Gaussian 09 GINC-KIMIK2201 CBGUSER 000012030 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.0852999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,10,13,6,7,1,2,3,4,5/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s7;s8;s9s10;s1s10s11;s8;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-185418.inp" -scrdir="/scratch/" chk=000012030.chk nprocshared=24 mem=100GB #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 000012030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 14 14 14 13 20 6 6 7 7 9 10 9 11 14 12 12 13 13 15 16 17 18 19 1.3634 0.9691 1.2535 1.2536 1.2536 1.2538 1.4224 1.4222 1.395 1.395 1.4947 1.3947 1.3949 1.3948 1.3948 1.0873 1.0876 1.098 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 3 4 4 5 9 9 11 6 6 8 7 7 12 8 8 13 9 9 10 1 1 10 8 8 8 17 17 18 1 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 14 14 14 20 3 9 9 5 10 10 11 14 14 8 12 12 12 13 13 13 15 15 10 16 16 10 11 11 17 18 19 18 19 19 110.6515 122.2231 118.888 118.8889 122.2035 118.8988 118.8977 119.9935 121.3238 118.6826 120.9181 119.0798 120.0021 119.2645 120.7323 120.0032 120.0008 120.6774 119.3218 119.9987 120.0453 119.9559 121.0734 118.925 120.0016 110.2076 112.036 112.0244 104.7858 104.7853 112.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 2 2 3 3 4 4 5 5 11 11 14 14 9 9 14 14 9 9 9 11 11 11 6 6 8 8 7 7 13 13 7 7 12 12 8 8 15 15 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 11 8 12 8 12 12 13 12 13 6 12 6 12 13 15 13 15 17 18 19 17 18 19 10 16 10 16 9 16 9 16 1 11 1 11 1 10 1 10 -23.6158 156.3986 -179.9596 0.0119 0.0059 179.9775 -0.0009 179.9754 179.9813 -0.0424 179.9713 0.0 -0.075 179.9537 -0.0095 179.9884 -179.9644 0.0335 -179.9417 -63.6872 63.8115 0.0126 116.2671 -116.2342 -179.9623 0.0227 0.0095 179.9945 179.967 -0.018 -0.0095 -179.9945 0.0384 -179.9762 -179.9854 0.0 179.9952 0.0095 -0.0027 -179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4285 LenP2D= 15102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.30D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00834 0.01260 0.01391 0.01600 0.01769 0.01937 0.01979 0.02143 0.02155 0.02156 0.02160 0.02210 0.06322 0.06663 0.07255 0.09793 0.10031 0.15503 0.15655 0.15951 0.16010 0.16015 0.16410 0.21274 0.23102 0.23375 0.24772 0.24993 0.25001 0.25173 0.26298 0.28160 0.33041 0.33399 0.34230 0.34253 0.34510 0.35090 0.35831 0.38583 0.40171 0.42200 0.43129 0.45919 0.46190 0.46496 0.47938 0.56304 0.60100 0.64868 0.74060 0.81200 0.81923 0.87084 RFO step: Lambda=-6.22570720D-07. 1 2 0.00061895 0.00000033 0.00000023 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.57949 1.93694 2.44110 2.44088 2.41678 2.50020 2.80831 2.75649 2.72486 2.66099 2.85918 2.65109 2.65719 2.71794 2.67702 2.06613 2.06627 2.08268 2.08517 2.08515 1.87476 2.15390 2.05682 2.07247 2.13603 2.10008 2.04708 2.03635 2.18382 2.06301 2.13921 2.01655 2.12743 2.07360 2.10552 2.10407 2.15078 2.09372 2.03869 2.09017 2.09376 2.09925 2.15980 2.06580 2.05758 1.92143 1.94538 1.94561 1.90507 1.90500 1.83922 0.00012 3.14157 -3.13836 0.00300 0.00359 -3.13823 0.00164 -3.14080 -3.14052 0.00023 3.14156 0.00021 0.00036 -3.14099 0.00050 -3.14151 -3.14146 -0.00028 3.14104 -1.02548 1.02431 -0.00015 2.11651 -2.11688 3.14120 -0.00009 -0.00062 3.14127 3.14109 -0.00081 0.00034 -3.14156 0.00105 -3.14040 -3.14140 0.00033 3.14096 -0.00077 -0.00023 3.14123 -0.00016 0.00007 -0.00006 -0.00011 -0.00017 0.00007 0.00001 -0.00004 -0.00006 -0.00002 0.00001 0.00009 0.00005 0.00005 0.00000 0.00000 -0.00008 -0.00011 0.00000 0.00002 -0.00008 -0.00014 0.00015 -0.00001 -0.00016 -0.00008 0.00025 0.00002 -0.00004 0.00001 -0.00010 0.00014 -0.00003 -0.00019 0.00024 -0.00005 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00009 -0.00009 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00012 -0.00005 -0.00016 -0.00013 -0.00012 -0.00027 -0.00001 0.00002 -0.00007 0.00008 0.00006 0.00022 0.00019 0.00000 0.00005 -0.00002 -0.00012 -0.00010 0.00005 0.00003 -0.00003 0.00004 0.00015 -0.00019 -0.00003 -0.00007 0.00010 0.00009 -0.00003 -0.00006 -0.00019 0.00028 -0.00009 -0.00020 0.00031 -0.00011 -0.00004 0.00001 0.00003 0.00006 -0.00005 -0.00001 0.00004 -0.00013 0.00009 0.00011 0.00019 0.00016 -0.00026 -0.00022 -0.00001 0.00020 0.00004 -0.00011 0.00011 -0.00021 0.00000 -0.00168 -0.00110 -0.00148 -0.00091 -0.00009 -0.00032 -0.00027 -0.00050 -0.00011 -0.00022 0.00005 -0.00005 -0.00008 -0.00020 0.00002 -0.00026 -0.00038 -0.00016 0.00025 -0.00004 0.00046 0.00018 0.00041 0.00070 -0.00016 0.00012 -0.00100 -0.00083 -0.00041 -0.00025 0.00055 0.00039 0.00065 0.00049 -0.00014 0.00034 0.00006 0.00001 -0.00011 0.00053 0.00003 -0.00033 0.00006 -0.00012 -0.00004 -0.00007 -0.00008 0.00000 -0.00007 0.00002 -0.00006 -0.00013 -0.00006 0.00000 -0.00037 -0.00052 0.00025 0.00027 -0.00033 0.00008 0.00025 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00004 0.00010 -0.00004 -0.00006 0.00003 -0.00001 -0.00002 -0.00008 0.00017 -0.00009 -0.00010 -0.00002 -0.00011 0.00023 0.00016 -0.00015 -0.00068 -0.00035 0.00017 0.00018 0.00013 0.00014 0.00003 0.00001 0.00042 0.00040 0.00015 0.00014 0.00024 0.00023 -0.00028 0.00022 -0.00037 0.00014 -0.00014 0.00007 -0.00020 -0.00004 0.00016 -0.00011 -0.00008 -0.00009 -0.00007 -0.00008 0.00012 0.00013 0.00014 0.00015 0.00008 -0.00025 0.00005 -0.00027 0.00005 0.00035 -0.00045 -0.00014 -0.00026 0.00029 -0.00010 -0.00012 -0.00023 0.00026 0.00002 -0.00031 -0.00001 -0.00004 0.00001 0.00015 0.00011 0.00000 -0.00002 0.00000 -0.00018 -0.00023 -0.00001 0.00003 -0.00040 -0.00048 0.00040 0.00008 -0.00036 0.00001 0.00035 0.00006 -0.00001 -0.00005 -0.00016 0.00030 -0.00014 -0.00023 0.00030 -0.00007 0.00006 -0.00003 -0.00003 0.00009 -0.00006 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00017 0.00005 -0.00003 -0.00006 -0.00015 -0.00047 -0.00031 0.00007 0.00029 -0.00008 0.00014 -0.00165 -0.00110 -0.00106 -0.00051 0.00005 -0.00019 -0.00003 -0.00027 -0.00040 0.00001 -0.00032 0.00009 -0.00022 -0.00014 -0.00018 -0.00030 -0.00022 -0.00027 0.00016 -0.00013 0.00039 0.00010 0.00053 0.00082 -0.00002 0.00027 -0.00092 -0.00108 -0.00036 -0.00052 0.00059 0.00075 0.00020 0.00035 2.57923 1.93723 2.44100 2.44076 2.41655 2.50046 2.80833 2.75619 2.72485 2.66096 2.85920 2.65125 2.65730 2.71794 2.67700 2.06613 2.06609 2.08245 2.08516 2.08518 1.87436 2.15342 2.05722 2.07254 2.13567 2.10008 2.04743 2.03641 2.18382 2.06296 2.13904 2.01686 2.12729 2.07337 2.10582 2.10400 2.15084 2.09369 2.03866 2.09026 2.09371 2.09922 2.15976 2.06584 2.05758 1.92144 1.94555 1.94566 1.90504 1.90495 1.83906 -0.00035 3.14126 -3.13829 0.00329 0.00351 -3.13809 -0.00001 3.14129 -3.14158 -0.00028 -3.14157 0.00003 0.00033 -3.14126 0.00010 -3.14150 3.14141 -0.00020 3.14083 -1.02562 1.02413 -0.00045 2.11629 -2.11715 3.14136 -0.00022 -0.00023 3.14137 -3.14157 0.00001 0.00032 -3.14129 0.00013 -3.14149 3.14142 -0.00019 3.14155 -0.00002 -0.00003 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000069 0.003506 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.733118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 14 14 14 13 20 6 6 7 7 9 10 9 11 14 12 12 13 13 15 16 17 18 19 1.365 1.025 1.2918 1.2917 1.2789 1.323 1.4861 1.4587 1.4419 1.4081 1.513 1.4029 1.4061 1.4383 1.4166 1.0933 1.0934 1.1021 1.1034 1.1034 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 13 2 2 3 4 4 5 9 9 11 6 6 8 7 7 12 8 8 13 9 9 10 1 1 10 8 8 8 17 17 18 1 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 14 14 14 20 3 9 9 5 10 10 11 14 14 8 12 12 12 13 13 13 15 15 10 16 16 10 11 11 17 18 19 18 19 19 107.4157 123.4093 117.8471 118.7436 122.3857 120.3255 117.2888 116.6741 125.124 