Gaussian 09 GINC-KIMIK2077 CBGUSER 000291682 EM64L-G09RevD.01 10-Apr-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 179.0536095999999 0 1 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1314.inp" -scrdir="/scratch/" chk=000291682.chk nprocshared=4 mem=3GB #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 000291682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 12 12 12 11 18 10 11 8 10 14 9 11 13 15 16 17 12 1.3401 1.3338 1.3391 1.3681 0.9981 1.2088 1.2053 1.481 1.3846 1.0219 1.5246 1.5352 1.1334 1.1 1.1003 1.0985 1.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 7 7 7 9 9 11 8 8 8 15 15 16 5 5 7 4 4 6 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 10 14 14 9 11 13 11 13 13 15 16 17 16 17 17 7 12 12 6 8 8 2 3 10 3 10 10 113.0724 120.2298 116.6007 123.1695 111.4404 107.258 109.4862 108.8593 110.2747 109.4553 111.1434 111.0439 112.9112 106.8841 107.4518 107.1103 124.5759 120.6207 114.803 121.4275 109.0656 129.5023 105.0907 104.8232 114.3669 105.1789 111.9366 114.5244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 14 14 14 8 8 14 14 7 7 7 11 11 11 13 13 13 7 7 9 9 13 13 5 5 5 7 7 7 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 8 9 11 13 9 11 13 5 12 5 12 15 16 17 15 16 17 15 16 17 4 6 4 6 4 6 1 2 3 1 2 3 -0.2234 -179.5132 -117.074 123.8711 5.1928 62.8721 -56.1829 -174.8611 -0.3107 179.452 179.7469 -0.4903 179.0957 60.2503 -60.0708 -62.8079 178.3467 58.0255 57.2846 -61.5608 178.118 -143.0387 37.7467 96.2577 -82.9569 -24.3405 156.4449 119.8101 0.435 -119.1693 -59.9629 -179.3381 61.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 18798 LenC2= 3273 LenP2D= 11504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00325 0.00439 0.00604 0.01070 0.02091 0.02165 0.03656 0.04125 0.05065 0.05104 0.05661 0.05866 0.06612 0.10003 0.10981 0.14875 0.15850 0.15911 0.16057 0.16282 0.17220 0.17606 0.21708 0.23187 0.24005 0.24826 0.25434 0.25857 0.26167 0.27682 0.28436 0.29953 0.30962 0.33628 0.33708 0.33862 0.35192 0.35922 0.43881 0.44280 0.47583 0.49124 0.51334 0.53394 0.56237 0.96742 1.01293 RFO step: Lambda=-1.85791905D-07. 1 2 0.00102109 0.00000063 0.00000203 0.00000196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.69526 2.65444 2.65173 2.62099 1.88116 2.38193 2.36522 2.78088 2.58292 1.94276 2.93569 2.88337 2.09137 2.08296 2.08209 2.08520 2.93867 1.92369 2.10691 2.04816 2.12694 1.96387 1.86579 1.90172 1.94338 1.88748 1.90057 1.91860 1.90044 1.93497 1.90084 1.90445 1.90416 2.20141 2.09529 1.98649 2.15696 1.94209 2.18404 1.86384 1.86549 1.96618 1.87872 1.94164 1.94314 0.00280 -3.12381 -1.28717 2.85732 0.80598 1.90540 -0.23329 -2.28462 0.00397 -3.13864 3.09224 -0.05037 3.12968 1.04865 -1.04636 -1.05913 -3.14017 1.04801 1.02830 -1.05274 3.13544 -2.99742 0.15943 1.13432 -1.99201 -0.94533 2.21153 -3.11672 1.07422 -1.02130 0.02581 -2.06643 2.12124 -0.00001 0.00013 -0.00009 -0.00003 -0.00002 0.00006 0.00011 -0.00002 0.00002 -0.00003 0.00003 0.00003 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00007 -0.00002 0.00000 0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00005 -0.00003 0.00012 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00009 -0.00007 0.00010 -0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00008 0.00006 -0.00013 0.00011 -0.00003 -0.00005 -0.00009 -0.00007 0.00014 -0.00002 -0.00007 -0.00005 0.00009 0.00004 0.00000 0.00007 -0.00009 0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00011 