Gaussian 09 GINC-KIMIK2023 CBGUSER 000232147 EM64L-G09RevD.01 20-Dec-2017 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 274.59470319999986 0 1 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24690.inp" -scrdir="/scratch/" chk=000232147.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232147 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 35 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 3 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 1 2 3 4 5 5 5 6 6 7 7 8 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 8 8 9 11 20 9 18 12 18 10 10 12 13 14 15 16 21 17 22 23 24 25 19 26 19 27 1.7085 1.3333 1.2176 1.2358 1.3643 1.4451 1.0494 1.3954 1.3465 1.3531 1.3783 1.4398 1.4471 1.4387 1.4101 1.4049 1.4813 1.3935 1.0913 1.3964 1.0936 1.1064 1.1045 1.1064 1.4001 1.0906 1.3975 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 9 9 11 9 12 3 3 4 5 5 6 8 8 9 5 5 13 7 7 10 11 11 16 11 11 17 12 12 12 23 23 24 13 13 19 14 14 19 1 1 6 2 2 16 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 18 18 4 10 10 6 10 10 9 12 12 13 14 14 10 15 15 16 21 21 17 22 22 23 24 25 24 25 25 19 26 26 19 27 27 6 7 7 16 17 17 126.0114 118.098 115.7744 117.7162 117.8081 122.4564 119.7403 117.8033 117.7943 122.4742 119.7314 121.8948 120.5856 117.5184 116.5293 122.2749 121.1455 121.1427 115.9356 122.9217 119.6665 120.6912 119.6417 119.487 120.7883 119.7214 111.7682 112.5872 111.7542 107.5931 105.1027 107.633 118.219 120.6108 121.1697 118.4392 120.341 121.2196 117.3168 116.6024 126.0801 118.3889 118.5688 123.0422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 20 20 9 9 20 20 18 18 9 9 18 18 12 12 3 3 4 4 5 5 6 6 8 8 9 9 5 5 14 14 5 5 13 13 7 7 7 10 10 10 11 11 21 21 11 11 22 22 13 13 26 26 14 14 27 27 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 11 11 11 11 9 9 18 18 12 12 18 18 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 6 10 6 10 13 14 13 14 5 10 1 7 10 15 1 6 9 12 9 12 8 12 8 12 7 15 7 15 16 21 16 21 17 22 17 22 23 24 25 23 24 25 19 26 19 26 19 27 19 27 2 17 2 17 2 16 2 16 2.7632 -177.36 178.6645 -1.4587 139.813 -42.7421 -36.172 141.2729 -179.6145 0.5052 179.6847 -0.6314 0.2423 -179.8231 179.9399 0.254 -179.2665 1.1461 0.8292 -178.7581 0.4637 -179.9369 -179.6619 -0.0624 179.2838 -0.6461 -0.3211 179.7489 177.3392 -2.9558 -0.1367 179.5683 -177.4222 3.2415 -0.0933 -179.4296 -121.0825 0.1573 121.4388 58.8509 -179.9094 -58.6278 0.2569 179.9902 -179.4512 0.2821 0.1909 -179.6594 179.5343 -0.316 179.9099 -0.1602 0.1782 -179.8919 179.8635 -0.0662 -0.2875 179.7827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 9045 NPrTT= 46782 LenC2= 7767 LenP2D= 25400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.01011 0.01213 0.01420 0.01458 0.01523 0.01680 0.01730 0.01878 0.01964 0.01985 0.02054 0.02065 0.02101 0.02110 0.02118 0.02126 0.02139 0.02159 0.02326 0.04618 0.07411 0.07604 0.09315 0.14792 0.15739 0.15991 0.16000 0.16004 0.16009 0.16040 0.16070 0.19429 0.22025 0.22592 0.23471 0.23902 0.24437 0.24978 0.25000 0.25000 0.25022 0.25061 0.25767 0.27262 0.31921 0.32717 0.32993 0.33225 0.33621 0.34260 0.34668 0.34718 0.34765 0.35826 0.36479 0.37744 0.39678 0.40671 0.41571 0.44476 0.44705 0.45313 0.45923 0.46601 0.47811 0.48488 0.51508 0.54459 0.55032 0.57467 0.59870 0.78586 0.89295 1.03163 RFO step: Lambda=-5.86143435D-07. 1 2 3 0.00146666 0.00000102 0.00000000 0.00000059 0.00000009 0.00000009 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 R26 R27 R28 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 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.42011 2.65811 2.43548 2.49724 2.57553 2.68896 1.97237 2.60553 2.51957 2.59265 2.55792 2.74651 2.77186 2.71582 2.69224 2.68780 2.84718 2.65750 2.07146 2.66424 2.05863 2.08591 2.07816 2.08589 2.65783 2.06579 2.65454 2.06671 2.29282 1.94129 2.04908 2.04274 2.03542 2.10737 2.10601 2.06981 2.07807 2.12719 2.07793 2.11414 2.10704 2.06200 2.01123 2.18285 2.08911 2.09575 1.99227 2.19516 2.10738 2.09224 2.08357 2.08863 2.08744 2.10711 1.94917 1.88073 1.94798 1.92356 1.83998 1.92294 2.06300 2.12083 2.09935 2.08046 2.10890 2.09383 2.01814 2.01253 2.25252 2.07031 2.07508 2.13779 -0.00655 3.13471 3.13732 -0.00461 3.14093 -0.00216 -0.00305 3.13705 -3.14011 0.00181 -3.13994 0.00171 0.00021 3.14052 3.13887 -0.00278 -3.12920 0.01168 0.01220 -3.13011 -0.00432 3.13797 3.13694 -0.00396 -3.13798 0.00505 0.00291 -3.13724 3.13980 -0.00113 -0.00039 -3.14132 -3.13959 0.00179 0.00044 -3.14136 -2.12292 -0.00796 2.10549 1.01730 3.13226 -1.03747 0.00004 -3.14099 3.14097 -0.00006 -0.00015 3.14135 -3.14153 -0.00003 -3.14101 0.00027 0.00002 3.14130 3.14106 -0.00022 -0.00043 3.14147 -0.00004 0.00007 0.00009 -0.00015 -0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00018 0.00016 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00002 -0.00014 -0.00013 0.00027 -0.00019 0.00022 -0.00003 0.00035 -0.00027 -0.00007 -0.00001 -0.00001 0.00002 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00001 -0.00008 0.00012 -0.00007 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00006 -0.00018 0.00025 0.00012 0.00003 -0.00001 -0.00010 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00005 0.00001 0.00001 0.00001 0.00006 0.00005 -0.00010 -0.00002 0.00000 -0.00011 -0.00001 0.00013 -0.00016 0.00009 0.00006 0.00026 -0.00006 -0.00020 -0.00001 -0.00001 0.00002 0.00011 -0.00004 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00007 0.00008 0.00009 0.00006 0.00009 -0.00008 -0.00009 -0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00002 0.00068 0.00047 0.00041 0.00020 -0.00068 -0.00069 -0.00039 -0.00040 -0.00028 -0.00007 -0.00007 -0.00003 -0.00007 0.00006 0.00014 0.00010 -0.00004 0.00002 -0.00011 -0.00005 0.00036 0.00031 0.00015 0.00010 -0.00007 -0.00022 -0.00002 -0.00017 -0.00006 -0.00015 -0.00005 -0.00014 0.00008 0.00023 0.00006 0.00022 0.00002 0.00002 0.00002 0.00016 0.00016 0.00015 -0.00003 -0.00009 0.00005 -0.00001 0.00001 -0.00006 -0.00015 -0.00021 0.00006 0.00011 0.00011 0.00016 -0.00004 -0.00009 0.00002 -0.00003 -0.00047 0.00010 0.00020 -0.00029 0.00007 -0.00021 -0.00014 -0.00005 0.00001 0.00001 0.00002 0.00066 -0.00026 -0.00017 0.00000 0.00002 0.00011 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00004 0.00002 -0.00008 -0.00001 0.00009 0.00011 -0.00006 -0.00007 -0.00017 0.00023 -0.00005 0.00016 -0.00011 0.00004 -0.00018 0.00014 -0.00006 0.00003 0.00003 0.00001 -0.00011 0.00010 -0.00001 0.00006 -0.00006 -0.00003 0.00005 -0.00002 -0.00009 -0.00034 -0.00011 0.00018 0.00021 0.00018 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00008 0.00001 -0.00009 0.00000 0.00001 -0.00001 -0.00102 -0.00099 -0.00008 -0.00005 0.00302 0.00300 0.00204 0.00201 -0.00007 -0.00010 -0.00037 0.00071 0.00015 0.00021 0.00034 -0.00074 0.00124 0.00119 0.00086 0.00081 -0.00046 -0.00041 -0.00043 -0.00037 0.00040 0.00033 0.00035 0.00028 0.00001 0.00022 0.00003 0.00024 -0.00005 -0.00018 -0.00008 -0.00020 -0.00044 -0.00050 -0.00057 -0.00038 -0.00044 -0.00051 0.00006 0.00014 -0.00015 -0.00007 0.00003 0.00005 0.00015 0.00017 -0.00009 -0.00012 -0.00017 -0.00020 0.00004 0.00007 0.00002 0.00005 -0.00025 0.00009 0.00012 -0.00017 0.00001 -0.00018 -0.00011 -0.00002 -0.00001 0.00000 -0.00005 0.00047 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00005 0.00003 0.00005 0.00003 -0.00002 0.00003 -0.00001 0.00009 -0.00007 -0.00018 -0.00018 0.00036 -0.00021 0.00026 -0.00005 0.00030 -0.00025 -0.00006 -0.00007 0.00002 0.00005 0.00012 -0.00015 0.00003 -0.00002 0.00005 -0.00003 -0.00005 -0.00002 0.00007 0.00000 -0.00028 -0.00002 0.00010 0.00012 0.00010 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00006 -0.00003 -0.00004 0.00002 0.00001 -0.00003 -0.00034 -0.00051 0.00032 0.00015 0.00235 0.00231 0.00165 0.00161 -0.00034 -0.00018 -0.00043 0.00068 0.00008 0.00026 0.00048 -0.00063 0.00120 0.00120 0.00076 0.00075 -0.00010 -0.00010 -0.00028 -0.00028 0.00033 0.00012 0.00033 0.00012 -0.00005 0.00007 -0.00002 0.00011 0.00003 0.00006 -0.00002 0.00001 -0.00042 -0.00048 -0.00055 -0.00022 -0.00028 -0.00035 0.00003 0.00005 -0.00009 -0.00007 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00004 0.00002 3.41986 2.65820 2.43560 2.49707 2.57554 2.68879 1.97226 2.60551 2.51956 2.59265 2.55788 2.74698 2.77185 2.71577 2.69227 2.68781 2.84719 2.65748 2.07150 2.66423 2.05866 2.08592 2.07815 2.08589 2.65789 2.06582 2.65459 2.06675 2.29280 1.94132 2.04906 2.04283 2.03535 2.10719 2.10583 2.07017 2.07786 2.12744 2.07788 2.11444 2.10680 2.06195 2.01116 2.18287 2.08916 2.09587 1.99212 2.19519 2.10736 2.09229 2.08354 2.08859 2.08742 2.10718 1.94916 1.88045 1.94796 1.92366 1.84010 1.92303 2.06301 2.12080 2.09938 2.08050 2.10885 2.09384 2.01820 2.01250 2.25248 2.07033 2.07509 2.13777 -0.00689 3.13420 3.13764 -0.00446 -3.13991 0.00015 -0.00139 3.13866 -3.14046 0.00163 -3.14038 0.00239 0.00029 3.14079 3.13935 -0.00342 -3.12800 0.01288 0.01296 -3.12935 -0.00443 3.13786 3.13666 -0.00424 -3.13766 0.00517 0.00324 -3.13712 3.13974 -0.00107 -0.00041 -3.14121 -3.13957 0.00184 0.00043 -3.14135 -2.12334 -0.00844 2.10494 1.01709 3.13198 -1.03782 0.00006 -3.14094 3.14087 -0.00013 -0.00011 3.14134 -3.14152 -0.00007 -3.14104 0.00026 -0.00003 3.14127 3.14106 -0.00024 -0.00039 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000063 0.006320 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417561e-07 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 R26 R27 R28 1 2 3 4 5 5 5 6 6 7 7 8 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 8 8 9 11 20 9 18 12 18 10 10 12 13 14 15 16 21 17 22 23 24 25 19 26 19 27 1.8098 1.4066 1.2888 1.3215 1.3629 1.4229 1.0437 1.3788 1.3333 1.372 1.3536 1.4534 1.4668 1.4371 1.4247 1.4223 1.5067 1.4063 1.0962 1.4099 1.0894 1.1038 1.0997 1.1038 1.4065 1.0932 1.4047 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 9 9 11 9 12 3 3 4 5 5 6 8 8 9 5 5 13 7 7 10 11 11 16 11 11 17 12 12 12 23 23 24 13 13 19 14 14 19 1 1 6 2 2 16 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 18 18 4 10 10 6 10 10 9 12 12 13 14 14 10 15 15 16 21 21 17 22 22 23 24 25 24 25 25 19 26 26 19 27 27 6 7 7 16 17 17 131.3687 111.2277 117.4034 117.0403 116.6208 120.7433 120.6653 118.5914 119.0646 121.8789 119.0565 121.1311 120.7248 118.1441 115.2348 125.0682 119.697 120.0779 114.1488 125.7732 120.7438 119.8765 119.3797 119.67 119.6014 120.7286 111.6789 107.7579 111.6108 110.212 105.4231 110.1761 118.2011 121.5149 120.284 119.2016 120.831 119.9674 115.6306 115.3094 129.06 118.6203 118.8931 122.4866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 11 11 