Gaussian 09 GINC-KIMIK2131 CBGUSER 000052780 EM64L-G09RevD.01 18-May-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 208.12929999999994 0 1 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23924.inp" -scrdir="/scratch/" chk=000052780.chk nprocshared=8 mem=31GB #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 000052780 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 14 16 8 12 25 15 26 6 11 13 13 16 8 17 18 8 9 10 12 19 14 20 16 21 15 22 15 23 24 1.2479 1.3623 0.973 1.3622 0.9727 1.4638 1.3538 1.3547 1.3146 1.3724 1.5354 1.0953 1.0953 1.4543 1.3948 1.395 1.3947 1.0874 1.3948 1.0853 1.3751 1.081 1.3949 1.0815 1.3948 1.0867 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 6 6 11 13 4 4 4 8 8 17 8 8 9 1 1 6 7 7 12 7 7 14 4 4 16 2 2 9 4 4 5 10 10 15 3 3 12 5 5 11 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 11 13 13 16 8 17 18 17 18 18 9 10 10 6 7 7 12 19 19 14 20 20 16 21 21 9 15 15 5 22 22 15 23 23 12 14 14 11 24 24 108.3235 109.012 125.5792 125.5122 108.9087 104.7588 113.6733 106.5798 106.5934 109.8766 109.8766 110.1341 120.0202 119.9826 119.9973 119.5435 120.7158 119.7407 120.0033 121.0501 118.9466 119.9986 122.5286 117.4728 104.1063 123.4479 132.4457 119.4591 120.5402 120.0007 111.0638 123.3361 125.6 119.9982 119.2671 120.7347 120.5574 119.4407 120.0018 111.1624 121.294 127.5436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 11 11 11 13 13 13 6 6 13 13 6 6 11 11 16 16 13 13 4 4 17 17 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 4 4 21 21 2 2 9 9 10 10 23 23 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 12 12 15 15 6 6 6 6 6 6 11 11 11 11 13 13 13 13 13 13 16 16 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 9 15 12 14 8 17 18 8 17 18 16 21 16 21 5 22 5 22 4 22 11 24 1 7 1 7 1 7 1 6 1 6 12 19 12 19 14 20 14 20 2 15 2 15 15 23 15 23 5 24 5 24 3 14 3 14 3 12 3 12 -179.9872 0.0085 -179.9883 -0.0291 -89.9999 31.1895 148.8013 89.9891 -148.8215 -31.2097 179.9814 0.0818 -0.0092 -179.9088 179.9924 -0.0895 -0.017 179.9011 0.0353 -179.8806 -0.0417 179.9466 -0.1673 179.9085 -119.4953 60.5805 119.1779 -60.7462 0.0679 179.9912 -179.9214 0.0019 -179.9987 0.0046 -0.0094 179.994 179.994 0.0009 0.0047 -179.9884 -179.9996 0.0047 -0.0029 -179.9986 0.0048 -179.9889 179.9982 0.0045 0.0316 -179.9558 179.918 -0.0693 -0.0319 -179.9909 179.9637 0.0048 -179.9689 -0.0095 0.0247 179.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 6786 NPrTT= 35346 LenC2= 5943 LenP2D= 20116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.92D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00180 0.00655 0.00972 0.01919 0.02132 0.02149 0.02157 0.02158 0.02158 0.02160 0.02164 0.02166 0.02188 0.02191 0.02253 0.02316 0.02407 0.03340 0.04425 0.04727 0.05071 0.06367 0.10045 0.13253 0.14911 0.15974 0.16000 0.16008 0.16029 0.16128 0.16530 0.17252 0.21249 0.22244 0.22900 0.23630 0.24234 0.24659 0.24838 0.25032 0.25086 0.25277 0.26969 0.28630 0.29555 0.34102 0.34179 0.35139 0.35220 0.35379 0.35854 0.35913 0.36107 0.36554 0.38004 0.42430 0.42721 0.43571 0.45533 0.46517 0.46650 0.47432 0.49798 0.50674 0.52711 0.52731 0.52931 0.54152 0.55569 0.62627 0.84973 RFO step: Lambda=-1.07857417D-08. 1 2 3 0.00168182 0.00000161 0.00000000 0.00000096 0.00000012 0.00000012 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 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 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 2.38194 2.63302 1.87750 2.65734 1.86542 2.75420 2.64919 2.64173 2.54171 2.65815 2.93297 2.09388 2.08941 2.82783 2.68935 2.68758 2.64671 2.06695 2.66615 2.06690 2.63750 2.05279 2.69435 2.05627 2.66042 2.07260 2.05471 1.90998 1.96698 2.21502 2.20397 1.86414 1.83529 1.98985 1.92137 1.88978 1.89282 1.90207 1.86381 2.05296 2.14257 2.08765 2.10825 2.12905 2.04582 2.09946 2.08541 2.09831 2.09994 2.11476 2.06849 1.84613 2.13232 2.30405 2.09957 2.09819 2.08543 1.94996 2.13910 2.19413 2.08417 2.09995 2.09906 1.98571 2.18776 2.10972 1.92922 2.11390 2.24004 -3.14111 0.00074 3.13956 -0.00201 -1.18948 0.94203 2.97362 1.93958 -2.21210 -0.18051 3.13901 0.03278 0.00797 -3.09826 -3.13974 0.00598 -0.00861 3.13710 0.00540 -3.14048 -0.00013 3.13369 0.05482 -3.09882 -2.09231 1.03723 2.16809 -0.98555 -0.00635 -3.13574 3.13517 0.00579 -3.14143 -0.00083 0.00023 3.14082 -3.14151 -0.00053 