0.00000 0.00007 -0.00012 -0.00002 0.00011 0.00069 0.00075 0.00064 -0.00014 -0.00008 -0.00020 0.00011 0.00045 0.00099 0.00132 0.00029 0.00022 0.00029 0.00026 0.00020 0.00027 0.00033 0.00027 0.00034 -0.00024 -0.00011 -0.00030 -0.00017 -0.00025 -0.00012 0.00079 0.00071 0.00075 0.00047 0.00040 0.00043 -0.00010 0.00038 -0.00020 -0.00006 -0.00004 0.00004 0.00011 -0.00003 0.00005 -0.00003 0.00002 0.00016 0.00009 -0.00013 0.00001 0.00004 0.00006 -0.00007 0.00002 0.00011 -0.00012 -0.00015 0.00027 -0.00028 0.00022 -0.00018 0.00013 -0.00044 -0.00003 0.00001 0.00032 0.00010 0.00004 -0.00001 0.00015 -0.00015 -0.00020 0.00029 -0.00008 -0.00005 0.00006 0.00037 -0.00024 -0.00012 -0.00003 -0.00008 -0.00012 0.00090 0.00054 0.00039 0.00071 0.00036 0.00021 -0.00006 -0.00013 0.00014 0.00007 0.00076 0.00065 0.00061 0.00115 0.00103 0.00100 0.00133 0.00121 0.00117 0.00004 0.00000 -0.00008 -0.00012 -0.00008 -0.00011 -0.00070 -0.00080 -0.00039 -0.00063 -0.00074 -0.00032 -0.00001 0.00031 -0.00011 -0.00007 -0.00004 0.00008 0.00014 -0.00004 0.00004 -0.00005 0.00008 0.00010 0.00011 -0.00014 -0.00001 0.00005 0.00000 -0.00008 0.00011 0.00019 -0.00025 -0.00004 0.00024 -0.00033 0.00013 -0.00025 0.00026 -0.00045 -0.00010 -0.00004 0.00042 0.00014 0.00004 0.00007 0.00006 -0.00013 -0.00022 0.00033 -0.00011 -0.00009 0.00004 0.00048 -0.00025 -0.00005 -0.00015 -0.00010 -0.00001 0.00159 0.00129 0.00102 0.00057 0.00028 0.00001 0.00006 0.00032 0.00113 0.00140 0.00105 0.00087 0.00090 0.00142 0.00123 0.00127 0.00166 0.00148 0.00151 -0.00020 -0.00010 -0.00038 -0.00029 -0.00032 -0.00023 0.00009 -0.00009 0.00036 -0.00016 -0.00034 0.00011 2.69525 2.65475 2.65163 2.62092 1.88112 2.38201 2.36536 2.78084 2.58296 1.94271 2.93577 2.88347 2.09148 2.08282 2.08208 2.08525 2.93868 1.92362 2.10702 2.04835 2.12669 1.96383 1.86603 1.90139 1.94350 1.88723 1.90083 1.91815 1.90035 1.93493 1.90126 1.90460 1.90420 2.20148 2.09535 1.98636 2.15674 1.94241 2.18392 1.86375 1.86553 1.96667 1.87848 1.94159 1.94299 0.00269 -3.12382 -1.28559 2.85861 0.80701 1.90598 -0.23301 -2.28461 0.00402 -3.13831 3.09337 -0.04897 3.13073 1.04952 -1.04545 -1.05772 -3.13893 1.04928 1.02995 -1.05126 3.13696 -2.99762 0.15933 1.13393 -1.99230 -0.94565 2.21130 -3.11664 1.07413 -1.02094 0.02565 -2.06677 2.12135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000035 0.003794 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.495215e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 12 12 12 11 18 10 11 8 10 14 9 11 13 15 16 17 12 1.4263 1.4047 1.4032 1.387 0.9955 1.2605 1.2516 1.4716 1.3668 1.0281 1.5535 1.5258 1.1067 1.1023 1.1018 1.1034 1.5551 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 10 7 7 7 9 9 11 8 8 8 15 15 16 5 5 7 4 4 6 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 10 14 14 9 11 13 11 13 13 15 16 17 16 17 17 7 12 12 6 8 8 2 3 10 3 10 10 110.2195 120.7173 117.3511 121.8646 112.5215 106.9018 108.9606 111.3473 108.1447 108.8945 109.9277 108.8874 110.8659 108.9103 109.1171 109.1002 126.1315 120.0512 113.8173 123.5845 111.2733 125.136 106.7902 106.8847 112.6539 107.6428 111.2479 111.3337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 18 18 10 10 10 14 14 14 8 8 14 14 7 7 7 11 11 11 13 13 13 7 7 9 9 13 13 5 5 5 7 7 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 6 8 9 11 13 9 11 13 5 12 5 12 15 16 17 15 16 17 15 16 17 4 6 4 6 4 6 1 2 3 1 2 0.1602 -178.9814 -73.7497 163.7122 46.1794 109.1716 -13.3666 -130.8993 0.2273 -179.8306 177.1721 -2.8858 179.3174 60.083 -59.952 -60.6838 -179.9182 60.0468 58.9171 -60.3173 179.6477 -171.7395 9.1349 64.9915 -114.134 -54.1633 126.7112 -178.575 61.5482 -58.5163 1.4791 -118.