Gaussian 09 GINC-KIMIK2063 CBGUSER 000291990 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 120.107 0 1 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10751.inp" -scrdir="/scratch/" chk=000291990.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 000291990 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 2 3 11 12 4 5 7 8 6 13 14 15 16 9 10 17 18 19 20 21 22 23 24 25 26 1.5116 1.5115 1.1101 1.1106 1.3414 1.4939 1.4961 1.3352 1.4767 1.0911 1.1002 1.0996 1.0981 1.499 1.3361 1.0973 1.0982 1.1007 1.0775 1.0781 1.0983 1.0987 1.0968 1.0769 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 11 1 1 4 1 1 7 2 2 6 2 2 2 14 14 15 4 4 9 3 3 3 17 17 18 3 3 20 6 6 6 22 22 23 6 6 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 11 12 11 12 12 4 5 5 7 8 8 6 13 13 14 15 16 15 16 16 9 10 10 17 18 19 18 19 19 20 21 21 22 23 24 23 24 24 25 26 26 111.0931 111.1137 109.4728 109.4342 110.7267 104.8317 120.8567 115.0115 124.1282 115.218 121.9366 122.8437 125.208 121.3655 113.4257 111.2798 112.521 111.1261 107.1282 107.3153 107.2008 114.4811 122.4933 123.0075 112.5937 111.1553 111.2128 107.2328 107.1777 107.1936 123.8432 123.5031 112.6537 111.048 110.9631 112.5631 107.169 107.3697 107.4775 123.7938 123.0961 113.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 11 11 12 12 2 2 11 11 12 12 1 1 5 5 1 1 1 4 4 4 1 1 1 8 8 8 1 1 7 7 2 2 13 13 4 4 4 10 10 10 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 4 5 4 5 4 5 7 8 7 8 7 8 6 13 6 13 14 15 16 14 15 16 17 18 19 17 18 19 20 21 20 21 9 10 9 10 22 23 24 22 23 24 25 26 25 26 106.2137 -74.4472 -15.8749 163.4642 -131.1892 48.1499 -72.0102 108.4573 51.0495 -128.4829 166.1205 -13.412 179.6574 -0.0117 0.3808 -179.2883 46.9359 167.1775 -72.5963 -133.7495 -13.5079 106.7184 169.5283 -70.1336 49.2201 -10.9439 109.3942 -131.2521 -0.426 179.5306 -179.9226 0.034 -108.4152 73.0883 71.2769 -107.2196 -63.4828 55.605 176.1003 115.005 -125.9072 -5.4119 178.3969 -1.2696 0.0285 -179.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4105 LenP2D= 14309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00189 0.00548 0.00639 0.00677 0.00919 0.01333 0.01512 0.01752 0.02070 0.02877 0.02950 0.02969 0.03210 0.03795 0.04819 0.06250 0.06936 0.07063 0.07129 0.07299 0.07336 0.07377 0.10002 0.12033 0.13471 0.15927 0.15956 0.15990 0.16000 0.16000 0.16000 0.16005 0.16012 0.16051 0.16088 0.16130 0.16185 0.16437 0.22474 0.23211 0.24707 0.24931 0.24992 0.25031 0.25429 0.30672 0.31258 0.31714 0.32538 0.32587 0.32720 0.33045 0.33187 0.33607 0.33688 0.33800 0.33861 0.33869 0.33960 0.34012 0.34178 0.34546 0.34961 0.36173 0.36272 0.36354 0.37506 0.39242 0.57807 0.58365 0.60590 RFO step: Lambda=-8.68849421D-09. 1 2 0.00054771 0.00000014 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.89473 2.89490 2.09618 2.09559 2.59202 2.86468 2.86855 2.56895 2.80197 2.08427 2.09455 2.08460 2.09055 2.88054 2.58446 2.08481 2.09431 2.09192 2.07268 2.07187 2.09369 2.09185 2.08491 2.07201 2.06735 1.98172 1.90209 1.90592 1.90293 1.89457 1.87362 2.09029 2.01021 2.18231 2.02329 2.12298 2.13687 2.25832 2.03148 1.99219 1.94568 1.95116 1.92501 1.87868 1.85295 1.90707 2.00432 2.17167 2.10665 1.95088 1.93232 1.93741 1.88939 1.89510 1.85545 2.12274 2.12383 2.03659 1.93239 1.93740 1.95017 