118.202 122.5675 115.54 121.8925 118.8087 120.6372 120.5541 123.2306 119.9611 116.8083 119.7578 119.9639 120.2783 123.7473 118.3618 117.8909 110.0896 111.462 111.4751 109.1525 109.1487 105.3793 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 2 2 3 3 4 4 5 5 11 11 14 14 9 9 14 14 9 9 9 11 11 11 6 6 8 8 7 7 13 13 7 7 12 12 8 8 15 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 10 11 8 12 8 12 12 13 12 13 6 12 6 12 13 15 13 15 17 18 19 17 18 19 10 16 10 16 9 16 9 16 1 11 1 11 1 10 1 0.0068 179.9987 -179.8149 0.1718 0.2058 -179.8074 0.094 180.0457 -179.9386 0.0131 -180.002 0.0121 0.0205 -179.9654 0.0287 -179.9954 180.0078 -0.0162 179.9686 -58.7558 58.6889 -0.0086 121.267 -121.2883 179.9775 -0.0052 -0.0357 179.9816 -180.0289 -0.0462 0.0194 -179.9979 0.0601 -179.9318 180.0109 0.019 179.9637 -0.044 -0.013 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.0852999999999 AuxInfo=1/0/N:14,11,12,8,9,10,13,6,7,1,2,3,4,5/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s7;s8;s9s10;s1s10s11;s8;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.270330 0.000000 6.284799 2.195191 0.000000 4.078228 4.773937 6.193927 0.000000 2.468472 6.191598 7.023867 2.195165 0.000000 5.575267 1.253547 1.253633 4.977584 5.974446 0.000000 2.825744 4.975479 5.975033 1.253629 1.253759 4.858543 0.000000 3.652191 3.577324 2.746556 4.933073 4.949029 2.451127 4.211773 0.000000 4.152946 2.305921 2.306003 4.106802 4.720962 1.422374 3.710171 1.394959 0.000000 2.401492 4.103104 4.720788 2.305924 2.306021 3.708884 1.422155 2.789696 2.415902 0.000000 2.375664 4.721905 4.140254 4.721631 4.136305 3.723877 3.721959 1.394960 2.416062 2.415836 0.000000 3.669025 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13222 0.85950 0.94704 0.87969 1.02464 1.23377 1.23127 0.19560 0.39870 0.46531 1.13267 0.85888 0.98578 0.92087 1.37832 0.89754 1.04516 0.43813 0.17251 0.36036 1.13266 0.85887 0.98481 0.92754 1.01461 1.27255 1.03958 0.23778 0.34506 0.36839 1.13269 0.85885 0.98869 0.92519 1.38039 0.89389 1.03959 0.43390 0.16704 0.35133 1.13261 0.85896 0.97660 0.93208 1.03299 1.23673 1.07429 0.25184 0.35721 0.38245 1.15951 0.83051 0.89614 0.58683 1.00648 0.98191 0.98650 0.14319 0.07669 0.30640 1.15950 0.83052 0.89536 0.58463 1.00435 0.98197 0.98888 0.14736 0.06639 0.30258 1.17441 0.81384 0.76919 0.35230 0.95059 0.92129 0.71486 -0.06033 -0.24450 0.18038 1.17420 0.81386 0.75905 0.34963 0.84403 0.92249 0.88032 -0.06746 -0.17183 0.22027 1.17415 0.81396 0.75831 0.30717 0.84589 0.91180 0.90545 -0.09820 -0.14303 0.23829 1.17429 0.81401 0.74968 0.56162 0.90143 0.95878 0.79727 0.11807 0.20672 0.23181 1.17434 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6.441377 2.274755 0.000000 4.220316 4.744426 6.297064 0.000000 2.558567 6.238118 7.186986 2.280049 0.000000 5.682272 1.291776 1.291658 5.032709 6.082951 0.000000 2.942368 4.953546 6.078326 1.278902 1.323049 4.906977 0.000000 3.702264 3.710714 2.884612 5.078559 5.076245 2.567998 4.321182 0.000000 4.197583 2.381300 2.392282 4.187443 4.805835 1.486092 3.755019 1.441936 0.000000 2.472484 4.102949 4.815281 2.376373 2.376512 3.752015 1.458673 2.862622 2.429710 0.000000 2.388978 4.806084 4.284566 4.821971 4.213198 3.816225 3.791525 1.408137 2.425906 2.445744 0.000000 3.738892 2.697182 3.620400 2.784951 3.649821 2.444240 2.466107 2.486925 1.402897 1.406123 2.816059 0.000000 1.365009 5.008693 5.108236 3.678695 2.798884 4.317603 2.516865 2.485153 2.833655 1.438273 1.416618 2.470219 0.000000 4.890390 4.400737 2.744024 6.574660 6.542901 3.112434 5.832796 1.513014 2.622752 4.374131 2.507141 3.901653 3.840459 0.000000 2.568060 5.803455 4.993035 5.775642 4.845516 4.727372 4.656820 2.171642 3.430173 3.423254 1.093348 3.908964 2.144599 2.696979 0.000000 4.638627 2.314344 3.907226 2.463037 3.994117 2.619467 2.681212 3.473350 2.167021 