Gaussian 09 GINC-KIMIK2028 CBGUSER 000146632 EM64L-G09RevD.01 20-Jul-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 367.39889999999986 0 1 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28623.inp" -scrdir="/scratch/" chk=000146632.chk nprocshared=4 mem=7GB #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 000146632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 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 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 12 16 17 19 20 8 8 11 10 11 14 12 13 15 16 17 21 18 22 20 23 19 19 20 24 1.7417 1.7422 1.7311 1.7408 1.721 1.2527 1.2527 1.4242 1.4509 1.395 1.395 1.3955 1.3954 1.3949 1.3948 1.3948 1.0889 1.3949 1.0876 1.3948 1.0879 1.3949 1.3949 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 10 10 11 9 9 12 8 8 9 1 1 10 10 10 17 9 9 18 11 11 20 2 2 12 3 3 13 14 14 20 4 4 16 5 5 15 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 11 11 11 14 14 12 13 13 9 15 15 10 16 16 17 21 21 18 22 22 20 23 23 12 19 19 13 19 19 20 24 24 16 17 17 15 18 18 122.3702 118.8097 118.8201 121.4936 118.5151 119.9914 122.3069 117.7523 119.9408 121.476 118.5263 119.9977 119.2037 120.7698 120.0264 120.0291 120.0798 119.8911 120.0057 121.0546 118.9397 120.0057 121.5388 118.4554 119.9458 120.0547 119.9995 117.2757 122.7246 119.9997 119.9962 119.2017 120.802 120.5314 119.4641 120.0045 120.034 119.9628 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 11 11 14 14 10 10 14 14 10 10 11 11 9 9 13 13 9 9 12 12 8 8 9 9 1 1 10 10 10 10 21 21 9 9 22 22 11 11 23 23 2 2 12 12 3 3 13 13 14 14 24 24 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 9 15 9 15 12 13 12 13 8 15 8 15 18 22 18 22 1 16 1 16 17 21 17 21 20 23 20 23 2 19 2 19 3 19 3 19 20 24 20 24 5 18 5 18 4 17 4 17 4 16 4 16 5 15 5 15 -179.9947 0.0042 -0.0253 179.9735 89.9852 -90.0044 -90.0093 90.0012 0.0024 -179.9965 179.9968 -0.0021 -179.9905 0.0162 0.015 -179.9783 0.045 179.9925 -179.9657 -0.0182 -179.99 0.007 0.0202 -179.9828 179.9903 -0.0034 -0.0109 179.9955 0.0081 179.9463 -179.9385 -0.0003 -179.9649 -0.0037 0.0381 179.9993 -0.0149 -179.9976 179.9785 -0.0042 -179.9996 0.0109 -0.0058 -179.9953 -0.044 179.955 -179.9821 0.0169 -0.0569 179.9441 179.9842 -0.0149 -179.9875 0.002 -0.0051 179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 11026 NPrTT= 53728 LenC2= 8931 LenP2D= 27596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.98D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00563 0.01868 0.01948 0.02062 0.02123 0.02142 0.02151 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02191 0.02201 0.02287 0.03183 0.09033 0.14635 0.15904 0.15948 0.15985 0.17630 0.21902 0.22842 0.23542 0.24517 0.24797 0.24899 0.24938 0.24983 0.24990 0.25020 0.25054 0.25286 0.26997 0.27233 0.29175 0.30354 0.31326 0.31463 0.32681 0.34913 0.35043 0.35080 0.35169 0.37034 0.39380 0.41401 0.42410 0.42653 0.43181 0.45007 0.45610 0.46235 0.46410 0.46508 0.46546 0.47998 0.50455 0.58133 0.78208 0.82259 RFO step: Lambda=-4.07373677D-07. 