Gaussian 09 GINC-KIMIK2070 CBGUSER 000013057 EM64L-G09RevD.01 21-Apr-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 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,10,9,12,11,6,5,8,7,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s3s5;s4s6;s5;s6;s7;s8s11;s9;s10s13;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11255.inp" -scrdir="/scratch/" chk=000013057.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 000013057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 3 3 7 8 21 22 6 7 9 8 10 11 12 13 15 14 16 12 17 18 14 19 20 1.2519 1.2518 1.426 1.4166 1.0121 1.0084 1.4153 1.4044 1.4044 1.4044 1.4044 1.3952 1.3952 1.3952 1.0753 1.3952 1.0856 1.3917 1.0872 1.0873 1.3918 1.0865 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 8 8 21 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 3 3 3 4 4 4 5 5 5 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 2 7 7 21 22 22 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 12 17 17 11 18 18 14 19 19 13 20 20 122.5154 118.7404 118.7441 119.0788 122.3295 118.5895 119.2762 119.2787 121.4451 119.2787 119.2762 121.4451 122.0911 117.2382 120.6705 121.5854 117.7352 120.6793 120.6794 129.8633 109.4573 120.6746 122.6997 116.6258 120.0552 122.6106 117.3342 120.0401 120.7906 119.1693 120.0419 120.2025 119.7556 120.0493 119.9828 119.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 21 21 22 22 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 5 5 15 15 6 6 16 16 7 7 17 17 9 9 19 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 5 11 5 11 6 12 6 12 8 10 8 10 3 11 3 11 13 15 13 15 4 12 4 12 14 16 14 16 12 17 12 17 11 18 11 18 14 19 14 19 13 20 13 20 8 18 8 18 10 20 10 20 -179.8122 0.002 0.1643 179.9784 -179.8663 0.2209 -0.4089 179.6784 -0.0061 -179.9953 179.9906 0.0014 179.8133 0.0054 -0.1833 -179.9912 0.0034 179.8995 180.0 -0.1039 -179.9042 0.006 0.0848 179.9951 -0.0101 179.9999 -179.9992 0.0109 -179.8216 0.1483 -0.0047 179.9653 179.9083 -0.0604 -0.0053 -179.974 0.0006 179.9774 -179.9149 0.062 0.0142 -179.9904 -179.9953 0.0002 0.0046 179.9737 -179.967 0.0022 -0.0093 179.9952 -179.9863 0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4739 LenP2D= 16780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.17D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01348 0.01471 0.01472 0.01853 0.01901 0.01987 0.02000 0.02003 0.02083 0.02089 0.02093 0.02093 0.02158 0.02164 0.02168 0.02169 0.02180 0.02181 0.09539 0.12372 0.15953 0.16000 0.16000 0.16000 0.16005 0.16009 0.16024 0.21988 0.22493 0.22607 0.24427 0.24635 0.24918 0.24997 0.25139 0.28711 0.34826 0.35124 0.35217 0.35282 0.35305 0.36415 0.36845 0.38344 0.40415 0.41687 0.42333 0.43338 0.43847 0.45407 0.45572 0.45632 0.46011 0.46254 0.46363 0.46627 0.49188 0.65555 0.77618 0.82431 RFO step: Lambda=-2.89743670D-05 EMin= 1.34776536D-02 1 2 3 0.00149697 0.00000305 0.00000000 0.00000306 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.45736 2.45472 2.77983 2.61371 1.92171 1.91750 2.74984 2.74082 2.71418 2.75100 2.70354 2.65772 2.67142 2.64018 2.05761 2.63803 2.07105 2.65146 2.06492 2.07044 2.68727 2.06953 2.06847 2.11973 2.06283 2.10061 2.09321 2.13615 2.05382 2.05200 2.05343 2.17776 2.09733 2.08002 2.10583 2.16721 2.00831 2.10766 2.11746 2.08224 2.08348 2.11980 2.05935 2.10404 2.12372 2.10175 2.05772 2.11962 2.05743 2.10613 2.10628 2.08930 2.08761 2.10801 2.08259 2.09258 2.08139 2.10054 2.10126 -3.13726 0.00427 -0.00219 3.13934 3.14148 0.00002 -0.00120 3.14053 0.00032 -3.14131 -3.14141 0.00015 3.14139 -0.00013 -0.00006 -3.14158 0.00001 3.14149 3.14146 -0.00024 3.14148 -0.00024 -0.00007 3.14138 -0.00021 3.14122 3.14135 -0.00041 3.14152 0.00001 -0.00013 3.14154 3.14144 -0.00022 -0.00002 3.14151 -0.00012 3.14148 3.14158 -0.00001 0.00010 -3.14158 -3.14133 0.00018 0.00021 -3.14132 -3.14146 0.00019 0.00007 -3.14144 -3.14153 0.00015 0.00042 0.00075 -0.00048 -0.00001 0.00002 0.00011 0.00054 0.00042 0.00056 0.00002 0.00080 0.00105 0.00054 0.00075 0.00028 0.00017 0.00002 