Gaussian 09 GINC-KIMIK2023 CBGUSER 000193022 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.07979999999998 0 1 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1988.inp" -scrdir="/scratch/" chk=000193022.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 000193022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 9 9 9 10 11 7 19 7 8 5 8 15 6 7 12 10 13 14 9 16 17 18 11 20 1.3729 0.9968 1.2059 1.2181 1.4685 1.4053 1.0176 1.5475 1.5317 1.1381 1.4395 1.1188 1.1188 1.4989 1.1037 1.099 1.0985 1.2049 1.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 4 4 4 6 6 7 5 5 5 10 10 13 1 1 2 3 3 4 8 8 8 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 19 8 15 15 6 7 12 7 12 12 10 13 14 13 14 14 2 5 5 4 9 9 16 17 18 17 18 18 112.4125 120.6155 116.3791 122.8599 111.8931 111.5502 108.7527 108.83 108.5893 107.0683 113.6691 108.468 109.107 109.827 110.0399 105.3875 120.3311 112.0369 127.6303 120.1215 125.0505 114.8246 109.8421 112.3448 112.6051 106.9205 106.9862 107.8432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 6 10 6 10 10 11 10 11 11 20 11 20 1 19 1 19 -1 -1 -2 -2 180.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0482 179.9821 179.6021 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 19 19 8 8 8 15 15 15 5 5 15 15 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 2 5 6 7 12 6 7 12 3 9 3 9 10 13 14 10 13 14 10 13 14 1 2 1 2 1 2 16 17 18 16 17 18 -0.0452 -179.6187 117.0657 -120.7466 -2.8848 -67.1974 54.9903 172.8521 -2.3284 178.3104 -177.7812 2.8577 60.2766 -62.1915 -176.5068 -63.4539 174.0779 59.7626 -179.6772 57.8547 -56.4606 -18.5584 161.9063 105.376 -74.1593 -137.4285 43.0362 -0.8483 118.024 -119.9704 178.4767 -62.651 59.3546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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= 3570 NPrTT= 18403 LenC2= 3385 LenP2D= 12018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.69D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00245 0.00279 0.00418 0.01116 0.01895 0.02015 0.02758 0.03267 0.03696 0.03934 0.04753 0.05322 0.05626 0.05789 0.06129 0.06528 0.07057 0.07506 0.08288 0.14211 0.15294 0.15496 0.15858 0.16174 0.16373 0.16575 0.18663 0.19189 0.20766 0.22030 0.23139 0.24101 0.26006 0.26333 0.28570 0.29879 0.31459 0.31682 0.31775 0.33234 0.33513 0.33933 0.34013 0.37387 0.39388 0.42506 0.44790 0.47205 0.48423 0.49503 0.85000 0.99084 1.02767 RFO step: Lambda=-1.22773960D-08. 1 2 3 0.00099646 0.00000125 0.00000000 0.00000121 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64900 1.87995 2.35595 2.40296 2.76340 2.61730 1.92949 2.97081 2.88027 2.09243 2.78041 2.08858 2.08990 2.87812 2.08587 2.08506 2.08499 2.33054 2.03096 1.91470 2.09833 2.05943 2.12536 1.97076 1.96332 1.88837 1.91094 1.84133 1.88289 1.97918 1.85858 1.88630 1.92959 1.92330 1.88328 2.14014 1.96472 2.17800 2.11573 2.14298 2.02447 1.90428 1.90250 1.98005 1.87073 1.90025 1.90294 3.13703 3.15200 3.13860 3.13399 0.01472 -3.10099 1.34198 -2.76749 -0.68929 -1.78798 0.38573 2.46393 0.00140 -3.14048 3.13092 -0.01097 1.06039 -1.06560 -3.08518 -1.14165 3.01555 0.99596 3.11941 0.99343 -1.02615 -0.14191 3.02623 2.06437 -1.05067 -2.22330 0.94484 -1.06545 0.97215 3.09602 2.07645 -2.16914 -0.04527 0.00004 0.00000 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00009 -0.00007 -0.00001 0.00003 -0.00009 0.00009 -0.00004 