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.0536095999999 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.122592 0.000000 2.122995 2.123046 0.000000 6.475495 6.657061 5.891253 0.000000 3.359684 2.682600 3.357141 4.463794 0.000000 5.492133 6.171148 4.812657 2.245904 4.735620 0.000000 2.966022 3.632091 2.976775 3.529651 2.297353 2.880905 0.000000 4.369502 4.885655 4.384415 2.366574 2.830521 2.482654 1.481008 0.000000 4.888878 5.818355 5.425461 3.207085 3.893882 3.229204 2.483646 1.524600 0.000000 2.441352 2.402659 2.442682 4.382514 1.208806 4.075234 1.384564 2.484990 3.531654 0.000000 5.343756 5.822386 4.853493 1.368115 3.951351 1.205292 2.428834 1.535187 2.488844 3.531418 0.000000 1.340076 1.333765 1.339075 5.738838 2.412838 4.991140 2.483679 3.876948 4.778659 1.561371 4.747004 0.000000 4.789240 4.867505 4.759269 2.421489 2.383187 3.317839 2.144236 1.133367 2.192364 2.561404 2.190973 4.111984 0.000000 2.838141 3.961838 2.849895 3.983264 3.215637 2.712838 1.021932 2.143156 2.809931 2.123589 2.687872 2.658753 3.047663 0.000000 5.964654 6.764280 6.416434 3.042617 4.600391 3.599980 3.441814 2.178120 1.099987 4.432031 2.765092 5.781859 2.521689 3.822422 0.000000 4.601211 5.561770 5.522360 4.140788 3.742826 4.223645 2.758057 2.177141 1.100342 3.486388 3.461884 4.650587 2.548030 3.165543 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6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13096 0.86128 1.02888 0.89537 1.38453 1.41349 1.14825 0.47623 0.49270 0.30344 1.13096 0.86125 1.03198 0.88862 1.21383 1.38350 1.34846 0.35110 0.45949 0.44106 1.13096 0.86128 1.02921 0.89537 1.41905 1.13334 1.39349 0.49512 0.29392 0.47978 1.13232 0.85942 0.95305 0.87067 1.09829 1.21118 1.15553 0.31617 0.42588 0.38106 1.13246 0.85920 0.97695 0.83532 1.30562 1.05468 1.04562 0.41874 0.25062 0.29238 1.13246 0.85921 0.97657 0.82398 1.19564 1.07943 1.13447 0.40973 0.19438 0.38936 1.15916 0.83118 0.82399 0.71449 0.95353 1.05784 1.09915 0.12114 0.28460 0.34349 1.17433 0.81413 0.73318 0.59960 0.76915 0.89334 0.94122 -0.00101 0.09213 0.10445 1.17420 0.81432 0.72670 0.68950 0.93590 0.92662 0.86685 0.22103 0.20566 0.12411 1.17442 0.81428 0.79626 0.21182 0.87608 0.84592 0.81810 0.11388 0.09205 0.11231 1.17460 0.81390 0.81199 0.20765 0.81555 0.88410 0.76197 0.12528 0.09897 0.13151 1.17465 0.81380 0.83048 0.24835 0.88569 0.76820 0.72276 0.12263 0.08495 0.07865 0.49050 0.21538 0.48557 0.16840 0.50855 0.24636 0.50853 0.23922 0.51031 0.26186 0.46791 0.14536 -4.3089 -0.2085 -1.6613 4.6228 -65.8946 -74.0283 -66.3119 3.1316 -4.1368 5.2954 2.8503 -5.2833 2.4330 3.1316 -4.1368 5.2954 -50.7241 2.2285 -6.4137 8.6899 4.2733 15.1494 -10.9279 10.8289 -9.6805 -7.4837 -1883.2580 -425.5178 -335.1535 -72.6744 -108.3264 -14.6377 -6.6352 -15.1744 -5.6471 -443.9847 -364.9322 -125.0190 39.8074 -8.5459 -23.6226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.0536095999999 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.272622 0.000000 2.272865 2.266488 0.000000 6.038213 7.031363 6.855513 0.000000 3.643858 2.967857 2.946504 5.187036 0.000000 4.313282 5.843542 5.675930 2.326108 4.945230 0.000000 2.657399 3.417385 3.439947 3.645676 