Gaussian 09 GINC-KIMIK2030 CBGUSER 000242647 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.16559999999987 0 1 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27807.inp" -scrdir="/scratch/" chk=000242647.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 8 14 15 24 6 6 15 11 8 9 10 16 17 12 18 13 19 12 13 20 21 15 22 23 1.8202 1.8056 1.3843 0.9953 1.2205 1.2207 1.204 1.4776 1.4914 1.4068 1.4066 1.1072 1.1152 1.393 1.0913 1.3934 1.0908 1.4042 1.4038 1.096 1.096 1.4902 1.1096 1.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 15 3 3 4 8 8 9 1 1 1 7 7 16 7 7 12 7 7 13 6 6 12 9 9 11 10 10 11 1 1 1 15 15 22 2 2 5 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 24 4 11 11 9 10 10 7 16 17 16 17 17 12 18 18 13 19 19 12 13 13 11 20 20 11 21 21 15 22 23 22 23 23 5 14 14 102.6446 112.4778 124.7471 117.6418 117.611 120.0693 120.0625 119.8682 104.5657 110.6542 110.4063 112.8177 112.4318 106.0544 120.2787 120.0291 119.6899 120.2736 120.1376 119.5879 119.4583 119.4463 121.0953 119.2404 121.0066 119.753 119.2427 120.9948 119.7625 107.481 112.3197 107.7445 112.0757 110.6846 106.4805 119.8061 109.6373 130.5563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 24 24 3 3 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 6 6 13 13 6 6 12 12 1 1 22 22 23 23 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 14 14 14 15 15 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 7 16 17 15 22 23 5 14 12 13 12 13 1 16 17 1 16 17 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 9 20 9 20 10 21 10 21 2 5 2 5 2 5 -165.1248 73.1296 -43.9721 78.541 -45.1857 -162.1445 -0.491 179.6917 0.3083 -179.7713 -179.7981 0.1223 86.3016 -153.3867 -33.5009 -93.6983 26.6134 146.4993 179.8146 -0.737 -0.1855 179.2629 -179.7904 0.5658 0.2098 -179.4341 -0.0729 179.8873 -179.5231 0.437 0.0251 -179.9479 179.6709 -0.3021 -179.768 0.2713 0.313 -179.6477 179.7919 -0.2347 -0.2891 179.6843 -75.989 104.2196 47.8863 -131.9051 166.5946 -13.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5500 LenP2D= 18125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.38D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00407 0.00666 0.00910 0.00940 0.01547 0.01655 0.01926 0.02016 0.02062 0.02070 0.02099 0.02104 0.02122 0.02125 0.04374 0.06068 0.06492 0.07058 0.07330 0.09713 0.10509 0.11751 0.13743 0.13867 0.15934 0.15996 0.16002 0.16020 0.16609 0.18540 0.20596 0.22000 0.22543 0.22974 0.24042 0.24885 0.25000 0.25001 0.25006 0.25724 0.26681 0.28400 0.29957 0.31833 0.32073 0.32647 0.32894 0.33273 0.34109 0.34128 0.34189 0.34676 0.34740 0.36676 0.41560 0.41752 0.44749 0.45167 0.45553 0.47015 0.48395 0.49572 0.75962 0.95115 1.04198 RFO step: Lambda=-1.94497998D-08. 1 2 3 0.00165040 0.00000111 0.00000000 0.00000069 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.63090 3.59274 2.66465 1.88173 2.44053 2.44055 2.35774 2.80459 2.84915 2.68588 2.68412 2.08298 2.08094 2.65878 2.06981 2.66097 2.07028 2.66940 2.66735 2.06548 2.06547 2.85540 2.08122 2.07711 1.73010 1.90305 2.16507 2.05898 2.05914 2.10166 2.10468 2.07681 1.89919 1.87058 1.85261 1.95275 1.96361 1.91987 2.11069 2.08335 2.08913 2.11136 2.08508 2.08674 2.07660 2.07654 2.13004 2.06911 2.12964 2.08444 2.06831 2.12910 2.08578 1.94691 1.89069 1.84576 1.94231 1.90983 1.92603 2.13132 1.93696 2.21484 -2.99336 1.17513 -0.87612 1.44690 -0.69670 -2.76149 -0.01415 3.11670 