Gaussian 09 GINC-KIMIK2132 CBGUSER 000093323 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.87559999999996 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9799.inp" -scrdir="/scratch/" chk=000093323.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 8 9 10 11 6 7 8 9 12 10 11 13 14 15 16 17 18 19 20 21 1.7832 1.7856 1.7832 1.7855 1.4265 1.4191 1.5292 1.5272 1.0982 1.5292 1.5271 1.0982 1.0927 1.0945 1.0938 1.0932 1.0928 1.0945 1.0938 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 8 8 9 5 5 5 10 10 11 1 1 1 6 6 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 9 12 9 12 12 10 11 13 11 13 13 6 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 111.3457 108.4179 110.0887 110.7319 113.3392 107.3619 106.8738 108.422 110.0861 110.8869 113.3427 107.2938 106.7863 112.9218 106.3348 107.0737 111.9884 110.3756 107.8612 110.4892 107.9997 105.6431 111.5413 111.8099 109.1201 112.9186 106.3383 107.0607 112.0219 110.3678 107.8461 110.4905 108.0088 105.6463 111.5425 111.8102 109.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 11 11 11 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 9 12 10 11 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 85.8509 -149.6496 -31.687 85.8438 -149.6514 -31.703 61.5291 -58.4751 -178.6621 -61.0159 178.9798 58.7928 -178.799 61.1967 -58.9903 59.4283 179.571 -57.9318 -178.9577 -58.815 63.6822 -60.8911 59.2517 -178.2511 61.5242 -58.5065 -178.6912 -61.0228 178.9464 58.7617 -178.6556 61.3136 -58.8711 59.4231 179.579 -57.9419 -178.9571 -58.8012 63.678 -61.029 59.1269 -178.3939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 5253 NPrTT= 24128 LenC2= 4688 LenP2D= 14635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00407 0.00415 0.00457 0.01327 0.01681 0.04405 0.04616 0.04840 0.04903 0.05443 0.05480 0.05495 0.05603 0.05709 0.05714 0.05792 0.06163 0.07326 0.07813 0.14014 0.15732 0.16000 0.16000 0.16001 0.16003 0.16061 0.16142 0.16997 0.18681 0.19298 0.19882 0.21454 0.22356 0.22381 0.22920 0.23137 0.27287 0.27363 0.27487 0.29502 0.29747 0.30733 0.31657 0.32869 0.33882 0.34093 0.34299 0.34358 0.34379 0.34448 0.34488 0.34498 0.34579 0.35090 0.41997 0.47815 RFO step: Lambda=-2.40204056D-08. 1 2 0.00059186 0.00000017 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.56694 3.57954 3.56695 3.57947 2.77995 2.77998 2.89768 2.89553 2.09986 2.89766 2.89559 2.09984 2.07582 2.08032 2.07999 2.07453 2.07582 2.08033 2.08000 2.07452 2.03556 1.89594 1.92283 1.92181 1.95938 1.84764 1.91482 1.89614 1.92260 1.92189 1.95942 1.84761 1.91478 1.96722 1.85035 1.83744 1.91786 1.94542 1.94250 1.91993 1.84073 1.84698 1.96259 1.94383 1.94327 1.96723 1.85033 1.83746 1.91793 1.94540 1.94245 1.91985 1.84073 1.84703 1.96261 1.94382 1.94327 2.32421 -1.80607 0.30825 2.32218 -1.80807 0.30610 1.24456 -0.81496 -2.97682 -0.88626 -2.94578 1.17555 -2.97513 1.24854 -0.91332 1.24173 -2.99552 -0.80043 -2.92600 -0.88007 1.31502 -0.87676 1.16918 -2.91892 1.24427 -0.81527 -2.97709 -0.88641 -2.94595 1.17541 -2.97523 1.24841 -0.91341 1.24179 -2.99549 -0.80038 -2.92583 -0.87993 1.31518 -0.87663 1.16928 -2.91880 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00007 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00013 -0.00017 -0.00015 -0.00008 -0.00012 -0.00013 0.00001 -0.00001 0.00000 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 -0.00010 -0.00005 -0.00008 -0.00010 0.00001 0.00000 0.00001 0.00009 0.00007 0.00008 0.00007 0.00005 0.00006 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00021 -0.00018 -0.00019 -0.00020 0.00013 0.00007 0.00013 0.00010 