Gaussian 09 GINC-KIMIK2069 CBGUSER 000149709 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.15279999999984 0 1 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17286.inp" -scrdir="/scratch/" chk=000149709.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149709 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 7 7 8 8 9 10 11 12 17 18 11 13 12 14 15 16 17 21 18 22 19 23 20 24 19 20 25 26 1.2551 1.2551 1.255 1.255 1.3424 1.3425 1.3423 1.3424 1.4194 1.4194 1.3987 1.3933 1.3987 1.3932 1.3934 1.3933 1.3935 1.0891 1.3937 1.0891 1.3936 1.0883 1.3935 1.0883 1.3867 1.3867 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 11 1 1 2 3 3 4 5 5 11 5 5 12 6 6 9 6 6 10 9 9 17 10 10 18 11 11 19 12 12 20 7 7 13 8 8 14 15 15 17 16 16 18 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 2 17 17 4 18 18 11 13 13 12 14 14 9 15 15 10 16 16 17 21 21 18 22 22 19 23 23 20 24 24 13 19 19 14 20 20 17 25 25 18 26 26 119.3556 119.3609 121.9845 119.0109 119.0046 121.9894 119.0054 119.0052 120.3203 120.4729 119.2068 120.3199 120.4708 119.2093 120.3225 120.4763 119.2012 120.3208 120.4766 119.2027 121.3125 117.8178 120.8697 121.3125 117.8215 120.866 121.3145 119.8382 118.8472 121.3125 119.8386 118.8489 120.2637 120.2514 119.4848 120.2386 120.2832 119.4781 119.4802 118.1917 122.3281 119.4848 118.1953 122.3198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 9 9 12 12 11 11 1 1 2 2 3 3 4 4 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 7 7 13 13 8 8 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 11 11 12 12 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 13 12 14 9 15 10 16 13 19 13 19 14 20 14 20 6 15 6 15 17 21 17 21 6 16 6 16 18 22 18 22 19 23 19 23 20 24 20 24 7 19 7 19 8 20 8 20 17 25 17 25 18 26 18 26 15 25 15 25 16 26 16 26 0.0099 -179.9992 -0.0147 179.9865 -0.0047 179.9993 0.0 179.9993 179.9052 -0.0098 -0.1045 179.9804 179.9009 -0.0046 -0.114 179.9805 -0.0002 179.9959 -179.9912 0.0048 179.9993 0.0309 -0.0097 -179.9781 0.0099 -179.9894 -179.9913 0.0094 179.9941 0.016 -0.0048 -179.9828 179.9959 -0.0055 -0.0002 179.9984 179.991 -0.0055 -0.0097 179.9937 -179.906 0.0097 0.0614 179.9771 -179.9063 0.0 0.0711 179.9774 0.0001 179.9868 -179.9985 -0.0119 0.0049 179.987 -179.9984 -0.0163 179.9109 -0.0751 -0.0048 -179.9908 179.9062 -0.0751 -0.0001 -179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 8778 NPrTT= 46798 LenC2= 7346 LenP2D= 24696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01434 0.01435 0.01435 0.01990 0.01990 0.02172 0.02175 0.02175 0.02175 0.02175 0.02176 0.02176 0.02181 0.02199 0.02200 0.02210 0.02213 0.02231 0.02231 0.02239 0.02289 0.02454 0.09627 0.11630 0.15816 0.16000 0.16000 0.16000 0.16053 0.20424 0.22438 0.22696 0.23529 0.23603 0.24601 0.24660 0.24975 0.25000 0.25000 0.25000 0.25000 0.25002 0.25584 0.27117 0.34337 0.34478 0.34915 0.35014 0.35043 0.35069 0.35211 0.35623 0.38897 0.42544 0.42687 0.42725 0.45214 0.45538 0.46049 0.46718 0.46729 0.46760 0.47467 0.47742 0.53122 0.54877 0.56135 0.56671 0.73132 0.81395 0.81409 0.81466 RFO step: Lambda=-1.06004248D-06. 1 2 0.00061285 0.00000025 0.00000063 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.43960 2.43485 2.43961 2.43486 2.58950 2.58950 2.58942 2.58943 2.81651 2.81652 2.77095 2.70962 2.77095 2.70962 2.71619 2.71619 2.62441 2.06482 2.62442 2.06482 2.62208 2.06643 2.62208 2.06643 2.71620 2.71621 2.06465 2.06465 2.03267 2.03630 2.17198 2.04948 2.06173 2.17196 2.04949 2.06173 2.12613 2.07156 2.08550 2.12613 2.07156 2.08550 2.12257 2.08076 2.07985 2.12257 2.08076 2.07986 2.06841 2.09101 2.12376 2.06841 2.09101 2.12376 2.10401 2.05288 2.12629 2.10401 2.05288 2.12629 2.07341 2.06141 2.14836 2.07341 2.06141 2.14836 2.08023 2.13340 2.06955 2.08023 2.13340 2.06955 -0.00001 -3.14155 -0.00001 -3.14155 -0.00001 3.14156 -0.00001 3.14156 3.14099 -0.00059 0.00013 -3.14145 3.14082 -0.00076 0.00027 -3.14131 0.00003 -3.14154 3.14157 -0.00001 3.14158 -0.00006 0.00004 3.14158 0.00003 -3.14154 3.14157 -0.00001 3.14158 -0.00007 0.00004 3.14158 -3.14159 0.00003 -0.00002 -3.14159 -3.14159 0.00003 -0.00002 -3.14158 3.14156 -0.00005 0.00002 -3.14159 3.14156 -0.00005 0.00002 3.14159 0.00001 3.14158 3.14157 -0.00003 0.00000 3.14159 3.14157 -0.00003 -3.14158 0.00003 0.00003 -3.14155 -3.14158 0.00002 0.00003 -3.14155 -0.00022 -0.00023 -0.00023 -0.00023 -0.00006 -0.00006 0.00014 0.00014 0.00000 -0.00001 0.00002 0.00006 0.00002 0.00006 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00012 -0.00001 0.00012 -0.00001 -0.00007 -0.00007 0.00004 0.00004 0.00006 -0.00002 0.00020 -0.00007 -0.00013 0.00021 -0.00007 -0.00013 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00002 0.00010 -0.00007 -0.00002 0.00010 -0.00007 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00004 0.00006 -0.00016 0.00010 0.00006 -0.00016 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00003 0.00005 0.00005 -0.00005 -0.00005 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 0.00000 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 0.00000 0.00000 0.00005 0.00009 0.00005 0.00009 -0.00006 -0.00006 0.00001 0.00001 -0.00047 -0.00047 0.00024 -0.00005 0.00024 -0.00005 -0.00007 -0.00007 0.00016 0.00004 0.00016 0.00004 0.00013 0.00000 