0.00003 -0.00004 0.00005 -0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00005 0.00001 -0.00008 -0.00012 -0.00005 -0.00006 0.00012 0.00000 0.00018 0.00004 0.00003 0.00003 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00006 -0.00005 -0.00009 -0.00008 -0.00160 -0.00148 -0.00147 -0.00178 -0.00166 -0.00166 0.00005 0.00001 0.00000 -0.00008 0.00001 0.00006 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00006 0.00006 0.00006 -0.00003 -0.00002 -0.00001 -0.00006 -0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00006 -0.00006 0.00004 -0.00004 0.00001 -0.00001 0.00005 -0.00012 0.00002 -0.00010 -0.00003 -0.00008 0.00014 0.00021 0.00014 -0.00020 -0.00014 -0.00020 0.00010 0.00014 0.00046 0.00050 0.00007 0.00009 0.00003 -0.00003 -0.00002 -0.00007 0.00005 0.00007 0.00002 0.00035 0.00030 0.00045 0.00040 0.00039 0.00034 -0.00122 -0.00127 -0.00130 -0.00126 -0.00131 -0.00134 0.00009 0.00001 -0.00001 -0.00008 -0.00004 0.00007 -0.00001 0.00006 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00002 -0.00006 0.00004 0.00007 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00006 0.00002 0.00005 0.00001 0.00007 -0.00008 0.00005 -0.00003 -0.00005 0.00004 -0.00004 0.00003 0.00001 -0.00006 0.00000 -0.00007 0.00000 -0.00004 0.00013 0.00015 0.00015 -0.00028 -0.00025 -0.00025 0.00003 0.00026 0.00046 0.00068 0.00010 0.00012 0.00007 0.00002 0.00003 -0.00002 0.00010 0.00011 0.00006 0.00032 0.00028 0.00039 0.00035 0.00031 0.00027 -0.00281 -0.00275 -0.00277 -0.00304 -0.00298 -0.00300 2.64910 1.87996 2.35594 2.40288 2.76336 2.61737 1.92949 2.97087 2.88029 2.09245 2.78041 2.08857 2.08989 2.87818 2.08588 2.08503 2.08499 2.33054 2.03097 1.91464 2.09838 2.05945 2.12530 1.97080 1.96340 1.88837 1.91089 1.84130 1.88286 1.97914 1.85860 1.88628 1.92959 1.92330 1.88333 2.14008 1.96474 2.17805 2.11574 2.14305 2.02439 1.90434 1.90247 1.98000 1.87078 1.90021 1.90296 3.13704 3.15194 3.13860 3.13392 0.01472 -3.10103 1.34211 -2.76734 -0.68914 -1.78826 0.38547 2.46367 0.00144 -3.14023 3.13138 -0.01029 1.06049 -1.06548 -3.08511 -1.14164 3.01558 0.99594 3.11951 0.99354 -1.02610 -0.14158 3.02652 2.06476 -1.05032 -2.22300 0.94510 -1.06826 0.96940 3.09325 2.07341 -2.17211 -0.04827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.004679 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.269355e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 9 9 9 10 11 7 19 7 8 5 8 15 6 7 12 10 13 14 9 16 17 18 11 20 1.4018 0.9948 1.2467 1.2716 1.4623 1.385 1.021 1.5721 1.5242 1.1073 1.4713 1.1052 1.1059 1.523 1.1038 1.1034 1.1033 1.2333 1.0747 -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 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 7 5 5 8 4 4 4 6 6 7 5 5 5 10 10 13 1 1 2 3 3 4 8 8 8 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 19 8 15 15 6 7 12 7 12 12 10 13 14 13 14 14 2 5 5 4 9 9 16 17 18 17 18 18 109.704 120.2257 117.9964 121.7744 112.9162 112.4902 108.1957 109.4886 105.5006 107.8818 113.3985 106.4888 108.0772 110.5575 110.1968 107.904 122.6212 112.5701 124.7905 121.2224 122.7838 115.9937 109.1073 109.0054 113.4486 107.1851 108.8762 109.0302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 6 10 6 10 11 10 11 20 11 1 19 1 -1 -1 -2 179.7385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5966 179.8283 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 