0.00046 -0.00001 0.00003 0.00081 0.00007 0.00017 0.00131 -0.00023 -0.00107 -0.00012 0.00004 0.00008 0.00042 0.00004 -0.00046 -0.00020 0.00011 0.00009 -0.00014 0.00054 -0.00040 0.00012 -0.00031 0.00019 -0.00018 0.00052 -0.00034 -0.00008 0.00023 -0.00015 -0.00002 0.00015 -0.00013 0.00002 0.00001 -0.00003 0.00009 0.00003 -0.00013 0.00002 -0.00005 0.00003 -0.00033 -0.00031 0.00030 0.00031 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00067 -0.00034 0.00005 0.00004 0.00020 0.00134 0.00136 0.00105 0.00001 0.00149 0.00192 0.00089 0.00166 0.00052 0.00031 0.00006 0.00094 -0.00002 0.00007 0.00140 0.00019 0.00044 0.00406 -0.00105 -0.00297 -0.00075 0.00017 0.00058 0.00124 -0.00021 -0.00103 -0.00077 0.00059 0.00018 0.00029 0.00107 -0.00135 0.00045 -0.00100 0.00055 -0.00051 0.00334 -0.00283 -0.00033 0.00116 -0.00083 0.00028 0.00088 -0.00115 0.00005 0.00015 -0.00020 0.00053 0.00007 -0.00059 -0.00007 -0.00024 0.00031 -0.00345 -0.00337 0.00314 0.00321 0.00003 -0.00006 0.00030 0.00021 -0.00003 -0.00004 0.00000 -0.00001 0.00006 -0.00002 0.00003 -0.00005 -0.00006 0.00000 -0.00003 0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00008 0.00006 0.00008 0.00006 0.00001 -0.00002 0.00008 0.00005 0.00012 0.00010 0.00003 0.00001 0.00006 0.00009 -0.00001 0.00002 -0.00009 -0.00005 -0.00006 -0.00003 -0.00008 -0.00007 -0.00006 -0.00004 0.00001 -0.00002 -0.00001 -0.00005 0.00047 0.00067 -0.00034 0.00005 0.00004 0.00020 0.00134 0.00136 0.00105 0.00001 0.00149 0.00192 0.00089 0.00166 0.00052 0.00031 0.00006 0.00094 -0.00002 0.00007 0.00140 0.00019 0.00044 0.00406 -0.00106 -0.00298 -0.00075 0.00017 0.00058 0.00124 -0.00021 -0.00103 -0.00077 0.00059 0.00018 0.00029 0.00107 -0.00135 0.00045 -0.00100 0.00055 -0.00051 0.00334 -0.00284 -0.00033 0.00116 -0.00083 0.00028 0.00088 -0.00115 0.00005 0.00015 -0.00020 0.00053 0.00007 -0.00059 -0.00007 -0.00024 0.00031 -0.00344 -0.00337 0.00313 0.00321 0.00003 -0.00006 0.00030 0.00021 -0.00003 -0.00004 0.00000 -0.00001 0.00006 -0.00002 0.00003 -0.00005 -0.00006 0.00000 -0.00003 0.00004 -0.00006 0.00003 -0.00006 0.00003 0.00008 0.00006 0.00008 0.00006 0.00001 -0.00002 0.00008 0.00005 0.00012 0.00010 0.00003 0.00001 0.00006 0.00009 -0.00001 0.00002 -0.00009 -0.00005 -0.00006 -0.00003 -0.00008 -0.00007 -0.00006 -0.00004 0.00001 -0.00002 -0.00001 -0.00005 2.45782 2.45539 2.77949 2.61376 1.92175 1.91770 2.75117 2.74218 2.71523 2.75102 2.70503 2.65964 2.67231 2.64185 2.05813 2.63834 2.07111 2.65241 2.06490 2.07051 2.68868 2.06972 2.06891 2.12378 2.06177 2.09763 2.09247 2.13632 2.05440 2.05324 2.05322 2.17673 2.09656 2.08061 2.10601 2.16750 2.00938 2.10631 2.11791 2.08124 2.08403 2.11929 2.06269 2.10120 2.12339 2.10291 2.05689 2.11990 2.05831 2.10498 2.10633 2.08945 2.08741 2.10854 2.08266 2.09198 2.08132 2.10030 2.10157 -3.14071 0.00090 0.00095 -3.14063 3.14152 -0.00003 -0.00090 3.14074 0.00028 -3.14135 -3.14141 0.00014 3.14145 -0.00015 -0.00003 3.14155 -0.00006 3.14150 3.14143 -0.00020 3.14142 -0.00021 -0.00013 3.14142 -0.00012 3.14128 3.14143 -0.00036 3.14153 -0.00001 -0.00005 -3.14159 3.14155 -0.00011 0.00000 3.14152 -0.00005 3.14157 3.14158 0.00001 0.00001 3.14156 -3.14139 0.00015 0.00013 -3.14139 -3.14152 0.00015 0.00008 -3.14147 -3.14154 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001305 0.000305 0.005702 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448728e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 3 3 7 8 21 22 6 7 9 8 10 11 12 13 15 14 16 12 17 18 14 19 20 1.3004 1.299 1.471 1.3831 1.0169 1.0147 1.4552 1.4504 1.4363 1.4558 1.4307 1.4064 1.4137 1.3971 1.0888 1.396 1.096 1.4031 1.0927 1.0956 1.422 1.0951 1.0946 -DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0011|-DE/DX = 0.0005|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002 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 1 1 2 8 8 21 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 3 3 3 4 4 4 5 5 5 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 2 7 7 21 22 22 