0.00001 3.14099 3.14150 -0.00035 0.00091 -3.14094 -0.00012 3.14100 -3.14112 0.00000 -0.00500 -3.13810 3.09630 -0.03680 0.00000 3.14158 -3.14133 0.00025 3.14156 -0.00001 0.00045 -3.14113 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00007 -0.00004 0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00004 -0.00005 -0.00002 0.00006 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00009 -0.00010 0.00001 -0.00001 0.00004 0.00001 -0.00007 -0.00015 0.00016 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00007 0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00006 0.00006 0.00124 0.00109 0.00106 0.00134 0.00120 0.00116 0.00018 0.00022 0.00009 0.00013 -0.00014 0.00002 -0.00005 0.00011 -0.00001 -0.00018 0.00007 -0.00005 0.00081 0.00066 0.00087 0.00072 0.00087 0.00072 -0.00068 -0.00052 -0.00077 -0.00062 -0.00007 -0.00004 0.00003 0.00006 0.00012 0.00004 0.00002 -0.00006 -0.00003 -0.00004 -0.00006 -0.00007 -0.00005 -0.00005 0.00003 0.00002 -0.00010 0.00003 -0.00014 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00004 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00122 0.00124 0.00125 0.00163 0.00165 0.00165 0.00017 0.00035 -0.00017 0.00001 -0.00019 -0.00027 0.00015 0.00007 -0.00006 0.00002 -0.00005 -0.00001 0.00065 0.00058 0.00060 0.00053 0.00061 0.00055 -0.00029 -0.00022 -0.00030 -0.00023 0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00014 0.00010 -0.00006 -0.00010 0.00005 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00003 -0.00003 0.00009 0.00004 -0.00002 -0.00004 0.00006 -0.00003 -0.00005 -0.00004 0.00008 0.00003 0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00000 0.00005 0.00012 -0.00017 0.00005 0.00001 0.00008 0.00004 -0.00010 -0.00016 0.00014 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00005 -0.00008 0.00001 -0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00009 0.00006 0.00002 -0.00006 0.00005 0.00001 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00005 0.00004 0.00004 -0.00008 0.00001 0.00000 0.00007 0.00010 0.00246 0.00233 0.00230 0.00297 0.00285 0.00282 0.00035 0.00057 -0.00008 0.00014 -0.00033 -0.00025 0.00009 0.00018 -0.00007 -0.00016 0.00002 -0.00007 0.00146 0.00123 0.00147 0.00125 0.00149 0.00126 -0.00097 -0.00074 -0.00107 -0.00084 -0.00003 -0.00003 0.00007 0.00006 0.00011 0.00003 0.00001 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 0.00001 0.00000 0.00004 0.00013 -0.00021 -0.00012 0.00006 0.00003 0.00005 0.00002 0.00002 0.00005 0.00003 0.00006 2.38198 2.63302 1.87749 2.65729 1.86544 2.75422 2.64915 2.64182 2.54175 2.65813 2.93292 2.09394 2.08938 2.82778 2.68931 2.68766 2.64674 2.06696 2.66609 2.06690 2.63752 2.05277 2.69433 2.05628 2.66047 2.07261 2.05471 1.90999 1.96702 2.21514 2.20380 1.86419 1.83530 1.98993 1.92142 1.88968 1.89265 1.90221 1.86381 2.05298 2.14260 2.08761 2.10827 2.12903 2.04581 2.09949 2.08547 2.09823 2.09994 2.11472 2.06853 1.84610 2.13238 2.30401 2.09948 2.09825 2.08545 1.94989 2.13915 2.19414 2.08422 2.09998 2.09899 1.98573 2.18779 2.10966 1.92926 2.11394 2.23996 -3.14111 0.00074 3.13963 -0.00192 -1.18702 0.94437 2.97592 1.94255 -2.20925 -0.17770 3.13936 0.03335 0.00789 -3.09812 -3.14007 0.00573 -0.00852 3.13728 0.00533 -3.14063 -0.00011 3.13362 0.05628 -3.09759 -2.09084 1.03847 2.16958 -0.98429 -0.00732 -3.13649 3.13410 0.00494 -3.14146 -0.00087 0.00029 3.14089 -3.14140 -0.00050 0.00002 3.14093 3.14141 -0.00043 0.00082 -3.14102 -0.00018 3.14093 -3.14111 0.00000 -0.00496 -3.13797 3.09610 -0.03692 0.00006 -3.14158 -3.14128 0.00027 3.14158 0.00004 0.00047 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.007859 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 14 16 8 12 25 15 26 6 11 13 13 16 8 17 18 8 9 10 12 19 14 20 16 21 15 22 15 23 24 1.2605 1.3933 0.9935 1.4062 0.9871 1.4575 1.4019 1.3979 1.345 1.4066 1.5521 1.108 1.1057 1.4964 1.4231 1.4222 1.4006 1.0938 1.4109 1.0938 1.3957 1.0863 1.4258 1.0881 1.4078 1.0968 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 15 6 6 11 13 4 4 4 8 8 17 8 8 9 1 1 6 7 7 12 7 7 14 4 4 16 2 2 9 4 4 5 10 10 15 3 3 12 5 5 11 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 11 13 13 16 8 17 18 17 18 18 9 10 10 6 7 7 12 19 19 14 20 20 16 21 21 9 15 15 5 22 22 15 23 23 12 14 14 11 24 24 109.434 112.6994 126.911 126.2783 106.8076 105.1542 114.0103 110.0866 108.2764 108.4503 108.9806 106.7885 117.6259 122.7604 119.6137 120.7939 121.9856 117.2167 120.2902 119.4853 120.2244 120.3175 121.1666 118.5159 105.7755 122.1729 132.0123 120.2965 120.2174 119.4861 111.7242 122.5612 125.7141 119.4144 120.3181 120.2675 113.7726 125.3494 120.878 110.5361 121.1175 128.