0.00013 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00004 -0.00011 -0.00001 0.00011 -0.00011 -0.00001 0.00011 0.00001 -0.00010 0.00010 0.00001 -0.00010 0.00010 0.00001 0.00015 -0.00016 0.00001 0.00015 -0.00016 0.00012 0.00002 -0.00014 0.00012 0.00002 -0.00014 -0.00001 0.00036 -0.00035 -0.00001 0.00036 -0.00035 0.00010 0.00021 -0.00030 0.00010 0.00021 -0.00030 0.00025 -0.00052 0.00027 0.00025 -0.00052 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00030 -0.00033 -0.00035 0.00044 0.00043 -0.00047 -0.00048 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00037 -0.00041 -0.00038 -0.00041 -0.00012 -0.00012 0.00017 0.00017 0.00023 0.00022 -0.00031 0.00008 -0.00030 0.00008 0.00006 0.00006 -0.00003 0.00010 -0.00003 0.00010 0.00015 -0.00004 0.00015 -0.00004 -0.00024 -0.00024 0.00008 0.00008 0.00022 0.00012 0.00081 -0.00022 -0.00059 0.00082 -0.00023 -0.00059 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00013 0.00011 0.00002 -0.00013 0.00011 0.00002 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 -0.00006 0.00030 -0.00024 -0.00006 0.00030 -0.00024 -0.00024 0.00024 0.00000 -0.00024 0.00024 0.00000 0.00002 -0.00056 0.00054 0.00002 -0.00056 0.00054 0.00001 -0.00007 0.00001 -0.00006 0.00001 0.00004 0.00001 0.00004 0.00008 0.00009 0.00006 0.00007 0.00010 0.00011 0.00005 0.00005 -0.00002 -0.00005 0.00005 0.00003 0.00001 0.00007 -0.00006 -0.00001 -0.00002 -0.00005 0.00005 0.00003 0.00001 0.00007 -0.00006 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00006 0.00005 0.00000 -0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00032 -0.00032 -0.00033 -0.00032 -0.00018 -0.00018 0.00019 0.00019 -0.00024 -0.00025 -0.00006 0.00003 -0.00006 0.00003 -0.00001 -0.00001 0.00013 0.00014 0.00013 0.00014 0.00028 -0.00004 0.00028 -0.00004 -0.00026 -0.00026 0.00011 0.00011 0.00023 0.00009 0.00070 -0.00023 -0.00047 0.00071 -0.00024 -0.00048 -0.00004 -0.00008 0.00012 -0.00004 -0.00008 0.00012 -0.00012 0.00026 -0.00014 -0.00012 0.00026 -0.00014 0.00013 0.00012 -0.00025 0.00013 0.00012 -0.00025 -0.00007 0.00066 -0.00059 -0.00007 0.00066 -0.00059 -0.00014 0.00045 -0.00031 -0.00014 0.00044 -0.00030 0.00027 -0.00108 0.00081 0.00027 -0.00108 0.00081 0.00001 -0.00007 0.00001 -0.00006 0.00001 0.00004 0.00001 0.00004 0.00039 0.00039 -0.00028 -0.00028 0.00055 0.00054 -0.00042 -0.00043 -0.00002 -0.00005 0.00005 0.00002 0.00001 0.00007 -0.00006 -0.00001 -0.00002 -0.00005 0.00005 0.00002 0.00001 0.00007 -0.00007 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00006 0.00006 0.00000 0.00000 0.00006 0.00007 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 2.43928 2.43453 2.43928 2.43454 2.58932 2.58932 2.58961 2.58961 2.81627 2.81627 2.77089 2.70965 2.77089 2.70965 2.71618 2.71618 2.62455 2.06496 2.62455 2.06496 2.62236 2.06638 2.62236 2.06638 2.71594 2.71594 2.06477 2.06477 2.03290 2.03639 2.17268 2.04925 2.06126 2.17268 2.04925 2.06126 2.12609 2.07148 2.08562 2.12609 2.07148 2.08562 2.12245 2.08102 2.07971 2.12245 2.08102 2.07971 2.06854 2.09113 2.12351 2.06854 2.09113 2.12351 2.10394 2.05355 2.12570 2.10394 2.05355 2.12570 2.07327 2.06186 2.14806 2.07327 2.06186 2.14806 2.08050 2.13232 2.07036 2.08050 2.13232 2.07036 0.00000 3.14157 0.00000 3.14157 0.00000 -3.14159 0.00000 -3.14159 3.14138 -0.00020 -0.00015 3.14146 3.14137 -0.00021 -0.00016 3.14145 0.00000 3.14159 -3.14157 0.00002 3.14159 0.00000 -0.00003 3.14157 0.00000 3.14159 -3.14157 0.00002 3.14159 0.00000 -0.00003 3.14157 -3.14159 -0.00001 0.00001 -3.14159 -3.14159 -0.00001 0.00001 -3.14159 -3.14157 0.00001 0.00002 -3.14159 -3.14157 0.00001 0.00002 -3.14159 -0.00003 3.14157 3.14158 -0.00002 -0.00003 3.14157 3.14158 -0.00002 -3.14159 0.00000 0.00002 -3.14158 -3.14159 0.00000 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000068 0.002793 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011585e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 7 7 8 8 9 10 11 12 17 18 11 13 12 14 15 16 17 21 18 22 19 23 20 24 19 20 25 26 1.291 1.2885 1.291 1.2885 1.3703 1.3703 1.3703 1.3703 1.4904 1.4904 1.4663 1.4339 1.4663 1.4339 1.4373 1.4373 1.3888 1.0927 1.3888 1.0927 1.3875 1.0935 1.3875 1.0935 1.4374 1.4374 1.0926 1.0926 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 11 1 1 2 3 3 4 5 5 11 5 5 12 6 6 9 6 6 10 9 9 17 10 10 18 11 11 19 12 12 20 7 7 13 8 8 14 15 15 17 16 16 18 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 2 17 17 4 18 18 11 13 13 12 14 14 9 15 15 10 16 16 17 21 21 18 22 22 19 23 23 20 24 24 13 19 19 14 20 20 17 25 25 18 26 26 116.4634 116.6715 124.4452 117.4266 118.1282 124.4444 117.4271 118.1286 121.8181 118.6916 119.4903 121.8181 118.6915 119.4903 121.6144 119.2186 119.1669 121.6144 119.2186 119.1669 118.5114 119.8061 121.6824 118.5114 119.8061 121.6825 120.5507 117.6216 121.8276 120.5508 117.6216 121.8276 118.7977 118.1101 123.0922 118.7975 118.1103 123.0922 119.1884 122.235 118.5766 119.1884 122.2349 118.5767 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 9 9 12 12 11 11 1 1 2 2 3 3 4 4 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 7 7 13 13 8 8 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 10 10 11 11 12 12 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 11 13 12 14 9 15 