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 12 17 17 11 18 18 14 19 19 13 20 20 121.4513 118.1913 120.3563 119.9323 122.3926 117.675 117.5707 117.6526 124.7767 120.1684 119.1766 120.655 124.1722 115.0678 120.76 121.3217 119.3036 119.3748 121.4556 117.9918 120.5525 121.6799 120.4215 117.8986 121.4454 117.8822 120.6724 120.6808 119.7079 119.6114 120.7804 119.3238 119.8958 119.2549 120.3521 120.3931 -DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 2 21 21 22 22 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 5 5 15 15 6 6 16 16 7 7 17 17 9 9 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 5 11 5 11 6 12 6 12 8 10 8 10 3 11 3 11 13 15 13 15 4 12 4 12 14 16 14 16 12 17 12 17 11 18 11 18 14 19 14 19 13 20 13 20 8 18 8 18 10 20 10 -179.7519 0.2444 -0.1253 -180.129 179.9936 0.0014 -0.0689 179.9389 0.0181 -179.984 -179.9893 0.0086 179.9886 -0.0075 -0.0034 180.0005 0.0004 179.9944 179.9923 -0.0136 179.9937 -0.014 -0.0042 179.9881 -0.0118 179.9785 179.9862 -0.0236 179.9959 0.0007 -0.0077 -180.0029 179.9911 -0.0125 -0.0013 179.9951 -0.0067 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1.17437 0.81408 0.75573 0.51955 0.94589 0.92977 0.75190 0.10763 0.02388 0.23468 0.51144 0.17715 0.52435 0.27308 0.51031 0.20201 0.51755 0.24939 0.52037 0.23817 0.52069 0.24386 0.49589 0.18274 0.49840 0.18091 7.7239 2.9284 0.0164 8.2604 -84.1996 -64.0968 -84.1198 2.2019 0.0016 0.0198 -6.7275 13.3753 -6.6478 2.2019 0.0016 0.0198 113.5921 24.2015 -0.0075 28.9474 22.2553 0.1785 -14.6984 -2.6305 0.0742 0.0814 -1923.1438 -1085.5299 -86.9384 42.2532 -0.0784 32.0785 0.0650 0.0844 0.0094 -466.8797 -337.4983 -267.7275 0.2620 0.0990 0.2304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,6,5,8,7,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s3s5;s4s6;s5;s6;s7;s8s11;s9;s10s13;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267391 0.000000 1.300378 1.298982 0.000000 6.332272 6.541185 5.704624 0.000000 3.730164 2.943213 2.581522 3.794302 0.000000 4.861126 4.388539 3.871452 2.475008 1.455151 0.000000 2.379549 2.404712 1.471023 4.240869 1.450380 2.484904 0.000000 4.999381 5.169288 4.323760 1.383113 2.523067 1.455769 2.858164 0.000000 4.390242 2.810985 3.096076 4.948917 1.436281 2.473935 2.557905 3.813989 0.000000 6.164773 5.333029 5.066936 2.904629 2.488778 1.430652 3.794686 2.507953 2.819286 0.000000 2.684275 3.626563 2.427962 3.701129 2.483562 2.844345 1.406406 2.447705 3.825888 4.274997 0.000000 4.085501 4.843774 3.744998 2.413577 2.880589 2.477218 2.450624 1.413653 4.315524 3.788279 1.403095 0.000000 5.783948 4.138498 4.492187 5.147984 2.471673 2.842364 3.825580 4.298087 1.397125 2.431305 4.953836 5.147891 0.000000 6.558824 5.250145 5.328198 4.300612 2.874362 2.468451 4.323189 3.794749 2.451045 1.395983 5.146722 4.945562 1.422044 0.000000 4.034377 2.053269 2.759356 5.910602 2.171747 3.455828 2.784095 4.688098 1.088843 3.908127 4.179606 4.950837 2.164284 3.440426 0.000000 7.059097 6.389327 6.032756 2.579455 3.488807 2.199029 4.680779 2.745094 3.914883 1.095950 4.921846 4.150309 3.414702 2.140469 5.003710 0.000000 2.256506 3.864847 2.566989 4.585307 3.459068 3.936868 2.146942 3.440773 4.700333 5.367498 1.092708 2.174147 5.920254 6.210262 4.871458 6.001443 0.000000 4.688921 5.775636 4.593080 2.645838 3.976131 3.473049 3.435893 2.175767 5.411151 4.678736 2.165239 1.095630 6.217278 5.920881 6.030493 4.859562 2.501915 0.000000 6.443521 4.537760 5.144582 6.218731 3.457007 3.937509 4.710672 5.393235 2.156383 3.423516 5.930821 6.216998 1.095148 2.184948 2.487017 4.314656 6.846298 7.294148 0.000000 7.644264 6.251265 6.402652 4.944244 3.968936 3.459297 5.417697 4.672745 3.440819 2.165906 6.211876 5.915044 2.189826 1.094587 4.343492 2.462013 7.284102 6.839073 2.521681 0.000000 6.687904 7.191626 6.233784 1.016925 4.606439 3.394611 4.813828 2.085853 5.851063 3.921533 4.003692 2.606238 6.138387 5.317516 6.764319 3.544676 4.713723 2.395750 7.216488 5.946713 0.000000 7.098483 7.043890 6.344431 1.014699 4.153747 