20 20 9 9 20 20 18 18 9 9 18 18 12 12 3 3 4 4 5 5 6 6 8 8 9 9 5 5 14 14 5 5 13 13 7 7 7 10 10 10 11 11 21 21 11 11 22 22 13 13 26 26 14 14 27 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 11 11 11 11 9 9 18 18 12 12 18 18 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 6 10 6 10 13 14 13 14 5 10 1 7 10 15 1 6 9 12 9 12 8 12 8 12 7 15 7 15 16 21 16 21 17 22 17 22 23 24 25 23 24 25 19 26 19 26 19 27 19 27 2 17 2 17 2 16 2 -0.3752 179.6057 179.755 -0.2642 -180.0379 -0.1235 -0.1745 179.7399 -179.9151 0.1035 -179.9054 0.098 0.012 179.9386 179.8438 -0.1595 -179.2899 0.6692 0.699 -179.3419 -0.2477 179.7922 179.7332 -0.227 -179.7933 0.2893 0.167 -179.7504 179.897 -0.065 -0.0223 -179.9843 -179.8854 0.1024 0.0255 -179.9867 -121.6345 -0.4563 120.6357 58.2871 179.4654 -59.4427 0.0021 -179.9654 179.9642 -0.0032 -0.0085 179.9859 -179.9962 -0.0018 -179.9666 0.0156 0.0013 179.9834 179.9697 -0.0124 -0.0247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.59470319999986 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.769273 0.000000 6.562848 9.668973 0.000000 6.571189 7.828906 2.150580 0.000000 4.976182 5.529610 4.157130 2.581563 0.000000 2.615991 6.283122 4.759286 4.176037 2.363091 0.000000 2.632053 8.709636 4.133476 4.724046 4.173386 2.428719 0.000000 5.887962 8.451785 1.217637 1.235820 2.941227 3.786036 3.740394 0.000000 3.912351 6.471679 3.621043 2.784123 1.364335 1.395443 2.809857 2.523613 0.000000 4.448487 7.873469 2.301051 2.293463 2.464877 2.458512 2.431879 1.439751 1.447100 0.000000 5.241762 4.086777 5.598993 3.901688 1.445079 2.865992 5.130219 4.381884 2.503601 3.827999 0.000000 3.888554 8.874023 2.781828 3.603994 3.739020 2.804602 1.353055 2.500120 2.467334 1.438683 4.970281 0.000000 6.428581 3.607765 6.291310 4.375294 2.428325 4.110292 6.303795 5.099899 3.635135 4.812025 1.410056 6.043823 0.000000 4.804547 3.611808 6.515579 5.019638 2.496020 2.903837 5.290307 5.326922 3.112542 4.525932 1.404888 5.430133 2.451761 0.000000 5.026629 10.314006 2.597179 4.211137 5.024024 4.283427 2.403793 2.976378 3.855726 2.565264 6.343568 1.481306 7.344682 6.872864 0.000000 7.125949 2.347976 7.678206 5.747077 3.715090 5.076286 7.406244 6.481180 4.853803 6.123427 2.423899 7.291561 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41.58285 52.98507 217.76619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73481 -24.29377 -18.81065 -18.80973 -14.24178 -14.07065 -14.04073 -14.03096 -10.04645 -10.04094 -10.00412 -10.00378 -9.99234 -9.97342 -9.93603 -9.93132 -9.93078 -9.92900 -9.90785 -9.21574 -7.04135 -7.02830 -7.02606 -1.18973 -1.15153 -1.01621 -0.96227 -0.91369 -0.85361 -0.83248 -0.80642 -0.79002 -0.71518 -0.70868 -0.70319 -0.65566 -0.61414 -0.59894 -0.58492 -0.56933 -0.53464 -0.52332 -0.52179 -0.51534 -0.50516 -0.48292 -0.46205 -0.45289 -0.44432 -0.43629 -0.42464 -0.42056 -0.40948 -0.39579 -0.39323 -0.38027 -0.37824 -0.36015 -0.35720 -0.33995 -0.32085 -0.31125 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74384 1.22400 0.97489 1.00902 1.10331 0.89297 1.80443 1.78291 1.80097 0.22626 0.22802 0.22733 0.95541 0.68030 0.90189 0.92171 0.50315 0.92213 1.13092 0.86136 1.02414 0.90514 1.14475 1.39227 1.41145 0.32503 0.47815 0.49228 1.13258 0.85893 0.98091 0.91526 0.98380 1.31712 1.05650 0.17481 0.39127 0.35837 1.13254 0.85902 0.97141 0.92304 1.06962 1.21365 1.08471 0.24586 0.36085 0.39019 1.15913 0.83108 0.82106 0.77451 0.95535 1.02516 1.13462 0.11054 0.20187 0.45945 1.15969 0.83035 0.88161 0.73649 1.12206 0.92384 0.89951 0.18669 -0.04922 0.30810 1.15976 0.83027 0.88960 0.74077 1.04985 1.00214 0.87991 0.09114 0.04022 0.29154 1.15946 0.83056 0.89684 0.56025 0.97081 1.02374 1.00152 0.00806 0.18361 0.29378 1.17439 0.81406 0.77434 0.26462 0.89485 0.86997 0.78475 0.06244 -0.01862 0.17989 1.17417 0.81398 0.74467 0.40450 0.92168 0.79049 0.92080 -0.03316 0.01233 0.24203 1.17435 0.81412 0.76141 0.32933 0.80272 0.89876 0.88381 -0.08752 -0.03677 -0.01840 1.17450 0.81389 0.78233 0.32328 0.95153 0.87663 0.70789 -0.06430 0.02301 0.18888 1.17435 0.81407 0.75164 0.54370 0.91567 0.87339 0.84290 0.08800 0.21731 0.17657 1.17436 0.81403 0.75789 0.52070 0.93081 0.85428 0.83937 0.05254 0.12853 0.19957 1.17415 0.81426 0.72674 0.71692 0.86044 0.96028 0.93063 0.14599 0.21502 0.21375 1.17432 0.81415 0.75067 0.53030 0.92961 0.86021 0.85674 0.10190 0.15286 0.19681 1.17431 0.81412 0.75030 0.54255 0.91489 0.87831 0.85355 0.07384 0.20974 0.18319 1.17437 0.81423 0.77974 0.51018 0.89951 0.86120 0.79963 0.31744 0.00773 0.22194 1.17444 0.81399 0.78567 0.26947 0.71987 0.89942 0.90769 0.02576 0.01485 0.05428 0.45847 0.16622 0.51495 0.22910 0.50955 0.21459 0.50080 0.24530 0.50558 0.23732 0.50081 0.24522 0.51067 0.22685 0.51033 0.22679 -0.6426 0.5305 -0.0339 0.8339 -121.6767 -127.1223 -110.2630 -4.8036 -1.0859 3.9301 -1.9894 -7.4350 9.4244 -4.8036 -1.0859 3.9301 24.0147 32.0429 18.3517 -67.8875 39.2254 12.9637 -18.5660 25.7623 4.8761 -19.3305 -6186.9885 -2357.7205 -254.3882 -126.4042 65.5293 -105.9410 -121.7012 95.4487 -118.2806 -1464.1874 -963.7444 -396.8620 6.1457 32.3820 -2.2435 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 0 274.59470319999986 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.285539 0.000000 6.707601 9.775834 0.000000 6.700032 7.744624 