2.173283 3.909444 1.093423 3.463121 4.786834 5.002387 0.000000 4.778818 5.467629 3.834879 7.152547 6.777295 4.187596 6.261177 2.156244 3.508353 4.830174 2.565313 4.642132 3.981906 1.102106 2.282384 5.620287 0.000000 5.590902 4.349317 2.502606 6.985100 7.120273 3.101460 6.338707 2.174497 2.954919 4.904030 3.253487 4.276926 4.507779 1.103425 3.478089 5.048972 1.797259 0.000000 5.591484 4.347337 2.505050 6.984815 7.119855 3.101043 6.338368 2.174654 2.954712 4.904012 3.253743 4.276581 4.508106 1.103414 3.478498 5.048433 1.797209 1.755240 0.000000 1.024982 6.571173 6.987889 3.641096 1.654918 6.086126 2.395204 4.420483 4.638183 2.480385 3.232104 3.877247 1.936840 5.730176 3.564622 4.599626 5.722479 6.394356 6.394892 0.000000 1.1561145 0.4874294 0.3435954 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4267 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.64D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -754.406577837480 -754.475987394164 -0.069409556684 -752.220433794354 2.255553599810 -754.645695634696 -2.425261840343 -754.667910235871 -0.022214601175 -754.717450453711 -0.049540217840 -754.857452629920 -0.140002176209 -754.887976479425 -0.030523849505 -754.888048975104 -0.000072495679 -754.889699083510 -0.001650108406 -754.889804602323 -0.000105518813 -754.889809541499 -0.000004939176 -754.889757124996 0.000052416504 -754.889756732038 0.000000392958 -754.889757324199 -0.000000592161 -754.889757260643 0.000000063556 -754.889757464172 -0.000000203529 -754.889757467687 -0.000000003515 -754.889757467966 -0.000000000279 -754.889757468147 -0.000000000181 -754.889757468147 0.000000000000 -754.889757468 21 7.529913996370e+02 -3.560665942089e+03 1.156607351484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69494180. IVT= 92462 IEndB= 92462 NGot= 13421772800 MDV= 13354069333 LenX= 13354069333 LenY= 13354045788 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60161507e-02 -1.61983457e+00 -2.64260866e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.024782298 -0.040222985 0.000824593 0.009218577 0.052220287 0.000039025 -0.045472102 -0.019363158 0.000010573 -0.003210104 0.044646465 0.001661239 0.057996933 -0.031244455 -0.004956119 0.003508583 0.003917376 -0.000174561 -0.024836751 0.016609544 -0.000267286 -0.014651391 -0.027831131 0.001289605 0.031098300 0.002623069 0.000122750 -0.023452522 0.011311637 -0.001182882 -0.003549980 -0.001256121 0.003209921 -0.002628985 0.014626894 -0.000381653 0.018387050 -0.022455815 -0.001537870 0.003398089 -0.028772372 -0.000574804 0.001214989 -0.002775940 -0.000271260 0.000174080 0.003956750 0.000114394 0.006315455 -0.006207578 0.000026680 -0.007640198 0.005794271 -0.002056403 -0.007872242 0.005678247 0.002104835 0.026784517 0.018745014 0.001999224 0.057996933 0.018584844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.920637797359 -754.920658799501 -0.000021002142 -754.920648964178 0.000009835323 -754.920659085089 -0.000010120911 -754.920659670071 -0.000000584982 -754.920659719009 -0.000000048938 -754.920659724782 -0.000000005773 -754.920659726928 -0.000000002146 -754.920659726982 -0.000000000054 -754.920659726996 -0.000000000014 -754.920659726988 0.000000000008 -754.920659727 11 7.517823822052e+02 -3.518612179556e+03 1.136431286438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69494180. IVT= 92462 IEndB= 92462 NGot= 13421772800 MDV= 13354069333 LenX= 13354069333 LenY= 13354045788 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= 11628 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 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 -18.838595 -18.837767 -18.836147 -18.816816 -18.815271 -14.248784 -14.230015 -10.040777 -10.013933 -10.005081 -9.990949 -9.977258 -9.958174 -9.924976 -1.145176 -1.127211 -1.029614 -0.985916 -0.970824 -0.859092 -0.799233 -0.764181 -0.713945 -0.682091 -0.631935 -0.606870 -0.582141 -0.529623 -0.522856 -0.505437 -0.501801 -0.487404 -0.484892 -0.469399 -0.451644 -0.444058 -0.419599 -0.417905 -0.395632 -0.385373 -0.370486 -0.357558 -0.345781 -0.303904 -0.293178 -0.286030 -0.284167 -0.279773 -0.272381 -0.260837 -0.252951 -0.172636 -0.153256 -0.083552 -0.067107 0.013403 0.038575 0.048054 0.051392 0.079510 0.096675 0.115285 0.121403 0.124347 0.131801 0.146386 0.149986 0.155290 0.176440 0.186137 0.207480 0.210431 0.216815 0.230249 0.236978 0.268143 0.280727 0.287894 0.289315 0.302463 0.317545 0.320780 0.333187 0.345709 0.347122 0.356836 0.358070 0.389782 0.391206 0.420283 0.440957 0.459384 0.469371 0.497862 0.498767 0.504383 0.525541 0.535838 0.540853 0.557625 0.567414 0.596799 0.633397 0.643030 0.650633 0.655787 0.670595 0.696461 0.699816 0.704960 0.731382 0.740992 0.780077 0.831107 0.855798 0.867856 0.886087 0.900917 0.907358 0.962399 0.976651 1.005964 1.012378 1.057487 1.068489 1.068969 1.086870 1.138495 1.252016 1.289581 1.335253 1.357575 1.380263 1.509913 1.561589 1.677523 1.728046 1.777432 22.199099 22.484342 22.541755 22.591512 22.608652 22.645799 22.720787 31.302586 31.334048 41.410096 41.436428 41.487304 41.518067 41.549214 29.116435 29.116985 29.115411 29.116507 29.116606 22.046891 22.046955 15.955756 15.953254 15.954017 15.956310 15.952589 15.953134 15.955305 2.479559 2.493497 2.547862 2.835063 2.814541 1.667521 1.912316 1.810129 1.748088 2.089624 1.842109 1.544546 2.169636 2.331485 2.105062 1.667075 1.918787 1.687565 1.909332 2.433281 2.440435 1.391428 1.286977 1.506049 1.225236 1.709640 1.259929 2.060353 1.499177 2.465902 2.445437 1.346830 2.462314 2.601195 2.416652 1.813545 2.596856 2.525038 2.511398 1.702662 2.076056 3.050593 2.336797 3.120621 2.035607 1.697127 1.485832 1.844685 2.230964 2.249965 2.439375 1.600080 0.920761 2.141309 2.562309 2.455586 2.051528 1.359535 1.769190 2.252663 1.397778 1.730663 1.708930 1.755055 1.438238 1.954187 2.189387 1.466144 2.754951 2.173742 1.922514 1.887977 1.553639 2.449221 1.568557 2.572522 1.999666 1.792650 2.332020 2.255853 1.829900 2.268989 2.608207 3.065545 2.102846 2.638887 2.927207 2.196243 2.590727 2.534807 2.529132 2.606955 2.323988 2.566950 2.279444 2.321699 2.348128 2.252979 2.411948 2.588654 2.669824 2.517645 2.627430 2.560572 2.782028 2.923335 2.858940 2.813603 2.753733 2.928831 3.009128 2.534167 2.859511 2.706493 2.752705 2.954179 3.821529 2.890761 4.069872 4.866318 4.829056 5.223166 5.305292 5.291922 57.412464 57.415032 57.408510 57.402372 57.387953 57.396277 57.383748 80.066422 80.066677 105.851943 105.851129 105.844287 105.839549 105.837698 7.517823822052D+02 PT1494.800S 2017-04-17T02:04:24.000+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 O O O O O N N C C C C C C C H H H H H H -0.367730 -0.190222 -0.181848 -0.171569 -0.235761 0.025860 0.038456 0.427966 0.275432 0.286221 -0.513655 -0.532094 0.158973 -0.777083 0.288630 0.340817 0.224284 0.262263 0.261272 0.379788 0.00000 -14.24878 -14.23002 -10.04078 -10.01393 -10.00508 -9.99095 -9.97726 -9.95817 -9.92498 -1.14518 -1.12721 -1.02961 -0.98592 -0.97082 -0.85909 -0.79923 -0.76418 -0.71395 -0.68209 -0.63193 -0.60687 -0.58214 -0.52962 -0.52286 -0.50544 -0.50180 -0.48740 -0.48489 -0.46940 -0.45164 -0.44406 -0.41960 -0.41791 -0.39563 -0.38537 -0.37049 -0.35756 -0.34578 -0.30390 -0.29318 -0.28603 -0.28417 -0.27977 -0.27238 -0.26084 -0.25295 -0.17264 -0.15326 -0.08355 -0.06711 0.01340 0.03857 0.04805 0.05139 0.07951 0.09668 0.11529 0.12140 0.12435 0.13180 0.14639 0.14999 0.15529 0.17644 0.18614 0.20748 0.21043 0.21681 0.23025 0.23698 0.26814 0.28073 0.28789 0.28931 0.30246 0.31755 0.32078 0.33319 0.34571 0.34712 0.35684 0.35807 0.38978 0.39121 0.42028 0.44096 0.45938 0.46937 0.49786 0.49877 0.50438 0.52554 0.53584 0.54085 0.55762 