2.711210 4.875373 2.108629 5.093563 2.601335 4.547431 3.350129 5.012192 3.940242 6.131720 1.927336 5.497283 3.659877 6.024566 4.388345 1.738468 0.000000 1.0150438 0.6363807 0.3911499 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4725 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.12D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.590241232893 -644.707817343539 -0.117576110646 -644.881319064559 -0.173501721020 -644.888311816777 -0.006992752218 -644.905768985307 -0.017457168530 -644.910563954580 -0.004794969274 -644.913574623532 -0.003010668952 -644.913835104974 -0.000260481442 -644.913854914369 -0.000019809395 -644.913857506959 -0.000002592590 -644.913843602354 0.000013904604 -644.913843746351 -0.000000143996 -644.913843704690 0.000000041661 -644.913843770762 -0.000000066072 -644.913843824642 -0.000000053880 -644.913843826041 -0.000000001399 -644.913843826111 -0.000000000070 -644.913843826129 -0.000000000019 -644.913843826142 -0.000000000012 -644.913843826 19 6.429622047971e+02 -3.192446210197e+03 1.061099250306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03882877e+00 1.15210976e+00 6.43781578e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046480935 0.038585605 -0.000090303 -0.020604196 -0.053663396 -0.000019842 0.019947366 0.009474283 0.000114761 -0.022838380 -0.012187249 0.000150351 -0.014664511 -0.015135702 0.000048541 0.009841114 -0.009506735 0.000007558 -0.004042322 0.024734594 -0.000093228 0.036978162 0.043596340 -0.000171321 0.024457861 -0.044558041 0.000100219 0.012763148 -0.016741407 0.000021833 -0.004468375 0.009172298 0.000014884 -0.003048618 0.006942206 0.000044727 -0.005744122 0.000066806 0.000007374 0.022374713 0.007352258 -0.000058654 -0.013954600 0.012611596 -0.000025822 0.004786025 0.005403701 -0.000015157 -0.006979097 -0.004287176 -0.000002945 0.001758894 0.005061592 0.000008327 -0.001801172 -0.005582987 0.000001431 0.006406416 -0.002441448 -0.000005323 0.000589847 0.003616950 -0.000015999 0.004722781 -0.002514089 -0.000021412 0.053663396 0.016068151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -644.938281527860 -644.938281686661 -0.000000158801 -644.938276231874 0.000005454787 -644.938275301595 0.000000930279 -644.938276491349 -0.000001189754 -644.938276369310 0.000000122039 -644.938276549565 -0.000000180256 -644.938276553064 -0.000000003498 -644.938276553140 -0.000000000077 -644.938276553211 -0.000000000071 -644.938276553194 0.000000000018 -644.938276553 11 6.419328349677e+02 -3.155305497786e+03 1.043169206483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -18.774056 -18.771426 -14.187798 -14.047273 -9.987875 -9.959107 -9.945239 -9.942183 -9.929737 -9.929578 -9.924828 -9.923269 -9.920033 -9.910911 -1.081396 -0.923120 -0.882154 -0.810574 -0.771685 -0.727404 -0.695755 -0.688821 -0.630773 -0.585170 -0.578882 -0.543170 -0.517241 -0.498208 -0.471687 -0.467258 -0.453527 -0.444374 -0.425441 -0.410939 -0.399226 -0.386333 -0.380993 -0.380535 -0.368216 -0.329058 -0.321194 -0.318518 -0.298559 -0.249232 -0.243418 -0.239827 -0.234330 -0.211329 -0.197563 -0.118562 -0.071599 -0.059989 -0.007349 0.023352 0.035634 0.059895 0.082376 0.098050 0.112829 0.124052 0.125991 0.138677 0.150266 0.165505 0.167232 0.180302 0.194142 0.203271 0.219352 0.224277 0.244200 0.247331 0.248171 0.254497 0.281359 0.281499 0.295628 0.312983 0.317324 0.330918 0.332408 0.337742 0.339868 0.344355 0.363886 0.370290 0.381466 0.387540 0.387681 0.393983 0.396303 0.409164 0.417979 0.423174 0.435217 0.456073 0.479943 0.486841 0.502789 0.506339 0.541997 0.550520 0.567580 0.581843 0.594091 0.601731 0.605964 0.619983 0.630318 0.684083 0.698391 0.699391 0.721174 0.737744 0.751455 0.776214 0.784339 0.820412 0.859672 0.893181 0.911571 0.924289 0.940919 0.959719 0.977954 0.986335 1.026019 1.031653 1.083735 1.129579 1.143077 1.170727 1.199885 1.222886 1.278078 1.352181 1.354694 1.385257 1.458966 1.473987 1.594903 1.783936 22.227649 22.465174 22.562372 22.575809 22.590685 22.642176 22.686508 