2.269047 0.000000 5.030687 5.624500 4.227408 2.582429 0.000000 2.672238 6.626057 4.836486 4.222296 2.363125 0.000000 2.683723 9.049186 4.218326 4.820578 4.181193 2.425772 0.000000 5.962119 8.497327 1.288800 1.321483 2.939278 3.786665 3.762778 0.000000 3.962656 6.661567 3.717571 2.845766 1.362913 1.378786 2.818629 2.543258 0.000000 4.508755 8.043226 2.384118 2.386825 2.473989 2.452960 2.433944 1.453389 1.466803 0.000000 5.417097 4.205880 5.632361 3.807127 1.422938 2.976321 5.215785 4.343955 2.538842 3.850449 0.000000 3.964058 9.130590 2.847824 3.700294 3.752833 2.815016 1.371974 2.512383 2.491098 1.437149 5.028572 0.000000 6.841015 3.695280 6.208130 4.079387 2.404779 4.374320 6.516626 4.966089 3.732878 4.842393 1.424670 6.157005 0.000000 4.822139 3.707771 6.682951 5.085857 2.524561 2.918656 5.343212 5.409060 3.144066 4.603569 1.422325 5.517064 2.461797 0.000000 5.085942 10.584268 2.704147 4.381031 5.087126 4.315616 2.417369 3.060593 3.922748 2.620495 6.431729 1.506660 7.462735 7.006690 0.000000 7.624547 2.419085 7.614281 5.470740 3.713841 5.385200 7.675228 6.371034 4.974127 6.183945 2.460834 7.447500 1.406288 2.848328 8.800655 0.000000 5.875950 2.420998 8.005703 6.255743 3.786925 4.281862 6.704914 6.720742 4.544499 5.996431 2.448659 6.925876 2.826034 1.409855 8.416516 2.464485 0.000000 1.809845 7.874000 4.935064 4.924194 3.558876 1.333299 1.353595 4.152356 2.313053 2.698972 4.306564 2.319225 5.694954 4.177071 3.662674 6.717453 5.485625 0.000000 7.182251 1.406613 8.382907 6.389281 4.218320 5.315459 7.724777 7.101159 5.268434 6.639272 2.799269 7.746676 2.413538 2.427633 9.190356 1.406464 1.404723 6.598548 0.000000 5.911706 6.116730 3.679213 1.691561 1.043734 3.248866 4.677851 2.429456 1.994250 2.530218 2.116894 3.953626 2.536677 3.431093 5.088100 3.941959 4.565359 4.307182 4.739072 0.000000 7.472791 4.580884 5.737101 3.493868 2.599241 4.871635 6.766224 4.581994 3.951872 4.783588 2.187947 6.187795 1.096168 3.454862 7.355010 2.166048 3.922202 6.133864 3.409116 2.266963 0.000000 3.765174 4.595120 6.610513 5.336645 2.786487 2.219864 4.597895 5.392909 2.902132 4.342547 2.177271 5.004359 3.447022 1.089382 6.510914 3.937662 2.178077 3.330975 3.421872 3.813198 4.352450 0.000000 5.801511 10.900972 2.470803 4.322410 5.357662 4.866160 3.177352 3.056652 4.318395 2.956656 6.730940 2.171896 7.659563 7.414322 1.103816 9.020859 8.813049 4.339409 9.502926 5.225950 7.455063 7.000248 0.000000 4.858361 11.204142 3.797438 5.436041 5.869929 4.697584 2.412065 4.122635 4.602297 3.477485 7.141096 2.118985 8.272766 7.544132 1.099717 9.566155 8.942562 3.764895 9.832364 6.002563 8.260866 6.915802 1.807365 0.000000 5.791927 10.903809 2.471608 4.338909 5.366531 4.866087 3.170608 3.066579 4.323532 2.962563 6.737449 2.171041 7.669826 7.415097 1.103804 9.029169 8.813261 4.334415 9.506731 5.239335 7.469482 6.997323 1.756373 1.806960 0.000000 8.710871 2.647519 8.229545 6.003984 4.590575 6.423753 8.663030 7.036702 5.907285 7.021890 3.460116 8.343176 2.186281 3.941288 9.640656 1.093167 3.447942 7.756947 2.173439 4.632445 2.515591 5.030661 9.805458 10.459027 9.815699 0.000000 5.863398 2.645950 8.862974 7.231421 4.697583 4.746733 7.110060 7.591295 5.266755 6.733518 3.447162 7.515137 3.919452 2.182716 9.021103 3.446441 1.093658 5.810671 2.168895 5.552019 5.015607 2.527009 9.471233 9.442558 9.468324 4.336641 0.000000 0.4908013 0.1969628 0.1406794 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 46782 LenC2= 7720 LenP2D= 25170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1351.65678299164 -1351.62329131245 0.033491679198 -1351.95897512550 -0.335683813050 -1351.65243410859 0.306541016910 -1352.01852156021 -0.366087451624 -1352.05349793521 -0.034976374996 -1352.05674944238 -0.003251507171 -1352.05742521539 -0.000675773013 -1352.05746608985 -0.000040874455 -1352.05746987953 -0.000003789689 -1352.05744530435 0.000024575184 -1352.05744521513 0.000000089220 -1352.05744505588 0.000000159248 -1352.05744555349 -0.000000497609 -1352.05744579315 -0.000000239663 -1352.05744579846 -0.000000005301 -1352.05744579879 -0.000000000335 -1352.05744579880 -0.000000000012 -1352.05744579882 -0.000000000019 -1352.05744580 19 1.347789567092e+03 -6.140275835993e+03 1.959832315761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52814836e-01 2.08700014e-01 -1.33365074e-02 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 17 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004664531 -0.039650884 -0.002252515 -0.056376724 -0.016290809 0.001891167 0.091095261 0.038218000 0.000216968 -0.078403562 0.057596424 0.006398934 -0.016604889 0.004948809 0.001647977 0.002902436 0.005872501 0.001033657 -0.007384149 -0.018322509 -0.001431532 -0.014966802 -0.066970703 -0.004423468 0.000908232 -0.005354059 -0.002161246 0.001573165 -0.024199843 -0.001662683 0.017513276 0.006353027 0.001029219 -0.009340531 0.005482247 0.000614506 0.005254967 0.003977009 -0.000312248 0.006329714 -0.005059896 -0.007015770 0.025172448 0.003328630 -0.000172530 -0.004455560 0.002452024 0.002869630 0.000819192 -0.003625122 -0.002917730 0.009976642 0.057107883 0.003357483 0.035725128 0.011253549 -0.000043334 0.008719232 -0.016197123 -0.000180790 0.002235538 0.001648608 0.001128510 -0.000778331 0.002070344 0.002145095 -0.000745332 