2.404160 4.576208 4.656572 3.786065 3.785018 4.656013 4.575779 0.000000 2.605381 2.110681 3.410842 4.102319 4.584648 3.327420 4.973090 4.973495 3.811043 2.179812 1.093295 2.756424 5.440386 4.433590 6.001283 5.173351 5.173908 6.001665 4.434169 4.906249 0.000000 3.235250 4.829087 2.245555 1.022702 6.079497 4.673107 6.954277 6.954622 3.548722 2.512088 3.926379 2.068653 6.150548 7.129294 7.966718 6.700766 6.701322 7.966985 7.129781 3.951989 4.535573 0.000000 2.609112 5.782294 3.721193 1.018075 7.474264 5.982659 8.246669 8.246785 5.081703 3.363358 4.593103 2.077230 7.705806 8.232820 9.311360 8.012911 8.013037 9.311445 8.233084 5.646810 4.813258 1.783643 0.000000 C8H11N3O 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 0 154.1051 AuxInfo=1/0/N:7,8,9,11,5,6,10,12,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.1/rA:23O1N2N2NCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s3;s2s10;s1s4s10;s5;s7;s7;s7;s8;s8;s8;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5387436 0.4585377 0.4247495 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= 4465 NPrTT= 22863 LenC2= 4154 LenP2D= 14508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.41D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -549.992420033584 -549.946974179800 0.045445853784 -549.888440162642 0.058534017159 -549.962751149506 -0.074310986864 -550.202139021959 -0.239387872453 -550.222265440216 -0.020126418257 -550.231124913762 -0.008859473546 -550.232140215660 -0.001015301898 -550.232284320709 -0.000144105049 -550.232325401933 -0.000041081224 -550.232328419870 -0.000003017937 -550.232329460480 -0.000001040610 -550.232400621623 -0.000071161144 -550.232400607998 0.000000013626 -550.232400699896 -0.000000091898 -550.232400754592 -0.000000054697 -550.232400769312 -0.000000014719 -550.232400769621 -0.000000000310 -550.232400769649 -0.000000000027 -550.232400769668 -0.000000000020 -550.232400770 20 5.476334334796e+02 -2.614551586016e+03 8.505833036711e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.79D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.20D+02 2.16D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 5.94D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 3.18D-04 2.33D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 4.10D-08 2.04D-05. 6 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.66D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.34D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.091 2.344 106.736 0.002 -0.004 65.124 264.142 14.150 249.358 -0.003 -0.016 96.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.800S 2017-10-16T03:32:38.000+02:00 -18.73940 -14.03842 -14.02760 -14.02254 -10.01268 -9.96849 -9.96780 -9.96200 -9.95890 -9.92441 -9.89095 -9.89093 -0.95142 -0.91996 -0.85519 -0.82924 -0.75382 -0.70734 -0.62764 -0.62134 -0.61526 -0.55655 -0.53019 -0.50325 -0.49194 -0.45066 -0.44310 -0.41655 -0.41057 -0.39566 -0.38668 -0.37679 -0.35124 -0.34986 -0.34108 -0.31642 -0.31253 -0.30290 -0.30158 -0.26699 -0.25567 -0.23328 -0.22362 -0.20241 -0.10861 -0.08564 -0.00634 0.06981 0.07364 0.08729 0.09781 0.10577 0.10997 0.12125 0.12911 0.13111 0.14832 0.15694 0.16057 0.18019 0.18461 0.18591 0.19039 0.20495 0.21335 0.22250 0.22753 0.25236 0.26371 0.26496 0.27021 0.28407 0.28901 0.29353 0.30817 0.32182 0.33536 0.34385 0.35309 0.36023 0.37180 0.38096 0.40024 0.41030 0.42019 0.42418 0.44236 0.46158 0.46639 0.47876 0.50472 0.50475 0.51869 0.53167 0.55547 0.55644 0.60940 0.62473 0.64234 0.67677 0.68175 0.71051 0.75212 0.76068 0.78566 0.80095 0.84657 0.87669 0.90085 0.93528 0.94492 0.95490 0.96052 0.97609 1.02687 1.05974 1.07940 1.09227 1.10476 1.11603 1.13460 1.16708 1.22431 1.23043 