0.56741 0.59680 0.63340 0.64303 0.65063 0.65579 0.67059 0.69646 0.69982 0.70496 0.73138 0.74099 0.78008 0.83111 0.85580 0.86786 0.88609 0.90092 0.90736 0.96240 0.97665 1.00596 1.01238 1.05749 1.06849 1.06897 1.08687 1.13849 1.25202 1.28958 1.33525 1.35757 1.38026 1.50991 1.56159 1.67752 1.72805 1.77743 22.19910 22.48434 22.54175 22.59151 22.60865 22.64580 22.72079 31.30259 31.33405 41.41010 41.43643 41.48730 41.51807 41.54921 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 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 -18.83859 -18.83777 -18.83615 -18.81682 -18.81527 -14.24878 -14.23002 -10.04078 -10.01393 -10.00508 -9.99095 -9.97726 -9.95817 -9.92498 -1.14518 -1.12721 -1.02961 -0.98592 -0.97082 -0.85909 -0.79923 -0.76418 -0.71395 -0.68209 -0.63193 -0.60687 -0.58214 -0.52962 -0.52286 -0.50544 -0.50180 -0.48740 -0.48489 -0.46940 -0.45164 -0.44406 -0.41960 -0.41791 -0.39563 -0.38537 -0.37049 -0.35756 -0.34578 -0.30390 -0.29318 -0.28603 -0.28417 -0.27977 -0.27238 -0.26084 -0.25295 -0.17264 -0.15326 -0.08355 -0.06711 0.01340 0.03857 0.04805 0.05139 0.07951 0.09668 0.11529 0.12140 0.12435 0.13180 0.14639 0.14999 0.15529 0.17644 0.18614 0.20748 0.21043 0.21681 0.23025 0.23698 0.26814 0.28073 0.28789 0.28931 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-0.63458 -0.19784 0.12791 -0.01540 0.19829 -0.02726 -0.16144 -0.01639 0.00350 -0.01135 -0.01351 0.03298 -0.02410 0.03843 -0.00798 -0.01033 -0.01681 -0.01208 -0.02064 0.03271 0.00417 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 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0.19625 0.37803 0.48781 1.13276 0.85881 0.99186 0.93087 1.36424 0.87658 1.04505 0.44221 0.18479 0.37047 1.13276 0.85882 0.99091 0.93511 0.97731 1.27338 1.03719 0.23686 0.37920 0.37471 1.13278 0.85878 0.99540 0.93239 1.37112 0.87426 1.03713 0.43457 0.17236 0.35373 1.13273 0.85890 0.98199 0.94835 1.00977 1.19177 1.09430 0.27750 0.35178 0.41174 1.15967 0.83047 0.89391 0.64993 0.98045 0.96222 0.96487 0.14061 0.08281 0.31392 1.15965 0.83048 0.89199 0.64991 0.98130 0.95924 0.97056 0.15713 0.05898 0.30991 1.17449 0.81390 0.76801 0.38960 0.93822 0.89949 0.70909 -0.06817 -0.25484 0.18392 1.17434 0.81390 0.75567 0.43753 0.82157 0.89242 0.86879 -0.07177 -0.18292 0.22828 1.17425 0.81401 0.75524 0.36015 0.82809 0.88635 0.89887 -0.11129 -0.18880 0.24721 1.17432 0.81404 0.74971 0.56851 0.89230 0.95094 0.79553 0.09624 0.20022 0.24543 1.17435 0.81394 0.75624 0.60629 0.90471 0.99388 0.72359 0.22016 0.15154 0.18612 1.17447 0.81390 0.78152 0.30804 0.86649 0.89259 0.76854 0.03745 0.06348 0.17562 1.17418 0.81430 0.72659 0.72760 0.89037 0.90723 0.94134 0.14188 0.20688 0.23665 0.50848 0.21180 0.49496 0.16836 0.51228 0.26214 0.50203 0.23579 0.50206 0.23598 0.44303 0.17916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N C C C C C C C H H H H H H -0.357961 -0.197651 -0.196237 -0.162508 -0.258829 0.021149 0.030842 0.446293 0.262190 0.335935 -0.487233 -0.530809 0.117899 -0.767004 0.279722 0.336679 0.225580 0.262175 0.261958 0.377808 0.00000 -9.73332020e-02 -1.64814740e+00 -1.45351012e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2474 -4.1892 -0.0369 4.1966 -97.9276 -85.5437 -78.1551 5.9197 0.3581 -0.0703 -10.7188 1.6651 9.0537 5.9197 0.3581 -0.0703 15.4993 -19.4179 4.2223 -11.1522 -40.4023 1.0775 0.7474 7.2148 1.3152 0.4103 -2708.2760 -1139.9146 -79.2369 -11.2347 21.3268 34.8924 -5.2540 14.9982 -5.2478 -653.0438 -391.1179 -200.6143 -1.8143 6.8118 -4.5800 0 -754.9206597 3.571E-9 7.616E-5 -7.9691508,1.2379737,6.7311772,4.4011669,0.2662171,-0.0522414 C01 [X(C7H6N2O5)] -0.0973332 -1.6481474 -0.0145351 @ -0.000214774 -0.000072235 0.000035791 -0.000125425 -0.000047646 -0.000005393 0.000071377 0.000101707 -0.000005627 0.000036770 -0.000169934 -0.000046312 0.000149648 0.000099456 0.000013856 