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 26 26 11 11 11 13 13 13 6 6 13 13 6 6 11 11 16 16 13 13 4 4 17 17 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 4 4 21 21 2 2 9 9 10 10 23 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 15 15 6 6 6 6 6 6 11 11 11 11 13 13 13 13 13 13 16 16 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 9 15 12 14 8 17 18 8 17 18 16 21 16 21 5 22 5 22 4 22 11 24 1 7 1 7 1 7 1 6 1 6 12 19 12 19 14 20 14 20 2 15 2 15 15 23 15 23 5 24 5 24 3 14 3 14 3 12 3 -179.9726 0.0426 179.8837 -0.1154 -68.152 53.9745 170.3758 111.1298 -126.7437 -10.3425 179.8519 1.8781 0.4567 -177.517 -179.8937 0.3427 -0.4936 179.7428 0.3093 -179.9361 -0.0072 179.5472 3.1411 -177.5494 -119.8808 59.4288 124.2225 -56.4679 -0.3641 -179.6648 179.6322 0.3315 -179.9907 -0.0476 0.0129 179.956 -179.9955 -0.0305 0.0007 179.9657 179.995 -0.0201 0.0523 -179.9628 -0.0067 179.966 -179.9727 0.0 -0.2863 -179.8 177.4051 -2.1085 -0.0001 -180.0009 -179.985 0.0141 179.9983 -0.0007 0.0257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.030973 0.000000 6.337463 2.779626 0.000000 2.750299 7.359304 7.909466 0.000000 4.230221 9.154972 9.947724 2.200782 0.000000 2.409179 6.218940 6.502856 1.463803 3.607875 0.000000 2.350798 3.655292 4.151791 3.856073 5.851865 2.586098 0.000000 1.247891 4.848966 5.606108 2.510972 4.440596 1.535388 1.454324 0.000000 2.792826 2.381146 3.663800 4.978524 6.818612 3.866065 1.394840 2.467878 0.000000 3.602929 4.151922 3.655092 4.368813 6.468886 2.915783 1.394967 2.467520 2.416010 0.000000 3.391724 8.091289 8.742916 1.353760 2.266526 2.506258 4.717288 3.378573 5.749927 5.268690 0.000000 4.186451 1.362266 2.394400 6.238375 8.145063 5.001762 2.415873 3.746739 1.394724 2.789697 7.026661 0.000000 3.389612 8.091769 8.744109 1.354721 1.314559 2.506351 4.717891 3.378421 5.750237 5.269949 2.203763 7.027364 0.000000 4.765320 3.663885 2.380948 5.763613 7.854705 4.309729 2.416012 3.746583 2.789712 1.394823 6.638739 2.415990 6.640182 0.000000 4.998077 2.394278 1.362169 6.567685 8.599080 5.179917 2.789665 4.243989 2.415870 2.415905 7.408098 1.394872 7.409307 1.394848 0.000000 4.208181 9.147519 9.941735 2.151997 1.372407 3.581366 5.837592 4.419980 6.806937 6.456601 1.375136 8.136229 2.128559 7.845581 8.591166 0.000000 3.115552 6.451424 6.462271 2.063325 4.220232 1.095266 2.879335 2.168073 4.193018 2.891662 2.628842 5.190572 3.296818 4.209905 5.197417 3.893598 0.000000 3.113821 6.452314 6.463975 2.063504 3.876788 1.095271 2.880476 2.168076 4.193727 2.893854 3.296441 5.191741 2.628583 4.212104 5.199207 4.160343 1.795853 0.000000 2.510852 2.601573 4.534949 5.090495 6.711871 4.230803 2.166237 2.703232 1.087380 3.408418 5.762819 2.143758 5.762580 3.876960 3.394093 6.699576 4.679288 4.679381 0.000000 3.969541 5.236508 4.505274 3.993107 6.088665 2.553549 2.179911 2.727204 3.415830 1.085309 4.898265 3.874247 4.899731 2.126065 3.381709 6.075196 2.351548 2.354253 4.330546 0.000000 3.640647 7.973292 8.560163 2.148165 3.328255 2.816111 4.722036 3.547280 5.715358 5.212267 1.081049 6.920987 3.236318 6.511840 7.264273 2.250831 2.550797 3.753353 5.770373 4.869388 0.000000 3.635216 7.971893 8.559854 2.148286 2.133730 2.814108 4.720712 3.544781 5.713619 5.212073 3.236077 6.919896 1.081471 6.511987 7.264013 3.182721 3.751759 2.548198 5.767868 4.869635 4.221804 0.000000 5.714768 4.552210 2.631869 6.370118 8.464381 4.908533 3.395828 4.612582 3.876347 2.146740 7.240089 3.405673 7.241762 1.086699 2.162368 8.456307 4.678054 4.680467 4.963634 2.426817 7.089685 7.090287 0.000000 5.083162 10.023943 10.893571 3.208112 2.142574 4.604171 6.801875 5.389626 7.718125 7.442848 2.206441 9.055380 3.156035 8.822036 9.546199 1.080258 4.807630 5.221062 7.547485 7.062839 2.763623 4.171823 9.431224 0.000000 5.918505 0.972965 2.261661 8.126887 9.984742 6.908322 4.322255 5.622257 3.180069 4.557794 8.881429 1.906781 8.882105 3.781000 2.393112 9.978460 7.068857 7.069957 3.545928 5.616946 8.731087 8.729982 