1.86391 1.88598 1.89096 2.11332 2.13276 2.03646 2.10133 -1.06841 -0.02336 3.09009 -2.06511 1.04834 -1.08792 2.06375 1.03630 -2.09522 3.07217 -0.05934 3.13096 0.04548 0.02048 -3.06500 1.43835 -2.74112 -0.61555 -1.73309 0.37064 2.49621 3.12103 -1.05422 1.00226 -0.03073 2.07721 -2.14950 -0.00503 3.13009 -3.13589 -0.00076 -2.55067 0.62630 0.53584 -2.57037 -1.00302 1.06401 -3.10619 2.10463 -2.11152 0.00146 3.13604 0.03444 0.03179 -3.06981 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00006 0.00007 -0.00014 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00012 -0.00015 -0.00026 -0.00033 -0.00028 -0.00034 -0.00025 -0.00032 -0.00007 -0.00002 -0.00003 0.00002 -0.00010 -0.00004 0.00003 -0.00001 0.00010 0.00006 -0.00036 -0.00035 -0.00039 -0.00043 -0.00042 -0.00046 -0.00045 -0.00048 -0.00046 -0.00051 -0.00053 -0.00051 -0.00006 -0.00005 0.00000 0.00001 -0.00011 -0.00006 -0.00008 -0.00002 0.00000 0.00002 -0.00003 -0.00005 -0.00003 -0.00008 -0.00009 -0.00002 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00005 -0.00005 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00005 -0.00003 -0.00013 -0.00012 -0.00008 -0.00007 -0.00015 -0.00014 0.00008 0.00019 0.00005 0.00017 0.00006 0.00017 -0.00010 -0.00001 -0.00011 -0.00002 0.00044 0.00039 0.00042 0.00045 0.00041 0.00043 -0.00029 -0.00030 -0.00031 -0.00041 -0.00041 -0.00043 0.00002 -0.00006 0.00014 0.00006 -0.00021 -0.00030 -0.00030 -0.00040 0.00012 0.00010 0.00011 0.00022 0.00019 0.00021 0.00003 -0.00001 -0.00007 -0.00011 -0.00006 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00006 0.00002 0.00003 -0.00007 -0.00006 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00005 -0.00001 0.00003 -0.00006 -0.00003 0.00007 -0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00007 -0.00014 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00017 -0.00018 -0.00039 -0.00045 -0.00036 -0.00042 -0.00040 -0.00046 0.00000 0.00017 0.00002 0.00019 -0.00004 0.00013 -0.00008 -0.00002 -0.00002 0.00004 0.00008 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00074 -0.00077 -0.00077 -0.00092 -0.00094 -0.00094 -0.00004 -0.00011 0.00014 0.00007 -0.00032 -0.00036 -0.00038 -0.00042 0.00013 0.00012 0.00009 0.00017 0.00016 0.00013 -0.00006 -0.00003 -0.00011 -0.00007 2.89467 2.89493 2.09619 2.09559 2.59203 2.86469 2.86855 2.56893 2.80199 2.08428 2.09455 2.08461 2.09055 2.88057 2.58443 2.08481 2.09433 2.09192 2.07271 2.07190 2.09368 2.09186 2.08491 2.07204 2.06736 1.98179 1.90211 1.90596 1.90286 1.89451 1.87363 2.09028 2.01024 2.18228 2.02331 2.12294 2.13689 2.25836 2.03147 1.99216 1.94565 1.95118 1.92506 1.87867 1.85298 1.90701 2.00429 2.17174 2.10661 1.95089 1.93232 1.93739 1.88936 1.89512 1.85547 2.12281 2.12390 2.03646 1.93242 1.93737 1.95015 1.86390 1.88600 1.89097 2.11333 2.13292 2.03628 2.10094 -1.06886 -0.02372 3.08967 -2.06551 1.04788 -1.08792 2.06392 1.03632 -2.09502 3.07213 -0.05921 3.13088 0.04546 0.02046 -3.06496 1.43842 -2.74107 -0.61552 -1.73307 0.37063 2.49617 3.12028 -1.05499 1.00149 -0.03165 2.07627 -2.15044 -0.00508 3.12998 -3.13575 -0.00069 -2.55099 0.62594 0.53547 -2.57078 -1.00289 1.06413 -3.10610 2.10480 -2.11136 0.00159 3.13598 0.03441 0.03169 -3.06988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.002099 