0.000034226 -0.000069914 0.000021214 -0.000232437 0.000071588 0.000115314 0.000027532 0.000018960 -0.000030795 -0.000095479 -0.000008652 -0.000019104 0.000150982 -0.000011555 -0.000057114 -0.000002169 0.000015176 0.000048141 0.000097650 0.000108279 0.000040990 0.000102008 -0.000048968 -0.000037084 0.000049785 -0.000078518 0.000028192 -0.000001925 -0.000000780 0.000005179 -0.000000968 -0.000082346 -0.000016476 -0.000031748 0.000104761 -0.000004844 -0.000018380 -0.000008584 -0.000013547 -0.000022256 0.000005298 -0.000002728 0.000025582 0.000073907 -0.000069651 192.0852999999999 AuxInfo=1/0/N:14,11,12,8,9,10,13,6,7,1,2,3,4,5/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s7;s8;s9s10;s1s10s11;s8;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000012030 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,10,13,6,7,1,2,3,4,5/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s7;s8;s9s10;s1s10s11;s8;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22340.inp" -scrdir="/scratch/" chk=000012030-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 000012030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000076 0.005449 0.001102 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.716327e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.4778273486 152 360 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,11,12,8,9,10,13,6,7,1,2,3,4,5/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s7;s8;s9s10;s1s10s11;s8;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.350182 0.000000 6.441377 2.274755 0.000000 4.220317 4.744427 6.297064 0.000000 2.558567 6.238119 7.186986 2.280050 0.000000 5.682272 1.291776 1.291658 5.032709 6.082951 0.000000 2.942368 4.953547 6.078326 1.278903 1.323049 4.906977 0.000000 3.702265 3.710715 2.884612 5.078560 5.076246 2.567998 4.321182 0.000000 4.197583 2.381300 2.392282 4.187443 4.805834 1.486092 3.755019 1.441937 0.000000 2.472485 4.102949 4.815281 2.376372 2.376512 3.752015 1.458673 2.862623 2.429710 0.000000 2.388978 4.806084 4.284565 4.821971 4.213198 3.816225 3.791524 1.408137 2.425905 2.445744 0.000000 3.738892 2.697183 3.620400 2.784952 3.649821 2.444239 2.466107 2.486925 1.402897 1.406123 2.816058 0.000000 1.365009 5.008694 5.108236 3.678694 2.798883 4.317603 2.516864 2.485154 2.833655 1.438273 1.416618 2.470219 0.000000 4.890390 4.400738 2.744025 6.574660 6.542901 3.112434 5.832796 1.513014 2.622752 4.374131 2.507141 3.901653 3.840459 0.000000 2.568060 5.803455 4.993035 5.775642 4.845516 4.727372 4.656820 2.171642 3.430173 3.423254 1.093348 3.908963 2.144599 2.696979 0.000000 4.638628 2.314344 3.907226 2.463038 3.994118 2.619467 2.681212 3.473351 2.167021 2.173283 3.909444 1.093424 3.463121 4.786834 5.002387 0.000000 4.778819 5.467630 3.834879 7.152548 6.777295 4.187596 6.261177 2.156244 3.508354 4.830175 2.565314 4.642131 3.981907 1.102106 2.282385 5.620287 0.000000 5.590902 4.349317 2.502606 6.985100 7.120272 3.101460 6.338707 2.174497 2.954919 4.904030 3.253487 4.276925 4.507779 1.103425 3.478090 5.048971 1.797260 0.000000 5.591484 4.347337 2.505050 6.984815 7.119854 3.101043 6.338367 2.174653 2.954711 4.904012 3.253742 4.276580 4.508106 1.103414 3.478498 5.048432 1.797209 1.755241 0.000000 1.024982 6.571173 6.987889 3.641097 1.654919 6.086125 2.395204 4.420483 4.638182 2.480385 3.232103 3.877247 1.936840 5.730176 3.564621 4.599626 5.722479 6.394355 6.394891 0.000000 C7H6N2O5 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 0 192.0852999999999 AuxInfo=1/0/N:14,11,12,8,9,10,13,6,7,1,2,3,4,5/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s7;s8;s9s10;s1s10s11;s8;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1561144 0.4874294 0.3435954 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= 4656 NPrTT= 24622 LenC2= 4267 