2.342789 2.708233 0.000000 4.118909 4.707304 4.724645 2.405703 2.872376 2.468370 1.471576 0.000000 4.967997 5.028512 5.625330 2.985709 3.281870 3.501101 2.515986 1.553499 0.000000 2.482151 2.444303 2.444394 4.812969 1.260462 4.054267 1.366821 2.467504 3.184396 0.000000 4.671384 5.793418 5.661590 1.386966 4.313775 1.251622 2.408159 1.525813 2.543065 3.692550 0.000000 1.426271 1.404670 1.403235 6.074096 2.443396 4.821705 2.450127 3.842807 4.562657 1.555078 4.812085 0.000000 4.651199 5.095934 4.756035 2.623335 2.702321 3.195143 2.109186 1.106707 2.170018 2.677811 2.155586 4.150177 0.000000 2.220541 3.603958 3.611924 3.839407 3.257535 2.252968 1.028065 2.147699 3.193746 2.099702 2.464022 2.596949 2.913235 0.000000 6.007304 6.103610 6.586867 2.689446 4.104859 3.907279 3.457308 2.189880 1.102253 4.159996 2.797253 5.601915 2.494970 4.105404 0.000000 4.998529 4.575628 5.321359 3.968851 2.683312 4.414525 2.764206 2.176111 1.101796 2.929998 3.485462 4.310776 2.488196 3.614094 1.793348 0.000000 4.895964 5.027217 5.940539 3.387611 3.921404 3.461131 2.794340 2.202742 1.103442 3.578781 2.807003 4.714080 3.096332 3.188517 1.796999 1.796437 0.000000 6.554551 7.759152 7.533199 0.995469 6.092607 2.425806 4.368127 3.281708 3.873110 5.613204 1.966980 6.762973 3.553583 4.368272 3.561743 4.902038 4.103978 0.000000 1.7572890 0.4652804 0.4153022 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 18798 LenC2= 3257 LenP2D= 11458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.74D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -772.929425401957 -772.718390682525 0.211034719432 -773.144735680299 -0.426344997774 -773.173844199699 -0.029108519401 -773.250542425313 -0.076698225613 -773.256056403041 -0.005513977728 -773.257029859969 -0.000973456928 -773.257156128500 -0.000126268531 -773.257166278950 -0.000010150449 -773.257135455608 0.000030823341 -773.257135074672 0.000000380936 -773.257135641567 -0.000000566895 -773.257135673435 -0.000000031867 -773.257135685889 -0.000000012454 -773.257135687239 -0.000000001351 -773.257135687410 -0.000000000170 -773.257135687412 -0.000000000003 -773.257135687 17 7.709672810264e+02 -3.344999742650e+03 1.040386473098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69524988e+00 -8.20446877e-02 -6.53603978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 0.004627296 -0.007087671 -0.073836751 0.041310776 -0.035930710 0.038204459 -0.019341268 0.067640857 0.022773177 -0.016595872 -0.016992490 0.018849034 0.002811472 -0.056841736 0.045071780 0.005245335 0.064828661 -0.027009542 0.002327028 -0.005669884 0.001065130 0.006141233 0.001237626 0.010931807 -0.003398361 -0.010410284 -0.011265818 -0.007724549 0.050499881 -0.041354911 0.003397415 -0.052473560 0.019424591 -0.026112100 -0.021250008 0.010405511 0.001524390 0.016306016 -0.012416509 0.002662439 0.002638324 0.000530590 -0.002884091 -0.000418575 0.002105917 0.002955072 -0.001354429 0.001338551 -0.000056510 0.005221789 -0.001146491 0.003110295 0.000056194 -0.003670525 0.073836751 0.025913115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.285758922755 -773.287350330864 -0.001591408109 -773.287302078209 0.000048252655 -773.287365238094 -0.000063159885 -773.287365439237 -0.000000201144 -773.287374652995 -0.000009213758 -773.287374552286 0.000000100709 -773.287374750683 -0.000000198397 -773.287374801953 -0.000000051271 -773.287374808757 -0.000000006804 -773.287374809038 -0.000000000281 -773.287374809080 -0.000000000042 -773.287374809083 -0.000000000004 -773.287374809 13 7.700507680365e+02 -3.326766325526e+03 1.031879057344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -24.324979 -24.321020 -24.320997 -18.849685 -18.807491 -18.779255 -14.071147 -10.169626 -10.077167 -10.050778 -9.996762 -9.919233 -1.208576 -1.131662 -1.131260 -1.058479 -0.994578 -0.979089 -0.894415 -0.755924 -0.687719 -0.643469 -0.608299 -0.569401 -0.559474 -0.534604 -0.532252 -0.477331 -0.476168 -0.451766 -0.433155 -0.414763 -0.406725 -0.405381 -0.401950 -0.387596 -0.381040 -0.378501 -0.369834 -0.361870 -0.360841 -0.358623 -0.347532 -0.314281 -0.275236 -0.260783 -0.249293 -0.089914 -0.083852 0.002229 0.010521 0.030784 0.057946 0.074761 0.079437 0.100693 0.104434 0.122383 0.141076 0.150174 0.153980 0.164256 0.178536 0.204666 0.238173 0.243945 0.247786 0.266650 0.270055 0.289322 0.304304 0.322949 0.325632 0.350320 0.370027 0.372872 0.401470 0.424182 0.440207 0.450589 0.475172 0.532051 0.546658 0.570849 0.589007 0.605763 0.626447 0.665006 0.701554 0.726837 0.733727 0.749557 0.773361 0.784684 0.800263 0.824681 0.837043 0.867830 0.877063 0.897551 0.929804 0.942629 0.955122 0.967512 1.028278 1.063524 1.075869 1.106670 1.126349 1.134798 1.165771 1.200542 1.234558 1.410611 1.561148 1.649395 1.657335 1.772770 1.823207 2.131131 22.222240 22.354686 22.427539 22.546229 22.592277 31.444949 41.421366 41.484355 41.514902 52.885035 52.900425 53.026736 37.166939 37.166679 37.166940 29.115855 29.117146 29.117312 22.044920 15.964770 15.956838 15.956898 15.958334 15.956429 3.293750 3.870888 3.871636 2.510218 2.497841 2.837270 2.149325 1.684702 2.346584 1.618086 2.238929 1.480101 2.112747 2.735501 2.738316 1.585276 1.800634 2.050083 1.815321 1.875693 2.954440 2.836548 2.871634 1.960172 3.132682 2.434978 2.370241 2.010813 3.498771 2.277179 1.532680 2.404199 2.386015 2.033566 2.519502 2.316060 2.456931 1.977293 3.055363 3.927925 1.949695 2.907011 1.562811 1.861213 2.230049 2.084532 1.288671 1.723111 1.284875 2.181694 1.500728 1.435020 1.414455 1.567104 1.799212 1.647701 2.214355 1.561147 2.205241 1.856434 1.965191 2.110400 1.816454 1.789545 1.888895 2.228935 2.185868 3.040880 3.410607 2.655713 2.259701 2.454405 2.389276 2.311287 2.484593 2.760388 2.757108 2.808722 3.053281 3.205460 2.948576 2.678203 2.862338 3.020243 2.885183 3.219944 2.881560 2.906830 2.926783 3.348456 3.106663 3.128986 2.740747 3.347568 3.060581 2.638882 2.853661 2.910099 3.177971 3.235787 3.167242 3.687621 4.884340 5.146169 5.111049 6.295976 6.338414 6.444339 57.407454 57.406881 57.381319 57.401373 57.382018 80.074214 105.853957 105.843037 105.844834 135.442312 135.439123 135.433877 7.700507680365D+02 PT1808.300S 2018-04-10T21:58:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O O N C C C C C H H H H H H -0.135128 -0.110250 -0.131518 -0.403563 -0.171597 -0.195227 -0.388567 -0.120525 -0.684902 0.144883 0.174469 0.269853 0.294124 0.346033 0.245096 0.252252 0.227836 0.386731 0.00000 -18.77925 -14.07115 -10.16963 -10.07717 -10.05078 -9.99676 -9.91923 -1.20858 -1.13166 -1.13126 -1.05848 -0.99458 -0.97909 -0.89442 -0.75592 -0.68772 -0.64347 -0.60830 -0.56940 -0.55947 -0.53460 -0.53225 -0.47733 -0.47617 -0.45177 -0.43315 -0.41476 -0.40673 -0.40538 -0.40195 -0.38760 -0.38104 -0.37850 -0.36983 -0.36187 -0.36084 -0.35862 -0.34753 -0.31428 -0.27524 -0.26078 -0.24929 -0.08991 -0.08385 