10 16 13 19 13 19 14 20 14 20 6 15 6 15 17 21 17 21 6 16 6 16 18 22 18 22 19 23 19 23 20 24 20 24 7 19 7 19 8 20 8 20 17 25 17 25 18 26 18 26 15 25 15 25 16 26 16 -0.0006 180.0024 -0.0008 180.0022 -0.0008 -180.002 -0.0006 -180.0019 179.9653 -0.0338 0.0073 180.0082 179.9557 -0.0433 0.0154 180.0164 0.0015 180.0027 -180.0015 -0.0003 179.9991 -0.0036 0.0021 179.9994 0.0015 180.0028 -180.0016 -0.0003 179.9992 -0.0037 0.0022 179.9993 -179.9998 0.0016 -0.0009 -179.9996 -179.9997 0.0018 -0.0009 -179.9994 -180.0019 -0.0027 0.0009 -180.0 -180.002 -0.003 0.001 -180.0 0.0004 179.9995 179.999 -0.0019 0.0002 179.9997 179.9987 -0.0019 -179.9994 0.0015 0.0015 -179.9976 -179.9992 0.0013 0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195281 0.000000 11.785801 10.846527 0.000000 10.846059 9.572800 2.195151 0.000000 5.924467 4.956640 5.924206 4.955893 0.000000 6.270909 6.264035 6.271114 6.263641 2.754100 0.000000 1.255072 1.255099 10.726159 9.681870 4.814304 5.561986 0.000000 10.726107 9.682327 1.254954 1.255010 4.814005 5.561999 9.628100 0.000000 4.734688 4.125539 7.051933 6.260889 1.342421 2.377819 3.723581 6.014693 0.000000 7.052128 6.261648 4.734497 4.124931 1.342472 2.377829 6.014979 3.723344 2.317600 0.000000 4.956165 4.946798 7.202620 6.830062 2.377868 1.342335 4.219670 6.333850 1.398700 2.706908 0.000000 7.202617 6.830671 4.956276 4.946420 2.377906 1.342371 6.334005 4.219646 2.706926 1.398700 2.317500 0.000000 3.570837 2.732389 8.290376 7.275256 2.375001 3.638316 2.439378 7.188961 1.393344 3.598631 2.408261 4.099760 0.000000 8.290505 7.275963 3.570601 2.731912 2.374901 3.638229 7.189161 2.439182 3.598476 1.393208 4.099608 2.408175 4.749900 0.000000 4.121002 4.707325 8.542118 8.223429 3.638370 2.375001 3.704192 7.710685 2.408225 4.099780 1.393382 3.598574 2.758400 5.492738 0.000000 8.542018 8.224000 4.121419 4.707276 3.638391 2.375001 7.710778 3.704427 4.099760 2.408210 3.598533 1.393344 5.492852 2.758400 4.750000 0.000000 2.306083 2.306032 9.481192 8.602723 3.652639 4.142549 1.419449 8.432402 2.429307 4.746904 2.800248 4.946947 1.393533 6.002285 2.401466 6.312992 0.000000 9.481390 8.603548 2.305912 2.305958 3.652695 4.142573 8.432709 1.419442 4.746904 2.429308 4.946930 2.800236 6.002441 1.393669 6.313017 2.401481 7.176200 0.000000 2.728584 3.564278 9.592923 9.021936 4.142623 3.652676 2.433323 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13269 0.85886 0.98755 0.92065 1.02319 1.25843 1.03425 0.24416 0.36959 0.35728 1.13268 0.85887 0.98740 0.92119 1.38364 0.89627 1.03654 0.44093 0.17085 0.35579 1.13269 0.85886 0.98753 0.92061 1.02316 1.25858 1.03424 0.24406 0.36966 0.35725 1.13268 0.85887 0.98739 0.92115 1.38362 0.89633 1.03658 0.44088 0.17085 0.35579 1.15968 0.83026 0.88622 0.75860 0.94473 1.20188 0.79792 -0.18413 0.29901 0.25412 1.15967 0.83027 0.88511 0.75649 0.94288 1.19690 0.80924 -0.17817 0.27030 0.25932 1.15951 0.83051 0.89718 0.58330 1.00999 0.97993 0.98532 0.14012 0.08222 0.30481 1.15951 0.83051 0.89719 0.58316 1.01001 0.97999 0.98535 0.14010 0.08226 0.30478 1.17422 0.81380 0.77204 0.30218 0.92065 0.93582 0.79972 -0.09217 0.04879 0.21203 1.17422 0.81380 0.77204 0.30208 0.92068 0.93583 0.79974 -0.09217 0.04871 0.21203 1.17425 0.81378 0.77662 0.30529 0.92785 0.93586 0.78314 -0.08303 0.13849 0.20144 1.17425 0.81378 0.77662 0.30529 0.92783 0.93586 0.78315 -0.08308 0.13848 0.20144 1.17433 0.81387 0.75695 0.60714 0.91990 0.98952 0.72304 0.13945 0.20908 0.17597 1.17433 0.81387 0.75696 0.60723 0.91991 0.98953 0.72301 0.13949 0.20906 0.17598 1.17434 0.81395 0.75534 0.57111 0.91880 0.96868 0.74708 -0.03215 0.16653 0.21281 1.17434 0.81395 0.75534 0.57109 0.91881 0.96869 0.74711 -0.03218 0.16652 0.21279 1.17428 0.81391 0.77273 0.30007 0.85179 0.93330 0.84264 -0.12485 -0.23048 0.22123 1.17428 0.81391 0.77272 0.30018 0.85178 0.93328 0.84263 -0.12481 -0.23042 0.22125 1.17434 0.81400 0.75661 0.56013 0.97489 0.92314 0.73725 0.17875 0.07460 0.20934 1.17434 0.81400 0.75661 0.56002 0.97489 0.92314 0.73728 0.17881 0.07459 0.20932 0.50402 0.17057 0.50402 0.17055 0.51229 0.20893 0.51228 0.20892 0.50865 0.18755 0.50865 0.18757 -0.0010 4.6267 0.0000 4.6267 -158.9845 -116.4423 -110.3258 -0.0032 0.0355 0.0003 -30.4003 12.1419 18.2584 -0.0032 0.0355 0.0003 -0.0496 29.6879 0.0031 -0.0026 127.9032 0.0094 -0.0017 -7.4777 0.0008 0.0079 -10749.2349 -1194.5581 -106.7880 -0.0244 1.4452 -0.0266 0.0008 -0.0574 0.0023 -1684.7058 -1335.6357 -222.5175 -0.0063 0.0097 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282207 0.000000 11.940065 11.018527 0.000000 11.018524 9.731893 2.282205 0.000000 6.014515 5.028236 6.014525 5.028243 0.000000 6.354531 6.411071 6.354550 6.411082 2.907077 0.000000 1.290983 1.288468 10.884419 9.841878 4.891301 5.679224 0.000000 10.884410 9.841873 1.290986 1.288471 4.891302 5.679230 9.782512 0.000000 4.805023 4.201373 7.135056 6.350366 1.370305 2.476739 3.791499 6.096636 0.000000 7.135043 6.350359 4.805036 4.201383 1.370305 2.476739 6.096633 3.791502 2.330023 0.000000 5.020007 5.062031 7.283662 6.951590 2.479226 1.370264 4.309306 6.433395 1.466325 2.754097 0.000000 7.283646 6.951581 5.020024 5.062040 2.479225 1.370265 6.433391 4.309311 2.754097 1.466324 2.332571 0.000000 3.628809 2.768056 