0.00166 -3.13832 -3.14073 0.00247 1.48205 -2.73757 -0.56584 -1.64952 0.41405 2.58578 3.14154 -0.00340 -0.00992 3.12832 3.14075 -0.00087 0.00904 -3.13258 0.00438 -3.13718 -3.13385 0.00778 -0.00266 3.13808 3.13896 -0.00348 -3.13769 0.00387 0.00224 -3.13939 3.13683 -0.00393 -0.00309 3.13933 -1.33254 1.79767 0.78126 -2.37172 2.91443 -0.23854 -0.00005 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00011 0.00010 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00005 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00009 -0.00004 -0.00014 0.00000 -0.00005 0.00012 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00018 -0.00003 0.00007 0.00004 -0.00002 0.00012 -0.00007 -0.00006 0.00013 0.00145 0.00142 0.00137 0.00021 0.00030 0.00013 0.00009 0.00005 0.00003 0.00001 0.00013 0.00011 -0.00054 -0.00053 -0.00040 -0.00059 -0.00058 -0.00046 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00106 -0.00110 -0.00120 -0.00124 -0.00103 -0.00107 -0.00018 -0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00007 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00008 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00004 0.00007 0.00001 -0.00001 -0.00004 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00002 0.00007 -0.00003 0.00000 -0.00004 0.00004 0.00021 0.00015 0.00019 -0.00013 -0.00010 -0.00007 0.00001 -0.00008 0.00007 0.00009 0.00002 0.00004 -0.00057 -0.00045 -0.00058 -0.00063 -0.00052 -0.00064 -0.00004 -0.00008 0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00038 -0.00047 -0.00042 -0.00051 -0.00039 -0.00049 -0.00006 0.00006 0.00007 0.00000 0.00002 0.00002 -0.00004 0.00010 0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00007 -0.00003 0.00000 -0.00006 0.00000 -0.00005 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00014 0.00004 -0.00013 -0.00001 -0.00009 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00002 -0.00024 -0.00003 0.00008 0.00005 0.00005 0.00010 -0.00006 -0.00010 0.00017 0.00166 0.00157 0.00156 0.00009 0.00020 0.00006 0.00010 -0.00002 0.00010 0.00010 0.00015 0.00015 -0.00111 -0.00098 -0.00098 -0.00122 -0.00109 -0.00110 -0.00011 -0.00015 0.00000 -0.00004 0.00009 0.00009 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00006 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00144 -0.00157 -0.00162 -0.00174 -0.00143 -0.00156 3.63083 3.59280 2.66472 1.88173 2.44055 2.44058 2.35769 2.80469 2.84919 2.68586 2.68408 2.08296 2.08096 2.65878 2.06980 2.66102 2.07028 2.66939 2.66730 2.06546 2.06545 2.85534 2.08119 2.07711 1.73003 1.90305 2.16501 2.05900 2.05917 2.10164 2.10466 2.07685 1.89933 1.87061 1.85248 1.95274 1.96352 1.91992 2.11068 2.08333 2.08917 2.11135 2.08509 2.08674 2.07656 2.07651 2.13012 2.06906 2.12968 2.08444 2.06826 2.12913 2.08579 1.94666 1.89065 1.84584 1.94236 1.90987 1.92613 2.13126 1.93686 2.21501 -2.99170 1.17670 -0.87456 1.44699 -0.69650 -2.76143 -0.01405 3.11668 0.00176 -3.13822 -3.14058 0.00262 1.48094 -2.73855 -0.56682 -1.65074 0.41296 2.58468 3.14143 -0.00356 -0.00992 3.12828 3.14083 -0.00078 0.00901 -3.13260 0.00440 -3.13716 -3.13380 0.00784 -0.00262 3.13813 3.13899 -0.00344 -3.13769 0.00386 0.00224 -3.13939 3.13681 -0.00396 -0.00312 3.13929 -1.33398 1.79610 0.77964 -2.37346 2.91300 -0.24010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.006285 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.963560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 