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00007 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00005 -0.00012 0.00017 0.00008 -0.00007 -0.00010 0.00002 -0.00003 0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00007 -0.00007 -0.00005 0.00006 0.00007 0.00007 0.00002 -0.00007 -0.00006 0.00005 0.00011 -0.00006 -0.00011 -0.00004 -0.00008 0.00005 0.00008 0.00009 -0.00005 0.00003 -0.00011 0.00007 0.00009 -0.00004 -0.00043 -0.00048 -0.00029 0.00063 0.00060 0.00062 0.00001 0.00011 -0.00006 -0.00008 0.00002 -0.00015 -0.00001 0.00010 -0.00008 0.00056 0.00051 0.00056 0.00047 0.00043 0.00047 0.00032 0.00028 0.00032 0.00013 0.00022 0.00001 0.00011 0.00020 0.00000 0.00014 0.00023 0.00003 -0.00016 -0.00012 -0.00005 -0.00019 -0.00015 -0.00007 -0.00021 -0.00017 -0.00009 0.00009 0.00005 0.00009 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00010 0.00014 0.00011 -0.00010 -0.00010 0.00005 0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00008 -0.00006 -0.00005 0.00005 0.00006 0.00007 0.00005 -0.00008 -0.00004 -0.00001 0.00010 -0.00004 -0.00012 -0.00002 -0.00007 0.00004 0.00007 0.00009 -0.00005 0.00004 -0.00009 0.00001 0.00009 -0.00002 -0.00056 -0.00065 -0.00044 0.00055 0.00048 0.00049 0.00002 0.00011 -0.00006 -0.00003 0.00006 -0.00011 0.00003 0.00012 -0.00004 0.00052 0.00045 0.00047 0.00043 0.00035 0.00038 0.00027 0.00019 0.00022 0.00014 0.00021 0.00002 0.00020 0.00027 0.00008 0.00021 0.00028 0.00009 -0.00035 -0.00032 -0.00025 -0.00038 -0.00035 -0.00029 -0.00038 -0.00036 -0.00029 3.56703 3.57959 3.56704 3.57954 2.77993 2.77995 2.89767 2.89553 2.09986 2.89767 2.89550 2.09983 2.07581 2.08030 2.07999 2.07453 2.07580 2.08031 2.07999 2.07453 2.03553 1.89584 1.92298 1.92191 1.95928 1.84754 1.91487 1.89615 1.92257 1.92193 1.95937 1.84763 1.91479 1.96714 1.85030 1.83739 1.91791 1.94547 1.94258 1.91998 1.84065 1.84694 1.96258 1.94394 1.94323 1.96711 1.85031 1.83739 1.91797 1.94547 1.94254 1.91980 1.84078 1.84694 1.96263 1.94391 1.94326 2.32365 -1.80673 0.30781 2.32273 -1.80760 0.30660 1.24458 -0.81486 -2.97688 -0.88629 -2.94572 1.17544 -2.97509 1.24866 -0.91336 1.24225 -2.99507 -0.79995 -2.92558 -0.87971 1.31540 -0.87649 1.16937 -2.91870 1.24441 -0.81505 -2.97707 -0.88621 -2.94568 1.17549 -2.97503 1.24869 -0.91332 1.24144 -2.99581 -0.80063 -2.92621 -0.88028 1.31490 -0.87701 1.16892 -2.91909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.002622 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.735089e-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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 8 9 10 11 6 7 8 9 12 10 11 13 14 15 16 17 18 19 20 21 1.8875 1.8942 1.8875 1.8942 1.4711 1.4711 1.5334 1.5322 1.1112 1.5334 1.5323 1.1112 1.0985 1.1009 1.1007 1.0978 1.0985 1.1009 1.1007 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 5 8 8 9 5 5 5 10 10 11 1 1 1 6 6 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 9 12 9 12 12 10 11 13 11 13 13 6 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 116.6293 108.6294 110.1703 110.1114 112.2642 105.8622 109.7112 108.6406 110.1568 110.1162 112.2667 105.8602 109.709 112.7135 106.0175 105.2775 109.8856 111.4642 111.2972 110.004 105.466 105.824 112.4481 111.3735 111.341 112.7141 106.0159 105.2786 109.8894 111.463 111.2943 109.9994 105.4663 105.8272 112.4495 111.3728 111.3414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 11 11 11 13 13 13 5 5 5 10 10 10 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 9 12 10 11 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 133.1674 -103.4805 17.6613 133.0511 -103.5949 17.5384 71.308 -46.694 -170.5591 -50.7788 -168.7808 67.354 -170.4621 71.5359 -52.3293 71.146 -171.6306 -45.861 -167.6477 -50.4242 75.3454 -50.2346 66.9889 -167.2415 71.2916 -46.7114 -170.5746 -50.7876 -168.7906 67.3462 -170.4684 71.5286 -52.3346 71.1492 -171.629 -45.8584 -167.638 -50.4162 75.3545 -50.2272 66.