22.690693 22.750238 22.776927 31.367361 31.460192 41.480206 41.585651 29.116798 29.116973 22.047354 22.046354 15.956028 15.954038 15.954498 15.953678 15.953621 15.954356 15.954020 15.955333 15.955262 15.953557 2.477948 2.809934 1.849809 1.591714 1.591628 1.801061 1.644154 1.725983 1.925001 1.475926 1.531863 1.746127 1.414849 1.437871 1.873179 1.805169 1.388846 1.664237 1.987694 1.630421 1.394240 1.640327 1.513926 1.057956 1.383373 1.124364 1.465308 1.508013 1.224403 1.607360 1.252717 2.043748 2.363591 2.595937 1.545871 2.250646 1.736439 1.444642 1.760613 1.355789 1.675412 1.620586 2.364294 1.502134 1.446794 1.941039 1.480133 1.456881 1.570232 1.804102 1.567225 2.239541 1.463600 1.212903 1.825840 1.240764 1.491058 1.273422 1.671188 1.607962 2.264751 1.314624 1.402459 1.859861 1.949060 1.680525 1.427701 1.737129 1.665995 1.488585 1.796577 1.860130 1.772851 1.569539 2.575807 2.333513 1.563591 2.157027 1.541346 2.381457 2.009012 2.053090 1.546545 2.242343 2.311562 1.924432 1.873465 2.569521 2.325562 2.174624 2.664095 1.735693 2.593048 2.606435 3.366481 2.492073 2.669731 2.577985 2.484180 2.459044 2.315905 2.159003 2.208780 2.705340 2.338625 2.853965 3.054060 2.741506 2.909657 2.848624 2.852202 2.919007 2.953241 2.747599 2.782335 2.955235 2.680963 3.127475 2.671762 2.765883 2.753971 3.498668 3.107642 2.873166 3.771135 3.006706 4.768524 5.350415 57.413728 57.406039 57.400625 57.407953 57.412905 57.402497 57.402423 57.397163 57.390253 57.377244 80.066751 80.070690 105.851241 105.838113 6.419328349677D+02 PT951.800S 2017-04-21T03:57:43.000+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 O O N N C C C C C C C C C C H H H H H H H H -0.217560 -0.230901 0.027620 -0.688581 0.207482 0.361218 0.190630 0.327985 -0.320426 -0.390134 -0.420610 -0.455855 -0.287048 -0.257497 0.311410 0.202567 0.287681 0.233057 0.241459 0.235447 0.321374 0.320682 0.00000 -9.95911 -9.94524 -9.94218 -9.92974 -9.92958 -9.92483 -9.92327 -9.92003 -9.91091 -1.08140 -0.92312 -0.88215 -0.81057 -0.77168 -0.72740 -0.69575 -0.68882 -0.63077 -0.58517 -0.57888 -0.54317 -0.51724 -0.49821 -0.47169 -0.46726 -0.45353 -0.44437 -0.42544 -0.41094 -0.39923 -0.38633 -0.38099 -0.38054 -0.36822 -0.32906 -0.32119 -0.31852 -0.29856 -0.24923 -0.24342 -0.23983 -0.23433 -0.21133 -0.19756 -0.11856 -0.07160 -0.05999 -0.00735 0.02335 0.03563 0.05990 0.08238 0.09805 0.11283 0.12405 0.12599 0.13868 0.15027 0.16550 0.16723 0.18030 0.19414 0.20327 0.21935 0.22428 0.24420 0.24733 0.24817 0.25450 0.28136 0.28150 0.29563 0.31298 0.31732 0.33092 0.33241 0.33774 0.33987 0.34436 0.36389 0.37029 0.38147 0.38754 0.38768 0.39398 0.39630 0.40916 0.41798 0.42317 0.43522 0.45607 0.47994 0.48684 0.50279 0.50634 0.54200 0.55052 0.56758 0.58184 0.59409 0.60173 0.60596 0.61998 0.63032 0.68408 0.69839 0.69939 0.72117 0.73774 0.75145 0.77621 0.78434 0.82041 0.85967 0.89318 0.91157 0.92429 0.94092 0.95972 0.97795 0.98634 1.02602 1.03165 1.08374 1.12958 1.14308 1.17073 1.19989 1.22289 1.27808 1.35218 1.35469 1.38526 1.45897 1.47399 1.59490 1.78394 22.22765 22.46517 22.56237 22.57581 22.59069 22.64218 22.68651 22.69069 22.75024 22.77693 31.36736 31.46019 41.48021 41.58565 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 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 -18.77406 -18.77143 -14.18780 -14.04727 -9.98788 -9.95911 -9.94524 -9.94218 -9.92974 -9.92958 -9.92483 -9.92327 -9.92003 -9.91091 -1.08140 -0.92312 -0.88215 -0.81057 -0.77168 -0.72740 -0.69575 -0.68882 -0.63077 -0.58517 -0.57888 -0.54317 -0.51724 -0.49821 -0.47169 -0.46726 -0.45353 -0.44437 -0.42544 -0.41094 -0.39923 -0.38633 -0.38099 -0.38054 -0.36822 -0.32906 -0.32119 -0.31852 -0.29856 -0.24923 -0.24342 -0.23983 -0.23433 -0.21133 -0.19756 -0.11856 -0.07160 -0.05999 -0.00735 0.02335 0.03563 0.05990 0.08238 0.09805 0.11283 0.12405 0.12599 0.13868 0.15027 0.16550 0.16723 0.18030 0.19414 0.20327 0.21935 0.22428 0.24420 0.24733 0.24817 0.25450 0.28136 0.28150 0.29563 0.31298 0.31732 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13274 