4.497098 10.870409 0.000000 6.852581 3.737726 0.972692 8.134584 10.209453 6.687134 4.556847 5.987552 4.330174 3.772046 8.982395 3.193931 8.983825 2.382981 1.914392 10.203797 6.555536 6.557498 5.288927 4.438191 8.786865 8.786981 2.204519 11.166768 3.228733 0.000000 1.8911862 0.2111618 0.1979408 -9.99909 -9.99866 -9.99015 -9.96414 -9.93695 -9.93318 -9.93292 -9.93240 -9.92473 -9.91647 -9.89606 -1.03992 -1.00628 -0.97405 -0.95360 -0.82143 -0.81696 -0.73150 -0.71357 -0.69769 -0.66914 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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 -18.83756 -18.81019 -18.76302 -14.05401 -13.96745 -9.99909 -9.99866 -9.99015 -9.96414 -9.93695 -9.93318 -9.93292 -9.93240 -9.92473 -9.91647 -9.89606 -1.03992 -1.00628 -0.97405 -0.95360 -0.82143 -0.81696 -0.73150 -0.71357 -0.69769 -0.66914 -0.62893 -0.59119 -0.56456 -0.54542 -0.54320 -0.51593 -0.49762 -0.48209 -0.47318 -0.44644 -0.43250 -0.42004 -0.41853 -0.40649 -0.39203 -0.38831 -0.37830 -0.37091 -0.35810 -0.35180 -0.34886 -0.34625 -0.34400 -0.32437 -0.31025 -0.24337 -0.23984 -0.21636 -0.21467 -0.19886 -0.19719 -0.10412 -0.05789 -0.00691 -0.00591 -0.00115 0.03842 0.04592 0.06770 0.06852 0.09627 0.10166 0.11719 0.12154 0.12714 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85914 0.97666 0.86457 1.32788 1.09749 0.94713 0.41556 0.22647 0.33963 1.13225 0.85947 0.94865 0.88698 1.01597 1.15456 1.31123 0.19843 0.38300 0.51590 1.13219 0.85957 0.94072 0.88349 1.08847 1.08930 1.31705 0.31459 0.28792 0.52262 1.15916 0.83104 0.84154 0.62262 0.99262 1.11813 1.01305 0.07616 0.36166 0.03162 1.15975 0.83038 0.88977 0.72778 1.05540 0.88450 0.99834 0.17153 0.28198 0.06062 1.17422 0.81414 0.73043 0.69632 0.78774 0.92108 0.97291 0.05585 0.14078 0.20520 1.17426 0.81384 0.75459 0.40782 0.91520 0.92942 0.81330 -0.09718 -0.33311 0.23663 1.17456 0.81374 0.79269 0.31904 0.93774 0.87181 0.68519 0.03942 0.06911 0.18138 1.17429 0.81398 0.74990 0.56298 0.90758 0.97355 0.76535 0.13251 0.19576 0.20635 1.17431 0.81398 0.74921 0.55760 0.93182 0.94058 0.77059 0.05453 0.11228 0.24154 1.17426 0.81430 0.76037 0.40811 0.89103 0.86837 0.88948 0.04315 0.24345 0.11771 1.17431 0.81394 0.77292 0.27137 0.90961 0.83915 0.84195 -0.02901 0.01650 0.20217 1.17427 0.81432 0.77521 0.39225 0.86013 0.86138 0.91076 0.13090 0.21428 0.10774 1.17427 0.81407 0.74340 0.53462 0.92970 0.91914 0.81207 0.11022 0.11141 0.27072 1.17430 0.81396 0.77304 0.26553 0.78145 0.96592 0.84370 0.02343 -0.02067 0.20555 1.17431 0.81425 0.76258 0.47128 0.94041 0.84162 0.85289 0.16756 0.23789 0.08082 0.51280 0.23627 0.51273 0.23604 0.50635 0.18463 0.52275 0.22778 0.51415 0.22470 0.51672 0.22847 0.51789 0.25510 0.51885 0.22927 0.48569 0.13214 0.48536 0.13467 7.7371 -6.5316 1.3388 10.2136 -102.3808 -90.3978 -90.4936 -6.6845 -8.8281 0.9070 -7.9568 4.0263 3.9305 -6.6845 -8.8281 0.9070 264.8554 -24.9873 0.1381 35.7301 -54.8849 51.9097 -11.1443 1.9439 -1.1639 -5.0713 -6133.4242 -601.6735 -223.9794 -182.9658 -309.1998 -95.0151 -0.3284 -0.5579 -0.0175 -999.3897 -1043.0721 -152.8838 32.0469 3.4574 13.1023 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 0 208.12929999999994 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092553 0.000000 6.416435 2.695156 0.000000 2.802224 7.444603 8.035096 0.000000 4.503819 9.431594 10.179924 2.270512 0.000000 2.449645 6.296897 6.637602 1.457459 3.672241 0.000000 2.413777 3.724752 4.221326 3.884529 6.021709 2.602427 0.000000 1.260469 4.920291 5.714494 2.524668 4.607009 1.552060 1.496423 0.000000 2.830521 2.423208 3.670637 5.022263 7.045747 3.897484 1.423141 2.497921 0.000000 3.706371 4.225770 3.760100 4.431444 6.604776 2.981569 1.422206 2.562270 2.459334 0.000000 3.154278 8.025627 8.849531 1.401890 2.303042 2.558059 4.685274 3.267114 5.655185 5.384051 0.000000 4.230884 1.393335 2.372068 6.293392 8.364166 5.051319 2.449007 3.794613 1.400578 2.832478 6.978316 0.000000 3.765134 8.411512 8.977579 1.397945 1.345014 2.547467 4.906154 3.596672 6.020384 5.379424 2.247869 7.275981 0.000000 4.870921 3.733513 2.500031 5.842045 8.005685 4.392255 2.457434 3.847104 2.837710 1.410865 6.770097 2.464789 6.764244 0.000000 5.071616 2.444156 1.406204 6.631712 8.780451 5.242846 2.820201 4.315756 2.441377 2.433831 7.453174 1.425789 7.589900 1.407834 0.000000 4.179602 9.212361 