8.413026 7.390429 2.412536 3.766578 2.478772 7.303752 1.433868 3.646683 2.505220 4.186973 0.000000 8.413015 7.390423 3.628818 2.768065 2.412536 3.766579 7.303751 2.478773 3.646684 1.433869 4.186974 2.505219 4.824984 0.000000 4.152249 4.819917 8.664804 8.388851 3.768531 2.422071 3.783123 7.854831 2.504075 4.190103 1.437346 3.655803 2.872692 5.623565 0.000000 8.664787 8.388841 4.152269 4.819928 3.768531 2.422072 7.854826 3.783130 4.190104 2.504073 3.655802 1.437346 5.623564 2.872691 4.843979 0.000000 2.379197 2.385844 9.560965 8.693962 3.668267 4.189302 1.490434 8.513377 2.426056 4.756000 2.819174 4.969892 1.388781 6.048210 2.436499 6.381620 0.000000 9.560953 8.693956 2.379210 2.385854 3.668268 4.189303 8.513375 1.490438 4.756001 2.426057 4.969893 2.819174 6.048211 1.388781 6.381621 2.436500 7.181813 0.000000 2.765000 3.671641 9.699581 9.161448 4.228717 3.690634 2.511199 8.782008 2.858536 5.003870 2.453312 4.785883 2.484847 6.411198 1.387545 6.082087 1.437354 7.352315 0.000000 9.699566 9.161440 2.765020 3.671653 4.228717 3.690635 8.782005 2.511207 5.003870 2.858536 4.785883 2.453312 6.411198 2.484847 6.082087 1.387545 7.352314 1.437354 7.239194 0.000000 3.986230 2.455666 8.580320 7.285967 2.647076 4.661179 2.706906 7.391013 2.192580 4.009161 3.497411 4.848728 1.092655 4.952104 3.965322 6.256600 2.171768 6.280254 3.478857 6.863301 0.000000 8.580310 7.285961 3.986235 2.455673 2.647074 4.661179 7.391010 2.706906 4.009159 2.192579 4.848727 3.497409 4.952101 1.092655 6.256599 3.965321 6.280252 2.171769 6.863299 3.478858 4.835129 0.000000 4.832721 5.800809 8.972814 8.957408 4.644511 2.623058 4.681331 8.291131 3.482710 4.825230 2.172357 3.985590 3.965855 6.230950 1.093506 4.937956 3.445691 6.800840 2.172871 6.274924 5.058510 6.980960 0.000000 8.972795 8.957397 4.832743 5.800820 4.644510 2.623059 8.291126 4.681337 4.825231 3.482708 3.985589 2.172357 6.230949 3.965854 4.937955 1.093505 6.800839 3.445691 6.274924 2.172870 6.980961 5.058509 4.786902 0.000000 2.397185 3.966644 10.739644 10.249862 5.319473 4.594446 2.685794 9.849032 3.949714 6.081662 3.459640 5.777446 3.449025 7.495495 2.176285 7.014073 2.182210 8.407207 1.092567 8.224321 4.349010 7.955731 2.546995 7.101007 0.000000 10.739627 10.249853 2.397210 3.966658 5.319472 4.594445 9.849028 2.685804 6.081662 3.949713 5.777444 3.459639 7.495494 3.449026 7.014072 2.176284 8.407205 2.182212 8.224320 1.092567 7.955733 4.349012 7.101005 2.546992 9.178611 0.000000 1.0788818 0.1402662 0.1241282 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 46798 LenC2= 7278 LenP2D= 24412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -978.909929954789 -979.075047689863 -0.165117735075 -979.332020851976 -0.256973162112 -979.253484195954 0.078536656022 -979.334912676033 -0.081428480079 -979.375394509133 -0.040481833100 -979.376562138330 -0.001167629197 -979.376859020675 -0.000296882345 -979.376939903307 -0.000080882631 -979.376953289397 -0.000013386090 -979.376730500662 0.000222788735 -979.376725736446 0.000004764217 -979.376731093834 -0.000005357388 -979.376731048636 0.000000045198 -979.376731131828 -0.000000083192 -979.376731132768 -0.000000000940 -979.376731132791 -0.000000000024 -979.376731132970 -0.000000000178 -979.376731132985 -0.000000000015 -979.376731132991 -0.000000000005 -979.376731133 20 9.770027239560e+02 -5.074879668244e+03 1.724915274997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79547311e-04 1.82026697e+00 -5.34354236e-08 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.037967161 0.034123399 -0.000069360 -0.008652109 -0.049057710 0.000015682 -0.038123308 0.034191347 0.000070422 0.008662713 -0.049170039 -0.000010597 -0.000013098 -0.042174955 -0.000014626 -0.000017021 0.040853902 0.000001066 0.005403810 -0.008466120 0.000082407 -0.005307608 -0.008365738 -0.000096789 -0.005620092 -0.016693089 0.000053749 0.005719502 -0.016658546 -0.000028846 -0.010220804 0.023368006 -0.000003678 0.010272550 0.023362394 -0.000000250 0.024743110 -0.031036659 -0.000007708 -0.024893169 -0.031010119 -0.000005409 0.033312752 0.018312330 0.000022888 -0.033283967 0.018338716 -0.000035643 -0.039476130 -0.012185830 -0.000070261 0.039643483 -0.012277128 0.000087173 -0.004749450 0.044574432 -0.000001254 0.004633542 0.044507064 0.000007537 0.002049723 -0.003275335 0.000007236 -0.002049128 -0.003273527 -0.000001173 -0.003449065 0.003377890 -0.000000644 0.003446710 0.003377336 0.000001032 0.006112092 -0.002377418 0.000000974 -0.006112197 -0.002364602 -0.000003931 0.049170039 0.019421487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.412019623728 -979.412374824875 -0.000355201147 -979.412377644357 -0.000002819482 -979.412373932898 0.000003711458 -979.412377955638 -0.000004022739 -979.412303641675 0.000074313963 -979.412303896704 -0.000000255029 -979.412303747609 0.000000149094 -979.412303908461 -0.000000160851 -979.412303960504 -0.000000052043 -979.412303964705 -0.000000004201 -979.412303965175 -0.000000000470 -979.412303965260 -0.000000000085 -979.412303965230 0.000000000030 -979.412303965 14 9.752153968352e+02 -5.016496267758e+03 1.697030529236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822659 -18.822658 -18.822034 -18.822033 -14.232940 -14.232938 -14.062713 -14.058669 -10.008275 -10.008270 -10.003000 -10.002994 -10.001664 -10.001657 -9.969510 -9.969504 -9.967086 -9.967084 -9.960564 -9.960560 -1.132066 -1.132052 -0.977233 -0.977229 -0.950581 -0.886507 -0.849471 -0.830922 -0.773151 -0.748018 -0.743253 -0.705141 -0.679691 -0.629559 -0.619727 -0.602097 -0.583022 -0.542804 -0.535936 -0.509273 -0.503518 -0.500615 -0.490984 -0.490707 -0.477830 -0.465496 -0.455635 -0.441544 -0.440270 -0.439341 -0.435592 -0.428364 -0.394085 -0.384671 -0.383895 -0.367152 -0.360856 -0.339716 -0.294706 -0.292513 -0.289727 -0.289585 -0.284707 -0.277700 -0.277370 -0.260568 -0.259553 -0.254233 -0.242734 -0.178831 -0.161746 -0.140507 -0.097169 -0.078898 -0.069227 -0.030198 0.031512 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1.530740 1.539853 1.726557 1.747265 22.202031 22.299495 22.496292 22.511510 22.523684 22.526456 22.586815 22.599799 22.655958 22.657158 22.714179 22.715734 31.313584 31.326233 31.511010 31.523315 41.426032 41.428864 41.533275 41.541794 29.116654 29.116675 29.116646 29.116668 22.046650 22.046823 22.045159 22.045199 15.954164 15.954662 15.953056 15.953724 15.952961 15.953694 15.952207 15.952812 15.954117 15.954364 15.953536 15.953973 2.499909 2.500327 2.819285 2.819287 1.773264 2.071744 1.586268 1.673953 1.860867 1.686053 1.829293 1.815198 1.993405 2.078914 1.837631 1.474697 1.660635 1.751976 2.135888 1.792236 2.292203 1.643227 1.692527 1.705282 1.610428 2.205726 2.440962 1.095746 1.282349 1.646709 1.510228 1.571427 1.725188 1.440463 1.087655 1.487777 1.367439 1.266594 1.555638 1.956871 2.454813 1.727979 1.737456 2.386801 2.394496 2.554640 2.593422 1.452610 1.966469 1.975829 2.410966 2.351459 1.646596 1.813488 1.614305 1.999823 2.916054 2.787332 1.934276 1.719545 2.129700 1.884326 1.864585 1.521497 1.522099 1.801291 1.979178 2.164769 2.190101 2.247721 2.083952 2.725387 1.422115 1.612564 1.967725 2.157312 1.259170 2.758663 1.284281 1.117780 2.481683 2.232723 1.189254 1.369574 2.625676 1.586968 1.389272 1.912499 1.348016 1.829966 2.082844 1.958538 1.483970 1.629077 1.552967 1.964922 2.649713 1.449992 1.858418 1.899740 1.733838 2.507410 1.507264 2.755581 2.426212 1.498998 2.314196 1.988753 1.384513 2.617835 2.471929 2.055446 2.047060 2.350714 2.019480 2.590695 1.496279 2.373018 2.473724 2.513531 2.438147 3.594680 2.122419 2.165682 2.627146 2.857811 3.062997 1.972625 2.382612 2.598311 2.626131 1.978448 2.030154 2.324151 2.141538 2.307223 2.264836 2.264119 2.274532 2.397560 2.221992 2.486477 2.332335 2.786929 2.584944 2.582607 2.833079 2.841476 2.603189 2.860227 2.580695 3.001968 2.764699 3.070413 2.944482 2.603519 2.933361 2.864113 2.610115 2.658204 2.740377 2.681624 3.962597 3.980611 2.926971 3.044679 4.240006 4.192112 4.815021 4.783188 5.357735 5.354757 57.413121 57.415683 57.415824 57.415675 57.401959 57.402013 57.395246 57.402530 57.399821 57.399955 57.383306 57.382416 80.067265 80.066665 80.066339 80.065542 105.851728 105.851413 105.838459 105.837613 9.752153968351D+02 PT1501.600S 2017-07-28T08:03:17.000+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 24 25 26 O O O O N N N N C C C C C C C C C C C C H H H H H H -0.186651 -0.184152 -0.186624 -0.184128 0.051700 0.068001 0.027118 0.027152 0.112918 0.113039 0.026305 0.026374 -0.509252 -0.509375 -0.296497 -0.296472 0.445382 0.445215 -0.403053 -0.402999 0.325405 0.325430 0.278781 0.278795 0.303808 0.303779 0.00000 -14.23294 -14.06271 -14.05867 -10.00828 -10.00827 -10.00300 -10.00299 -10.00166 -10.00166 -9.96951 -9.96950 -9.96709 -9.96708 -9.96056 -9.96056 -1.13207 -1.13205 -0.97723 -0.97723 -0.95058 -0.88651 -0.84947 -0.83092 -0.77315 -0.74802 -0.74325 -0.70514 -0.67969 -0.62956 -0.61973 -0.60210 -0.58302 -0.54280 -0.53594 -0.50927 -0.50352 -0.50061 -0.49098 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0.88240 0.88765 0.91219 0.93177 0.94451 0.96006 0.97538 0.99821 1.02848 1.03589 1.04440 1.04650 1.07626 1.14731 1.18153 1.19713 1.27658 1.28591 1.31225 1.36559 1.40075 1.41911 1.45979 1.49131 1.53074 1.53985 1.72656 1.74726 22.20203 22.29950 22.49629 22.51151 22.52368 22.52646 22.58681 22.59980 22.65596 22.65716 22.71418 22.71573 31.31358 31.32623 31.51101 31.52332 41.42603 41.42886 41.53327 41.54179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82266 -18.82266 -18.82203 -18.82203 -14.23294 -14.23294 -14.06271 -14.05867 -10.00828 -10.00827 -10.00300 -10.00299 -10.00166 -10.00166 -9.96951 -9.96950 -9.96709 -9.96708 -9.96056 -9.96056 -1.13207 -1.13205 -0.97723 -0.97723 -0.95058 -0.88651 -0.84947 -0.83092 -0.77315 -0.74802 -0.74325 -0.70514 -0.67969 -0.62956 -0.61973 -0.60210 -0.58302 -0.54280 -0.53594 -0.50927 -0.50352 -0.50061 -0.49098 -0.49071 -0.47783 -0.46550 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13277 0.85880 0.99320 0.93046 1.03212 1.21822 1.03169 0.26441 0.36537 0.36663 1.13277 0.85880 0.99354 0.92944 1.37528 0.87287 1.03464 0.44758 0.17835 0.36397 1.13277 0.85880 0.99320 0.93046 1.03212 1.21823 1.03169 0.26441 0.36537 0.36663 1.13277 0.85880 0.99354 0.92944 1.37528 0.87286 1.03464 0.44758 0.17835 0.36397 1.15984 0.83012 0.89471 0.79728 0.92898 1.16775 0.79616 -0.12865 0.27519 0.26396 1.15982 0.83015 0.89255 0.79431 0.92719 1.16444 0.80753 -0.12837 0.25615 