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 2 3 11 12 4 5 7 8 6 13 14 15 16 9 10 17 18 19 20 21 22 23 24 25 26 1.5318 1.5319 1.1093 1.1089 1.3716 1.5159 1.518 1.3594 1.4827 1.103 1.1084 1.1031 1.1063 1.5243 1.3676 1.1032 1.1083 1.107 1.0968 1.0964 1.1079 1.107 1.1033 1.0965 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 11 1 1 4 1 1 7 2 2 6 2 2 2 14 14 15 4 4 9 3 3 3 17 17 18 3 3 20 6 6 6 22 22 23 6 6 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 11 12 11 12 12 4 5 5 7 8 8 6 13 13 14 15 16 15 16 16 9 10 10 17 18 19 18 19 19 20 21 21 22 23 24 23 24 24 25 26 26 113.5444 108.9818 109.2013 109.0297 108.551 107.3505 119.7646 115.1766 125.037 115.9258 121.6379 122.4337 129.392 116.3955 114.1441 111.4795 111.7931 110.2948 107.6402 106.1661 109.267 114.839 124.4275 120.7022 111.777 110.7139 111.0057 108.2541 108.581 106.3096 121.6242 121.6865 116.6883 110.7178 111.0046 111.7363 106.7941 108.0586 108.3442 121.0842 122.1979 116.6807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 3 11 11 12 12 2 2 11 11 12 12 1 1 5 5 1 1 1 4 4 4 1 1 1 8 8 8 1 1 7 7 2 2 13 13 4 4 4 10 10 10 4 4 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 4 5 4 5 4 5 7 8 7 8 7 8 6 13 6 13 14 15 16 14 15 16 17 18 19 17 18 19 20 21 20 21 9 10 9 10 22 23 24 22 23 24 25 26 25 120.3972 -61.2155 -1.3383 177.049 -118.322 60.0653 -62.3334 118.2441 59.3755 -120.047 176.0225 -3.4001 179.3908 2.6057 1.1733 -175.6118 82.4113 -157.0544 -35.2682 -99.2985 21.2358 143.022 178.8217 -60.4022 57.425 -1.7608 119.0153 -123.1575 -0.2884 179.3412 -179.673 -0.0435 -146.1427 35.8845 30.7015 -147.2713 -57.4688 60.9635 -177.9717 120.5866 -120.9812 0.0837 179.6819 1.9733 1.8215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511567 0.000000 1.511502 2.492781 0.000000 2.482740 1.341380 3.427601 0.000000 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17423 0.81411 0.72197 0.74767 0.88292 0.91770 0.89518 0.15250 0.23683 0.16533 1.17444 0.81400 0.75852 0.34353 0.88665 0.89984 0.77894 -0.06928 -0.22762 0.17210 1.17447 0.81405 0.76366 0.31201 0.86653 0.82468 0.86708 -0.03657 0.06163 -0.22029 1.17435 0.81398 0.74642 0.55396 0.89537 0.92660 0.81203 0.06834 0.22976 0.26498 1.17415 0.81426 0.72177 0.72777 0.94468 0.88204 0.92533 0.25374 0.16216 0.22695 1.17442 0.81400 0.76117 0.35202 0.89522 0.79401 0.88930 -0.18655 0.11072 -0.02939 1.17417 0.81428 0.72413 0.73004 0.93829 0.91556 0.89264 0.24857 0.22415 0.16599 1.17436 0.81420 0.74811 0.60316 0.88905 0.84821 0.91728 0.19884 0.23401 0.33850 1.17420 0.81427 0.72690 0.72472 0.89953 0.92595 0.91422 0.17837 0.23889 0.22314 1.17437 0.81415 0.74979 0.58758 0.93705 0.81453 0.89892 0.32445 0.25376 0.17729 0.51117 0.27016 0.51067 0.27343 0.51802 0.24240 0.51005 0.24370 0.51018 0.23794 0.51155 0.26258 0.51309 0.25702 0.51110 0.26391 0.51013 0.24242 0.52247 0.25021 0.52192 0.25144 0.51128 0.26140 0.51080 0.25545 0.51334 0.25782 0.52240 0.24919 0.52099 0.24576 -0.2305 -0.2553 0.3699 0.5051 -62.6038 -62.0297 -62.1654 0.4661 -1.5145 0.1970 -0.3375 0.2366 0.1009 0.4661 -1.5145 0.1970 -17.6378 -6.4989 8.5602 0.4325 6.9157 -1.2822 4.2290 5.4948 4.1546 5.0685 -2026.5978 -347.8843 -382.8051 25.6670 -17.8721 6.2630 -25.4416 3.9926 -26.9004 -400.2093 -399.2745 -125.2939 -12.2895 2.6086 -4.4048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531827 0.000000 1.531912 2.562813 0.000000 2.512770 1.371636 3.614017 0.000000 2.572983 1.515925 3.126588 2.562594 0.000000 3.946181 2.580943 4.948787 1.482740 3.184438 0.000000 2.585413 3.152370 1.517973 3.815082 3.808760 4.979185 0.000000 2.525781 3.607188 1.359427 4.816116 3.769326 6.121033 2.523048 0.000000 4.966756 3.799187 6.143627 2.533954 4.550577 1.524318 6.192321 7.342988 0.000000 4.686837 3.198916 5.416525 2.522277 3.232347 1.367635 5.314266 6.499466 2.514513 0.000000 1.109253 2.163866 2.164561 2.577595 3.506522 4.054187 2.836276 3.232546 4.816482 5.015276 0.000000 1.108938 2.166472 2.158110 3.215739 2.829109 4.570510 3.510976 2.600794 5.488227 5.327409 1.787135 0.000000 2.645115 2.107842 3.795153 1.102950 3.525242 2.180108 3.910867 5.056925 2.675597 3.394722 2.227455 3.376865 0.000000 3.038183 2.181064 3.058496 3.168504 1.108387 3.703851 3.445009 3.626389 5.188786 3.452671 3.992867 3.472957 4.108802 0.000000 3.496825 2.180959 4.203035 2.743351 1.103125 2.839758 4.772374 4.867797 4.126387 2.656975 4.305538 3.697075 3.812453 1.785064 0.000000 2.675575 2.164537 3.176987 3.379383 1.106272 4.133475 4.209612 3.447189 5.379697 4.270480 3.717067 2.505016 4.212996 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5.745324 4.932679 6.010845 7.168911 5.856551 5.552394 7.840974 8.361283 0.000000 4.979659 3.930485 6.324501 2.828493 4.670889 2.181408 6.615044 7.433818 1.106957 3.250075 4.818291 5.291614 2.901488 5.490903 4.229438 5.318190 7.688890 6.549507 6.099528 7.536662 8.403800 1.778085 0.000000 5.966098 4.692233 7.077758 3.485547 5.226219 2.187788 7.047780 8.267005 1.103286 2.635520 5.881225 6.488124 3.734440 5.783862 4.628168 6.094625 8.044178 7.016312 6.300878 8.538337 9.122968 1.789581 1.792020 0.000000 5.767319 4.272186 6.510156 3.515465 4.211259 2.149670 6.358785 7.581564 2.737587 1.096459 6.059749 6.373043 4.288874 4.404764 3.477650 5.204855 7.175909 6.649995 5.402661 7.950534 8.279412 3.517140 3.506900 2.390507 0.000000 4.488569 3.049425 4.945816 2.804889 2.752683 2.159100 4.788495 5.932423 3.527302 1.093992 4.995738 5.160110 3.782025 2.657375 2.311368 3.819535 5.514470 5.283926 3.813507 6.377732 6.543077 4.173780 4.206855 3.727711 1.864470 0.000000 2.6866651 0.5936612 0.5777867 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= 130 130 130 130 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4088 LenP2D= 14176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.69D-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= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.751307288089 -389.859215925079 -0.107908636990 -390.038866454327 -0.179650529248 -390.038183164834 0.000683289494 -390.039366725061 -0.001183560228 -390.039393007094 -0.000026282033 -390.039396264393 -0.000003257299 -390.039404427235 -0.000008162843 -390.039404276592 0.000000150643 -390.039404605453 -0.000000328861 -390.039404634609 -0.000000029156 -390.039404642560 -0.000000007952 -390.039404643075 -0.000000000515 -390.039404643112 -0.000000000037 -390.039404643120 -0.000000000008 -390.039404643 15 3.884138674111e+02 -1.923120633017e+03 6.351908764465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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. -9.06947588e-02 -1.00438225e-01 1.45523555e-01 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002617879 -0.006843600 0.013467822 0.011184977 0.000632552 0.007293594 -0.007466993 -0.010336722 0.001152037 -0.012210116 -0.007519528 -0.009335881 -0.004558040 0.012279702 -0.004658947 -0.000424926 -0.006631585 0.011057661 -0.000329884 -0.001121289 -0.010959056 0.015643405 0.013172791 0.001939833 -0.009786380 0.000119842 0.003077611 -0.002027333 0.010703876 -0.017089632 -0.002368884 0.000276399 -0.003287103 0.001433661 0.002502381 -0.002662649 0.004550630 -0.007169690 0.004029249 0.004075703 0.000633815 -0.000258676 -0.001946239 -0.000358439 -0.000228657 0.001607306 0.001336358 0.006954809 0.003928740 0.001927858 -0.001966730 -0.000094447 -0.006604171 0.001465934 -0.003763323 -0.000587262 -0.000064292 -0.002414538 0.004117842 0.014420885 0.007294244 -0.000069897 -0.012757439 0.000027869 -0.006416511 0.001886506 0.001926827 0.000649028 0.004858960 -0.004242407 0.001976859 -0.002855369 -0.015304555 0.003291631 0.000155099 0.012646828 0.000037759 -0.005635569 0.017089632 0.006749203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.050281191745 -390.050286729977 -0.000005538232 -390.050286720526 0.000000009451 -390.050286735399 -0.000000014872 -390.050286737047 -0.000000001648 -390.050286737183 -0.000000000137 -390.050286737202 -0.000000000019 -390.050286737201 0.000000000001 -390.050286737 8 3.878169483351e+02 -1.903742324736e+03 6.258219483524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.911864 -9.911595 -9.911514 -9.898344 -9.892439 -9.886463 -9.885527 -9.883158 -9.881925 -9.881683 -0.752242 -0.725403 -0.690352 -0.621993 -0.616653 -0.610991 -0.601976 -0.508380 -0.464849 -0.448222 -0.414271 -0.407717 -0.401062 -0.391482 -0.370611 -0.362569 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131 132 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17427 0.81411 0.72293 0.73854 0.87428 0.91480 0.89018 0.14518 0.26060 0.17178 1.17450 0.81401 0.75747 0.38578 0.88939 0.88462 0.75630 -0.06756 -0.20362 0.17067 1.17452 0.81408 0.76329 0.33819 0.88470 0.78564 0.85894 -0.08156 0.08709 -0.19962 1.17440 0.81400 0.74679 0.57857 0.89507 0.91158 0.80295 0.04116 0.18742 0.27081 1.17419 0.81428 0.72214 0.73658 0.93976 0.87339 0.91804 0.25114 0.16064 0.23207 1.17448 0.81405 0.76164 0.36615 0.88635 0.83341 0.83010 -0.18095 0.01790 0.05636 1.17421 0.81431 0.72373 0.73550 0.93267 0.91105 0.88271 0.24742 0.22208 0.16348 1.17442 0.81425 0.74744 0.62473 0.90224 0.81278 0.90763 0.18292 0.26514 0.31771 1.17423 0.81430 0.72482 0.73876 0.89319 0.90961 0.91803 0.18474 0.22142 0.23025 1.17441 0.81418 0.74792 0.62794 0.93197 0.84135 0.84408 0.29305 0.21804 0.22589 0.51116 0.27791 0.51074 0.26905 0.51507 0.28250 0.50622 0.26349 0.50813 0.24106 0.50975 0.26616 0.51083 0.26312 0.50738 0.27238 0.50727 0.25660 0.51395 0.26670 0.51367 0.26556 0.50832 0.26861 0.50787 0.26254 0.51091 0.26592 0.51347 0.27194 0.51545 0.25366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.706676 0.438447 0.574721 -0.422742 -0.822219 0.440511 -0.807183 -0.749263 -0.809340 -0.718846 0.210927 0.220214 0.202429 0.230286 0.250805 0.224092 0.226055 0.220235 0.236134 0.219341 0.220766 0.223070 0.229589 0.223164 0.214596 