0.00223 0.01052 0.03078 0.05795 0.07476 0.07944 0.10069 0.10443 0.12238 0.14108 0.15017 0.15398 0.16426 0.17854 0.20467 0.23817 0.24394 0.24779 0.26665 0.27006 0.28932 0.30430 0.32295 0.32563 0.35032 0.37003 0.37287 0.40147 0.42418 0.44021 0.45059 0.47517 0.53205 0.54666 0.57085 0.58901 0.60576 0.62645 0.66501 0.70155 0.72684 0.73373 0.74956 0.77336 0.78468 0.80026 0.82468 0.83704 0.86783 0.87706 0.89755 0.92980 0.94263 0.95512 0.96751 1.02828 1.06352 1.07587 1.10667 1.12635 1.13480 1.16577 1.20054 1.23456 1.41061 1.56115 1.64940 1.65733 1.77277 1.82321 2.13113 22.22224 22.35469 22.42754 22.54623 22.59228 31.44495 41.42137 41.48436 41.51490 52.88503 52.90043 53.02674 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 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 -24.32498 -24.32102 -24.32100 -18.84968 -18.80749 -18.77925 -14.07115 -10.16963 -10.07717 -10.05078 -9.99676 -9.91923 -1.20858 -1.13166 -1.13126 -1.05848 -0.99458 -0.97909 -0.89442 -0.75592 -0.68772 -0.64347 -0.60830 -0.56940 -0.55947 -0.53460 -0.53225 -0.47733 -0.47617 -0.45177 -0.43315 -0.41476 -0.40673 -0.40538 -0.40195 -0.38760 -0.38104 -0.37850 -0.36983 -0.36187 -0.36084 -0.35862 -0.34753 -0.31428 -0.27524 -0.26078 -0.24929 -0.08991 -0.08385 0.00223 0.01052 0.03078 0.05795 0.07476 0.07944 0.10069 0.10443 0.12238 0.14108 0.15017 0.15398 0.16426 0.17854 0.20467 0.23817 0.24394 0.24779 0.26665 0.27006 0.28932 0.30430 0.32295 0.32563 0.35032 0.37003 0.37287 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13103 0.86124 1.03067 0.91200 1.39792 1.12475 1.38449 0.49906 0.34080 0.49195 1.13104 0.86122 1.03337 0.91158 1.30067 1.36694 1.23846 0.42765 0.47117 0.39939 1.13104 0.86122 1.03349 0.91135 1.31030 1.40928 1.18665 0.43244 0.49488 0.36889 1.13235 0.85938 0.95514 0.88506 1.00517 1.19109 1.25343 0.21531 0.40714 0.49390 1.13256 0.85912 0.97917 0.86274 1.31110 1.02998 1.02493 0.43173 0.22459 0.36024 1.13255 0.85915 0.97814 0.85594 1.28406 1.06202 1.02635 0.45163 0.21007 0.37321 1.15916 0.83115 0.82602 0.71486 0.95097 1.01974 1.14383 0.09929 0.20480 0.45152 1.17432 0.81414 0.73700 0.57695 0.77073 0.88404 0.95587 0.00866 0.02672 0.14141 1.17423 0.81435 0.72677 0.69925 0.94955 0.89256 0.87149 0.22270 0.17398 0.13889 1.17446 0.81431 0.79537 0.21506 0.86978 0.86268 0.78728 0.08858 0.05177 0.15829 1.17466 0.81393 0.80981 0.23829 0.83094 0.88250 0.71487 0.10608 0.09718 0.17299 1.17493 0.81372 0.82328 0.34215 0.84659 0.73323 0.69277 0.10942 0.08420 0.07129 0.50424 0.20437 0.47256 0.14762 0.50709 0.24537 0.50623 0.22313 0.50801 0.27000 0.46908 0.13471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O O N C C C C C H H H H H H -0.173924 -0.141509 -0.139547 -0.397969 -0.216177 -0.233126 -0.401333 -0.089840 -0.663759 0.182430 0.158755 0.308420 0.291391 0.379816 0.247547 0.270636 0.221982 0.396208 0.00000 -2.07529616e+00 1.78903545e-01 -2.28621771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2749 0.4547 -0.5811 5.3262 -62.8471 -75.9910 -67.5968 1.9059 -1.4077 3.2341 5.9645 -7.1793 1.2149 1.9059 -1.4077 3.2341 -70.6241 2.9132 12.7604 2.7434 19.7248 9.6153 -0.3321 3.0856 1.7011 -3.8717 -1805.9107 -548.1141 -214.0312 -118.5925 -33.6199 27.5157 -3.6388 -0.3400 -16.6041 -456.8393 -398.7319 -121.9332 17.1250 -6.8261 -4.5297 0 -773.2873748 6.435E-9 6.091E-5 4.4344445,-5.3376576,0.9032131,1.4170007,-1.0466054,2.4044509 C01[X(C5H6F3N1O3)] -2.0752962 0.1789035 -0.2286218 @ 0.000058795 