1 2 3 0.00178418 0.00000216 0.00000000 0.00000185 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.41706 3.39703 3.41233 3.39385 3.42432 2.43606 2.43476 2.81850 2.82939 2.68686 2.68123 2.67899 2.67137 2.66580 2.67054 2.65592 2.06590 2.66659 2.06846 2.65227 2.06464 2.68010 2.66840 2.66224 2.06640 2.17052 2.05132 2.06097 2.18854 2.05918 2.03522 2.14407 2.07260 2.06443 2.11975 2.02237 2.14046 2.08021 2.08890 2.11402 2.10908 2.08815 2.08552 2.13204 2.07061 2.08033 2.06662 2.08445 2.13209 2.09920 2.08975 2.09423 2.06393 2.10948 2.10978 2.07382 2.10501 2.10429 2.10323 2.10538 2.07458 2.07939 2.08590 2.11789 -2.77898 0.39905 0.39050 -2.71466 1.17881 -2.03329 -1.93856 1.13253 0.08616 -3.09437 -3.07936 0.02330 3.11483 -0.00504 -0.00468 -3.12454 -0.03657 3.09375 -3.10797 0.02235 -3.09758 0.07567 -0.02324 -3.13318 3.08188 -0.05193 -0.02279 3.12658 -0.01318 3.12341 3.13974 -0.00686 -3.13114 0.00872 -0.02116 3.11871 -0.01360 3.14077 3.10615 -0.02267 -3.13390 0.00317 -0.00031 3.13675 -0.00952 3.12850 3.13705 -0.00811 0.00189 -3.13613 -3.13793 0.00724 -3.13170 0.01443 -0.00288 -3.13993 0.00002 -0.00004 0.00003 -0.00004 0.00007 -0.00006 0.00005 0.00002 0.00001 -0.00015 -0.00005 -0.00001 -0.00006 -0.00007 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00006 -0.00004 0.00001 0.00000 0.00003 0.00008 -0.00011 -0.00023 0.00016 0.00007 -0.00005 0.00002 0.00003 -0.00021 0.00017 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00005 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00013 0.00000 0.00015 -0.00013 -0.00009 -0.00018 -0.00013 0.00018 0.00002 0.00022 0.00006 -0.00002 0.00001 -0.00006 -0.00002 0.00013 0.00005 0.00008 0.00001 -0.00008 -0.00004 -0.00003 0.00001 -0.00017 -0.00013 -0.00001 0.00002 -0.00006 -0.00005 0.00002 0.00003 0.00007 0.00002 0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00007 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00012 -0.00023 0.00019 -0.00025 0.00047 -0.00020 0.00000 0.00007 0.00001 -0.00028 -0.00010 0.00004 -0.00010 -0.00017 -0.00014 0.00002 -0.00002 0.00005 0.00000 0.00005 -0.00002 0.00019 -0.00010 -0.00001 -0.00002 0.00018 0.00009 -0.00028 -0.00083 0.00062 0.00021 0.00004 -0.00004 0.00004 -0.00049 0.00030 0.00020 0.00002 -0.00007 0.00005 -0.00011 0.00012 0.00000 -0.00026 0.00010 0.00016 -0.00038 0.00038 0.00000 -0.00001 0.00005 -0.00004 -0.00007 -0.00009 0.00016 -0.00004 0.00010 -0.00006 -0.00004 0.00014 -0.00010 -0.00012 -0.00014 0.00026 0.00308 0.00288 0.00354 0.00334 -0.00148 -0.00076 -0.00129 -0.00057 -0.00005 0.00016 -0.00024 -0.00003 0.00002 -0.00004 0.00021 0.00015 0.00002 0.00035 -0.00069 -0.00036 -0.00030 -0.00053 0.00038 0.00016 0.00004 -0.00014 -0.00014 -0.00033 0.00053 0.00042 0.00020 0.00010 -0.00011 -0.00013 0.00012 0.00010 -0.00021 -0.00003 -0.00015 0.00003 0.00003 0.00014 0.00022 0.00034 0.00011 0.00006 0.00021 0.00016 -0.00022 -0.00017 -0.00019 -0.00015 0.00014 0.00003 -0.00004 -0.00015 0.00011 -0.00024 0.00018 -0.00026 0.00046 -0.00020 0.00000 0.00007 0.00002 -0.00028 -0.00010 0.00005 -0.00010 -0.00017 -0.00014 0.00003 -0.00002 0.00006 0.00000 0.00006 -0.00002 0.00020 -0.00010 -0.00001 -0.00002 0.00020 0.00009 -0.00030 -0.00084 0.00063 0.00021 0.00006 -0.00006 0.00004 -0.00050 0.00030 0.00020 0.00003 -0.00008 0.00005 -0.00010 0.00012 -0.00001 -0.00027 0.00010 0.00016 -0.00037 0.00039 -0.00002 -0.00001 0.00004 -0.00003 -0.00007 -0.00009 0.00015 -0.00004 0.00010 -0.00007 -0.00004 0.00015 -0.00010 -0.00012 -0.00014 0.00025 0.00306 0.00301 0.00354 0.00349 -0.00162 -0.00085 -0.00147 -0.00070 0.00013 0.00018 -0.00002 0.00003 0.00000 -0.00003 0.00015 0.00012 0.00015 0.00040 -0.00061 -0.00036 -0.00038 -0.00057 0.00035 0.00017 -0.00013 -0.00027 -0.00016 -0.00030 0.00047 0.00038 0.00021 0.00012 -0.00003 -0.00011 0.00015 0.00008 -0.00019 0.00000 -0.00016 0.00003 0.00003 0.00011 0.00018 0.00027 0.00009 0.00004 0.00018 0.00013 -0.00027 -0.00021 -0.00019 -0.00014 0.00014 0.00005 -0.00005 -0.00014 3.41718 3.39678 3.41251 3.39358 3.42478 2.43586 2.43476 2.81856 2.82940 2.68657 2.68113 2.67904 2.67127 2.66563 2.67041 2.65594 2.06589 2.66665 2.06846 2.65233 2.06462 2.68030 2.66829 2.66224 2.06638 2.17072 2.05141 2.06067 2.18770 2.05981 2.03544 2.14414 2.07255 2.06447 2.11925 2.02267 2.14066 2.08024 2.08882 2.11407 2.10898 2.08827 2.08551 2.13177 2.07072 2.08050 2.06625 2.08484 2.13207 2.09919 2.08978 2.09420 2.06386 2.10939 2.10993 2.07379 2.10511 2.10422 2.10318 2.10552 2.07448 2.07927 2.08576 2.11815 -2.77592 0.40206 0.39404 -2.71116 1.17719 -2.03413 -1.94003 1.13183 0.08628 -3.09420 -3.07938 0.02333 3.11482 -0.00507 -0.00453 -3.12442 -0.03642 3.09416 -3.10858 0.02199 -3.09796 0.07510 -0.02289 -3.13301 3.08175 -0.05220 -0.02295 3.12628 -0.01271 3.12379 3.13996 -0.00673 -3.13118 0.00861 -0.02100 3.11879 -0.01379 3.14077 3.10598 -0.02265 -3.13387 0.00328 -0.00013 3.13702 -0.00943 3.12854 3.13723 -0.00798 0.00162 -3.13634 -3.13812 0.00710 -3.13156 0.01449 -0.00293 -3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000046 0.009043 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.109317e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 12 16 17 19 20 8 8 11 10 11 14 12 13 15 16 17 21 18 22 20 23 19 19 20 24 1.8082 1.7976 1.8057 1.7959 1.8121 1.2891 1.2884 1.4915 1.4972 1.4218 1.4188 1.4177 1.4136 1.4107 1.4132 1.4054 1.0932 1.4111 1.0946 1.4035 1.0926 1.4182 1.4121 1.4088 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 10 10 11 9 9 12 8 8 9 1 1 10 10 10 17 9 9 18 11 11 20 2 2 12 3 3 13 14 14 20 4 4 16 5 5 15 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 11 11 11 14 14 12 13 13 9 15 15 10 16 16 17 21 21 18 22 22 20 23 23 12 19 19 13 19 19 20 24 24 16 17 17 15 18 18 124.3617 117.5321 118.0851 125.3942 117.9826 116.6097 122.8464 118.7513 118.2832 121.4527 115.8732 122.6394 119.1873 119.6852 121.1244 120.8415 119.6421 119.4917 122.1568 118.6374 119.1943 118.4087 119.4301 122.1596 120.2753 119.7337 119.9904 118.2543 120.8643 120.8813 118.8213 120.6079 120.5667 120.5059 120.6291 118.8646 119.1401 119.5131 121.3462 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 11 11 14 14 10 10 14 14 10 10 11 11 9 9 13 13 9 9 12 12 8 8 9 9 1 1 10 10 10 10 21 21 9 9 22 22 11 11 23 23 2 2 12 12 3 3 13 13 14 14 24 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 9 15 9 15 12 13 12 13 8 15 8 15 18 22 18 22 1 16 1 16 17 21 17 21 20 23 20 23 2 19 2 19 3 19 3 19 20 24 20 24 5 18 5 18 4 17 4 17 4 16 4 16 5 15 5 -159.2241 22.8639 22.3738 -155.5383 67.5407 -116.4987 -111.0715 64.8892 4.9366 -177.2945 -176.4342 1.3347 178.4665 -0.2886 -0.2681 -179.0232 -2.0951 177.259 -178.0737 1.2804 -177.478 4.3356 -1.3314 -179.5177 176.5787 -2.9753 -1.306 179.1399 -0.7551 178.9581 179.8939 -0.3928 -179.4013 0.4997 -1.2122 178.6888 -0.7794 179.9526 177.969 -1.299 -179.559 0.1816 -0.0178 179.7228 -0.5456 179.25 179.7396 -0.4648 0.1083 -179.687 -179.7901 0.4145 -179.4333 0.8271 -0.