10.104567 2.230960 1.406630 3.653797 5.898251 4.432470 6.843590 6.596791 1.395706 8.196326 2.185599 8.001210 8.700234 0.000000 3.146994 6.491715 6.567801 2.112150 4.292892 1.108034 2.854138 2.173743 4.187804 2.908631 2.854707 5.201327 3.295345 4.247388 5.216950 4.070453 0.000000 3.174437 6.486263 6.541728 2.087438 3.945395 1.105666 2.840154 2.178916 4.184360 2.870079 3.417788 5.189770 2.639795 4.210250 5.191704 4.283689 1.777064 0.000000 2.491188 2.666582 4.539514 5.098132 6.945204 4.222995 2.180372 2.681556 1.093783 3.447923 5.552896 2.168014 6.063087 3.931461 3.437694 6.661871 4.644231 4.652696 0.000000 4.069832 5.319339 4.650535 4.046154 6.161834 2.619726 2.197510 2.816536 3.459292 1.093756 5.085179 3.926113 4.912919 2.158761 3.416506 6.237375 2.377489 2.321598 4.363511 0.000000 3.098306 7.695355 8.591672 2.183366 3.369741 2.866390 4.567937 3.272229 5.419931 5.319765 1.086289 6.707639 3.283440 6.636471 7.229099 2.271011 2.887216 3.898176 5.284635 5.131178 0.000000 4.225351 8.467328 8.857505 2.185326 2.168356 2.857632 5.008454 3.894632 6.145824 5.322718 3.287944 7.306245 1.088133 6.637103 7.511766 3.245885 3.673030 2.504874 6.287540 4.806752 4.276985 0.000000 5.843935 4.619080 2.781401 6.477812 8.607821 5.024902 3.453089 4.739337 3.934464 2.180759 7.455496 3.458612 7.337257 1.096773 2.177487 8.664587 4.754631 4.709991 5.028225 2.486721 7.355170 7.133186 0.000000 4.981939 10.029148 11.039733 3.295065 2.177533 4.686232 6.841733 5.370944 7.707659 7.592251 2.239013 9.074902 3.217437 8.987049 9.641489 1.087305 5.022242 5.362334 7.438595 7.256778 2.797840 4.238773 9.666711 0.000000 6.006274 0.993529 2.158657 8.236195 10.269800 7.012922 4.410876 5.721399 3.242435 4.646149 8.868316 1.962057 9.200272 3.861791 2.459251 10.080083 7.134276 7.123706 3.630492 5.717695 8.534385 9.201515 4.569640 10.920410 0.000000 7.064005 3.681410 0.987140 8.414998 10.570101 6.977731 4.747204 6.236731 4.432774 4.006008 9.287601 3.238348 9.328496 2.612482 2.005790 10.543089 6.819862 6.787992 5.379726 4.729260 9.058995 9.152321 2.479253 11.504397 3.115604 0.000000 1.8489939 0.2045278 0.1904930 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= 173 173 173 173 173 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 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 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= 6786 NPrTT= 35346 LenC2= 5917 LenP2D= 19903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.80D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.080326737860 -759.025641470806 0.054685267054 -759.274333007767 -0.248691536961 -759.296836109573 -0.022503101806 -759.343867078680 -0.047030969107 -759.348455784193 -0.004588705513 -759.348954024977 -0.000498240785 -759.348982855568 -0.000028830591 -759.348990564748 -0.000007709181 -759.348851493353 0.000139071395 -759.348851354333 0.000000139020 -759.348851703262 -0.000000348929 -759.348851766019 -0.000000062757 -759.348851783905 -0.000000017886 -759.348851785359 -0.000000001454 -759.348851785387 -0.000000000028 -759.348851785401 -0.000000000014 -759.348851785 17 7.570992404889e+02 -3.792055556193e+03 1.266484926514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04402108e+00 -2.56974699e+00 5.26722921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010819306 0.022385785 0.000196782 0.005252504 0.021929850 0.000079874 0.029885319 0.016784993 -0.000048060 0.055798262 -0.017463740 -0.005943608 -0.032675613 0.009965974 -0.013439446 -0.011526833 0.000863627 0.000320048 -0.005866633 -0.008908640 0.000037368 -0.011610200 0.004205833 0.000027542 0.008708469 0.011768102 0.000005570 0.006783803 -0.019166432 -0.000067657 -0.006348979 0.002881826 0.029585500 -0.012422349 0.005513169 0.000096313 0.011736368 -0.002406367 -0.034046088 -0.010640635 -0.004393614 0.000029170 -0.020769980 -0.021696689 -0.000022841 -0.029893866 0.009398456 0.022501697 0.005429552 -0.007109793 0.002014102 0.005328561 -0.006815982 -0.002731758 -0.002832660 0.003293779 -0.000001622 -0.005506984 -0.002485724 0.000008516 0.001078742 0.000349002 0.002930054 0.002395749 -0.000362356 -0.003829071 0.004087832 -0.006862993 -0.000053425 -0.004562726 0.001373522 0.002580381 0.019887074 -0.000763831 -0.000118971 0.009104531 -0.012277754 -0.000110369 0.055798262 