0.000001297 -0.000009670 0.000090834 -0.000046308 -0.000080367 -0.000036858 -0.000020092 -0.000079587 -0.000007383 0.000063988 -0.000019010 0.000003901 -0.000064987 0.000006592 0.000005851 0.000109102 -0.000029080 -0.000071361 0.000005882 0.000037113 -0.000013382 0.000107819 0.000000936 -0.000032405 -0.000127557 -0.000037755 0.000042709 0.000007179 -0.000010278 -0.000069467 -0.000171311 0.000051862 -0.000134763 0.000123839 0.000164486 0.000047398 -0.000037156 0.000006604 0.000037787 -0.000031088 -0.000021700 0.000021324 0.000064349 0.000026541 0.000020301 0.000018709 0.000009838 0.000020399 0.000010431 -0.000010961 0.000016320 -0.000014097 -0.000005562 179.0536095999999 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000291682 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.0536095999999 0 1 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23550.inp" -scrdir="/scratch/" chk=000291682-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 000291682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000060 0.040994 0.012078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.601735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.5491013713 132 312 132 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.0536095999999 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.272622 0.000000 2.272865 2.266488 0.000000 6.038213 7.031364 6.855514 0.000000 3.643857 2.967858 2.946504 5.187036 0.000000 4.313282 5.843542 5.675930 2.326109 4.945230 0.000000 2.657398 3.417386 3.439947 3.645676 2.342789 2.708233 0.000000 4.118908 4.707304 4.724645 2.405703 2.872376 2.468370 1.471577 0.000000 4.967997 5.028513 5.625330 2.985709 3.281870 3.501102 2.515986 1.553499 0.000000 2.482151 2.444303 2.444394 4.812969 1.260462 4.054267 1.366821 2.467504 3.184396 0.000000 4.671384 5.793418 5.661590 1.386966 4.313775 1.251622 2.408160 1.525813 2.543064 3.692550 0.000000 1.426270 1.404671 1.403235 6.074096 2.443396 4.821705 2.450127 3.842807 4.562658 1.555078 4.812085 0.000000 4.651199 5.095934 4.756035 2.623335 2.702322 3.195143 2.109186 1.106707 2.170018 2.677812 2.155585 4.150177 0.000000 2.220541 3.603959 3.611924 3.839407 3.257535 2.252967 1.028065 2.147698 3.193746 2.099701 2.464022 2.596949 2.913235 0.000000 6.007304 6.103610 6.586867 2.689447 4.104859 3.907279 3.457308 2.189881 1.102253 4.159995 2.797253 5.601916 2.494970 4.105404 0.000000 4.998530 4.575628 5.321359 3.968852 2.683312 4.414526 2.764207 2.176112 1.101796 2.929998 3.485462 4.310777 2.488196 3.614095 1.793348 0.000000 4.895964 5.027217 5.940539 3.387611 3.921404 3.461132 2.794341 2.202742 1.103441 3.578781 2.807003 4.714080 3.096332 3.188517 1.796998 1.796437 0.000000 6.554550 7.759152 7.533199 0.995469 6.092607 2.425806 4.368127 3.281708 3.873110 5.613203 1.966980 6.762973 3.553583 4.368272 3.561743 4.902038 4.103978 0.000000 C5H6F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.0536095999999 AuxInfo=1/0/N:9,8,11,10,12,1,2,3,7,4,6,5/E:(6,7,8)/CRV:3.3,4.3,11.1,12.1/rA:18FFFOO1O1NCCC3C3CHHHHHH/rB:;;;;;;s7;s8;s5s7;s4s6s8;s1s2s3s10;s8;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 1.7572890 0.4652804 0.4153022 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= 18798 LenC2= 3257 LenP2D= 11458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.74D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -772.942487305555 -772.561637386742 0.380849918812 -773.131013455383 -0.569376068640 -773.150784892169 -0.019771436787 -773.270796112330 -0.120011220160 -773.283330788195 -0.012534675865 -773.287074641609 -0.003743853414 -773.287302787203 -0.000228145594 -773.287333552284 -0.000030765081 -773.287335014810 -0.000001462526 -773.287380468930 -0.000045454119 -773.287380488443 -0.000000019514 -773.287380503581 -0.000000015138 -773.287380574740 -0.000000071159 -773.287380583615 -0.000000008875 -773.287380583743 -0.000000000128 -773.287380583741 0.000000000002 -773.287380583757 -0.000000000016 -773.287380584 18 7.700507534626e+02 -3.326766269051e+03 1.031879033634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.01D-15 1.75D-09 XBig12= 1.15D+02 4.94D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.01D-15 1.75D-09 XBig12= 9.43D+01 1.88D+00. 54 vectors produced by pass 2 Test12= 7.01D-15 1.75D-09 XBig12= 2.77D-01 8.41D-02. 54 vectors produced by pass 3 Test12= 7.01D-15 1.75D-09 XBig12= 2.67D-04 2.43D-03. 42 vectors produced by pass 4 Test12= 7.01D-15 1.75D-09 XBig12= 5.37D-08 2.15D-05. 9 vectors produced by pass 5 Test12= 7.01D-15 1.75D-09 XBig12= 9.36D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 7.01D-15 1.75D-09 XBig12= 1.94D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.215 3.423 73.596 -0.551 -4.386 51.645 129.908 9.603 155.648 -1.981 -26.012 88.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT495.500S 2018-04-10T22:00:39.000+02:00 -24.32498 -24.32102 -24.32100 -18.84969 -18.80749 -18.77925 -14.07115 -10.16963 -10.07717 -10.05078 -9.99676 -9.91923 -1.20858 -1.13166 -1.13126 -1.05848 -0.99458 -0.97909 -0.89441 -0.75592 -0.68772 -0.64347 -0.60830 -0.56940 -0.55947 -0.53460 -0.53225 -0.47733 -0.47617 -0.45177 -0.43315 -0.41476 -0.40673 -0.40538 -0.40195 -0.38759 -0.38104 -0.37850 -0.36983 -0.36187 -0.36084 -0.35862 -0.34753 -0.31428 -0.27524 -0.26078 -0.24929 -0.08992 -0.08385 0.00223 0.01052 0.03078 0.05795 0.07476 0.07943 0.10069 0.10443 0.12238 0.14108 0.15018 0.15399 0.16426 0.17854 0.20467 0.23818 0.24393 0.24778 0.26663 0.27007 0.28932 0.30431 0.32295 0.32563 0.35033 0.37004 0.37288 0.40147 0.42418 0.44018 0.45059 0.47517 0.53205 0.54665 0.57084 0.58900 0.60576 0.62644 0.66500 0.70155 0.72684 0.73373 0.74956 0.77335 0.78470 0.80026 0.82468 0.83703 0.86783 0.87706 0.89754 0.92981 0.94263 0.95512 0.96751 1.02828 1.06352 1.07586 1.10668 1.12634 1.13480 1.16576 1.20053 1.23455 1.41062 1.56115 1.64940 1.65734 1.77277 1.82321 2.13113 22.22224 22.35469 22.42754 22.54623 22.59228 31.44495 41.42137 41.48436 41.51491 52.88503 52.90042 53.02674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O O N C C C C C H H H H H H -0.173921 -0.141507 -0.139538 -0.397956 -0.216189 -0.233134 -0.401338 -0.089818 -0.663758 0.182469 0.158710 0.308393 0.291398 0.379821 0.247544 0.270639 0.221983 0.396202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F O O O N C C C C C -0.173921 -0.141507 -0.139538 -0.001754 -0.216189 -0.233134 -0.021517 0.201579 0.076409 0.182469 0.158710 0.308393 0.00000 -2.07057762e+00 -1.94212346e-01 2.57502268e-01 8.82147930e+01 3.42306597e+00 7.35957727e+01 -5.50752855e-01 -4.38593593e+00 5.16454351e+01 -4.8152 -2.7395 -0.0013 -0.0009 -0.0009 8.0446 21.2055 59.5868 61.5327 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 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 21.0395 59.5788 61.5323 92.3640 109.2139 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