0.26985 1.15966 0.83046 0.89478 0.64660 0.98877 0.95722 0.96249 0.14974 0.07502 0.31114 1.15966 0.83046 0.89478 0.64660 0.98876 0.95721 0.96248 0.14974 0.07503 0.31114 1.17436 0.81388 0.76713 0.39373 0.90078 0.90473 0.78233 -0.07696 0.01668 0.22041 1.17436 0.81388 0.76713 0.39373 0.90078 0.90473 0.78233 -0.07696 0.01668 0.22041 1.17439 0.81388 0.77120 0.39225 0.90833 0.90302 0.76675 -0.07806 0.09390 0.21118 1.17439 0.81388 0.77120 0.39225 0.90833 0.90302 0.76675 -0.07806 0.09390 0.21118 1.17438 0.81391 0.75705 0.61268 0.90861 0.98116 0.72423 0.14312 0.18088 0.18559 1.17438 0.81391 0.75705 0.61268 0.90861 0.98116 0.72423 0.14312 0.18088 0.18559 1.17439 0.81399 0.75592 0.57620 0.90743 0.96148 0.74407 -0.01622 0.15594 0.21798 1.17439 0.81399 0.75592 0.57620 0.90743 0.96148 0.74407 -0.01622 0.15594 0.21798 1.17442 0.81394 0.77084 0.37593 0.82328 0.91234 0.82864 -0.12073 -0.22680 0.22853 1.17442 0.81394 0.77084 0.37593 0.82327 0.91233 0.82864 -0.12073 -0.22680 0.22853 1.17439 0.81404 0.75725 0.56980 0.97533 0.89978 0.73633 0.15402 0.05960 0.21465 1.17439 0.81404 0.75725 0.56980 0.97533 0.89978 0.73633 0.15402 0.05960 0.21465 0.50069 0.17675 0.50069 0.17675 0.50890 0.21295 0.50890 0.21295 0.50464 0.19756 0.50464 0.19756 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N N C C C C C C C C C C C C H H H H H H -0.193676 -0.187233 -0.193677 -0.187233 0.014670 0.026376 0.024116 0.024114 0.102928 0.102926 0.043177 0.043179 -0.481611 -0.481612 -0.291172 -0.291172 0.419609 0.419613 -0.355177 -0.355178 0.322560 0.322560 0.278151 0.278151 0.297805 0.297805 0.00000 2.54646956e-05 1.74420173e+00 -1.42678069e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 4.4333 -0.0004 4.4333 -158.7325 -115.6705 -111.8100 -0.0002 0.0093 0.0004 -29.9948 13.0672 16.9276 -0.0002 0.0093 0.0004 0.0054 28.4676 0.0017 0.0006 125.0611 -0.0115 0.0006 -7.9429 -0.0004 0.0037 -10992.6049 -1254.8079 -109.6961 -0.0069 0.1269 -0.0015 0.0069 -0.1701 0.0058 -1731.4582 -1384.2822 -235.6328 0.0137 -0.0600 -0.0003 0 -979.412304 5.267E-9 1.202E-4 -22.3003954,9.7151117,12.5852837,-0.0001277,0.0069182,0.0002857 C01 [X(C12H6N4O4)] 0.0000255 1.7442017 -0.0001427 @ -0.000248070 -0.000029706 0.000033598 -0.000131170 0.000229695 0.000032307 0.000252390 -0.000028847 -0.000047453 0.000133691 0.000233272 -0.000046267 0.000000028 0.000079425 0.000000107 -0.000000549 0.000095292 -0.000000185 0.000362733 -0.000226471 -0.000094241 -0.000366460 -0.000228749 0.000133699 -0.000081121 -0.000008806 -0.000010468 0.000080438 -0.000009876 0.000011545 0.000090527 -0.000058694 -0.000001418 -0.000089793 -0.000057775 0.000001472 -0.000041380 -0.000014151 0.000010144 0.000041757 -0.000013520 -0.000011934 -0.000124406 0.000158130 0.000002044 0.000124347 0.000158125 -0.000001557 0.000103378 0.000108196 0.000022838 -0.000105236 0.000106591 -0.000032527 0.000060984 -0.000320231 0.000002315 -0.000061352 -0.000320907 -0.000004464 0.000030326 -0.000051428 -0.000000417 -0.000030517 -0.000051615 0.000000315 0.000082819 -0.000008673 -0.000000998 -0.000082806 -0.000008613 0.000001209 -0.000019808 0.000134666 0.000000147 0.000019252 0.000134668 0.000000188 264.15279999999984 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000149709 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H6N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.15279999999984 0 1 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20678.inp" -scrdir="/scratch/" chk=000149709-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 000149709 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000120 0.003200 0.000943 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.373836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.8380218915 212 504 212 69 69 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282208 0.000000 11.940066 11.018527 0.000000 11.018524 9.731893 2.282204 0.000000 6.014515 5.028236 6.014526 5.028243 0.000000 6.354531 6.411071 6.354550 6.411082 2.907078 0.000000 1.290984 1.288468 10.884419 9.841878 4.891300 5.679225 0.000000 10.884410 9.841873 1.290987 1.288471 4.891302 5.679230 9.782512 0.000000 4.805023 4.201373 7.135056 6.350367 1.370305 2.476740 3.791498 6.096636 0.000000 7.135043 6.350359 4.805036 4.201382 1.370305 2.476739 6.096633 3.791502 2.330023 0.000000 5.020007 5.062030 7.283662 6.951590 2.479225 1.370265 4.309306 6.433395 1.466325 2.754097 0.000000 7.283646 6.951580 5.020025 5.062041 2.479226 1.370265 6.433391 4.309311 2.754097 1.466325 2.332571 0.000000 3.628809 2.768056 8.413026 7.390429 2.412536 3.766579 2.478772 7.303752 1.433868 3.646684 2.505220 4.186973 0.000000 8.413016 7.390423 3.628817 2.768064 2.412537 3.766579 7.303751 2.478773 3.646684 1.433869 4.186974 2.505220 4.824985 0.000000 4.152249 4.819917 8.664805 8.388851 3.768532 2.422072 3.783123 7.854831 2.504075 4.190104 1.437347 3.655803 2.872692 5.623566 0.000000 8.664787 8.388841 4.152270 4.819928 3.768531 2.422071 7.854826 3.783130 4.190103 2.504073 3.655802 1.437345 5.623564 2.872691 4.843979 0.000000 2.379198 2.385843 9.560965 8.693962 3.668267 4.189302 1.490433 8.513377 2.426056 4.756000 2.819174 4.969893 1.388781 6.048211 2.436499 6.381620 0.000000 9.560953 8.693956 2.379210 2.385854 3.668268 