19 19 8 8 8 15 15 15 5 5 15 15 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 2 5 6 7 12 6 7 12 3 9 3 9 10 13 14 10 13 14 10 13 14 1 2 1 2 1 2 16 17 18 16 17 0.8434 -177.6734 76.89 -158.5656 -39.4937 -102.4438 22.1006 141.1725 0.0804 -179.9365 179.3885 -0.6285 60.7558 -61.0541 -176.7677 -65.4119 172.7782 57.0646 178.7292 56.9192 -58.7943 -8.1306 173.3904 118.2798 -60.1991 -127.3858 54.1353 -61.0457 55.7003 177.3891 118.9716 -124.2825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.238597 0.000000 4.416822 4.710353 0.000000 2.622617 3.624740 2.275246 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85945 0.95029 0.86989 1.20924 1.19740 1.06167 0.43824 0.43824 0.26376 1.13246 0.85920 0.97556 0.82830 1.07811 1.07424 1.25802 0.28871 0.30372 0.39557 1.13243 0.85928 0.97023 0.83508 1.30085 1.03430 1.08178 0.43277 0.35386 0.23907 1.15916 0.83120 0.82190 0.71336 0.94828 1.16514 1.00101 0.09038 0.45819 0.19453 1.17432 0.81414 0.72988 0.61371 0.83592 0.87207 0.89638 0.02275 0.06259 0.14405 1.17421 0.81422 0.72698 0.66252 0.92387 0.88151 0.90009 0.17072 0.13331 0.12732 1.17461 0.81389 0.81240 0.21666 0.83240 0.82728 0.79882 0.13923 0.14887 0.07001 1.17453 0.81420 0.79817 0.20480 0.86613 0.75221 0.88069 0.06294 0.14176 0.05812 1.17415 0.81431 0.72550 0.71203 0.91777 0.93054 0.90961 0.21523 0.20777 0.19305 1.17452 0.81394 0.75869 0.24427 0.83489 0.84515 0.88802 0.09388 0.09001 0.01163 1.17448 0.81403 0.73989 0.53524 0.84421 0.84403 0.90648 0.22707 0.21897 0.21140 0.48763 0.20949 0.49948 0.24440 0.49877 0.24319 0.49078 0.17224 0.50391 0.23635 0.50689 0.24972 0.50737 0.25129 0.46819 0.14570 0.51814 0.19028 -0.6000 -1.8018 3.6636 4.1266 -68.0515 -64.9762 -59.8464 -1.1054 2.3277 5.0487 -3.7601 -0.6849 4.4450 -1.1054 2.3277 5.0487 -9.1822 -6.2158 0.2765 -5.7232 -18.8550 38.2417 -18.3099 -6.6517 18.6760 -2.3536 -1436.0007 -668.5364 -348.0923 -54.6560 -1.2660 -36.7751 35.5576 -32.0503 35.4314 -349.0038 -289.7913 -141.0248 25.1394 -61.5216 -15.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324555 0.000000 4.805077 5.137790 0.000000 2.628886 3.665177 2.315398 0.000000 2.434795 2.458828 2.785879 1.462327 0.000000 3.518607 3.058434 3.258363 2.529856 1.572086 0.000000 1.401793 1.246713 4.237679 2.483281 1.524175 2.528508 0.000000 3.976762 4.850326 1.271593 1.385015 2.468971 3.228792 3.751609 0.000000 4.765616 6.103273 2.456401 2.467169 3.834929 4.578763 4.915635 1.523038 0.000000 3.620503 3.645526 4.232951 3.048025 2.544288 1.471329 3.061845 3.885904 4.925952 0.000000 4.124806 4.459196 5.233528 3.878395 3.626447 2.704587 3.895883 4.728893 5.511727 1.233268 0.000000 3.195773 2.743678 2.510378 2.091810 1.107267 2.151257 2.141392 2.621520 4.088773 3.443334 4.608727 0.000000 4.398199 4.034904 2.654446 2.753825 2.163168 1.105229 3.455653 2.948380 4.289053 2.128000 3.263311 2.405619 0.000000 3.946487 2.769024 4.020457 3.452628 2.184836 1.105927 2.720620 4.170396 5.593178 2.124015 3.255540 2.443492 1.787773 0.000000 2.202348 3.857144 3.238734 1.021044 2.140725 3.161309 2.610977 2.109532 2.638204 3.279350 3.835771 2.937517 3.558686 4.078922 0.000000 5.572634 6.827731 2.787624 3.178424 4.458975 4.872252 5.656274 2.153742 1.103796 5.075441 5.551215 4.755391 4.408893 5.923236 3.381917 0.000000 5.397597 6.673437 2.753853 3.209074 4.482764 5.376822 5.531708 2.152111 1.103368 