0.000276978 -0.001737597 -0.007696462 -0.003431890 -0.000085089 -0.000698998 -0.000043029 0.001863596 -0.003138346 -0.000730310 0.000335044 -0.002971013 -0.000709858 -0.000135255 0.091095261 0.021360936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1352.08666026352 -1352.08676895088 -0.000108687360 -1352.08675498342 0.000013967457 -1352.08676978310 -0.000014799681 -1352.08685079076 -0.000081007655 -1352.08684791897 0.000002871782 -1352.08685113634 -0.000003217362 -1352.08685103479 0.000000101549 -1352.08685133833 -0.000000303543 -1352.08685134283 -0.000000004501 -1352.08685134302 -0.000000000185 -1352.08685134309 -0.000000000071 -1352.08685134309 -0.000000000003 -1352.08685134 13 1.346889390222e+03 -6.095695122576e+03 1.938009735308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727668 -24.287661 -18.819970 -18.819650 -14.235234 -14.079899 -14.050387 -14.043446 -10.054438 -10.049375 -10.017231 -10.010697 -10.008212 -9.986344 -9.944238 -9.940422 -9.937205 -9.933610 -9.916867 -9.206650 -7.032621 -7.019318 -7.017480 -1.127614 -1.116508 -0.976990 -0.968955 -0.923995 -0.864252 -0.824625 -0.803869 -0.784262 -0.719341 -0.713971 -0.709833 -0.661111 -0.626806 -0.607750 -0.587574 -0.574306 -0.541168 -0.523122 -0.518588 -0.498208 -0.494057 -0.485620 -0.455701 -0.447787 -0.443829 -0.435354 -0.423672 -0.410557 -0.410414 -0.401618 -0.393154 -0.387386 -0.382230 -0.368624 -0.358684 -0.339244 -0.324417 -0.315191 -0.303354 -0.292455 -0.291598 -0.286215 -0.277761 -0.274681 -0.262981 -0.260066 -0.239875 -0.222022 -0.160544 -0.103706 -0.086909 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1.382484 1.441233 1.516999 1.589029 1.736568 1.925186 5.852856 5.878656 5.884464 8.814786 22.241741 22.318822 22.399019 22.488874 22.534045 22.539715 22.590520 22.610565 22.637966 22.657036 22.738237 31.322826 31.470994 31.482969 31.516024 41.438578 41.536334 52.977689 217.719946 137.016764 37.167842 29.116442 29.116730 22.047299 22.043269 22.043997 22.044701 15.956174 15.956123 15.956410 15.953799 15.957544 15.956979 15.954670 15.954595 15.954370 15.954269 15.954613 21.398122 20.478577 20.496852 20.498847 2.466857 3.670260 2.073185 2.519038 1.997364 2.078879 1.960162 1.858231 2.514703 1.816037 1.646966 1.888466 2.043830 1.763056 1.823710 1.718876 1.821009 1.551418 1.942496 1.768405 2.075797 1.580352 2.324768 2.172474 1.935249 1.313362 1.817732 1.395069 1.536829 1.220268 1.633408 1.661116 1.773658 1.390474 1.253768 2.046163 1.594081 2.420512 1.564654 2.164863 2.379055 2.156607 2.209354 2.378639 1.997882 2.494605 1.146196 2.135636 1.770188 2.449769 1.842806 2.054499 1.433697 1.857977 3.038082 2.783216 2.473377 2.619725 1.950416 1.874507 2.036120 1.432104 2.027821 2.280017 1.398838 1.424346 1.476632 1.468341 1.903460 2.188022 1.112090 1.775116 1.541488 2.018231 1.198439 1.707984 1.589706 1.790900 1.246973 2.095622 1.290725 1.568900 2.018515 1.473419 1.433315 2.180711 1.342916 1.888641 1.623361 1.417619 1.975776 2.188277 1.944729 2.272096 1.440119 1.686674 2.209228 2.018538 1.501963 2.145631 2.344551 1.495495 2.502995 2.400300 1.994714 1.592239 2.595036 1.679613 2.300812 3.510920 2.686500 2.763395 2.074274 2.629160 2.055447 2.442188 2.305242 2.164682 3.036199 2.904630 2.285813 2.372512 2.444927 2.744008 2.380648 2.943184 2.274321 2.743650 2.465611 2.623422 2.199805 2.623337 2.428550 2.542312 2.582475 2.471007 2.695995 2.823009 3.380829 2.760645 2.880683 2.821216 2.778108 2.548542 3.021664 2.944387 2.887224 2.909275 2.956679 3.005236 2.532312 3.001295 3.044297 2.920666 2.741413 3.180972 2.834345 2.848546 3.027326 2.899703 3.812653 3.962247 3.993757 3.202653 3.993805 4.774234 5.355484 6.402529 16.516951 16.514154 16.582304 34.873786 57.408057 57.411673 57.400487 57.407210 57.408845 57.407986 57.394230 57.392407 57.382230 57.396860 57.382826 80.066286 80.071822 80.070823 80.071028 105.850870 105.838139 135.434656 561.958709 1.346889390222D+03 PT3237.500S 2017-12-20T14:27:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F O O N N N N C C C C C C C C C C C H H H H H H H H 0.097455 -0.165492 -0.169541 -0.250889 -0.472763 0.000881 0.024802 0.071379 0.199315 0.008508 0.478179 0.222351 -0.397594 -0.272107 -0.758177 -0.367569 -0.394818 -0.385966 0.334578 0.375311 0.255959 0.275862 0.253896 0.257105 0.253968 0.262481 0.262885 0.00000 -14.07990 -14.05039 -14.04345 -10.05444 -10.04938 -10.01723 -10.01070 -10.00821 -9.98634 -9.94424 -9.94042 -9.93721 -9.93361 -9.91687 -9.20665 -7.03262 -7.01932 -7.01748 -1.12761 -1.11651 -0.97699 -0.96895 -0.92399 -0.86425 -0.82463 -0.80387 -0.78426 -0.71934 -0.71397 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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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74386 1.22397 0.97515 1.00941 1.10114 0.90478 1.80418 1.78315 1.79966 0.22675 0.22868 0.22778 0.94665 0.67475 0.88100 0.94714 0.57773 0.91521 1.13099 0.86132 1.02644 0.91661 1.10637 1.41277 1.39658 0.34878 0.49241 0.50558 1.13276 0.85882 0.99136 0.93809 0.95914 1.25462 1.07516 0.20762 0.39104 0.37742 1.13271 0.85890 0.98078 0.94760 1.00337 1.20265 1.09508 0.23555 0.40078 0.41165 1.15912 0.83105 0.82432 0.76767 0.96387 1.05732 1.10322 0.08766 0.21923 0.41479 1.15965 0.83036 0.88094 0.72591 1.11519 0.94381 0.90640 