4.189303 8.513376 1.490437 4.756001 2.426057 4.969893 2.819175 6.048211 1.388780 6.381622 2.436500 7.181814 0.000000 2.765000 3.671640 9.699581 9.161447 4.228717 3.690634 2.511199 8.782008 2.858536 5.003870 2.453311 4.785882 2.484847 6.411198 1.387545 6.082086 1.437353 7.352315 0.000000 9.699567 9.161440 2.765020 3.671652 4.228718 3.690635 8.782005 2.511206 5.003871 2.858537 4.785883 2.453312 6.411199 2.484847 6.082088 1.387546 7.352315 1.437354 7.239194 0.000000 3.986230 2.455665 8.580321 7.285968 2.647076 4.661180 2.706905 7.391013 2.192580 4.009161 3.497410 4.848728 1.092655 4.952104 3.965321 6.256600 2.171768 6.280255 3.478856 6.863301 0.000000 8.580311 7.285961 3.986235 2.455673 2.647075 4.661179 7.391011 2.706906 4.009160 2.192580 4.848727 3.497410 4.952102 1.092656 6.256600 3.965321 6.280252 2.171769 6.863299 3.478858 4.835130 0.000000 4.832721 5.800808 8.972814 8.957408 4.644511 2.623059 4.681330 8.291131 3.482709 4.825231 2.172358 3.985590 3.965855 6.230950 1.093505 4.937956 3.445691 6.800841 2.172871 6.274925 5.058509 6.980961 0.000000 8.972795 8.957397 4.832743 5.800819 4.644510 2.623058 8.291126 4.681337 4.825231 3.482709 3.985590 2.172357 6.230949 3.965854 4.937956 1.093505 6.800840 3.445692 6.274924 2.172870 6.980961 5.058509 4.786902 0.000000 2.397185 3.966644 10.739644 10.249862 5.319473 4.594446 2.685794 9.849032 3.949713 6.081662 3.459640 5.777445 3.449025 7.495495 2.176285 7.014073 2.182210 8.407207 1.092568 8.224322 4.349010 7.955732 2.546994 7.101007 0.000000 10.739627 10.249853 2.397210 3.966657 5.319473 4.594445 9.849028 2.685804 6.081662 3.949713 5.777444 3.459639 7.495494 3.449025 7.014072 2.176284 8.407206 2.182212 8.224320 1.092566 7.955733 4.349012 7.101005 2.546992 9.178611 0.000000 C12H6N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:19,20,15,16,13,14,17,18,11,12,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s7s13;s8s14;s15s17;s16s18;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0788819 0.1402662 0.1241282 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= 8778 NPrTT= 46798 LenC2= 7278 LenP2D= 24412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -978.912308899741 -979.082406418838 -0.170097519097 -979.366391822266 -0.283985403428 -979.330735682969 0.035656139297 -979.317331968962 0.013403714007 -979.410219482308 -0.092887513346 -979.412057975200 -0.001838492892 -979.412355730284 -0.000297755085 -979.412375920015 -0.000020189731 -979.412379724588 -0.000003804573 -979.412303543420 0.000076181168 -979.412302159110 0.000001384311 -979.412303889799 -0.000001730690 -979.412303562091 0.000000327709 -979.412303959078 -0.000000396987 -979.412303965064 -0.000000005986 -979.412303965153 -0.000000000089 -979.412303965187 -0.000000000034 -979.412303965235 -0.000000000048 -979.412303965 19 9.752153965461e+02 -5.016496231142e+03 1.697030508739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734029. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.22D-14 1.23D-09 XBig12= 1.71D+03 2.33D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.22D-14 1.23D-09 XBig12= 1.06D+03 7.95D+00. 78 vectors produced by pass 2 Test12= 1.22D-14 1.23D-09 XBig12= 3.22D+00 2.58D-01. 78 vectors produced by pass 3 Test12= 1.22D-14 1.23D-09 XBig12= 3.09D-03 6.97D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.23D-09 XBig12= 1.27D-06 1.34D-04. 26 vectors produced by pass 5 Test12= 1.22D-14 1.23D-09 XBig12= 2.92D-10 1.80D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.23D-09 XBig12= 5.60D-14 3.06D-08. 2 vectors produced by pass 7 Test12= 1.22D-14 1.23D-09 XBig12= 2.54D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 419 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.466 0.000 178.834 0.009 0.001 61.925 879.306 0.000 526.665 0.009 0.001 94.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1549.200S 2017-07-28T08:10:09.000+02:00 -18.82266 -18.82266 -18.82203 -18.82203 -14.23294 -14.23294 -14.06271 -14.05867 -10.00828 -10.00827 -10.00300 -10.00299 -10.00166 -10.00166 -9.96951 -9.96950 -9.96709 -9.96708 -9.96056 -9.96056 -1.13207 -1.13205 -0.97723 -0.97723 -0.95058 -0.88651 -0.84947 -0.83092 -0.77315 -0.74802 -0.74325 -0.70514 -0.67969 -0.62956 -0.61973 -0.60210 -0.58302 -0.54280 -0.53594 -0.50927 -0.50352 -0.50061 -0.49098 -0.49071 -0.47783 -0.46550 -0.45563 -0.44154 -0.44027 -0.43934 -0.43559 -0.42836 -0.39408 -0.38467 -0.38389 -0.36715 -0.36086 -0.33972 -0.29471 -0.29251 -0.28973 -0.28959 -0.28471 -0.27770 -0.27737 -0.26057 -0.25955 -0.25423 -0.24273 -0.17883 -0.16175 -0.14051 -0.09717 -0.07890 -0.06923 -0.03020 0.03151 0.03402 0.04483 0.08417 0.08540 0.08640 0.10358 0.10900 0.11620 0.11777 0.12535 0.12929 0.13426 0.14521 0.14980 0.16859 0.18186 0.18549 0.18569 0.21028 0.21282 0.23187 0.23286 0.24644 0.24768 0.26363 0.27003 0.27280 0.27319 0.28021 0.28433 0.29255 0.29301 0.29650 0.30239 0.30975 0.32321 0.33013 0.33920 0.34337 0.34878 0.35089 0.35776 0.36006 0.37468 0.38599 0.38602 0.38843 0.40096 0.40917 0.41984 0.42774 0.43202 0.44692 0.45759 0.46898 0.47572 0.49921 0.51211 0.51318 0.52306 0.53270 0.54433 0.54812 0.55295 0.57165 0.57303 0.58589 0.58707 0.59496 0.63531 0.64186 0.64450 0.65200 0.66039 0.67535 0.68128 0.68381 0.69397 0.71583 