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.87559999999996 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867179 0.000000 6.157922 3.698832 0.000000 3.698922 6.068068 4.867143 0.000000 3.092291 3.048603 3.089011 3.045105 0.000000 2.764451 2.725712 4.047382 4.011333 1.426508 0.000000 4.045259 4.009232 2.764479 2.725592 1.419140 2.350028 0.000000 1.783151 4.131823 5.353480 3.778847 2.398303 1.529217 3.075907 0.000000 3.230080 1.785570 4.522507 5.211928 2.421513 1.527176 3.628403 2.553665 0.000000 5.351307 3.775816 1.783244 4.131725 2.392502 3.074926 1.529215 4.189809 4.036235 0.000000 4.521919 5.211441 3.230169 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.87559999999996 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.012329 0.000000 5.876336 5.387813 0.000000 5.390591 5.425207 5.012463 0.000000 3.299060 3.272455 3.299072 3.272166 0.000000 2.854689 2.814529 4.752084 3.488759 1.471089 0.000000 4.752414 3.487209 2.854692 2.814441 1.471100 2.503642 0.000000 1.887545 4.211994 5.588601 3.774388 2.440607 1.533388 3.649818 0.000000 3.162478 1.894214 5.335807 4.937140 2.462996 1.532249 3.427687 2.545474 0.000000 5.588100 3.771289 1.887547 4.211912 2.440778 3.649173 1.533377 4.867326 4.122136 0.000000 5.337609 4.935965 3.162643 1.894172 2.462830 3.428583 1.532281 4.124287 4.683091 2.545529 0.000000 3.798539 2.899753 5.225545 2.955803 2.126737 1.111197 2.552642 2.125434 2.175101 3.885183 3.300351 0.000000 5.225488 2.954202 3.798525 2.899547 2.126802 2.552385 1.111189 3.885405 3.299285 2.125392 2.175096 2.201523 0.000000 2.431814 4.981969 5.420505 3.130167 2.585517 2.168824 3.594978 1.098478 3.484158 4.905605 3.646756 2.529341 3.980367 0.000000 2.422757 4.511970 6.637626 4.269579 3.405892 2.190559 4.492317 1.100859 2.876748 5.769809 4.954400 2.423008 4.512829 1.815756 0.000000 3.350480 2.431361 6.426415 5.499384 3.431002 2.201653 4.393091 2.761858 1.100685 5.189070 5.548690 2.591064 4.136122 3.815700 2.661917 0.000000 2.887236 2.434597 5.081184 5.582610 2.633875 2.186092 3.765345 2.939641 1.097793 4.161385 5.054609 3.090011 3.892971 3.845409 3.444983 1.815521 0.000000 5.419121 3.126694 2.431795 4.981912 2.585925 3.593843 2.168864 4.904775 3.643931 1.098479 3.484253 3.979696 2.529300 5.171205 5.760889 4.714013 3.531369 0.000000 6.637227 4.265962 2.422778 4.511791 3.406034 4.491730 2.190537 5.769989 4.952126 1.100863 2.876726 4.512687 2.422978 5.762030 6.608631 5.972213 5.099483 1.815729 0.000000 6.428097 5.497577 3.350624 2.431330 3.430897 4.393832 2.201702 5.191177 5.548296 2.761899 1.100687 4.137165 2.591115 4.716964 5.974501 6.425545 5.941275 3.815748 2.661880 0.000000 5.083440 5.581633 2.887522 2.434604 2.633610 3.766331 2.186110 4.163792 5.054821 2.939770 1.097791 3.893993 3.089991 3.534469 5.102017 5.941944 5.244529 3.845597 3.445042 1.815526 0.000000 0.5119900 0.3783043 0.3364010 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 24128 LenC2= 4660 LenP2D= 14359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.22D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2149.20026774672 -2149.22479453280 -0.024526786076 -2149.29434245860 -0.069547925808 -2149.31717766674 -0.022835208131 -2149.32131313110 -0.004135464369 -2149.32163095066 -0.000317819551 -2149.32163347072 -0.000002520069 -2149.32220090257 -0.000567431849 -2149.32220149421 -0.000000591641 -2149.32220144789 0.000000046322 -2149.32220154351 -0.000000095622 -2149.32220154556 -0.000000002041 -2149.32220154577 -0.000000000211 -2149.32220154573 0.000000000033 -2149.32220155 14 2.143552432843e+03 -7.270079606056e+03 1.889889069612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15992387e-02 2.87824621e-03 -1.97121294e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015684465 -0.015267272 0.028711607 0.019638955 0.030501273 0.004016717 0.015700888 0.015261906 0.028690398 -0.019663897 -0.030527609 0.004042211 -0.003810857 0.001184257 0.023777936 -0.019434482 -0.000627160 -0.001383946 0.022017853 -0.000246555 -0.003571679 -0.001458952 0.012801447 -0.025681187 -0.014105442 -0.021567157 0.003094695 0.002126001 -0.012830898 -0.026077399 0.014658837 0.021417007 0.003011425 0.002661234 0.003257826 -0.010022124 -0.002579421 -0.003351220 -0.010210736 0.006230707 -0.001849309 -0.002454479 -0.004502816 0.002205374 -0.004471791 -0.003362845 -0.000629054 -0.004601037 -0.002114506 -0.005760978 0.002278449 -0.006255143 0.001804455 -0.002379949 0.004536059 -0.002124205 -0.004484236 0.003316954 0.000606277 -0.004554022 0.002085340 0.005741595 0.002269146 0.030527609 0.012811397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2149.35027201947 -2149.35029653579 -0.000024516316 -2149.35029635830 0.000000177486 -2149.35029671402 -0.000000355714 -2149.35029672335 -0.000000009331 -2149.35029672504 -0.000000001698 -2149.35029672517 -0.000000000130 -2149.35029672520 -0.000000000024 -2149.35029673 8 2.142645028657e+03 -7.171921414536e+03 1.841232647016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704887 -100.704844 -100.695791 -100.695768 -18.788093 -9.993886 -9.993859 -9.971927 -9.971895 -9.971121 -9.971091 -9.183591 -9.183546 -9.174430 -9.174408 -7.009135 -7.009091 -7.000342 -7.000320 -6.995940 -6.995896 -6.995547 -6.995503 -6.986640 -6.986618 -6.986134 -6.986112 -0.964604 -0.806132 -0.786494 -0.775762 -0.773656 -0.717277 -0.683885 -0.627925 -0.626690 -0.565004 -0.545170 -0.489770 -0.453265 -0.447533 -0.426796 -0.425719 -0.418298 -0.397725 -0.395064 -0.380112 -0.363198 -0.359782 -0.358258 -0.339822 -0.293982 -0.277885 -0.276170 -0.272993 -0.270917 -0.263306 -0.260727 -0.258325 -0.256219 -0.233389 -0.046871 -0.045816 -0.038826 -0.035074 0.032289 0.078341 0.087632 0.089381 0.100936 0.111340 0.111907 0.118740 0.126588 0.141730 0.148539 0.167919 0.173910 0.180789 0.195526 0.222615 0.253984 0.255377 0.270282 0.273089 0.282445 0.307216 0.312191 0.318082 0.319564 0.337212 0.345024 0.354700 0.371929 0.400000 0.405376 0.439505 0.476754 0.480350 0.565739 0.596255 0.611266 0.613322 0.643629 0.688751 0.695454 0.703907 0.708810 0.727448 0.743726 0.750085 0.759257 0.796608 0.823851 0.830777 0.839675 0.860221 0.910828 0.923751 0.952851 0.985238 1.000836 1.009577 1.022470 1.048159 1.092210 1.110629 1.116861 1.142404 1.176700 1.187558 1.200823 1.267581 1.339652 1.697920 5.888647 5.891072 5.894577 5.895186 5.905792 5.908325 5.910003 5.915094 5.927202 5.927632 5.928231 5.933111 8.601086 8.632920 8.712538 8.720806 22.391062 22.438845 22.564833 22.565698 22.572477 22.605051 41.513584 217.465846 217.503948 217.592493 217.601948 137.017113 137.017114 137.017136 137.017136 29.117544 15.959396 15.960081 15.957002 15.957079 15.957029 15.957028 21.398314 21.398311 21.398351 21.398351 20.480006 20.480006 20.479604 20.479604 20.497014 20.497016 20.497681 20.497682 20.497282 20.497282 20.498115 20.498115 2.410112 1.941407 2.419314 2.604895 2.621331 