8 14 15 24 6 6 15 11 8 9 10 16 17 12 18 13 19 12 13 20 21 15 22 23 1.9214 1.9012 1.4101 0.9958 1.2915 1.2915 1.2477 1.4841 1.5077 1.4213 1.4204 1.1023 1.1012 1.407 1.0953 1.4081 1.0955 1.4126 1.4115 1.093 1.093 1.511 1.1013 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 15 3 3 4 8 8 9 1 1 1 7 7 16 7 7 12 7 7 13 6 6 12 9 9 11 10 10 11 1 1 1 15 15 22 2 2 5 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 24 4 11 11 9 10 10 7 16 17 16 17 17 12 18 18 13 19 19 12 13 13 11 20 20 11 21 21 15 22 23 22 23 23 5 14 14 99.1272 109.0366 124.0492 117.9706 117.9801 120.416 120.5893 118.9923 108.8154 107.1761 106.1467 111.8842 112.5066 110.0005 120.9339 119.3674 119.6984 120.9723 119.4661 119.5617 118.9802 118.9771 122.0426 118.551 122.0196 119.4294 118.5056 121.9882 119.5061 111.5495 108.3285 105.7542 111.2861 109.425 110.3534 122.1159 110.9797 126.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 14 14 14 8 8 8 24 24 3 3 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 6 6 13 13 6 6 12 12 1 1 22 22 23 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 8 8 8 14 14 14 15 15 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 7 16 17 15 22 23 5 14 12 13 12 13 1 16 17 1 16 17 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 9 20 9 20 10 21 10 21 2 5 2 5 2 -171.5071 67.3301 -50.198 82.9012 -39.9178 -158.2219 -0.8107 178.5736 0.0952 -179.8123 -179.9509 0.1416 84.9151 -156.8511 -32.4203 -94.5105 23.7233 148.1541 179.997 -0.195 -0.5684 179.2396 179.9516 -0.05 0.5179 -179.4837 0.251 -179.747 -179.5563 0.4456 -0.1524 179.799 179.8493 -0.1993 -179.7762 0.2219 0.1283 -179.8736 179.7273 -0.2253 -0.1772 179.8701 -76.349 102.9989 44.7628 -135.8893 166.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.133346 0.000000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74106 1.22733 0.97778 1.00817 1.08046 0.85286 1.78869 1.80393 1.80360 0.21262 0.21025 0.21000 0.57394 0.76784 0.76803 0.30727 0.72247 0.68435 1.13231 0.85947 0.94868 0.87371 1.25300 0.99287 1.22189 0.50197 0.20035 0.44978 1.13260 0.85893 0.98204 0.90722 1.34492 1.01863 0.98637 0.41656 0.27708 0.26174 1.13260 0.85893 0.98200 0.90733 1.18382 1.04639 1.11971 0.32166 0.29327 0.34069 1.13246 0.85921 0.97733 0.82405 1.03108 1.30532 1.07255 0.31456 0.42986 0.23752 1.15949 0.83052 0.90160 0.55711 1.02970 0.97457 0.98014 0.18531 0.16077 0.18066 1.17439 0.81394 0.75862 0.38410 0.90264 0.84564 0.84135 -0.16893 -0.02519 -0.01712 1.17421 0.81410 0.70952 0.89223 0.88388 0.92096 0.89620 0.08854 0.26895 0.22722 1.17437 0.81401 0.75367 0.54555 0.93003 0.85204 0.84418 0.09066 0.17482 0.14492 1.17437 0.81402 0.75338 0.54739 0.91566 0.85646 0.85526 0.02830 0.18659 0.22159 1.17437 0.81397 0.76848 0.36003 0.79225 0.90638 0.88936 -0.04389 -0.01226 0.01399 1.17437 0.81403 0.75544 0.54971 0.92059 0.85073 0.85356 0.07287 0.17357 0.18776 1.17437 0.81402 0.75550 0.54936 0.94670 0.84637 0.83095 0.12960 0.15814 0.14651 1.17418 0.81420 0.71528 0.81003 0.85616 0.90486 0.95553 0.11773 0.18018 0.25223 1.17461 0.81400 0.81247 0.17158 0.75893 0.86387 0.84107 0.15150 0.06743 0.08545 0.50937 0.21202 0.49641 0.18254 0.51555 0.23303 0.51593 0.23197 0.50648 0.20999 0.50654 0.20952 0.50013 0.21499 0.49685 0.20297 0.46912 0.14499 -4.7476 0.7952 3.5873 6.0034 -119.9501 -87.0809 -95.7475 -3.6178 -5.9358 -2.9944 -19.0239 13.8453 5.1786 -3.6178 -5.9358 -2.9944 -65.5424 19.7868 -1.2775 -6.7363 -10.0651 69.2917 38.0446 -10.6463 -8.0371 5.9691 -6661.8458 -482.0774 -471.4473 -17.1249 -177.3302 -126.9405 87.5884 -41.9540 89.2195 -925.3543 -1155.0442 -159.2157 70.9554 26.5069 -15.7703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335901 0.000000 7.327384 8.872160 0.000000 7.374583 9.415181 2.281137 0.000000 3.697106 2.327133 10.028327 10.622043 0.000000 6.676586 8.489555 1.291473 1.291485 9.694269 0.000000 2.798845 4.474883 5.033431 5.033890 5.841808 4.296920 0.000000 1.921389 3.241054 6.510510 6.511732 4.676078 5.804627 1.507707 0.000000 3.538379 4.728485 4.182034 4.804212 6.040055 3.779543 1.421308 2.542264 0.000000 3.643643 5.744682 4.803599 4.182756 7.046273 3.779435 1.420377 2.543659 2.448381 0.000000 5.262398 7.065668 2.380858 2.380986 8.313435 1.484128 2.812807 4.320511 2.423782 2.423274 0.000000 4.747401 6.110953 2.775891 3.652957 7.349285 2.495902 2.460810 3.839399 1.406965 2.833250 1.412585 0.000000 4.827801 6.935275 3.651821 2.775466 8.204369 2.494935 2.461474 3.841558 2.834175 1.408126 1.411498 2.470507 0.000000 1.901198 2.407730 9.036444 9.138366 2.470574 8.418902 4.266074 2.909502 4.994614 5.190240 6.963736 6.338454 6.496032 0.000000 2.829851 1.410071 9.299329 9.742602 1.247660 8.866382 4.819533 3.540912 5.186316 5.996444 7.436235 6.556125 7.220632 1.511014 0.000000 2.481449 3.699630 7.142646 6.838094 5.192221 6.299990 2.174178 1.102266 3.437113 2.688510 4.841831 4.612108 4.081139 3.098964 3.983132 0.000000 2.465997 2.404963 6.857060 7.139661 4.212250 6.307908 2.181021 1.101185 2.729151 3.417091 4.849856 4.109783 4.600905 2.915015 3.077836 1.804966 0.000000 3.547455 4.082966 4.842184 5.775790 5.365189 4.662316 2.178688 2.743629 1.095296 3.439814 3.419805 2.169377 3.929433 4.743197 4.623231 3.769363 2.534940 0.000000 3.735650 5.964387 5.774483 4.841351 7.224174 4.661150 2.179128 2.748151 3.440889 1.095547 3.418604 3.928785 2.169153 5.105537 6.122124 2.466237 3.733290 4.344127 0.000000 5.532993 6.610651 2.429091 3.973210 7.774703 2.691087 3.462281 4.732331 2.192018 3.925864 2.169633 1.093005 3.449298 7.064342 7.098235 5.580718 4.839498 2.529265 5.021397 0.000000 5.652660 7.908638 3.973362 2.429773 9.151680 2.691300 3.462453 4.734400 3.926811 2.192740 2.169482 3.450016 1.093000 7.309889 8.150073 4.799722 5.560001 5.022077 2.527772 4.333312 0.000000 2.478783 2.589095 9.309192 9.245983 3.254872 8.603139 4.334595 2.857250 5.253805 5.131983 7.124489 6.609110 6.512921 1.101332 2.168948 2.671698 2.863522 5.108993 4.887209 7.415407 7.263308 0.000000 2.440793 3.337445 9.755063 9.781554 2.637120 9.115243 5.098835 3.836308 5.846821 5.895382 7.692213 7.132028 7.173033 1.099160 2.143833 3.955049 3.977726 5.630970 5.723850 7.856345 7.920316 1.806421 0.000000 4.168881 0.995770 9.232965 9.978134 2.400979 8.975398 5.176998 4.083827 5.202990 6.512920 7.604008 6.526486 7.622130 3.272823 1.973783 4.621670 3.154198 4.398553 6.826165 6.884093 8.635000 3.534983 4.089388 0.000000 1.6065702 0.1828651 0.1737338 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5410 LenP2D= 17749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.05D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1100.62407783707 -1099.97230497452 0.651772862548 -1098.27672657103 1.695578403493 -1100.80063986156 -2.523913290532 -1100.99831791788 -0.197678056324 -1101.00555280130 -0.007234883416 -1101.02126805613 -0.015715254835 -1101.02726583281 -0.005997776676 -1101.02869533703 -0.001429504218 -1101.02878286857 -0.000087531541 -1101.02881365050 -0.000030781930 -1101.02883406876 -0.000020418261 -1101.02883929600 -0.000005227243 -1101.02898274559 -0.000143449583 -1101.02898281928 -0.000000073694 -1101.02898290585 -0.000000086568 -1101.02898301340 -0.000000107553 -1101.02898304047 -0.000000027066 -1101.02898304488 -0.000000004414 -1101.02898304542 -0.000000000535 -1101.02898304544 -0.000000000020 -1101.02898304548 -0.000000000043 -1101.02898305 22 1.097951709211e+03 -4.667298580938e+03 1.430121721701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86784412e+00 3.12836308e-01 1.41136817e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016321411 -0.029888399 -0.020298767 0.011102613 0.020896202 0.021675937 0.021325560 0.065034049 -0.067800549 0.060246395 -0.060604565 0.044070883 -0.034438643 -0.001922393 -0.063691420 -0.065900354 -0.003595032 0.019318869 0.000544495 0.004790129 0.009256716 -0.002878011 0.021743107 0.023030571 -0.003942013 0.002255987 -0.002266713 -0.002615482 -0.002740659 0.002458466 -0.011197510 -0.001244364 0.003458170 0.008842510 0.008287696 -0.010348159 0.014954862 -0.007071295 0.002827743 -0.032513697 -0.014620993 0.008142363 0.009947836 0.001909021 0.041186430 0.002381371 -0.002754069 -0.002300541 0.003545150 -0.007648591 -0.004248170 -0.002270201 0.001133231 -0.000435565 -0.001617403 -0.001336534 0.002159209 0.000809781 -0.001353443 0.001402635 -0.000093689 0.001587163 -0.001363715 0.003287445 0.002892508 -0.003786639 0.005443935 0.008335767 0.000185616 -0.001286363 -0.004084523 -0.002633373 0.067800549 0.022475310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.05613362906 -1101.05615445236 -0.000020823308 -1101.05615421351 0.000000238859 -1101.05615453906 -0.000000325554 -1101.05615466003 -0.000000120975 -1101.05615472632 -0.000000066282 -1101.05615473629 -0.000000009969 -1101.05615473661 -0.000000000329 -1101.05615473665 -0.000000000033 -1101.05615473665 -0.000000000006 -1101.05615474 10 1.096832223988e+03 -4.602027470359e+03 1.398234610382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.27225 1.15967 0.83046 0.89552 0.64481 1.00300 0.94985 0.95419 0.17539 0.16947 0.19045 1.17443 0.81398 0.75920 0.39797 0.89670 0.83986 0.83292 -0.17430 -0.03490 -0.00641 1.17430 0.81410 0.71166 0.88851 0.87005 0.90860 0.87553 0.09532 0.26859 0.22611 1.17440 0.81403 0.75376 0.56259 0.92505 0.84921 0.83540 0.09051 0.17663 0.14933 1.17440 0.81404 0.75371 0.56066 0.91113 0.85068 0.84810 0.03854 0.18124 0.21935 1.17441 0.81400 0.76935 0.36676 0.77794 0.90400 0.88812 -0.07228 -0.01266 0.01763 1.17439 0.81404 0.75649 0.55583 0.91749 0.84912 0.84697 0.07750 0.17041 0.18442 1.17439 0.81404 0.75652 0.55549 0.94240 0.84468 0.82602 0.12387 0.15737 0.15105 1.17428 0.81421 0.71692 0.81508 0.82351 0.90124 0.94505 0.14271 0.18219 0.21861 1.17472 0.81404 0.81509 0.19928 0.76655 0.84314 0.80363 0.12724 0.07386 0.10286 0.51055 0.21963 0.50420 0.18295 0.51338 0.23477 0.51375 0.23795 0.50631 0.20634 0.50632 0.20602 0.50384 0.21681 0.50330 0.20042 0.47135 0.14209 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N C C C C C C C C C H H H H H H H H H 0.198056 -0.426112 -0.206940 -0.207164 -0.216122 0.027193 0.500539 -0.832772 -0.330901 -0.351843 0.372725 -0.346657 -0.345828 -0.733788 0.279589 0.269818 0.312854 0.251853 0.248301 0.287347 0.287659 0.279351 0.296279 0.386561 0.00000 -1.83389929e+00 3.39710822e-01 1.35580897e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6613 0.8635 3.4461 5.8608 -127.2784 -87.3896 -95.0612 -5.0550 -6.7392 -4.0695 -24.0353 15.8535 8.1818 -5.0550 -6.7392 -4.0695 -55.9632 20.0789 -3.2979 -8.2465 -1.7978 72.9250 36.9830 -9.3068 -8.1461 8.2173 -7731.3665 -496.2838 -428.9817 -77.8919 -275.8960 -131.0560 73.3231 -65.2268 74.4589 -1013.0523 -1249.0113 -153.2960 56.1211 17.0391 -14.6023 0 -1101.0561547 4.27E-9 1.851E-5 -17.8696661,11.7866695,6.0829967,-3.7582838,-5.0104272,-3.0255461 C01 [X(C9H9N1O4S1)] -1.8338993 0.3397108 1.355809 @ 0.000012558 0.000036145 0.000032022 -0.000004013 0.000007487 0.000003578 0.000021774 0.000023286 -0.000027007 0.000033133 -0.000023202 0.000007833 0.000030675 0.000020516 0.000032185 -0.000048100 0.000003212 0.000014696 0.000040085 0.000001373 -0.000005789 -0.000030771 -0.000037656 -0.000038140 -0.000016463 -0.000006052 0.000006797 -0.000031002 0.000009759 0.000003842 -0.000030896 -0.000006408 0.000009229 0.000013048 0.000009173 -0.000010833 0.000029130 -0.000005269 -0.000003535 0.000003330 0.000013647 -0.000004501 -0.000024437 -0.000045169 -0.000030243 0.000000917 -0.000005385 -0.000002384 0.000003203 0.000004542 0.000009211 -0.000001571 -0.000002758 0.000005419 0.000000566 -0.000001107 -0.000006513 0.000002034 -0.000002715 0.000006682 -0.000001622 0.000001455 -0.000008580 0.000010255 0.000000478 -0.000000424 -0.000012240 0.000006816 -0.000000222 0.000000408 -0.000002169 0.000006677 218.16559999999987 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242647 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6838.inp" -scrdir="/scratch/" chk=000242647-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 000242647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000033 0.084291 0.035192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.251966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.9044586238 176 408 176 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335902 0.000000 7.327383 8.872160 0.000000 7.374583 9.415181 2.281137 0.000000 3.697106 2.327134 10.028327 10.622043 0.000000 6.676585 8.489555 1.291472 1.291486 9.694269 0.000000 2.798845 4.474883 5.033430 5.033890 5.841809 4.296920 0.000000 1.921389 3.241054 6.510510 6.511732 4.676078 5.804627 1.507708 0.000000 3.538379 4.728485 4.182033 4.804211 6.040056 3.779542 1.421308 2.542265 0.000000 3.643643 5.744682 4.803598 4.182756 7.046273 3.779435 1.420377 2.543659 2.448381 0.000000 5.262398 7.065667 2.380857 2.380987 8.313436 1.484127 2.812806 4.320512 2.423782 2.423274 0.000000 4.747401 6.110952 2.775890 3.652957 7.349285 2.495902 2.460809 3.839399 1.406965 2.833250 1.412584 0.000000 4.827801 6.935275 3.651820 2.775466 8.204369 2.494935 2.461474 3.841559 2.834175 1.408126 1.411498 2.470507 0.000000 1.901198 2.407730 9.036444 9.138366 2.470575 8.418901 4.266074 2.909502 4.994614 5.190240 6.963736 6.338454 6.496032 0.000000 2.829850 1.410072 9.299328 9.742602 1.247660 8.866381 4.819533 3.540912 5.186316 5.996444 7.436234 6.556125 7.220632 1.511014 0.000000 2.481449 3.699630 7.142646 6.838094 5.192221 6.299990 2.174179 1.102266 3.437113 2.688510 4.841831 4.612108 4.081140 3.098963 3.983132 0.000000 2.465998 