0.16659 -0.00864 0.27056 1.15978 0.83024 0.89255 0.74150 1.06386 0.97384 0.89134 0.09337 0.03836 0.27406 1.15964 0.83051 0.88839 0.65798 0.94077 0.98972 0.98308 0.01787 0.18626 0.30083 1.17436 0.81406 0.77306 0.25938 0.88901 0.86701 0.80355 0.05802 -0.00262 0.16058 1.17422 0.81401 0.74526 0.42396 0.92192 0.78689 0.90127 -0.04326 0.00356 0.21939 1.17436 0.81412 0.76233 0.33030 0.80534 0.93599 0.83705 -0.07789 -0.18076 0.16805 1.17454 0.81389 0.78150 0.35455 0.94624 0.85357 0.71347 -0.05182 0.02516 0.17596 1.17436 0.81409 0.75017 0.56593 0.91398 0.91767 0.78867 0.09047 0.15658 0.23682 1.17436 0.81405 0.75570 0.54648 0.93917 0.91223 0.76887 0.03119 0.11237 0.21763 1.17418 0.81427 0.72881 0.71565 0.84249 0.96220 0.93725 0.13844 0.20648 0.21362 1.17434 0.81415 0.75155 0.53979 0.93170 0.90702 0.79349 0.09171 0.10788 0.23242 1.17435 0.81412 0.75072 0.55923 0.91514 0.92651 0.78899 0.05546 0.14582 0.23776 1.17440 0.81422 0.77257 0.54818 0.90381 0.83189 0.79459 0.31167 0.02492 0.19864 1.17453 0.81399 0.78235 0.32269 0.68905 0.94868 0.84644 0.01323 -0.08607 0.16671 0.46227 0.17437 0.51335 0.23898 0.50484 0.17101 0.50111 0.24271 0.50654 0.23707 0.50103 0.24187 0.50865 0.22836 0.50844 0.23005 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 27 Cl F O O N N N N C C C C C C C C C C C H H H H H H H H 0.028994 -0.197847 -0.186027 -0.269075 -0.428254 0.009219 0.041106 0.044950 0.203577 0.052776 0.431091 0.212935 -0.408743 -0.272046 -0.733390 -0.344044 -0.368084 -0.374868 0.328394 0.363356 0.247671 0.324143 0.256176 0.256393 0.257106 0.262984 0.261507 0.00000 -1.94551163e-02 2.08788511e-01 7.08151343e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0494 0.5307 0.1800 0.5626 -122.3730 -125.9339 -116.4110 -4.4529 -0.9683 -2.7531 -0.8003 -4.3613 5.1616 -4.4529 -0.9683 -2.7531 50.0268 38.5578 43.9591 -82.6132 45.8712 18.9764 -11.4003 24.2213 8.4217 -24.1783 -6571.2926 -2362.3360 -339.0658 -69.4514 136.4413 -28.1401 -348.4603 162.1871 -330.3231 -1444.3049 -1083.6001 -439.1421 -114.2616 32.4488 18.5858 0 -1352.0868513 5.224E-9 4.54E-5 -0.5950214,-3.2425048,3.8375262,-3.3106072,-0.7199357,-2.0468314 C01 [X(C11H8Cl1F1N4O2)] -0.0194551 0.2087885 0.0708151 @ 0.000010314 0.000040533 0.000014994 -0.000065165 -0.000014999 0.000000013 0.000074687 0.000045148 -0.000018796 0.000216847 0.000054030 0.000009009 -0.000116006 -0.000123757 -0.000025245 -0.000007280 -0.000005935 0.000006969 0.000018853 -0.000033108 -0.000006898 -0.000197681 0.000062724 0.000069411 -0.000031768 0.000020015 0.000008192 0.000020702 -0.000073204 -0.000036307 0.000055999 -0.000020231 -0.000003178 -0.000028440 0.000023912 0.000037028 0.000003904 0.000008872 0.000002264 0.000000938 -0.000002711 -0.000018834 0.000014101 0.000007378 -0.000006159 -0.000001221 0.000012890 0.000004859 0.000005222 -0.000004599 0.000004749 -0.000013830 -0.000017412 -0.000053275 0.000051245 0.000014398 -0.000000007 0.000003058 0.000005343 -0.000006783 0.000001518 0.000009263 0.000006653 0.000014234 -0.000007874 0.000014571 -0.000005048 0.000001825 0.000008493 -0.000020275 -0.000005443 0.000001156 -0.000003408 0.000001711 -0.000011211 -0.000000430 0.000006624 0.000006402 -0.000001071 -0.000005393 -0.000008070 274.59470319999986 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232147 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H8ClFN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.59470319999986 0 1 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25439.inp" -scrdir="/scratch/" chk=000232147-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 000232147 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 35 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 3 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000164 0.000054 0.048533 0.010069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.7091752068 214 500 214 72 72 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 27 27 27 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 0 274.59470319999986 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.285539 0.000000 6.707601 9.775834 0.000000 6.700032 7.744623 2.269047 0.000000 5.030688 5.624500 4.227407 2.582428 0.000000 2.672238 6.626056 4.836485 4.222295 2.363126 0.000000 2.683723 9.049185 4.218326 4.820578 4.181193 2.425772 0.000000 5.962119 8.497326 1.288800 1.321483 2.939277 3.786664 3.762778 0.000000 3.962656 6.661567 3.717571 2.845766 1.362913 1.378785 2.818629 2.543258 0.000000 4.508755 8.043226 2.384117 2.386825 2.473989 2.452960 2.433943 1.453389 1.466803 0.000000 5.417097 4.205879 5.632360 3.807127 1.422939 2.976321 5.215785 4.343955 2.538842 3.850450 0.000000 3.964058 9.130590 2.847824 3.700294 3.752834 2.815016 1.371974 2.512383 2.491098 1.437149 5.028573 0.000000 6.841015 3.695280 6.208130 4.079386 2.404779 4.374321 6.516626 4.966088 3.732878 4.842393 1.424670 6.157005 0.000000 4.822139 3.707771 6.682951 5.085856 2.524561 2.918656 5.343212 5.409060 3.144066 4.603569 1.422325 5.517064 2.461798 0.000000 5.085942 10.584267 2.704147 4.381031 5.087125 4.315615 2.417369 3.060592 3.922748 2.620494 6.431728 1.506660 7.462734 7.006689 0.000000 7.624547 2.419085 7.614280 5.470739 3.713840 5.385200 7.675227 6.371033 4.974127 6.183945 2.460833 7.447500 1.406288 2.848329 8.800654 