2.584218 2.372889 1.998287 1.950374 1.774357 1.509407 1.308564 1.353488 1.237608 1.143480 1.376947 1.216994 1.307403 1.387976 1.570759 1.985901 1.942709 1.862428 1.850878 2.103646 2.327274 2.371066 2.297464 2.293909 2.335621 2.377594 2.332098 2.360845 2.364883 2.428709 2.467759 2.516769 2.478125 2.193414 1.495069 1.208171 1.360974 1.310432 1.293585 1.627849 1.263751 1.259996 1.134860 1.313388 1.428712 1.301590 1.276982 1.741331 1.903951 1.461777 1.503219 1.436736 1.610811 1.553680 1.719525 1.617511 1.989668 1.354400 2.062532 1.785530 1.634389 2.816894 1.811189 2.469879 2.398598 2.164606 1.976638 2.986127 3.176897 3.245548 3.215889 2.896682 3.208245 3.162437 3.197139 3.203976 3.171287 3.159990 3.193114 3.248790 2.971769 2.928814 2.958034 2.882233 3.063932 3.137295 3.148566 2.921222 3.197923 3.574314 3.243599 2.959590 3.598269 2.707114 2.728973 2.866619 2.795545 2.840213 2.769223 2.652055 3.066343 2.870471 5.330857 16.529733 16.530735 16.518800 16.539197 16.533808 16.556105 16.545920 16.545519 16.549243 16.524949 16.552208 16.517076 34.731974 34.753188 34.787575 34.790747 57.412685 57.412606 57.393900 57.395753 57.375034 57.379169 105.845805 561.650145 561.689343 561.788380 561.801459 2.142645028657D+03 PT1367.300S 2017-06-19T11:43:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C H H H H H H H H H H 0.019576 0.013102 0.019037 0.012790 -0.207171 0.091171 0.091096 -0.667228 -0.660032 -0.667538 -0.660463 0.211175 0.210503 0.277191 0.266871 0.255595 0.297872 0.276879 0.266556 0.255403 0.297616 0.00000 -9.99389 -9.99386 -9.97193 -9.97190 -9.97112 -9.97109 -9.18359 -9.18355 -9.17443 -9.17441 -7.00913 -7.00909 -7.00034 -7.00032 -6.99594 -6.99590 -6.99555 -6.99550 -6.98664 -6.98662 -6.98613 -6.98611 -0.96460 -0.80613 -0.78649 -0.77576 -0.77366 -0.71728 -0.68388 -0.62793 -0.62669 -0.56500 -0.54517 -0.48977 -0.45327 -0.44753 -0.42680 -0.42572 -0.41830 -0.39772 -0.39506 -0.38011 -0.36320 -0.35978 -0.35826 -0.33982 -0.29398 -0.27789 -0.27617 -0.27299 -0.27092 -0.26331 -0.26073 -0.25833 -0.25622 -0.23339 -0.04687 -0.04582 -0.03883 -0.03507 0.03229 0.07834 0.08763 0.08938 0.10094 0.11134 0.11191 0.11874 0.12659 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0.03442 -0.03267 -0.09320 0.15394 0.06994 0.00855 0.06302 -0.01500 -0.05241 0.01403 -0.02094 -0.01535 -0.08460 -0.05986 -0.08565 0.12385 -0.00172 0.03195 -0.01394 -0.00922 0.00230 -0.00407 -0.00350 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97400 1.01230 1.08280 0.92844 1.80032 1.80120 1.78581 0.22786 0.22776 0.22906 0.88855 0.89959 0.70343 0.93091 0.94835 0.64223 0.74383 1.22404 0.97401 1.01212 1.08116 0.92963 1.79601 1.79517 1.79628 0.22814 0.22834 0.22828 0.83379 0.82175 0.83604 0.84420 0.84835 0.85066 0.74383 1.22404 0.97400 1.01230 1.08280 0.92845 1.80031 1.80120 1.78582 0.22786 0.22776 0.22906 0.88844 0.89961 0.70351 0.93076 0.94840 0.64236 0.74383 1.22404 0.97401 1.01212 1.08116 0.92962 1.79602 1.79516 1.79628 0.22814 0.22834 0.22828 0.83387 0.82168 0.83602 0.84438 0.84823 0.85062 1.13238 0.85939 0.94150 0.92981 0.92571 1.36112 1.12736 0.14704 0.48049 0.35354 1.17447 0.81409 0.74874 0.49592 0.76457 0.88661 0.89198 -0.01616 0.02077 0.13402 1.17447 0.81409 0.74873 0.49593 0.76463 0.88663 0.89189 -0.01615 0.02074 0.13395 1.17445 0.81405 0.73157 0.80275 0.92380 0.92280 0.74402 0.20466 0.19168 0.10202 1.17447 0.81406 0.73647 0.78347 0.86526 0.82144 0.89718 0.16797 0.10230 0.22091 1.17445 0.81405 0.73158 0.80272 0.92374 0.92277 0.74411 0.20468 0.19157 0.10210 1.17447 0.81406 0.73646 0.78354 0.86533 0.82138 0.89718 0.16787 0.10237 0.22093 