2.404963 6.857059 7.139661 4.212251 6.307908 2.181021 1.101185 2.729151 3.417091 4.849856 4.109783 4.600905 2.915015 3.077836 1.804967 0.000000 3.547454 4.082965 4.842184 5.775790 5.365189 4.662316 2.178688 2.743629 1.095296 3.439815 3.419806 2.169377 3.929434 4.743196 4.623231 3.769363 2.534939 0.000000 3.735650 5.964387 5.774483 4.841351 7.224175 4.661150 2.179129 2.748151 3.440890 1.095547 3.418604 3.928785 2.169153 5.105538 6.122124 2.466237 3.733290 4.344127 0.000000 5.532993 6.610651 2.429091 3.973210 7.774703 2.691087 3.462280 4.732331 2.192017 3.925864 2.169634 1.093005 3.449298 7.064341 7.098234 5.580718 4.839497 2.529265 5.021397 0.000000 5.652660 7.908638 3.973362 2.429774 9.151680 2.691300 3.462453 4.734401 3.926811 2.192740 2.169483 3.450016 1.093000 7.309889 8.150073 4.799722 5.560001 5.022078 2.527771 4.333313 0.000000 2.478783 2.589095 9.309192 9.245983 3.254872 8.603139 4.334595 2.857250 5.253805 5.131982 7.124489 6.609110 6.512921 1.101332 2.168948 2.671698 2.863523 5.108992 4.887210 7.415407 7.263308 0.000000 2.440793 3.337446 9.755063 9.781554 2.637120 9.115243 5.098836 3.836308 5.846821 5.895382 7.692213 7.132028 7.173034 1.099160 2.143833 3.955049 3.977727 5.630970 5.723851 7.856345 7.920317 1.806422 0.000000 4.168881 0.995771 9.232966 9.978134 2.400979 8.975398 5.176998 4.083827 5.202991 6.512920 7.604008 6.526487 7.622131 3.272824 1.973783 4.621670 3.154198 4.398552 6.826166 6.884093 8.635000 3.534983 4.089388 0.000000 C9H9NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:9,10,12,13,8,14,7,11,15,6,2,5,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SOO1O1O1NC3CC3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s3s4;;s1s7;s7;s7;s6;s9s11;s10s11;s1;s2s5s14;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6065701 0.1828651 0.1737338 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= 6328 NPrTT= 32219 LenC2= 5410 LenP2D= 17749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.05D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1100.62987814179 -1099.90038858045 0.729489561339 -1098.27281797153 1.627570608924 -1100.79992511729 -2.527107145758 -1101.01598410458 -0.216058987297 -1101.01841976260 -0.002435658021 -1101.03809092085 -0.019671158249 -1101.05460322317 -0.016512302318 -1101.05602272316 -0.001419499992 -1101.05617066437 -0.000147941209 -1101.05619665453 -0.000025990161 -1101.05621456166 -0.000017907126 -1101.05622147587 -0.000006914211 -1101.05622268041 -0.000001204536 -1101.05617877234 0.000043908062 -1101.05617890794 -0.000000135598 -1101.05617880925 0.000000098692 -1101.05617899402 -0.000000184772 -1101.05617900636 -0.000000012342 -1101.05617900653 -0.000000000171 -1101.05617900686 -0.000000000324 -1101.05617900692 -0.000000000064 -1101.05617900694 -0.000000000015 -1101.05617901 23 1.096832100001e+03 -4.602027037776e+03 1.398234300144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 5.32D+02 1.27D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 4.93D+02 5.96D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.26D+00 1.23D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.25D-03 5.04D-03. 63 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 2.37D-07 6.90D-05. 16 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 2.57D-11 6.98D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 7.31D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.880 -0.071 128.703 -0.543 -4.380 82.300 397.248 -14.003 315.168 0.556 -23.201 156.