0.85886 0.98764 0.93012 1.07824 1.14963 1.06424 0.31001 0.33598 0.38745 1.13273 0.85887 0.98621 0.93315 1.35911 0.87844 1.05877 0.45479 0.18696 0.39290 1.15966 0.83048 0.89160 0.65354 0.99156 0.94459 0.96998 0.15751 0.06632 0.31747 1.15903 0.83138 0.81386 0.75900 0.97034 0.98282 1.20173 0.19512 0.21738 0.53898 1.17436 0.81381 0.75304 0.47303 0.89443 0.92940 0.77520 -0.21639 -0.09417 0.21081 1.17429 0.81385 0.74686 0.47640 0.91612 0.89163 0.81357 -0.26085 -0.10641 0.22882 1.17429 0.81393 0.75288 0.40016 0.79260 0.91940 0.88097 -0.08714 -0.08369 0.23472 1.17444 0.81389 0.77063 0.34689 0.86786 0.92868 0.75525 0.00169 -0.15894 0.18085 1.17438 0.81397 0.75543 0.56228 0.97611 0.90569 0.73332 0.17073 0.06468 0.22799 1.17435 0.81403 0.75060 0.53419 0.91945 0.93069 0.77060 0.09869 0.11065 0.26010 1.17439 0.81400 0.75740 0.57173 0.96452 0.92500 0.72249 0.14332 0.13074 0.21251 1.17427 0.81414 0.74121 0.55674 0.90240 0.92832 0.81945 0.10475 0.14892 0.27068 1.17442 0.81410 0.75604 0.53671 0.91568 0.94747 0.74083 -0.03980 0.15191 0.24013 1.17440 0.81413 0.75416 0.53802 0.93438 0.92310 0.75244 0.10265 0.03301 0.23769 0.50604 0.18187 0.52098 0.28532 0.50564 0.20602 0.51382 0.25792 0.51514 0.24814 0.51583 0.25004 0.49271 0.18145 0.49490 0.18144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.234915 -0.241925 0.017287 -0.669646 0.286489 0.305711 0.201874 0.318759 -0.384581 -0.363348 -0.416113 -0.460888 -0.237486 -0.263984 0.312092 0.193704 0.288349 0.228259 0.236718 0.234138 0.325838 0.323668 0.00000 3.32040422e+00 1.21590656e+00 2.63711828e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4396 3.0905 0.0067 8.9877 -84.6410 -64.0074 -84.9048 3.0658 -0.0272 0.0035 -6.7899 13.8437 -7.0537 3.0658 -0.0272 0.0035 128.6000 25.6898 -0.0529 35.1274 23.5698 0.0570 -13.5743 -2.1344 -0.0054 -0.0002 -2060.4763 -1117.6745 -88.5093 63.5810 -0.3085 52.9607 0.0012 0.0486 0.0058 -486.2087 -358.8450 -275.2078 0.0622 -0.0201 6.8526 0 -644.9382766 4.187E-9 4.232E-4 -5.0481532,10.2924294,-5.2442762,2.2793812,-0.020231,0.0026257 C01 [X(C10H8N2O2)] 3.3204042 1.2159066 0.0026371 @ 0.000092919 0.000754057 0.000297870 0.000826575 -0.000897522 0.000288223 -0.000487557 0.000371272 -0.000829119 -0.000029417 0.000134219 0.000017144 0.000435295 0.000633257 0.000033228 -0.000011426 0.000343512 -0.000003713 -0.001388133 -0.001343686 0.000170021 0.000288275 -0.000503621 -0.000008139 -0.001015232 0.000364150 0.000016479 0.000642184 -0.000021129 -0.000001750 -0.000105577 0.000684281 0.000056813 0.000052081 0.000646595 -0.000016596 -0.000210586 -0.000650373 0.000003569 0.000584318 0.000186675 -0.000004116 -0.000052853 -0.000494576 -0.000001677 0.000097591 -0.000156126 0.000000794 0.000079921 0.000112553 -0.000000437 -0.000015015 0.000027832 -0.000008018 0.000072221 -0.000076187 -0.000003421 0.000166460 -0.000062236 -0.000000012 -0.000105301 0.000021803 -0.000001022 0.000083257 -0.000074749 -0.000006121 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,6,5,8,7,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s3s5;s4s6;s5;s6;s7;s8s11;s9;s10s13;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000013057 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,10,9,12,11,6,5,8,7,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s3s5;s4s6;s5;s6;s7;s8s11;s9;s10s13;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31448.inp" -scrdir="/scratch/" chk=000013057-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001381 0.000427 0.016325 0.003131 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.707957e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.2651902484 156 368 156 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,6,5,8,7,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s3s5;s4s6;s5;s6;s7;s8s11;s9;s10s13;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267391 0.000000 1.300378 1.298982 0.000000 6.332271 6.541185 5.704624 0.000000 3.730163 2.943213 2.581521 3.794302 0.000000 4.861126 