0.013416433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.367253377831 -759.367274906780 -0.000021528950 -759.367274460345 0.000000446435 -759.367275142928 -0.000000682583 -759.367275155265 -0.000000012337 -759.367275164048 -0.000000008783 -759.367275164214 -0.000000000166 -759.367275164232 -0.000000000018 -759.367275164220 0.000000000012 -759.367275164 9 7.559161945140e+02 -3.757813503469e+03 1.250200291131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13256 0.85911 0.97920 0.86842 1.32172 1.08522 0.95303 0.41719 0.22975 0.34325 1.13230 0.85944 0.94910 0.89978 1.00728 1.14413 1.30542 0.21327 0.39191 0.51958 1.13225 0.85953 0.94100 0.89921 1.03904 1.11192 1.31611 0.30359 0.33611 0.53158 1.15923 0.83107 0.83627 0.66493 0.97903 1.10433 1.00188 0.08329 0.34925 0.09530 1.15987 0.83031 0.89407 0.76232 1.05435 0.86765 0.97131 0.20798 0.24758 0.10151 1.17424 0.81418 0.72757 0.70359 0.78635 0.91804 0.96564 0.05364 0.14729 0.19671 1.17434 0.81391 0.75011 0.46701 0.89585 0.91203 0.80381 -0.09100 -0.30367 0.23584 1.17463 0.81378 0.79103 0.35276 0.92370 0.86145 0.67540 0.04523 0.05941 0.18405 1.17433 0.81401 0.74980 0.57383 0.90201 0.96281 0.76225 0.11702 0.18709 0.21403 1.17436 0.81404 0.74874 0.57323 0.92005 0.92679 0.77082 0.06035 0.09512 0.24663 1.17436 0.81433 0.76329 0.41883 0.88761 0.83974 0.87565 0.03018 0.21648 0.13792 1.17439 0.81396 0.77053 0.31899 0.89713 0.82750 0.82895 -0.02523 0.01210 0.20385 1.17438 0.81437 0.77686 0.40398 0.82989 0.86485 0.88875 0.12789 0.22041 0.11180 1.17431 0.81413 0.74345 0.53399 0.91403 0.91721 0.80808 0.06703 0.11612 0.26617 1.17441 0.81400 0.77074 0.31801 0.75277 0.95146 0.83747 0.00226 0.00606 0.21315 1.17438 0.81430 0.76266 0.49162 0.92606 0.83957 0.83571 0.15333 0.23642 0.08849 0.50736 0.23687 0.50824 0.24689 0.50357 0.19312 0.51825 0.24003 0.51134 0.22658 0.51323 0.23384 0.51207 0.25858 0.51408 0.23593 0.47210 0.13999 0.47659 0.14246 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 N N C C C C C C C C C C C H H H H H H H H H H -0.189458 -0.422201 -0.470350 -0.104569 -0.096957 -0.487242 0.341761 0.118560 -0.457185 -0.330114 -0.158393 0.177839 -0.213180 -0.354519 0.159672 -0.322538 0.255770 0.244869 0.303315 0.241724 0.262077 0.252935 0.229342 0.249990 0.387904 0.380946 0.00000 3.12205159e+00 -2.41527700e+00 2.86037950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9355 -6.1390 0.7270 10.0592 -100.4479 -90.2630 -91.5359 -10.8618 -9.8889 2.6226 -6.3656 3.8192 2.5464 -10.8618 -9.8889 2.6226 314.0299 -20.2238 -6.2626 32.2936 -45.8267 43.4365 -9.3478 4.0379 -7.8597 -5.8376 -6238.8875 -625.6757 -231.4308 -357.4703 -370.8096 -95.1266 -47.5819 -15.2031 -40.7717 -1022.1899 -1089.6338 -152.5795 42.0126 -13.1059 5.1240 0 -759.3672752 4.695E-9 1.532E-5 -4.7326917,2.839515,1.8931767,-8.0754564,-7.3521606,1.9498125 C01 [X(C11H10N2O3)] 3.1220516 -2.415277 0.286038 @ -0.000001325 0.000007449 0.000009014 -0.000002543 0.000020224 0.000003023 -0.000018774 0.000005066 0.000005739 -0.000003562 0.000002716 0.000036162 -0.000015771 0.000013920 0.000016738 -0.000007295 0.000010166 -0.000011464 -0.000019774 0.000036059 0.000004076 0.000010093 -0.000004034 -0.000011342 -0.000022603 -0.000011305 -0.000002158 0.000047840 -0.000033388 0.000000657 0.000016165 0.000003240 0.000000054 0.000011420 -0.000033117 -0.000001695 0.000020326 -0.000017475 -0.000042939 -0.000052810 0.000003432 0.000002920 0.000033016 0.000009529 0.000000860 -0.000004520 -0.000005280 -0.000021672 -0.000001132 -0.000003701 0.000000343 0.000001490 -0.000001667 -0.000000402 0.000007485 0.000004395 0.000001764 -0.000005977 0.000002880 0.000000880 -0.000007295 0.000000170 0.000002682 -0.000001621 -0.000000816 -0.000002149 0.000008699 -0.000001254 0.000002178 0.000003000 0.000003944 0.000003688 0.000000313 -0.000004975 0.000001905 0.000005156 -0.000006179 0.000001141 208.12929999999994 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052780 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25463.inp" -scrdir="/scratch/" chk=000052780-Freq.chk nprocshared=8 mem=31GB #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 000052780 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000030 0.074409 0.019107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.734511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.3297337312 