0.230887 0.00000 -3.83681727e-02 -1.20601714e-01 5.61918582e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0975 -0.3065 0.1428 0.3520 -62.4963 -62.2717 -63.0973 1.4919 -1.1964 -0.7296 0.1255 0.3501 -0.4755 1.4919 -1.1964 -0.7296 -17.0527 -9.1441 5.0158 -2.4423 2.1263 -4.4101 6.6866 3.1327 1.3128 7.1664 -2199.7935 -393.5925 -327.7281 16.8086 -21.2712 -7.5060 1.1222 -5.6936 -0.0150 -459.1127 -422.9584 -118.9353 3.1382 3.2671 -3.3622 0 -390.0502867 4.301E-9 9.644E-6 0.0932941,0.2602588,-0.353553,1.1091858,-0.8895151,-0.5424182 C01 [X(C10H16)] -0.0383682 -0.1206017 0.0561919 @ -0.000032295 0.000009795 0.000009313 0.000023993 -0.000015209 0.000004788 0.000006666 -0.000000233 -0.000009246 0.000002172 -0.000003933 -0.000007488 0.000004161 0.000005579 0.000001585 -0.000006689 0.000017408 -0.000014185 0.000002363 -0.000001171 -0.000001924 -0.000022919 -0.000020554 0.000001444 -0.000013149 -0.000006179 -0.000007315 0.000022788 -0.000020074 0.000027541 0.000000788 -0.000002287 -0.000001118 0.000005689 0.000002550 -0.000000716 -0.000001517 -0.000001245 -0.000000885 0.000000111 -0.000005069 -0.000000924 -0.000001783 0.000003810 0.000000519 -0.000004378 0.000002882 0.000002376 0.000001738 -0.000000626 0.000002631 0.000002737 -0.000005976 0.000001568 -0.000000597 -0.000002475 0.000005283 0.000009158 0.000002542 0.000010653 0.000012444 0.000000769 0.000006807 -0.000000409 0.000004074 0.000001431 -0.000000315 0.000005207 0.000000810 0.000000276 0.000005184 -0.000007767 -0.000006149 0.000009347 -0.000014760 -0.000004886 0.000015886 -0.000010422 120.107 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291990 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11443.inp" -scrdir="/scratch/" chk=000291990-Freq.chk nprocshared=4 mem=3GB #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 000291990 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000025 0.021822 0.005518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.690597e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.0531172240 132 304 132 38 38 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531826 0.000000 1.531913 2.562813 0.000000 2.512771 1.371637 3.614017 0.000000 2.572983 1.515925 3.126588 2.562595 0.000000 3.946180 2.580943 4.948787 1.482739 3.184437 0.000000 2.585413 3.152369 1.517974 3.815083 3.808759 4.979185 0.000000 2.525781 3.607188 1.359427 4.816116 3.769326 6.121033 2.523048 0.000000 4.966756 3.799188 6.143628 2.533953 4.550577 1.524319 6.192321 7.342988 0.000000 4.686837 3.198917 5.416526 2.522278 3.232347 1.367636 5.314266 6.499466 2.514514 0.000000 1.109253 2.163866 2.164561 2.577595 3.506522 4.054187 2.836276 3.232547 4.816481 5.015276 0.000000 1.108937 2.166472 2.158110 3.215739 2.829110 4.570510 3.510976 2.600794 5.488226 5.327409 1.787136 0.000000 2.645115 2.107843 3.795153 1.102950 3.525242 2.180108 3.910868 5.056926 2.675597 3.394723 2.227455 3.376865 0.000000 3.038183 2.181064 3.058496 3.168505 1.108386 3.703851 3.445009 3.626389 5.188786 3.452671 3.992867 3.472957 4.108802 0.000000 3.496825 2.180959 4.203036 2.743352 1.103125 2.839758 4.772374 4.867797 4.126387 2.656975 4.305538 3.697075 3.812454 1.785063 0.000000 2.675575 2.164537 3.176987 3.379383 1.106273 4.133475 4.209612 3.447189 5.379696 