4.388539 3.871451 2.475008 1.455151 0.000000 2.379548 2.404712 1.471023 4.240869 1.450380 2.484904 0.000000 4.999380 5.169288 4.323759 1.383114 2.523067 1.455769 2.858164 0.000000 4.390242 2.810985 3.096076 4.948917 1.436281 2.473935 2.557905 3.813988 0.000000 6.164773 5.333030 5.066936 2.904628 2.488778 1.430652 3.794686 2.507953 2.819286 0.000000 2.684275 3.626563 2.427961 3.701129 2.483562 2.844346 1.406405 2.447705 3.825888 4.274997 0.000000 4.085500 4.843774 3.744997 2.413578 2.880588 2.477219 2.450624 1.413653 4.315524 3.788279 1.403095 0.000000 5.783949 4.138498 4.492187 5.147983 2.471673 2.842364 3.825580 4.298087 1.397126 2.431305 4.953836 5.147891 0.000000 6.558824 5.250145 5.328197 4.300611 2.874362 2.468451 4.323190 3.794749 2.451046 1.395983 5.146722 4.945562 1.422044 0.000000 4.034378 2.053269 2.759357 5.910602 2.171748 3.455828 2.784096 4.688098 1.088843 3.908127 4.179607 4.950837 2.164285 3.440426 0.000000 7.059097 6.389328 6.032756 2.579454 3.488807 2.199029 4.680779 2.745094 3.914883 1.095950 4.921846 4.150309 3.414701 2.140469 5.003710 0.000000 2.256506 3.864847 2.566988 4.585306 3.459067 3.936868 2.146942 3.440772 4.700333 5.367497 1.092707 2.174146 5.920254 6.210262 4.871459 6.001442 0.000000 4.688920 5.775636 4.593080 2.645839 3.976130 3.473049 3.435893 2.175767 5.411150 4.678736 2.165238 1.095630 6.217278 5.920881 6.030493 4.859562 2.501915 0.000000 6.443521 4.537760 5.144582 6.218731 3.457007 3.937508 4.710672 5.393235 2.156383 3.423516 5.930821 6.216998 1.095148 2.184949 2.487017 4.314656 6.846298 7.294147 0.000000 7.644264 6.251265 6.402651 4.944243 3.968936 3.459297 5.417697 4.672745 3.440818 2.165906 6.211876 5.915044 2.189825 1.094586 4.343491 2.462013 7.284101 6.839072 2.521681 0.000000 6.687904 7.191626 6.233783 1.016925 4.606439 3.394611 4.813828 2.085853 5.851063 3.921533 4.003692 2.606238 6.138386 5.317515 6.764319 3.544675 4.713722 2.395750 7.216487 5.946712 0.000000 7.098483 7.043890 6.344431 1.014699 4.153747 2.711210 4.875373 2.108630 5.093563 2.601334 4.547432 3.350130 5.012191 3.940242 6.131720 1.927335 5.497283 3.659878 6.024565 4.388345 1.738468 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,6,5,8,7,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s3s5;s4s6;s5;s6;s7;s8s11;s9;s10s13;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0150439 0.6363807 0.3911499 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= 5050 NPrTT= 26424 LenC2= 4725 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.12D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.604009237138 -644.720639761861 -0.116630524722 -644.883286921375 -0.162647159514 -644.199503463107 0.683783458268 -644.873090624685 -0.673587161579 -644.924160506484 -0.051069881798 -644.933556662341 -0.009396155857 -644.938074667919 -0.004518005578 -644.938213022984 -0.000138355065 -644.938223232363 -0.000010209379 -644.938274715051 -0.000051482687 -644.938272850343 0.000001864707 -644.938274982125 -0.000002131782 -644.938274996722 -0.000000014597 -644.938275088412 -0.000000091690 -644.938275114734 -0.000000026323 -644.938275115088 -0.000000000354 -644.938275115121 -0.000000000033 -644.938275115130 -0.000000000008 -644.938275115 19 6.419328712344e+02 -3.155305591555e+03 1.043169254957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 1.21D+03 3.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 5.47D+02 4.81D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 1.92D+00 1.57D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 1.43D-03 5.23D-03. 52 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 3.33D-07 8.69D-05. 14 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 5.44D-11 1.49D-06. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 1.26D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.217 2.436 177.622 0.003 0.008 49.743 554.609 41.338 452.608 -0.013 0.065 72.