180 424 180 57 57 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 0 208.12929999999994 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092554 0.000000 6.416436 2.695157 0.000000 2.802224 7.444604 8.035097 0.000000 4.503819 9.431595 10.179925 2.270512 0.000000 2.449644 6.296897 6.637602 1.457460 3.672242 0.000000 2.413777 3.724752 4.221326 3.884529 6.021709 2.602427 0.000000 1.260469 4.920292 5.714495 2.524667 4.607009 1.552059 1.496423 0.000000 2.830522 2.423208 3.670638 5.022263 7.045748 3.897484 1.423141 2.497921 0.000000 3.706370 4.225770 3.760101 4.431443 6.604776 2.981568 1.422206 2.562270 2.459334 0.000000 3.154277 8.025628 8.849531 1.401890 2.303043 2.558060 4.685273 3.267114 5.655185 5.384051 0.000000 4.230885 1.393335 2.372068 6.293393 8.364166 5.051319 2.449007 3.794614 1.400578 2.832479 6.978316 0.000000 3.765134 8.411512 8.977580 1.397945 1.345014 2.547467 4.906154 3.596672 6.020384 5.379424 2.247868 7.275981 0.000000 4.870921 3.733513 2.500032 5.842045 8.005685 4.392254 2.457434 3.847104 2.837710 1.410866 6.770096 2.464789 6.764244 0.000000 5.071616 2.444156 1.406204 6.631712 8.780451 5.242845 2.820202 4.315756 2.441377 2.433831 7.453173 1.425789 7.589900 1.407834 0.000000 4.179601 9.212361 10.104567 2.230960 1.406631 3.653797 5.898250 4.432469 6.843590 6.596790 1.395705 8.196326 2.185599 8.001209 8.700234 0.000000 3.146994 6.491716 6.567801 2.112150 4.292892 1.108034 2.854138 2.173743 4.187805 2.908631 2.854707 5.201327 3.295345 4.247388 5.216950 4.070452 0.000000 3.174436 6.486263 6.541728 2.087438 3.945395 1.105665 2.840154 2.178916 4.184359 2.870078 3.417788 5.189770 2.639795 4.210250 5.191703 4.283689 1.777064 0.000000 2.491189 2.666582 4.539515 5.098132 6.945205 4.222995 2.180372 2.681557 1.093783 3.447923 5.552896 2.168015 6.063088 3.931460 3.437694 6.661871 4.644232 4.652696 0.000000 4.069831 5.319339 4.650536 4.046154 6.161834 2.619726 2.197510 2.816536 3.459292 1.093756 5.085179 3.926113 4.912920 2.158760 3.416506 6.237374 2.377489 2.321598 4.363511 0.000000 3.098306 7.695355 8.591673 2.183367 3.369741 2.866391 4.567937 3.272229 5.419931 5.319765 1.086289 6.707640 3.283440 6.636471 7.229099 2.271010 2.887217 3.898176 5.284635 5.131178 0.000000 4.225351 8.467329 8.857506 2.185326 2.168356 2.857633 5.008454 3.894632 6.145825 5.322718 3.287944 7.306246 1.088133 6.637103 7.511766 3.245884 3.673030 2.504875 6.287541 4.806753 4.276985 0.000000 5.843934 4.619080 2.781401 6.477812 8.607821 5.024901 3.453089 4.739336 3.934464 2.180759 7.455495 3.458612 7.337257 1.096773 2.177487 8.664586 4.754630 4.709991 5.028225 2.486720 7.355170 7.133186 0.000000 4.981939 10.029149 11.039734 3.295065 2.177533 4.686233 6.841734 5.370944 7.707660 7.592251 2.239014 9.074903 3.217437 8.987049 9.641489 1.087306 5.022242 5.362334 7.438596 7.256778 2.797840 4.238773 9.666711 0.000000 6.006274 0.993529 2.158657 8.236196 10.269801 7.012922 4.410876 5.721400 3.242435 4.646149 8.868315 1.962056 9.200273 3.861790 2.459251 10.080082 7.134276 7.123705 3.630493 5.717694 8.534385 9.201516 4.569639 10.920410 0.000000 7.064004 3.681410 0.987139 8.414997 10.570101 6.977730 4.747204 6.236731 4.432773 4.006008 9.287600 3.238348 9.328496 2.612482 2.005790 10.543088 6.819862 6.787991 5.379725 4.729259 9.058994 9.152320 2.479253 11.504397 3.115604 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:10,14,16,11,9,6,13,7,15,12,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1/rA:26O1OONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;;s1s6s7;s7;s7;s4;s2s9;s4s5;s10;s3s12s14;s5s11;s6;s6;s9;s10;s11;s13;s14;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8489941 0.2045278 0.1904930 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= 6786 NPrTT= 35346 LenC2= 5917 LenP2D= 19903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.80D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.111524760086 -759.185729971336 -0.074205211250 -759.274777716549 -0.089047745214 -758.754109073288 0.520668643261 -759.322586038962 -0.568476965674 -759.363612365668 -0.041026326707 -759.367061984369 -0.003449618701 -759.367303669391 -0.000241685022 -759.367315199278 -0.000011529887 -759.367320056302 -0.000004857024 -759.367277628728 0.000042427574 -759.367277734475 -0.000000105747 -759.367277769515 -0.000000035040 -759.367277878039 -0.000000108524 -759.367277894190 -0.000000016151 -759.367277894639 -0.000000000449 -759.367277894675 -0.000000000037 -759.367277894677 -0.000000000001 -759.367277895 18 7.559162043194e+02 -3.757813440972e+03 1.250200225027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 16290 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 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= 8.66D-15 1.23D-09 XBig12= 5.12D+02 1.19D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.70D+02 2.16D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 6.14D-01 7.67D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 6.62D-04 2.44D-03. 67 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 9.08D-08 3.17D-05. 13 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 8.72D-12 5.19D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.25D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.526 -14.989 128.078 2.944 3.753 81.424 403.020 -47.113 287.788 12.537 6.010 144.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.500S 2017-05-18T06:36:58.000+02:00 -18.83822 -18.80777 -18.76972 -14.05791 -13.97616 -10.00667 -10.00434 -9.99272 -9.96847 -9.94443 -9.94226 -9.94112 -9.94055 -9.92831 -9.92299 -9.90466 -1.01860 -0.98460 -0.96843 -0.92998 -0.81223 -0.80742 -0.72415 -0.70941 -0.68919 -0.66219 -0.61936 -0.58686 -0.55634 -0.53733 -0.53238 -0.51438 -0.49121 -0.47640 -0.46651 -0.44162 -0.43081 -0.41908 -0.40719 -0.39729 -0.38927 -0.38413 -0.37825 -0.36264 -0.35803 -0.35260 -0.34511 -0.34223 -0.33524 -0.32074 -0.30835 -0.24358 -0.23668 -0.22030 -0.21620 -0.20319 -0.19588 -0.10826 -0.05999 -0.01562 -0.01284 -0.01262 0.02753 0.04374 0.06415 0.07158 0.08946 0.09028 0.10828 0.11513 0.12051 0.13035 0.13801 0.14579 0.14927 0.15458 0.16286 0.18343 0.19514 0.20668 0.21190 0.21365 0.22909 0.23453 0.24521 0.26449 0.28091 0.28846 0.29610 0.30480 0.30834 0.31162 0.31404 0.32816 0.33749 0.34342 0.34450 0.35029 0.36477 0.36595 0.37477 0.37924 0.38467 0.38653 0.39601 0.39850 0.41108 0.42395 0.44076 0.45620 0.46175 0.46716 0.47287 0.48864 0.50291 0.52154 0.53016 0.54100 0.57312 0.59508 0.60352 0.61415 0.62790 0.62828 0.63518 0.64012 0.66907 0.68083 0.73064 0.73950 0.74157 0.76585 0.78260 0.80627 0.82044 0.83299 0.83861 0.85704 0.86439 0.88408 0.89958 0.90945 0.93070 0.95028 0.97850 1.00862 1.02379 1.04691 1.06467 1.08768 1.09601 1.10379 1.13178 1.17273 1.19945 1.24208 1.28326 1.31769 1.39953 1.45745 1.48093 1.65747 1.67227 1.72583 22.23764 22.41547 22.46801 22.47426 22.53746 22.56430 22.57541 22.64006 22.65139 22.68644 22.75224 31.45889 31.51785 41.47080 41.50699 41.53015 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 N N C C C C C C C C C C C H H H H H H H H H H -0.189447 -0.422193 -0.470343 -0.104613 -0.096946 -0.487230 0.341750 0.118552 -0.457150 -0.330148 -0.158314 0.177821 -0.213064 -0.354507 0.159651 -0.322619 0.255749 0.244862 0.303308 0.241733 0.262067 0.252887 0.229346 0.249994 0.387906 0.380947 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 O O O N N C C C C C C C C C C C -0.189447 -0.034287 -0.089396 -0.104613 -0.096946 0.013382 0.341750 0.118552 -0.153842 -0.088415 0.103753 0.177821 0.039822 -0.125161 0.159651 -0.072626 0.00000 3.11603824e+00 -2.29805936e+00 8.19674420e-01 2.22526278e+02 -1.49887190e+01 1.28077667e+02 2.94426658e+00 3.75292506e+00 8.14235005e+01 -6.9268 -0.0008 -0.0005 -0.0004 4.6692 5.7560 13.0990 25.7762 57.1716 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 12.8267 25.6811 57.1629 70.3319 106.0448 149.8588 205.9840 233.4542 284.6579 293.6709 308.0534 327.1068 329.1022 379.6994 437.7833 483.5192 505.1287 510.8382 561.4613 591.4654 616.2693 629.8742 651.2832 704.4225 719.7445 723.9666 760.8993 763.0335 783.3621 799.0918 841.6178 875.8185 879.3947 905.6975 920.9704 962.8159 1003.3256 1017.7249 1055.1723 1079.7686 1108.2330 1149.0104 1161.1154 1171.1165 1189.4509 1225.0137 1249.2490 1270.0438 1275.9220 1306.5142 1315.2886 1348.0602 1363.9489 1412.0735 1435.9216 1459.7683 1470.2940 1483.5109 1504.9318 1588.5417 1608.2587 1628.9860 2985.0087 3050.6685 3128.3653 3165.8806 3175.0746 3225.3500 3227.1274 3256.5641 3528.9034 3617.1349 4.4541 7.0761 4.9003 5.1459 6.8171 6.3499 5.4471 7.7637 5.2049 4.8931 3.2118 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