4.270480 3.717067 2.505015 4.212996 1.770636 1.801690 0.000000 3.537618 4.143154 2.182650 4.876075 4.561505 5.971036 1.103232 2.659410 7.231668 6.162994 3.846276 4.332374 5.008496 4.003591 5.542382 4.867634 0.000000 2.866525 3.550589 2.173145 3.904663 4.529759 5.104190 1.108263 3.241836 6.117392 5.632588 2.669350 3.838376 3.691513 4.329522 5.432287 4.979723 1.792017 0.000000 2.848315 2.831428 2.175868 3.320958 3.365105 4.248532 1.106998 3.266744 5.549166 4.398163 3.188578 3.861434 3.610374 2.878094 4.180319 4.016545 1.794679 1.772781 0.000000 2.763032 3.866905 2.148181 5.143153 3.898412 6.447138 3.530143 1.096814 7.599493 6.883005 3.519140 2.369669 5.407716 3.971087 4.939200 3.285697 3.754783 4.176146 4.198789 0.000000 3.536439 4.528592 2.148463 5.700676 4.579108 6.953217 2.771417 1.096387 8.232057 7.214158 4.165426 3.696105 5.943532 4.213098 5.666258 4.298929 2.444484 3.527037 3.566951 1.866887 0.000000 5.102643 4.161890 6.229399 2.798553 5.171517 2.178526 6.125480 7.503446 1.107934 3.245419 4.725856 5.724883 2.518597 5.745324 4.932680 6.010845 7.168911 5.856552 5.552395 7.840974 8.361283 0.000000 4.979659 3.930485 6.324501 2.828492 4.670889 2.181408 6.615044 7.433818 1.106956 3.250075 4.818290 5.291614 2.901488 5.490902 4.229438 5.318190 7.688890 6.549507 6.099528 7.536662 8.403800 1.778086 0.000000 5.966098 4.692234 7.077759 3.485547 5.226220 2.187789 7.047781 8.267005 1.103286 2.635521 5.881225 6.488125 3.734440 5.783863 4.628169 6.094626 8.044178 7.016313 6.300879 8.538338 9.122969 1.789581 1.792020 0.000000 5.767319 4.272186 6.510157 3.515465 4.211259 2.149670 6.358785 7.581565 2.737587 1.096459 6.059749 6.373043 4.288874 4.404764 3.477650 5.204855 7.175909 6.649995 5.402662 7.950534 8.279412 3.517140 3.506899 2.390507 0.000000 4.488569 3.049425 4.945817 2.804890 2.752683 2.159100 4.788495 5.932423 3.527303 1.093992 4.995738 5.160110 3.782025 2.657375 2.311368 3.819535 5.514470 5.283927 3.813507 6.377732 6.543077 4.173780 4.206855 3.727712 1.864471 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,5,4,1,6,3,2/CRV:1.3,3.3,6.3,8.3,9.3,10.3/rA:26CC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s3;s3;s6;s6;s1;s1;s4;s5;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6866647 0.5936611 0.5777866 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= 4278 NPrTT= 21168 LenC2= 4088 LenP2D= 14176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.69D-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= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.783537604394 -389.881381332858 -0.097843728464 -390.044733662211 -0.163352329353 -390.040284629389 0.004449032822 -390.050057940755 -0.009773311366 -390.050208941163 -0.000151000408 -390.050221352417 -0.000012411254 -390.050223862105 -0.000002509688 -390.050284602745 -0.000060740640 -390.050284675674 -0.000000072930 -390.050284731501 -0.000000055826 -390.050284792740 -0.000000061239 -390.050284794297 -0.000000001557 -390.050284794422 -0.000000000125 -390.050284794463 -0.000000000041 -390.050284794 15 3.878169850328e+02 -1.903742390477e+03 6.258220034258e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714863. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.41D-15 1.23D-09 XBig12= 2.46D+02 1.07D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 4.76D+01 1.60D+00. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 1.24D-01 4.15D-02. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 1.72D-05 4.28D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 7.98D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 2.51D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.210 -11.314 95.473 12.911 5.751 89.725 245.239 -30.007 172.041 38.436 17.845 155.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.900S 2018-04-10T13:17:07.000+02:00 -9.91186 -9.91159 -9.91152 -9.89835 -9.89243 -9.88646 -9.88553 -9.88315 -9.88192 -9.88169 -0.75224 -0.72540 -0.69035 -0.62199 -0.61665 -0.61099 -0.60198 -0.50838 -0.46485 -0.44822 -0.41427 -0.40772 -0.40106 -0.39148 -0.37061 -0.36257 -0.35440 -0.35045 -0.33567 -0.32227 -0.32086 -0.31136 -0.30589 -0.29853 -0.28261 -0.24305 -0.21286 -0.18873 -0.04799 -0.01271 0.02838 0.08699 0.09818 0.10964 0.11606 0.12127 0.12898 0.13500 0.14224 0.14580 0.15232 0.15613 0.15923 0.16811 0.17515 0.18099 0.18424 0.18959 0.20767 0.21433 0.22148 0.23655 0.24436 0.24927 0.25377 0.25872 0.26502 0.27932 0.29885 0.30272 0.31971 0.32946 0.34432 0.35418 0.36460 0.37206 0.37796 0.39532 0.40455 0.42887 0.44157 0.44407 0.45962 0.47333 0.48254 0.49527 0.52069 0.52989 0.54148 0.57227 0.58979 0.60655 0.64210 0.65249 0.66924 0.70589 0.78040 0.86136 0.87342 0.91158 0.93144 0.94523 0.96787 0.98253 1.01596 1.03748 1.04893 1.08310 1.08538 1.10384 1.12036 1.13391 1.14980 1.17302 1.18491 1.20596 1.21723 1.25279 1.26164 1.30109 1.35189 1.41417 22.34785 22.44673 22.55745 22.61369 22.62122 22.64563 22.67865 22.69418 22.70612 22.75247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.706701 0.438483 0.574676 -0.422744 -0.822210 0.440601 -0.807148 -0.749257 -0.809343 -0.718932 0.210937 0.220228 0.202435 0.230270 0.250785 0.224089 0.226050 0.220222 0.236129 0.219340 0.220772 0.223069 0.229586 0.223165 0.214604 0.230895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.275536 0.438483 0.574676 -0.220309 -0.117067 0.440601 -0.124747 -0.309144 -0.133524 -0.273432 0.00000 3.98381131e-02 -1.22493903e-01 -5.09191429e-02 1.52210299e+02 -1.13142868e+01 9.54727767e+01 1.29113402e+01 5.75130218e+00 8.97247462e+01 -9.3034 -0.0005 -0.0004 0.0006 6.0316 14.3564 37.3197 54.7017 57.4976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1676 54.6797 57.4660 109.6295 161.1681 168.9462 181.3136 190.3138 237.9546 297.1788 342.7436 381.7891 411.0381 427.2524 455.0998 517.2634 526.9875 616.6972 686.3123 713.3357 804.1912 825.7492 874.3865 883.2701 921.0479 928.3620 943.7320 966.3239 989.2978 1003.7476 1006.9334 1028.4622 1044.7187 1049.9601 1059.9315 1174.4298 1191.0610 1266.5044 1284.3739 1288.1991 1375.1859 1390.2892 1393.1058 1398.7318 1424.3640 1426.3256 1448.6427 1458.4742 1461.7519 1463.9311 1469.4115 1475.6465 1478.1582 1636.8967 1651.5635 1671.4486 2958.0595 2965.2186 2965.8203 2967.3349 3019.1537 3038.5542 3039.3486 3043.6094 3058.5884 3085.0549 3085.8155 3087.1117 3088.5681 3100.7557 3188.1749 3206.2260 2.9455 2.8969 2.7027 2.6414 1.1065 1.1612 1.9167 2.2569 1.5528 2.8828 2.7831 2.2339 2.4571 2.4309 2.0137 2.4299 2.3520 2.0604 1.1070 1.2350 2.7607 3.2823 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