1.25596 1.33958 1.39857 1.42907 1.54978 1.67845 22.31276 22.39238 22.53061 22.55323 22.61611 22.62424 22.63767 22.67442 31.44776 31.50597 31.54212 41.54995 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 O N N N C C C C C C C C H H H H H H H H H H H -0.260435 -0.027525 -0.043082 -0.617504 -0.189007 0.319567 -0.693652 -0.693636 -0.485290 0.110756 -0.379723 0.166711 0.207631 0.243781 0.218354 0.217004 0.217010 0.218364 0.243762 0.253744 0.284549 0.353868 0.334753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.260435 -0.027525 -0.043082 0.071117 0.018624 0.319567 -0.014513 -0.014500 -0.231547 0.110756 -0.095173 0.166711 0.00000 8.49390054e-01 1.51519841e+00 -1.05000359e-03 1.59090726e+02 2.34415937e+00 1.06735934e+02 1.69256424e-03 -3.89938907e-03 6.51243970e+01 -5.8000 -1.4283 -0.0008 -0.0004 -0.0001 7.3559 40.2317 64.2637 93.5625 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 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 40.2163 64.2518 93.5553 139.9978 181.9099 211.2773 220.8704 252.9322 277.5996 328.0245 367.3754 409.2074 446.2391 514.6720 536.5543 577.6012 602.8585 628.8586 679.4369 682.9987 717.4550 809.7415 816.9649 888.0819 919.1481 931.7035 960.6029 970.1464 988.7205 1058.1948 1067.3604 1106.3071 1139.7228 1163.7670 1225.1236 1248.0109 1259.6651 1291.9872 1298.9211 1348.1903 1372.1809 1376.5627 1390.3023 1458.6759 1463.0785 1472.0784 1478.0343 1491.4859 1496.1016 1538.9671 1559.4201 1636.3037 2981.6685 2982.6313 2991.4145 3076.4282 3080.5047 3091.1250 3097.1494 3138.0197 3168.8843 3489.3616 3665.7245 3.4421 4.3197 5.8754 3.9499 2.9209 1.1221 2.0640 1.4140 3.4967 3.5964 3.1986 4.7031 3.0739 5.8298 2.7331 3.2642 1.4728 9.0838 3.1770 1.0965 4.7567 5.6869 5.1639 2.6734 1.2244 1.4365 1.5153 1.4049 3.8273 1.7389 1.8867 2.6025 2.9291 2.1901 1.9426 6.4555 3.6234 1.5269 1.3273 2.3361 1.1867 2.1192 1.2124 2.4312 1.0438 1.0499 1.0484 1.5571 2.7644 5.3175 1.3532 5.4800 1.0346 1.0394 1.0797 1.1007 1.0997 1.1010 1.1001 1.0925 1.0934 1.0464 1.1027 0.0033 0.0105 0.0303 0.0456 0.0569 0.0295 0.0593 0.0533 0.1588 0.2280 0.2543 0.4640 0.3606 0.9098 0.4636 0.6416 0.3154 2.1165 0.8641 0.3014 1.4426 2.1970 2.0307 1.2423 0.6095 0.7347 0.8238 0.7791 2.2044 1.1472 1.2664 1.8767 2.2418 1.7476 1.7179 5.9240 3.3875 1.5017 1.3194 2.5017 1.3165 2.3660 1.3808 3.0478 1.3165 1.3405 1.3494 2.0409 3.6457 7.4202 1.9388 8.6449 5.4191 5.4481 5.6925 6.1376 6.1484 6.1981 6.2172 6.3382 6.4693 7.5067 8.7306 2.2943 0.6947 3.6530 7.1751 0.0006 0.0552 4.4572 0.9324 4.0204 3.3777 0.3652 10.5779 5.3402 4.4158 43.4404 10.6999 115.0504 0.3338 2.5721 130.2495 30.9680 1.0957 0.8884 2.4384 0.0078 18.2445 0.0000 3.3858 20.0809 34.2631 1.8243 0.1000 0.6217 13.0281 36.6866 3.1047 55.3872 0.0594 0.0963 94.6553 16.0099 61.0931 11.2307 9.1895 5.1790 2.5282 17.8064 10.3996 17.0237 45.9264 166.0945 277.7044 36.2752 25.0608 24.6794 21.0713 54.1695 2.9706 41.9538 20.1508 0.9721 45.1828 74.1511 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 -0.09 0.08 -0.19 0.09 -0.08 0.19 0.09 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.19 0.07 -0.19 0.23 0.08 -0.20 0.16 0.15 -0.32 0.00 -0.15 0.32 0.00 -0.08 0.20 0.16 -0.07 0.19 0.23 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.08 0.14 0.15 0.08 -0.14 -0.15 0.08 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 0.24 0.14 0.16 -0.08 0.14 0.14 0.22 0.26 0.27 0.09 -0.26 -0.27 0.09 -0.14 -0.14 0.22 -0.14 -0.16 -0.08 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 0.26 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 -0.35 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.01 0.06 -0.01 0.00 0.00 0.24 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