5.897541 6.561271 4.508227 5.038170 6.316244 3.436782 1.776363 0.000000 4.383164 6.079705 3.369744 2.580114 4.042177 4.883914 4.841961 2.207792 1.103331 4.995648 5.405601 4.497949 4.812879 5.919277 2.303532 1.795471 1.796845 0.000000 0.994828 2.412007 5.769982 3.622885 3.299227 4.267326 1.973595 4.965157 5.715440 4.272174 4.644347 3.980598 5.229630 4.523047 3.155652 6.534870 6.313902 5.262341 0.000000 4.794134 5.305858 6.177332 4.753584 4.635635 3.779279 4.771722 5.588384 6.186465 2.307962 1.074739 5.650886 4.295569 4.285650 4.552414 6.145867 7.268849 5.959954 5.199650 0.000000 1.3588373 0.7615436 0.6457298 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= 127 127 127 127 127 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 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 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 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= 3570 NPrTT= 18403 LenC2= 3386 LenP2D= 11980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.533073813075 -551.430853502761 0.102220310314 -551.710898635789 -0.280045133027 -551.721727270228 -0.010828634439 -551.817448291816 -0.095721021588 -551.824315848010 -0.006867556194 -551.824992764935 -0.000676916925 -551.825116906715 -0.000124141780 -551.825121466734 -0.000004560019 -551.825062456957 0.000059009777 -551.825062053485 0.000000403473 -551.825062739658 -0.000000686174 -551.825062788036 -0.000000048378 -551.825062798042 -0.000000010005 -551.825062798711 -0.000000000670 -551.825062798800 -0.000000000089 -551.825062798807 -0.000000000006 -551.825062798814 -0.000000000008 -551.825062799 18 5.498330467079e+02 -2.488669383793e+03 7.883332479486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36059022e-01 -7.08882063e-01 1.44137679e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007141586 -0.003953101 0.029492581 -0.041978572 0.033824958 -0.045392258 0.024915456 0.026175972 -0.062053932 0.000380552 0.000972359 -0.009257306 0.010979807 0.011058889 -0.005782022 0.004699219 -0.000391432 -0.030418646 0.032559468 -0.023680587 0.022646210 -0.034872240 -0.022710121 0.048049298 0.017540875 -0.001302442 0.008426437 0.014912070 0.015036573 -0.025338018 -0.009471920 -0.010529172 0.016314302 -0.004914106 -0.009222398 0.017083115 -0.002878668 0.005446823 0.004162337 0.003794196 -0.000209941 0.005255086 0.001612925 -0.000038126 0.004007107 -0.002329433 0.000511100 -0.001809268 -0.003280070 0.002082162 0.003113030 -0.003085621 -0.004135584 0.000849522 0.000538988 -0.001908986 -0.005034696 -0.016264512 -0.017026949 0.025687121 0.062053932 0.019280417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.840491620311 -551.840499363249 -0.000007742938 -551.840498993329 0.000000369920 -551.840499403759 -0.000000410430 -551.840499408609 -0.000000004850 -551.840499408997 -0.000000000389 -551.840499409155 -0.000000000158 -551.840499409176 -0.000000000021 -551.840499409 8 5.492418711156e+02 -2.478756978056e+03 7.836771856724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 O O O O O O O O O O O O O O O O O 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 -18.835804 -18.787812 -18.736307 -14.036639 -10.060635 -10.008861 -9.980189 -9.938893 -9.921702 -9.909081 -9.907438 -1.040258 -0.960732 -0.951873 -0.859568 -0.746421 -0.694370 -0.665104 -0.637589 -0.576637 -0.545054 -0.503594 -0.484487 -0.451698 -0.434559 -0.429901 -0.423354 -0.406904 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57.394485 57.401879 57.386149 57.394610 57.386583 57.382108 57.439302 80.074338 105.853406 105.842488 105.846104 5.492418711156D+02 PT3161.200S 2017-10-18T11:47:41.000+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 N C C C C C C C H H H H H H H H H -0.420484 -0.193892 -0.239641 -0.383135 -0.165826 -0.514754 0.165847 0.246463 -0.799957 0.245003 -0.515808 0.302873 0.256124 0.258046 0.336982 0.259743 0.243384 0.241347 0.386110 0.291573 0.00000 -10.00886 -9.98019 -9.93889 -9.92170 -9.90908 -9.90744 -1.04026 -0.96073 -0.95187 -0.85957 -0.74642 -0.69437 -0.66510 -0.63759 -0.57664 -0.54505 -0.50359 -0.48449 -0.45170 -0.43456 -0.42990 -0.42335 -0.40690 -0.39296 -0.38425 -0.37038 -0.36226 -0.35306 -0.34279 -0.31622 -0.29823 -0.25792 -0.24956 -0.24332 -0.22567 -0.20765 -0.07375 -0.02861 -0.00420 0.00583 0.01685 0.06404 0.09156 0.09955 0.10924 0.11329 0.12443 0.13715 0.14626 0.15199 0.16375 0.16750 0.17826 0.18804 0.19520 0.21496 0.23163 0.23944 0.25109 0.25653 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13235 0.85941 0.95244 0.88335 1.17671 1.22012 1.05293 0.41149 0.46803 0.27967 1.13255 0.85912 0.97945 0.85283 1.08517 1.06167 1.22541 0.26968 0.35313 0.39483 1.13252 0.85921 0.97106 0.86460 1.28766 1.04660 1.04446 0.44678 0.39651 0.23203 1.15916 0.83115 0.82584 0.70580 0.96542 1.16881 0.98273 0.11801 0.46774 0.16921 1.17433 0.81413 0.73561 0.59198 0.82967 0.88897 0.89103 0.03120 0.08456 0.10051 1.17424 0.81421 0.72786 0.66870 0.94506 0.85038 0.89670 0.19831 0.10202 0.13414 1.17468 0.81388 0.80943 0.25400 0.86738 0.77025 0.78390 0.12722 0.16733 0.07099 1.17459 0.81422 0.79637 0.22660 0.85785 0.72968 0.88108 0.07478 0.15722 0.02743 1.17419 0.81433 0.72641 0.71341 0.91015 0.93817 0.89086 0.19880 0.23723 0.16822 1.17457 0.81404 0.75916 0.28717 0.81333 0.85736 0.85815 0.10919 0.05007 0.03910 1.17453 0.81412 0.73890 0.56055 0.82780 0.85907 0.86740 0.23832 0.20917 0.21508 0.50250 0.19526 0.50186 0.21369 0.50364 0.23308 0.48521 0.16460 0.50354 0.24166 0.50361 0.24143 0.51030 0.27408 0.46863 0.13725 0.49881 0.22385 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 N C C C C C C C H H H H H H H H H -0.436515 -0.213851 -0.281437 -0.393863 -0.141986 -0.511628 0.160944 0.260184 -0.771760 0.237854 -0.504951 0.302241 0.284453 0.263288 0.350192 0.254805 0.254962 0.215616 0.394116 0.277336 0.00000 -1.68246153e-01 9.60535359e-02 1.63134819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4276 0.2441 4.1465 4.1756 -69.0348 -62.8992 -60.9675 1.5965 1.8388 1.9809 -4.7343 1.4013 3.3330 1.5965 1.8388 1.9809 5.2987 4.4941 2.0975 -6.1833 -4.9396 41.6541 -19.0589 3.2310 16.5298 -8.5763 -1417.0248 -661.7595 -362.5979 43.0485 -11.3845 41.9024 -24.3487 -28.3438 2.6667 -326.4223 -294.9727 -150.6982 9.6574 -69.4229 4.4074 0 -551.8404994 7.775E-9 1.82E-5 -3.519837,1.0418161,2.4780208,1.186962,1.3670943,1.4727737 C01 [X(C7H9N1O3)] -0.1682462 0.0960535 1.6313482 @ 0.000002766 0.000003763 0.000037159 -0.000002142 0.000000137 0.000008712 -0.000009887 0.000010120 0.000063013 -0.000031466 -0.000007447 -0.000002075 0.000019659 0.000005137 0.000030114 -0.000007288 -0.000014723 -0.000023650 -0.000013489 -0.000011322 -0.000050546 0.000034346 0.000002292 -0.000077377 0.000005032 -0.000016932 