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.900S 2018-01-16T23:12:36.000+01:00 -88.10865 -18.83266 -18.80395 -18.80390 -18.78877 -14.21470 -10.06126 -9.98301 -9.96290 -9.95865 -9.95306 -9.94619 -9.94576 -9.94278 -9.94214 -7.70862 -5.73251 -5.72772 -5.71687 -1.11308 -1.03676 -0.95814 -0.95775 -0.82756 -0.77408 -0.74795 -0.71510 -0.69799 -0.64266 -0.59805 -0.58859 -0.56453 -0.54284 -0.50187 -0.47221 -0.46956 -0.46518 -0.45313 -0.43774 -0.43218 -0.43090 -0.42502 -0.41164 -0.40295 -0.38549 -0.38344 -0.36426 -0.35553 -0.34326 -0.33600 -0.30710 -0.29706 -0.27361 -0.26304 -0.26075 -0.26025 -0.25571 -0.24191 -0.21603 -0.14329 -0.08733 -0.07276 -0.06529 -0.01443 0.01352 0.02019 0.04867 0.06707 0.08590 0.08882 0.10527 0.11214 0.12216 0.12828 0.13623 0.14160 0.14694 0.15512 0.16615 0.16987 0.18588 0.19876 0.21616 0.21781 0.23742 0.25682 0.26111 0.26970 0.27538 0.29668 0.30159 0.30459 0.30826 0.31794 0.32738 0.32934 0.33020 0.34006 0.35586 0.36616 0.37248 0.37829 0.38898 0.39962 0.40491 0.41601 0.44422 0.46674 0.47196 0.48719 0.49424 0.52235 0.53393 0.55876 0.56006 0.58085 0.59096 0.60212 0.61217 0.61775 0.63662 0.65108 0.66952 0.67363 0.68246 0.69448 0.70676 0.73150 0.74466 0.76383 0.78594 0.80503 0.82364 0.84462 0.85912 0.88343 0.89728 0.92774 0.93860 0.95529 0.98402 0.99787 1.01961 1.04387 1.09261 1.15916 1.16485 1.18752 1.21746 1.28803 1.31026 1.37009 1.43153 1.53815 1.53875 1.61307 1.73434 5.12653 5.13247 5.22112 7.35484 22.26007 22.33536 22.49356 22.53936 22.55629 22.58481 22.63748 22.67311 22.74172 31.33776 41.41647 41.44481 41.49135 41.54835 191.58680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N C C C C C C C C C H H H H H H H H H 0.197972 -0.426082 -0.206927 -0.207164 -0.216101 0.027224 0.500563 -0.832759 -0.330918 -0.351785 0.372696 -0.346770 -0.345780 -0.733676 0.279466 0.269816 0.312865 0.251855 0.248299 0.287384 0.287644 0.279345 0.296260 0.386575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O N C C C C C C C C C 0.197972 -0.039507 -0.206927 -0.207164 -0.216101 0.027224 0.500563 -0.250078 -0.079063 -0.103486 0.372696 -0.059386 -0.058136 -0.158072 0.279466 0.00000 -1.81515037e+00 -5.14724502e-01 1.32549621e+00 2.28880128e+02 -7.12214367e-02 1.28703130e+02 -5.42806719e-01 -4.38039987e+00 8.22997489e+01 -14.5737 -6.5425 -0.0021 -0.0018 0.0010 3.0194 11.4436 19.5946 43.3397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5476 19.4844 43.3276 59.1672 65.6521 92.1281 140.7983 147.4360 210.3778 212.4567 293.2449 341.3837 372.4835 398.4388 406.9242 481.7402 505.6542 506.0241 579.6552 617.3804 626.9961 637.4845 645.6789 673.6825 729.8434 748.1400 763.3410 819.1165 829.2966 849.5505 866.0476 890.9057 908.3264 986.5408 993.6639 1005.7155 1058.0223 1092.1223 1093.0511 1133.8654 1171.2766 1180.2456 1219.7414 1222.2800 1236.8416 1247.3085 1299.7268 1302.7232 1366.7843 1403.7271 1418.7713 1419.3390 1471.6912 1480.9260 1596.8345 1608.3412 1671.3092 3028.6026 3053.8188 3108.0830 3144.1132 3144.6826 3147.7392 3183.2346 3185.6614 3515.2924 6.3645 7.2328 9.1826 8.8067 7.2804 6.7243 6.0229 7.2454 5.9828 6.3742 6.7644 2.7908 5.9884 2.6255 2.8690 4.0061 5.1245 5.5468 2.5311 5.6244 6.7283 5.6975 1.7760 3.9471 5.7615 4.8861 6.2471 5.4267 5.3023 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