0.000000 5.875950 2.420997 8.005703 6.255742 3.786926 4.281863 6.704913 6.720742 4.544499 5.996431 2.448659 6.925877 2.826035 1.409855 8.416516 2.464485 0.000000 1.809846 7.874000 4.935063 4.924193 3.558876 1.333299 1.353595 4.152355 2.313053 2.698972 4.306564 2.319224 5.694954 4.177071 3.662673 6.717453 5.485625 0.000000 7.182252 1.406613 8.382907 6.389281 4.218321 5.315459 7.724777 7.101158 5.268434 6.639273 2.799269 7.746677 2.413538 2.427634 9.190356 1.406464 1.404723 6.598549 0.000000 5.911706 6.116729 3.679213 1.691561 1.043733 3.248865 4.677850 2.429456 1.994250 2.530219 2.116893 3.953627 2.536676 3.431093 5.088100 3.941958 4.565359 4.307182 4.739072 0.000000 7.472791 4.580884 5.737100 3.493868 2.599241 4.871635 6.766224 4.581993 3.951872 4.783588 2.187947 6.187795 1.096169 3.454863 7.355010 2.166048 3.922203 6.133865 3.409116 2.266962 0.000000 3.765174 4.595120 6.610514 5.336645 2.786488 2.219865 4.597894 5.392910 2.902133 4.342548 2.177272 5.004359 3.447023 1.089382 6.510914 3.937662 2.178077 3.330975 3.421872 3.813198 4.352451 0.000000 5.801511 10.900972 2.470804 4.322410 5.357662 4.866159 3.177352 3.056653 4.318395 2.956656 6.730941 2.171896 7.659564 7.414322 1.103816 9.020859 8.813050 4.339409 9.502926 5.225951 7.455063 7.000249 0.000000 4.858361 11.204142 3.797438 5.436041 5.869930 4.697584 2.412065 4.122636 4.602297 3.477485 7.141097 2.118985 8.272767 7.544132 1.099718 9.566155 8.942562 3.764895 9.832365 6.002563 8.260867 6.915803 1.807365 0.000000 5.791927 10.903809 2.471608 4.338909 5.366531 4.866087 3.170608 3.066579 4.323532 2.962563 6.737450 2.171040 7.669826 7.415097 1.103803 9.029169 8.813261 4.334414 9.506731 5.239336 7.469483 6.997324 1.756372 1.806960 0.000000 8.710871 2.647519 8.229545 6.003984 4.590575 6.423753 8.663030 7.036702 5.907285 7.021891 3.460116 8.343177 2.186281 3.941289 9.640656 1.093167 3.447942 7.756947 2.173439 4.632445 2.515591 5.030661 9.805459 10.459028 9.815699 0.000000 5.863398 2.645949 8.862973 7.231420 4.697583 4.746733 7.110060 7.591294 5.266755 6.733518 3.447161 7.515137 3.919452 2.182716 9.021102 3.446440 1.093658 5.810671 2.168895 5.552018 5.015607 2.527009 9.471233 9.442558 9.468324 4.336640 0.000000 C11H8ClFN4O2 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 0 274.59470319999986 AuxInfo=1/0/N:15,16,17,13,14,12,19,11,10,9,18,1,2,7,5,6,8,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2,18.1,19.1/rA:27ClFO1O1NN2N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5s6;s8s9;s5;s7s10;s11;s11;s12;s13;s14;s1s6s7;s2s16s17;s5;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4908013 0.1969628 0.1406794 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= 9045 NPrTT= 46782 LenC2= 7720 LenP2D= 25170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1351.66870482490 -1351.73352793971 -0.064823114807 -1349.36660189883 2.366926040874 -1351.75322167788 -2.386619779047 -1351.95642248424 -0.203200806358 -1351.73644281795 0.219979666287 -1352.01336153503 -0.276918717081 -1352.04969236199 -0.036330826960 -1352.08074889483 -0.031056532836 -1352.08621921149 -0.005470316657 -1352.08668805512 -0.000468843633 -1352.08673493538 -0.000046880259 -1352.08673885586 -0.000003920480 -1352.08686477073 -0.000125914868 -1352.08686323289 0.000001537834 -1352.08686499463 -0.000001761736 -1352.08686501753 -0.000000022903 -1352.08686539320 -0.000000375664 -1352.08686541176 -0.000000018566 -1352.08686541212 -0.000000000360 -1352.08686541227 -0.000000000144 -1352.08686541226 0.000000000005 -1352.08686541 22 1.346889252505e+03 -6.095694783877e+03 1.938009490753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603910. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.22D-14 1.19D-09 XBig12= 1.44D+03 2.71D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.22D-14 1.19D-09 XBig12= 1.05D+03 1.09D+01. 81 vectors produced by pass 2 Test12= 1.22D-14 1.19D-09 XBig12= 2.13D+00 1.88D-01. 81 vectors produced by pass 3 Test12= 1.22D-14 1.19D-09 XBig12= 3.47D-03 7.00D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.19D-09 XBig12= 1.32D-06 1.27D-04. 24 vectors produced by pass 5 Test12= 1.22D-14 1.19D-09 XBig12= 1.79D-10 2.09D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.19D-09 XBig12= 3.56D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.498 -11.298 217.309 0.207 0.180 65.528 695.951 -54.769 517.835 1.476 0.434 99.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.200S 2017-12-20T14:35:00.000+01:00 -100.72766 -24.28766 -18.81998 -18.81965 -14.23524 -14.07989 -14.05040 -14.04344 -10.05443 -10.04938 -10.01723 -10.01070 -10.00822 -9.98635 -9.94425 -9.94044 -9.93722 -9.93363 -9.91687 -9.20664 -7.03261 -7.01931 -7.01747 -1.12762 -1.11651 -0.97699 -0.96896 -0.92399 -0.86425 -0.82463 -0.80387 -0.78426 -0.71934 -0.71398 -0.70983 -0.66111 -0.62681 -0.60775 -0.58758 -0.57431 -0.54117 -0.52312 -0.51859 -0.49821 -0.49406 -0.48562 -0.45570 -0.44779 -0.44383 -0.43536 -0.42368 -0.41056 -0.41042 -0.40162 -0.39315 -0.38739 -0.38223 -0.36863 -0.35869 -0.33925 -0.32442 -0.31519 -0.30335 -0.29244 -0.29160 -0.28622 -0.27776 -0.27468 -0.26298 -0.26007 -0.23988 -0.22202 -0.16055 -0.10371 -0.08691 -0.06904 -0.04211 -0.03461 0.02645 0.03749 0.03784 0.06603 0.07841 0.08357 0.09270 0.10428 0.10836 0.12548 0.12853 