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.64D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -754.409113096966 -754.479219579737 -0.070106482771 -752.161576695587 2.317642884150 -754.550882775983 -2.389306080396 -754.390391978121 0.160490797862 -754.871971225543 -0.481579247422 -754.879900333722 -0.007929108179 -754.913713919593 -0.033813585871 -754.917019508997 -0.003305589404 -754.920170581957 -0.003151072960 -754.920540813058 -0.000370231101 -754.920566364316 -0.000025551258 -754.920595345272 -0.000028980956 -754.920601149959 -0.000005804687 -754.920602280618 -0.000001130658 -754.920661525191 -0.000059244573 -754.920661515050 0.000000010140 -754.920661495998 0.000000019052 -754.920661665438 -0.000000169440 -754.920661761454 -0.000000096015 -754.920661764799 -0.000000003346 -754.920661765086 -0.000000000287 -754.920661765278 -0.000000000192 -754.920661765294 -0.000000000017 -754.920661765300 -0.000000000006 -754.920661765 25 7.517823703035e+02 -3.518612113355e+03 1.136431253937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 7.47D+02 1.52D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 7.38D+02 6.78D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 2.53D+00 1.71D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 4.17D-03 6.63D-03. 54 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 1.57D-06 1.35D-04. 16 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 8.62D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 1.74D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.055 -3.944 138.872 0.014 -0.014 45.928 444.803 -0.244 396.275 0.177 -0.152 68.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783.800S 2017-04-17T02:07:51.000+02:00 -18.83859 -18.83777 -18.83615 -18.81682 -18.81527 -14.24878 -14.23002 -10.04078 -10.01393 -10.00508 -9.99095 -9.97726 -9.95817 -9.92498 -1.14518 -1.12721 -1.02961 -0.98592 -0.97082 -0.85909 -0.79923 -0.76418 -0.71395 -0.68209 -0.63193 -0.60687 -0.58214 -0.52962 -0.52286 -0.50544 -0.50180 -0.48740 -0.48489 -0.46940 -0.45164 -0.44406 -0.41960 -0.41790 -0.39563 -0.38537 -0.37049 -0.35756 -0.34578 -0.30390 -0.29318 -0.28603 -0.28417 -0.27977 -0.27238 -0.26084 -0.25295 -0.17264 -0.15326 -0.08355 -0.06711 0.01340 0.03857 0.04805 0.05139 0.07951 0.09667 0.11528 0.12140 0.12435 0.13180 0.14638 0.14998 0.15529 0.17644 0.18614 0.20748 0.21043 0.21681 0.23025 0.23698 0.26814 0.28073 0.28789 0.28931 0.30246 0.31754 0.32078 0.33319 0.34571 0.34712 0.35683 0.35807 0.38978 0.39120 0.42028 0.44096 0.45939 0.46937 0.49786 0.49877 0.50438 0.52554 0.53584 0.54085 0.55763 0.56741 0.59680 0.63340 0.64303 0.65063 0.65579 0.67060 0.69646 0.69981 0.70496 0.73138 0.74099 0.78008 0.83111 0.85580 0.86785 0.88609 0.90092 0.90736 0.96240 0.97665 1.00596 1.01238 1.05748 1.06849 1.06897 1.08687 1.13849 1.25202 1.28958 1.33525 1.35757 1.38026 1.50991 1.56159 1.67752 1.72804 1.77743 22.19910 22.48434 22.54175 22.59151 22.60865 22.64580 22.72079 31.30259 31.33405 41.41010 41.43643 41.48730 41.51807 41.54921 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 O O O O O N N C C C C C C C H H H H H H -0.357956 -0.197652 -0.196236 -0.162508 -0.258827 0.021151 0.030840 0.446298 0.262180 0.335954 -0.487238 -0.530784 0.117865 -0.767006 0.279722 0.336674 0.225581 0.262174 0.261959 0.377808 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 O O O N N C C C C C C C 0.019852 -0.197652 -0.196236 -0.162508 -0.258827 0.021151 0.030840 0.446298 0.262180 0.335954 -0.207515 -0.194110 0.117865 -0.017291 0.00000 -1.09905267e-01 1.64741598e+00 -2.12812463e-07 1.83055234e+02 -3.94415372e+00 1.38871746e+02 1.43334552e-02 -1.43183723e-02 4.59284015e+01 -8.4105 -2.0013 -0.0008 -0.0001 0.0006 2.2287 15.8730 65.8628 103.3440 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 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