0.72142 0.73492 0.74355 0.79811 0.79900 0.83034 0.86346 0.86814 0.88240 0.88765 0.91219 0.93177 0.94451 0.96006 0.97538 0.99821 1.02848 1.03589 1.04440 1.04650 1.07626 1.14731 1.18153 1.19713 1.27658 1.28591 1.31225 1.36559 1.40075 1.41911 1.45979 1.49131 1.53074 1.53985 1.72656 1.74726 22.20203 22.29950 22.49629 22.51151 22.52368 22.52646 22.58681 22.59980 22.65596 22.65716 22.71418 22.71573 31.31358 31.32623 31.51101 31.52332 41.42603 41.42886 41.53327 41.54179 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N N C C C C C C C C C C C C H H H H H H -0.193676 -0.187232 -0.193677 -0.187234 0.014670 0.026376 0.024116 0.024114 0.102928 0.102927 0.043177 0.043179 -0.481611 -0.481612 -0.291173 -0.291172 0.419609 0.419614 -0.355176 -0.355178 0.322560 0.322560 0.278151 0.278151 0.297805 0.297805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N C C C C C C C C C C C C -0.193676 -0.187232 -0.193677 -0.187234 0.014670 0.026376 0.024116 0.024114 0.102928 0.102927 0.043177 0.043179 -0.159051 -0.159053 -0.013021 -0.013021 0.419609 0.419614 -0.057371 -0.057373 0.00000 -2.41314578e-05 1.74420435e+00 1.43405845e-04 3.97465941e+02 -4.39373418e-05 1.78833891e+02 8.55744200e-03 6.64644376e-04 6.19254927e+01 -6.2989 -3.4443 -0.0002 0.0006 0.0006 4.3960 42.8646 47.1129 66.3152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8645 47.1113 66.3007 73.5075 105.5741 156.7227 172.4327 187.7600 250.0384 287.1154 293.2780 322.7053 349.1886 405.4444 426.5456 486.7814 490.2357 503.8418 514.0374 524.5358 533.0487 554.8006 582.3535 605.4606 630.5718 690.7567 705.9883 707.1677 726.7381 756.8537 759.7900 794.9318 805.4127 834.2456 860.5442 864.1188 909.4198 945.9118 949.3154 955.2343 1004.6896 1004.7841 1054.7330 1060.1470 1120.0001 1135.7204 1200.1369 1206.4386 1215.1673 1228.4063 1245.7799 1246.3911 1276.7317 1319.6226 1360.6835 1376.3106 1381.2991 1404.8177 1436.7757 1450.6173 1472.8919 1499.8600 1538.2000 1556.2447 1600.9174 1635.1128 3169.2355 3169.4551 3188.4157 3188.6768 3192.7386 3192.8437 12.7125 12.7874 8.9181 6.7810 12.7756 5.3551 7.3283 10.5155 11.4187 7.8751 5.7455 6.9786 10.4095 4.1081 9.1086 2.9295 5.2510 7.0328 7.7778 5.5588 5.4077 9.2998 5.3449 9.9111 8.3971 8.2720 6.4670 5.1804 7.8102 12.6216 3.3609 7.2821 2.4306 4.9574 1.6229 2.0960 5.8892 1.5419 1.5288 4.2122 1.3174 1.3223 2.0770 2.5648 1.4881 1.3330 3.7347 9.0912 2.1981 3.8151 1.7807 9.1824 2.8359 2.3718 3.5377 12.2489 9.6091 5.8483 3.8062 6.3547 3.8683 9.7931 8.7894 9.1000 6.9137 7.5733 1.0896 1.0897 1.0931 1.0932 1.0971 1.0971 0.0138 0.0167 0.0231 0.0216 0.0839 0.0775 0.1284 0.2184 0.4206 0.3825 0.2912 0.4282 0.7478 0.3979 0.9764 0.4090 0.7435 1.0519 1.2109 0.9011 0.9053 1.6866 1.0680 2.1406 1.9672 2.3255 1.8991 1.5264 2.4303 4.2598 1.1431 2.7112 0.9290 2.0328 0.7081 0.9221 2.8697 0.8129 0.8117 2.2645 0.7835 0.7866 1.3614 1.6984 1.0998 1.0130 3.1693 7.7961 1.9124 3.3919 1.6283 8.4046 2.7236 2.4334 3.8591 13.6704 10.8022 6.8002 4.6293 7.8786 4.9444 12.9799 12.2528 12.9852 10.4399 11.9297 6.4480 6.4494 6.5473 6.5489 6.5888 6.5896 0.8631 0.0000 0.0016 0.0000 1.7646 0.0000 10.6782 0.3851 0.2234 6.9360 0.0000 1.0977 0.5806 7.8234 0.3682 0.0000 0.2311 7.3076 0.2754 0.0000 1.3213 11.8792 0.1846 0.3295 0.0036 8.7619 0.0000 53.5746 1.2833 109.2935 0.0000 2.6515 10.8979 8.5519 0.0000 73.8727 2.1797 47.6657 0.0000 3.9498 0.3847 0.0001 3.4112 61.9182 0.7451 32.2337 508.9291 46.3561 193.3370 7.3819 7.2394 15.1464 1.6331 0.0943 4.0113 184.7528 17.4447 0.0253 14.2558 43.4642 0.0522 17.9777 15.4296 0.7223 84.0815 0.0032 9.3479 0.4736 0.1276 13.8045 5.2781 3.3291 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.51 0.00 0.00 -0.07 0.00 0.00 0.51 0.00 0.00 -0.07 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.34 0.00 0.00 0.49 0.00 0.00 0.34 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 0.34 0.00 0.00 -0.16 0.00 0.00 0.34 0.00 0.00 -0.32 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.38 0.00 0.00 -0.38 0.00 0.00 0.34 0.00 0.00 -0.34 0.04 -0.33 0.00 0.35 -0.16 0.00 -0.04 -0.33 0.00 -0.35 -0.16 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.14 -0.16 0.00 -0.14 -0.16 0.00 0.02 0.18 0.00 -0.02 0.18 0.00 -0.01 0.17 0.00 0.01 0.17 0.00 0.08 0.11 0.00 -0.08 0.11 0.00 -0.06 0.10 0.00 0.06 0.10 0.00 0.04 0.02 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 0.03 0.02 0.00 0.16 0.11 0.00 -0.16 0.11 0.00 -0.14 0.10 0.00 0.14 0.10 0.00 -0.05 -0.02 0.00 0.05 -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.37 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 -0.47 -0.09 -0.23 0.00 0.34 0.01 0.00 -0.09 0.23 0.00 0.34 -0.01 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.05 0.01 0.00 0.05 -0.01 0.00 -0.07 0.11 0.00 -0.07 -0.11 0.00 -0.03 0.10 0.00 -0.03 -0.10 0.00 -0.08 0.18 0.00 -0.08 -0.18 0.00 -0.01 0.15 0.00 -0.01 -0.15 0.00 -0.07 0.20 0.00 -0.07 -0.20 0.00 -0.06 0.20 0.00 -0.06 -0.20 0.00 -0.13 0.19 0.00 -0.13 -0.19 0.00 0.03 0.15 0.00 0.03 -0.15 0.00 -0.04 0.23 0.00 -0.04 -0.23 0.00 0.25 0.12 0.00 0.29 0.11 0.00 -0.25 0.12 0.00 -0.29 0.11 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.24 0.10 0.00 -0.24 0.10 0.00 0.05 -0.14 0.00 -0.05 -0.14 0.00 0.05 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