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.800S 2017-04-21T04:02:00.000+02:00 -18.77406 -18.77143 -14.18780 -14.04727 -9.98787 -9.95910 -9.94524 -9.94218 -9.92974 -9.92958 -9.92482 -9.92327 -9.92003 -9.91091 -1.08140 -0.92312 -0.88215 -0.81057 -0.77169 -0.72740 -0.69575 -0.68882 -0.63077 -0.58517 -0.57888 -0.54317 -0.51724 -0.49821 -0.47169 -0.46726 -0.45353 -0.44437 -0.42544 -0.41094 -0.39923 -0.38633 -0.38099 -0.38053 -0.36821 -0.32906 -0.32119 -0.31852 -0.29856 -0.24923 -0.24342 -0.23983 -0.23433 -0.21133 -0.19756 -0.11856 -0.07160 -0.05999 -0.00735 0.02335 0.03563 0.05990 0.08238 0.09805 0.11283 0.12405 0.12599 0.13868 0.15027 0.16551 0.16723 0.18030 0.19414 0.20327 0.21935 0.22428 0.24420 0.24733 0.24817 0.25450 0.28136 0.28150 0.29563 0.31299 0.31733 0.33092 0.33241 0.33774 0.33987 0.34436 0.36389 0.37029 0.38148 0.38754 0.38769 0.39399 0.39631 0.40917 0.41799 0.42318 0.43523 0.45608 0.47995 0.48685 0.50279 0.50634 0.54200 0.55052 0.56759 0.58184 0.59409 0.60173 0.60597 0.61999 0.63032 0.68409 0.69839 0.69939 0.72117 0.73775 0.75145 0.77622 0.78435 0.82040 0.85968 0.89318 0.91157 0.92428 0.94092 0.95971 0.97795 0.98632 1.02602 1.03165 1.08372 1.12957 1.14308 1.17071 1.19989 1.22288 1.27808 1.35218 1.35469 1.38526 1.45897 1.47399 1.59490 1.78394 22.22765 22.46517 22.56237 22.57581 22.59069 22.64218 22.68651 22.69069 22.75024 22.77693 31.36736 31.46019 41.48020 41.58565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.234921 -0.241926 0.017297 -0.669662 0.286440 0.305723 0.201878 0.318866 -0.384596 -0.363375 -0.416115 -0.460897 -0.237499 -0.263990 0.312103 0.193701 0.288348 0.228258 0.236722 0.234139 0.325838 0.323668 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 O O N N C C C C C C C C C C -0.234921 -0.241926 0.017297 -0.020157 0.286440 0.305723 0.201878 0.318866 -0.072493 -0.169673 -0.127766 -0.232639 -0.000777 -0.029851 0.00000 -3.34991500e+00 -1.13203925e+00 2.63707583e-03 2.03216813e+02 2.43604194e+00 1.77622231e+02 2.97183025e-03 7.53455484e-03 4.97428957e+01 -18.5381 -9.3935 -3.1440 -0.0003 0.0005 0.0011 5.0995 81.2171 97.2356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5168 81.2118 97.1994 187.4857 236.8833 306.6782 307.8896 343.8605 365.1920 392.5927 422.9062 468.0878 473.8251 486.5329 517.8121 558.0971 575.1764 627.8154 652.1899 682.0686 711.4502 751.9071 762.2084 783.4151 783.9935 839.2669 870.5829 959.7425 962.8168 984.4279 1006.2478 1010.6752 1045.2205 1113.0562 1155.9964 1163.9371 1180.4212 1192.6404 1201.8578 1274.7566 1320.3163 1339.9881 1380.0268 1410.5326 1418.4842 1453.9859 1465.9455 1540.1474 1577.7154 1599.2492 1628.3201 1650.9642 3124.4281 3137.9358 3143.2461 3166.1008 3183.8974 3211.1606 3565.2639 3702.5078 12.8690 5.0480 3.2857 4.3118 8.1980 4.7084 4.1999 9.4680 1.3526 6.8712 1.9905 2.5384 6.1023 1.3992 4.4879 3.7700 5.5920 7.7558 3.2361 7.3628 5.9142 1.7757 8.6541 5.7044 2.4310 1.5144 1.5186 1.3782 3.7769 1.3315 2.3338 1.3332 2.4212 2.1003 2.0299 1.8454 1.3210 1.5027 3.6262 1.6727 2.6489 3.1854 4.2967 4.0898 3.6223 2.5389 3.3364 4.6498 5.8156 6.1178 6.4333 1.2308 1.0857 1.0905 1.0903 1.0988 1.0936 1.0935 1.0459 1.1026 0.0003 0.0196 0.0183 0.0893 0.2710 0.2609 0.2346 0.6596 0.1063 0.6240 0.2098 0.3277 0.8072 0.1951 0.7090 0.6918 1.0900 1.8011 0.8110 2.0181 1.7637 0.5915 2.9622 2.0627 0.8804 0.6285 0.6781 0.7479 2.0629 0.7603 1.3923 0.8024 1.5584 1.5331 1.5982 1.4730 1.0845 1.2593 3.0861 1.6015 2.7206 3.3699 4.8213 4.7942 4.2942 3.1624 4.2244 6.4985 8.5291 9.2189 10.0499 1.9766 6.2448 6.3263 6.3469 6.4894 6.5319 6.6434 7.8332 8.9053 0.0251 0.0602 3.3537 3.7666 2.2993 9.8868 1.8783 0.3306 7.4709 0.7424 70.8788 44.4950 1.1531 125.4668 0.4106 15.8467 7.1920 4.0708 3.1359 3.0447 6.2126 80.0880 3.0765 3.7688 42.4084 44.9124 4.0357 2.0439 10.7525 1.2870 0.1230 1.9922 14.0967 10.9670 15.2562 168.0964 13.0480 39.3047 486.0923 41.5681 63.0489 44.9879 3.9026 47.5169 5.4409 4.8510 37.7200 48.7103 12.7575 180.6095 25.5574 310.1447 6.8541 16.7318 19.8384 24.9255 3.6611 13.5280 119.8553 27.1656 8 8 7 7 6 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