0.000012690 0.000003686 0.000004998 -0.000002771 0.000001676 -0.000007349 -0.000002315 -0.000002452 0.000004306 -0.000001170 0.000000440 0.000000893 0.000004448 0.000000766 0.000001548 0.000002269 0.000005784 0.000009380 -0.000001138 -0.000000062 0.000006194 0.000003344 -0.000001236 0.000007306 0.000003096 -0.000000337 0.000005911 -0.000001809 -0.000007111 -0.000000888 -0.000002104 0.000001314 -0.000003323 0.000000112 146.07979999999998 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000193022 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3580.inp" -scrdir="/scratch/" chk=000193022-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 000193022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.000125 0.000038 0.022849 0.008146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.9974348163 128 300 128 41 41 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 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324556 0.000000 4.805076 5.137789 0.000000 2.628886 3.665177 2.315397 0.000000 2.434795 2.458828 2.785879 1.462326 0.000000 3.518607 3.058434 3.258363 2.529855 1.572086 0.000000 1.401793 1.246714 4.237678 2.483280 1.524175 2.528507 0.000000 3.976761 4.850326 1.271593 1.385015 2.468971 3.228792 3.751609 0.000000 4.765615 6.103273 2.456401 2.467169 3.834929 4.578763 4.915634 1.523037 0.000000 3.620503 3.645526 4.232950 3.048024 2.544288 1.471330 3.061845 3.885904 4.925952 0.000000 4.124806 4.459197 5.233528 3.878394 3.626447 2.704588 3.895882 4.728893 5.511727 1.233268 0.000000 3.195773 2.743679 2.510377 2.091809 1.107268 2.151257 2.141393 2.621520 4.088772 3.443335 4.608727 0.000000 4.398199 4.034904 2.654446 2.753825 2.163168 1.105229 3.455654 2.948381 4.289053 2.128000 3.263312 2.405619 0.000000 3.946487 2.769024 4.020456 3.452627 2.184835 1.105927 2.720620 4.170396 5.593178 2.124015 3.255540 2.443492 1.787773 0.000000 2.202348 3.857144 3.238734 1.021044 2.140725 3.161310 2.610977 2.109531 2.638204 3.279350 3.835771 2.937518 3.558686 4.078922 0.000000 5.572634 6.827731 2.787624 3.178425 4.458976 4.872253 5.656274 2.153742 1.103797 5.075441 5.551215 4.755391 4.408894 5.923236 3.381917 0.000000 5.397597 6.673437 2.753853 3.209075 4.482764 5.376822 5.531709 2.152111 1.103369 5.897541 6.561271 4.508227 5.038171 6.316244 3.436783 1.776363 0.000000 4.383163 6.079705 3.369744 2.580115 4.042177 4.883915 4.841962 2.207792 1.103331 4.995648 5.405601 4.497949 4.812880 5.919278 2.303532 1.795471 1.796846 0.000000 0.994829 2.412008 5.769982 3.622886 3.299228 4.267326 1.973596 4.965157 5.715440 4.272175 4.644347 3.980599 5.229631 4.523048 3.155652 6.534871 6.313903 5.262341 0.000000 4.794134 5.305858 6.177331 4.753583 4.635635 3.779279 4.771721 5.588383 6.186464 2.307962 1.074739 5.650886 4.295569 4.285650 4.552414 6.145867 7.268849 5.959954 5.199650 0.000000 C7H9NO3 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 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,6,8,5,7,4,3,1,2/CRV:1.2,3.2,5.3,7.3,9.1,11.1/rA:20OO1O1NCCC3C3CC2C2HHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s6;s10;s5;s6;s6;s4;s9;s9;s9;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.3588373 0.7615437 0.6457298 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= 3570 NPrTT= 18403 LenC2= 3386 LenP2D= 11980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.546647837610 -551.345726915508 0.200920922101 -551.717028913728 -0.371301998219 -551.757496537847 -0.040467624119 -551.832835143589 -0.075338605742 -551.839307076448 -0.006471932859 -551.840358876989 -0.001051800541 -551.840469300705 -0.000110423716 -551.840474136635 -0.000004835930 -551.840486136636 -0.000012000001 -551.840484578303 0.000001558333 -551.840486386682 -0.000001808379 -551.840486404336 -0.000000017654 -551.840486410864 -0.000000006528 -551.840486412768 -0.000000001904 -551.840486412912 -0.000000000144 -551.840486412922 -0.000000000010 -551.840486412921 0.000000000001 -551.840486413 18 5.492419017953e+02 -2.478757058163e+03 7.836772351383e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 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= 5.66D-15 1.59D-09 XBig12= 1.34D+02 5.25D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 8.04D+01 3.18D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 1.94D-01 6.78D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 1.19D-04 1.24D-03. 40 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.24D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.59D-12 1.59D-07. 1 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 5.74D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.798 1.013 75.287 3.883 6.447 88.588 151.736 0.421 115.441 15.639 20.789 188.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.400S 2017-10-18T11:50:16.000+02:00 -18.83580 -18.78781 -18.73630 -14.03663 -10.06064 -10.00886 -9.98019 -9.93890 -9.92170 -9.90909 -9.90744 -1.04026 -0.96073 -0.95187 -0.85956 -0.74642 -0.69437 -0.66510 -0.63759 -0.57664 -0.54505 -0.50359 -0.48449 -0.45170 -0.43456 -0.42990 -0.42335 -0.40690 -0.39296 -0.38426 -0.37038 -0.36226 -0.35305 -0.34279 -0.31621 -0.29823 -0.25792 -0.24956 -0.24332 -0.22567 -0.20765 -0.07376 -0.02860 -0.00421 0.00584 0.01685 0.06404 0.09155 0.09955 0.10923 0.11329 0.12442 0.13715 0.14625 0.15197 0.16373 0.16750 0.17825 0.18805 0.19521 0.21494 0.23163 0.23942 0.25109 0.25651 0.26788 0.27635 0.28378 0.31269 0.32943 0.33976 0.35700 0.36800 0.38048 0.38984 0.41037 0.42522 0.44311 0.45660 0.47778 0.48749 0.51549 0.53229 0.55657 0.57842 0.58513 0.62947 0.64154 0.65083 0.66418 0.72460 0.74582 0.75880 0.80380 0.81671 0.82218 0.84792 0.85463 0.88365 0.89837 0.91263 0.95126 0.96436 1.01712 1.03550 1.05884 1.10205 1.13773 1.14741 1.17005 1.25546 1.26428 1.34051 1.44736 1.58539 1.66352 1.68339 22.31661 22.39785 22.43548 22.57163 22.60497 22.63205 22.75183 31.47713 41.42938 41.51412 41.54850 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 N C C C C C C C H H H H H H H H H -0.436515 -0.213828 -0.281458 -0.393871 -0.142122 -0.511560 0.160953 0.260227 -0.771806 0.237841 -0.504924 0.302254 0.284430 0.263318 0.350196 0.254807 0.254974 0.215624 0.394117 0.277342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.042398 -0.213828 -0.281458 -0.043675 0.160132 0.036189 0.160953 0.260227 -0.046401 0.237841 -0.227582 0.00000 1.32260838e-01 -2.67257952e-01 1.61542185e+00 9.67975813e+01 1.01291077e+00 7.52873460e+01 3.88268010e+00 6.44746731e+00 8.85875663e+01 -9.3045 -7.2323 0.0009 0.0011 0.0012 3.7830 41.9304 54.5265 64.0890 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 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 41.9270 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