0.50841 0.25625 0.50841 0.25624 0.50493 0.19648 0.50896 0.23272 0.50830 0.22527 0.50425 0.19261 0.50493 0.19650 0.50896 0.23273 0.50830 0.22531 0.50426 0.19262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C H H H H H H H H H H -0.050498 -0.071799 -0.050521 -0.071791 -0.258320 0.085003 0.085087 -0.611797 -0.583543 -0.611764 -0.583600 0.235338 0.235345 0.298585 0.258317 0.266423 0.303139 0.298564 0.258312 0.266392 0.303126 0.00000 -1.25591386e-03 8.08617642e-04 -1.18252926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0032 0.0021 -3.0057 3.0057 -88.9261 -99.1431 -100.8001 0.6985 0.0032 -0.0034 7.3637 -2.8533 -4.5103 0.6985 0.0032 -0.0034 0.0288 -0.0247 41.4064 0.0023 -0.0164 -22.4450 0.0234 0.0028 30.8879 -14.8802 -2289.1187 -1505.0922 -1012.5174 32.7241 0.3728 99.4671 -0.2058 0.3333 -0.1952 -601.9540 -561.7862 -434.0202 -0.0790 0.1116 24.2486 0 -2149.3502967 6.099E-9 1.333E-5 5.4746999,-2.1213795,-3.3533204,0.5193488,0.0023706,-0.002548 C01 [X(C6H10Cl4O1)] -0.0012559 0.0008086 -1.1825293 @ -0.000001084 0.000005102 0.000009525 -0.000008312 0.000006591 -0.000002795 0.000001906 -0.000009775 0.000008650 -0.000008079 -0.000005035 0.000000815 -0.000003223 0.000001616 0.000008288 0.000036079 0.000013496 -0.000006317 -0.000016755 -0.000033410 -0.000005782 0.000018791 -0.000011274 -0.000040959 -0.000011663 -0.000024382 0.000009917 -0.000008611 0.000018084 -0.000034892 0.000006225 0.000043607 0.000007989 -0.000013185 -0.000002628 0.000001854 0.000009216 -0.000001598 0.000004679 -0.000004414 0.000003097 0.000008133 0.000000968 0.000001318 0.000009191 0.000001450 0.000005411 0.000001994 -0.000004020 0.000010787 -0.000001675 0.000003684 -0.000006821 0.000006386 0.000000745 -0.000001842 0.000010606 -0.000002698 -0.000000411 0.000005221 0.000002981 -0.000011934 -0.000000827 229.87559999999996 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000093323 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.87559999999996 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24381.inp" -scrdir="/scratch/" chk=000093323-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 000093323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 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 (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| 0.000258 0.000095 0.026426 0.008840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.6934422385 162 352 162 61 61 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 21 21 21 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 0 229.87559999999996 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.012330 0.000000 5.876337 5.387813 0.000000 5.390591 5.425208 5.012463 0.000000 3.299061 3.272454 3.299072 3.272167 0.000000 2.854690 2.814529 4.752083 3.488760 1.471088 0.000000 4.752415 3.487208 2.854692 2.814442 1.471101 2.503641 0.000000 1.887545 4.211993 5.588601 3.774389 2.440607 1.533388 3.649818 0.000000 3.162478 1.894214 5.335806 4.937140 2.462996 1.532249 3.427687 2.545473 0.000000 5.588100 3.771288 1.887546 4.211912 2.440778 3.649172 1.533377 4.867326 4.122135 0.000000 5.337610 4.935964 3.162644 1.894172 2.462830 3.428582 1.532281 4.124287 4.683090 2.545529 0.000000 3.798539 2.899753 5.225546 2.955804 2.126738 1.111197 2.552642 2.125434 2.175102 3.885184 3.300351 0.000000 5.225488 2.954202 3.798524 2.899547 2.126802 2.552385 1.111188 3.885405 3.299285 2.125392 2.175095 2.201523 0.000000 2.431814 4.981969 5.420505 3.130167 2.585517 2.168824 3.594978 1.098479 3.484158 4.905604 3.646755 2.529341 3.980367 0.000000 2.422757 4.511970 6.637626 4.269579 