0.13270 0.15013 0.15826 0.16348 0.16657 0.17769 0.18102 0.19495 0.20749 0.21925 0.22273 0.23265 0.23868 0.24807 0.25307 0.25391 0.27094 0.28215 0.29227 0.29269 0.30384 0.30437 0.30585 0.31386 0.32100 0.32369 0.33448 0.34285 0.34941 0.35376 0.36333 0.37066 0.37092 0.37426 0.38676 0.38878 0.40028 0.40944 0.41707 0.42132 0.46656 0.46727 0.47406 0.48247 0.50745 0.51546 0.52906 0.53473 0.54296 0.54655 0.55424 0.58226 0.58333 0.59489 0.60829 0.62493 0.63378 0.66148 0.66565 0.68382 0.68869 0.68948 0.70262 0.72045 0.72945 0.74637 0.76079 0.78416 0.81105 0.84851 0.86239 0.87691 0.87964 0.88812 0.90277 0.90736 0.93282 0.94428 0.96089 0.97845 0.99068 1.01827 1.03472 1.06434 1.07084 1.09287 1.09882 1.14193 1.15398 1.17119 1.24318 1.26458 1.28867 1.32543 1.34874 1.36749 1.38250 1.44123 1.51697 1.58903 1.73657 1.92519 5.85283 5.87865 5.88446 8.81478 22.24173 22.31882 22.39902 22.48886 22.53404 22.53970 22.59051 22.61056 22.63796 22.65702 22.73822 31.32282 31.47099 31.48297 31.51602 41.43857 41.53633 52.97769 217.71995 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 27 Cl F O O N N N N C C C C C C C C C C C H H H H H H H H 0.028922 -0.197826 -0.186045 -0.269057 -0.428106 0.009038 0.040963 0.045001 0.203544 0.052561 0.430874 0.213134 -0.408723 -0.271944 -0.733414 -0.344040 -0.368092 -0.374508 0.328350 0.363330 0.247665 0.324155 0.256178 0.256392 0.257102 0.263004 0.261541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F O O N N N N C C C C C C C C C C C 0.028922 -0.197826 -0.186045 -0.269057 -0.064775 0.009038 0.040963 0.045001 0.203544 0.052561 0.430874 0.213134 -0.161058 0.052212 0.036258 -0.081037 -0.106551 -0.374508 0.328350 0.00000 -2.30190950e-02 -2.20051334e-01 -7.18291841e-03 3.15497704e+02 -1.12979848e+01 2.17308970e+02 2.07234595e-01 1.80043546e-01 6.55275630e+01 -1.8122 -0.0017 -0.0010 0.0012 3.8982 4.6399 17.3647 38.1598 44.4900 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 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|A|A|A 17.0840 38.0768 44.4742 72.6383 77.4932 138.6732 180.9229 186.9562 210.4682 218.3865 244.4378 285.1549 289.6809 318.1564 321.4473 384.6823 388.3734 399.1526 415.6502 488.4716 495.6097 520.2548 526.4514 568.2721 573.3908 626.1890 635.7906 684.1622 703.1521 717.7489 744.3330 770.6133 783.7657 811.8619 834.1137 845.8254 901.2446 921.2331 951.6193 964.5924 985.1977 1002.0023 1017.5603 1036.9595 1060.8642 1113.9331 1140.6524 1160.3905 1201.8998 1210.0584 1244.0557 1252.1749 1297.8537 1313.2314 1335.2999 1386.0412 1397.4508 1416.8977 1425.8601 1449.7416 1450.4394 1465.0914 1498.6412 1527.5602 1578.5577 1607.8574 1617.5094 3005.0229 3083.0772 3135.5147 3138.1619 3160.6399 3174.1310 3182.0960 3207.8510 6.5209 5.5153 4.8100 12.0391 12.3006 8.1584 5.7858 11.3612 8.9305 8.4198 1.0622 8.5958 9.7359 9.3112 5.6085 6.3723 5.9405 7.0531 3.1041 9.8843 8.2889 2.6261 8.9426 4.1313 5.5180 7.3344 10.2498 12.6419 8.4612 3.8342 6.8657 6.5165 9.3209 1.3189 6.1371 1.4912 9.2831 1.1977 1.3075 2.5894 1.3107 2.9012 7.6604 1.6229 2.6591 1.3190 9.2634 1.4570 1.9189 4.4329 7.0355 5.5764 1.3961 6.3515 4.7053 6.9526 1.2789 3.9464 2.1989 1.0587 2.5360 2.7710 2.8679 5.1941 3.4434 3.7760 4.1194 1.0373 1.0948 1.1016 1.0907 1.0797 1.0918 1.0957 1.0953 0.0011 0.0047 0.0056 0.0374 0.0435 0.0924 0.1116 0.2340 0.2331 0.2366 0.0374 0.4118 0.4814 0.5553 0.3414 0.5556 0.5279 0.6621 0.3160 1.3896 1.1996 0.4188 1.4603 0.7860 1.0689 1.6944 2.4411 3.4864 2.4648 1.1638 2.2412 2.2800 3.3735 0.5122 2.5157 0.6286 4.4425 0.5989 0.6976 1.4195 0.7495 1.7162 4.6733 1.0281 1.7632 0.9643 7.1012 1.1559 1.6332 3.8243 6.4154 5.1515 1.3855 6.4537 4.9431 7.8695 1.4715 4.6679 2.6340 1.3110 3.1434 3.5044 3.7950 7.1410 5.0555 5.7515 6.3500 5.5191 6.1314 6.3812 6.3288 6.3548 6.4808 6.5368 6.6410 1.4561 0.1616 0.0339 0.0623 1.4373 0.9298 0.7660 1.4301 1.4514 0.5190 0.9983 3.4444 5.8322 0.2752 8.7774 0.0272 1.2187 5.1882 0.0031 15.5288 37.4693 24.4646 7.0593 1.2331 2.0923 1.9961 2.4010 0.1316 3.7022 0.7532 9.3232 2.4150 7.1748 5.7663 12.7084 67.3668 74.4089 78.3133 32.1313 6.8874 1.7856 9.6597 8.6008 6.2597 16.7580 32.0975 523.3432 75.4595 29.0303 68.4563 62.0968 6.2872 19.7735 121.0776 164.3666 0.8167 52.1381 9.9800 192.8278 19.7067 87.3890 306.9442 85.6643 584.7100 209.8976 25.9961 198.6519 0.1656 2.8967 17.5450 2.7341 96.2935 1.4794 2.5455 11.5001 17 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.46 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 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0.11 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 0.20 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.21 0.19 -0.03 0.28 0.00 0.00 0.32 -0.19 0.03 0.28 0.00 0.00 0.11 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 0.43 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 -0.23 0.17 -0.44 0.00 0.00 -0.25 0.23 -0.18 -0.43 0.00 0.00 0.06 0.00 0.00 0.09 0.29 -0.02 0.00 -0.19 0.14 0.00 0.26 0.21 0.00 0.26 -0.10 0.00 -0.09 -0.09 0.00 -0.05 -0.02 -0.01 -0.04 -0.01 0.01 0.17 0.03 0.00 -0.07 -0.05 0.00 -0.01 0.01 0.00 -0.15 -0.12 0.00 -0.02 0.01 0.01 -0.23 -0.07 0.00 -0.13 -0.12 0.00 0.03 0.13 -0.01 -0.24 0.01 0.00 -0.12 -0.04 0.00 -0.03 -0.03 0.00 -0.20 0.03 0.00 -0.07 -0.08 0.00 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