3.405892 2.190559 4.492317 1.100858 2.876748 5.769809 4.954400 2.423008 4.512829 1.815757 0.000000 3.350480 2.431361 6.426415 5.499385 3.431002 2.201654 4.393090 2.761857 1.100686 5.189070 5.548689 2.591064 4.136122 3.815700 2.661917 0.000000 2.887237 2.434596 5.081184 5.582611 2.633875 2.186092 3.765345 2.939641 1.097792 4.161384 5.054609 3.090012 3.892971 3.845409 3.444983 1.815521 0.000000 5.419122 3.126693 2.431795 4.981913 2.585925 3.593843 2.168864 4.904775 3.643930 1.098479 3.484253 3.979696 2.529300 5.171205 5.760889 4.714012 3.531369 0.000000 6.637228 4.265962 2.422778 4.511791 3.406035 4.491730 2.190536 5.769989 4.952126 1.100863 2.876725 4.512688 2.422978 5.762030 6.608631 5.972212 5.099483 1.815729 0.000000 6.428097 5.497577 3.350624 2.431330 3.430897 4.393831 2.201702 5.191178 5.548295 2.761899 1.100687 4.137165 2.591115 4.716964 5.974501 6.425544 5.941275 3.815748 2.661879 0.000000 5.083440 5.581633 2.887522 2.434604 2.633611 3.766331 2.186111 4.163793 5.054821 2.939770 1.097791 3.893994 3.089992 3.534469 5.102017 5.941944 5.244530 3.845598 3.445042 1.815525 0.000000 C6H10Cl4O 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 0 229.87559999999996 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:21ClClClClOCCCCCCHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5119899 0.3783043 0.3364010 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= 5253 NPrTT= 24128 LenC2= 4660 LenP2D= 14359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.22D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2149.22957182729 -2149.24569567663 -0.016123849333 -2149.32173628073 -0.076040604104 -2149.34298653104 -0.021250250306 -2149.34952670845 -0.006540177413 -2149.34999298377 -0.000466275322 -2149.34999914712 -0.000006163350 -2149.35040473230 -0.000405585174 -2149.35040527397 -0.000000541675 -2149.35040520963 0.000000064338 -2149.35040540945 -0.000000199818 -2149.35040540982 -0.000000000373 -2149.35040540991 -0.000000000085 -2149.35040540995 -0.000000000040 -2149.35040540993 0.000000000020 -2149.35040541 15 2.142644529521e+03 -7.171919976707e+03 1.841231599538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337942. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.33D-15 1.52D-09 XBig12= 1.20D+02 3.94D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.33D-15 1.52D-09 XBig12= 1.73D+01 7.44D-01. 63 vectors produced by pass 2 Test12= 9.33D-15 1.52D-09 XBig12= 2.20D-01 5.02D-02. 63 vectors produced by pass 3 Test12= 9.33D-15 1.52D-09 XBig12= 1.21D-04 1.12D-03. 43 vectors produced by pass 4 Test12= 9.33D-15 1.52D-09 XBig12= 1.29D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 9.33D-15 1.52D-09 XBig12= 1.15D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 9.33D-15 1.52D-09 XBig12= 3.50D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.383 7.351 98.871 0.006 -0.014 102.000 149.867 16.988 151.312 0.025 -0.039 185.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT750.100S 2017-06-19T11:47:19.000+02:00 -100.70491 -100.70486 -100.69579 -100.69577 -18.78816 -9.99390 -9.99387 -9.97194 -9.97190 -9.97112 -9.97110 -9.18361 -9.18356 -9.17443 -9.17441 -7.00915 -7.00911 -7.00034 -7.00032 -6.99596 -6.99591 -6.99557 -6.99552 -6.98664 -6.98662 -6.98613 -6.98611 -0.96463 -0.80614 -0.78650 -0.77577 -0.77366 -0.71728 -0.68389 -0.62793 -0.62669 -0.56501 -0.54517 -0.48978 -0.45327 -0.44755 -0.42680 -0.42572 -0.41830 -0.39773 -0.39507 -0.38012 -0.36321 -0.35979 -0.35826 -0.33983 -0.29401 -0.27789 -0.27618 -0.27301 -0.27094 -0.26332 -0.26073 -0.25833 -0.25622 -0.23344 -0.04688 -0.04582 -0.03883 -0.03507 0.03227 0.07833 0.08765 0.08935 0.10093 0.11134 0.11191 0.11871 0.12653 0.14167 0.14853 0.16791 0.17390 0.18079 0.19550 0.22257 0.25399 0.25523 0.27026 0.27305 0.28238 0.30709 0.31212 0.31806 0.31963 0.33724 0.34503 0.35471 0.37191 0.40000 0.40539 0.43956 0.47677 0.48045 0.56573 0.59626 0.61123 0.61332 0.64362 0.68874 0.69544 0.70388 0.70881 0.72744 0.74372 0.75007 0.75923 0.79659 0.82382 0.83079 0.83966 0.86021 0.91081 0.92374 0.95284 0.98525 1.00084 1.00958 1.02244 1.04817 1.09215 1.11063 1.11685 1.14238 1.17673 1.18754 1.20081 1.26761 1.33968 1.69788 5.88867 5.89108 5.89460 5.89519 5.90579 5.90830 5.91003 5.91511 5.92717 5.92762 5.92820 5.93310 8.60107 8.63291 8.71253 8.72078 22.39105 22.43883 22.56482 22.56569 22.57247 22.60504 41.51352 217.46584 217.50394 217.59249 217.60193 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 Cl Cl Cl Cl O C C C C C C H H H H H H H H H H -0.050482 -0.071711 -0.050505 -0.071705 -0.258227 0.085409 0.085494 -0.612091 -0.583856 -0.612059 -0.583909 0.235242 0.235249 0.298646 0.258351 0.266430 0.303185 0.298625 0.258345 0.266398 0.303171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl O C C C C C C -0.050482 -0.071711 -0.050505 -0.071705 -0.258227 0.320651 0.320743 -0.055095 -0.014241 -0.055088 -0.014340 0.00000 7.14024261e-04 1.83285578e-04 -1.18282482e+00 1.04383278e+02 7.35144983e+00 9.88706938e+01 6.39480921e-03 -1.41367961e-02 1.02000433e+02 -10.0044 -6.3874 -0.0025 -0.0004 0.0013 7.6500 33.0804 43.8024 46.0671 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 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 32.9893 43.7809 46.0205 78.1150 84.3117 102.0514 105.2835 143.5609 196.2289 228.0305 261.5073 274.6762 347.6564 380.7343 431.0859 532.5837 536.8090 622.4504 626.8104 690.6164 727.0317 777.0666 856.5015 859.8557 914.9683 939.2544 980.9338 1016.7833 1044.3957 1066.6289 1067.3224 1161.0938 1174.9757 1186.1379 1189.3180 1227.3380 1244.2586 1273.4371 1276.7392 1306.1896 1316.7842 1318.1840 1365.2593 1426.2476 1427.3139 1433.8300 1435.4481 2969.7028 2971.5506 3061.6220 3061.6973 3068.0999 3068.1073 3153.3904 3153.5414 3165.2543 3165.4422 15.4407 10.5243 15.3548 4.8910 12.3257 3.6497 5.2037 12.0018 5.5059 7.7780 5.1796 2.5329 2.7099 2.9581 3.3692 5.8412 4.5284 5.5200 6.3551 4.1385 5.0789 2.6894 1.7499 1.6402 2.6053 2.0862 1.9738 2.2873 3.0411 1.6583 1.6394 1.2960 1.2967 1.3025 1.3070 1.2286 1.2277 1.2483 1.2905 1.1649 1.3613 1.3720 1.2645 1.0968 1.0933 1.0990 1.0994 1.0843 1.0826 1.0582 1.0582 1.0580 1.0580 1.1096 1.1097 1.1094 1.1092 0.0099 0.0119 0.0192 0.0176 0.0516 0.0224 0.0340 0.1457 0.1249 0.2383 0.2087 0.1126 0.1930 0.2526 0.3689 0.9762 0.7688 1.2601 1.4711 1.1630 1.5817 0.9568 0.7563 0.7145 1.2850 1.0844 1.1190 1.3933 1.9544 1.1116 1.1003 1.0294 1.0547 1.0797 1.0892 1.0904 1.1199 1.1927 1.2394 1.1710 1.3907 1.4046 1.3887 1.3145 1.3122 1.3311 1.3347 5.6340 5.6322 5.8442 5.8445 5.8676 5.8676 6.5007 6.5019 6.5490 6.5485 0.5280 2.4043 0.6458 9.1130 1.0592 6.6417 0.8956 1.8446 2.9419 3.5377 0.8691 2.6896 0.8506 1.7941 29.2588 8.2692 31.9103 9.8864 27.9009 24.3155 26.0129 6.8636 10.0442 0.8814 25.5757 23.4460 0.0132 20.6340 134.9187 3.2882 1.9918 34.7882 0.8620 24.8803 0.0072 0.9013 1.3179 0.8818 30.9473 40.7213 4.0261 3.5303 9.3722 1.0832 25.6685 21.2454 0.4443 7.1538 11.0880 11.8123 11.3281 14.3221 14.0709 2.0987 4.2925 6.4658 2.4726 17 17 17 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.09 0.18 -0.19 -0.03 -0.20 0.27 -0.09 -0.18 -0.19 0.03 0.20 0.27 0.00 0.00 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