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.39889999999986 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155552 0.000000 6.260828 5.464811 0.000000 5.451476 3.151783 3.187567 0.000000 6.471263 9.395762 9.192008 10.489722 0.000000 4.918055 6.863267 6.744806 7.615391 5.189009 0.000000 3.690548 4.919627 4.872951 5.421293 6.253250 2.195181 0.000000 3.935149 5.827945 5.724343 6.542361 5.122899 1.252685 1.252711 0.000000 3.034969 5.212846 5.102289 5.981161 4.510844 3.581757 2.758030 2.459494 0.000000 2.711555 4.020508 3.984451 4.531322 5.961336 4.148669 2.512942 2.896640 1.450870 0.000000 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97488 1.00909 1.09320 0.92301 1.79869 1.78951 1.80001 0.22712 0.22795 0.22736 0.87801 0.75982 0.89042 0.82034 0.66617 0.89128 0.74384 1.22401 0.97490 1.00925 1.09626 0.91516 1.79808 1.79079 1.79914 0.22715 0.22791 0.22757 0.87056 0.77574 0.87809 0.80425 0.68789 0.87904 0.74383 1.22402 0.97468 1.00947 1.09370 0.91808 1.80063 1.78808 1.79969 0.22688 0.22812 0.22754 0.90344 0.74152 0.88501 0.86306 0.63339 0.89242 0.74384 1.22401 0.97483 1.00937 1.09562 0.91318 1.78151 1.80391 1.80265 0.22866 0.22673 0.22727 0.65779 0.94420 0.92299 0.50235 0.92036 0.94301 0.74382 1.22403 0.97457 1.00963 1.09154 0.92390 1.78265 1.80257 1.80345 0.22826 0.22728 0.22678 0.67559 0.92178 0.93776 0.50474 0.94939 0.93889 1.13268 0.85887 0.98668 0.92041 1.20256 1.04559 1.07133 0.33644 0.34193 0.28897 1.13268 0.85884 0.98599 0.93228 0.90416 1.09945 1.31737 0.15651 0.37098 0.41841 1.15951 0.83049 0.89656 0.58712 0.97297 0.99179 1.01134 0.06270 0.27710 0.18192 1.17425 0.81371 0.75537 0.40236 0.93134 0.80852 0.90477 -0.16039 0.17703 -0.01403 1.17425 0.81370 0.75560 0.36390 0.91668 0.90143 0.82593 -0.16055 -0.23135 0.11158 1.17425 0.81375 0.76329 0.34470 0.93827 0.85708 0.83367 -0.17796 0.17063 0.01918 1.17429 0.81378 0.73318 0.71744 0.90495 0.84157 0.86380 0.04126 0.07799 0.20933 1.17431 0.81393 0.75049 0.51689 0.90700 0.91096 0.82408 0.08554 0.18030 0.21229 1.17436 0.81395 0.75617 0.53410 0.93048 0.79208 0.90958 0.07149 0.19962 0.13357 1.17432 0.81392 0.75134 0.56571 0.92858 0.79262 0.91799 0.11266 0.17279 0.10876 1.17430 0.81386 0.73542 0.65614 0.90332 0.84827 0.85897 -0.08275 -0.04652 0.17480 1.17432 0.81388 0.74224 0.64593 0.93089 0.82729 0.85111 0.02714 -0.05150 0.17584 1.17438 0.81399 0.75731 0.52718 0.92979 0.78279 0.91081 -0.00234 0.18979 0.12647 1.17429 0.81387 0.73267 0.69904 0.80373 0.92469 0.88506 -0.05066 -0.03268 0.17887 1.17434 0.81396 0.75061 0.62781 0.81208 0.85456 0.94070 -0.07837 0.20694 0.05975 0.51239 0.20895 0.51435 0.21320 0.50488 0.18328 0.51386 0.21589 2.6738 0.9800 -4.2270 5.0968 -150.7276 -148.8587 -149.9888 1.1958 -4.7437 1.9998 -0.8693 0.9997 -0.1304 1.1958 -4.7437 1.9998 145.4789 -51.5890 -14.1481 45.9790 -9.3383 6.2206 48.0813 7.0350 -0.2409 -0.3715 -8416.8044 -1851.7717 -1270.7395 -44.5148 40.9293 -32.7510 -125.0094 -20.0472 -130.8009 -1718.3739 -1594.4376 -523.8527 -61.3575 4.0528 26.0174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.39889999999986 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215092 0.000000 6.419449 5.584331 0.000000 5.576375 3.221549 3.253404 0.000000 6.675049 9.650849 9.488226 10.790424 0.000000 4.061987 6.522303 7.766459 8.044010 5.295030 0.000000 3.568236 5.124098 5.615426 5.984018 6.348156 2.279626 0.000000 3.440421 5.737050 6.508308 6.957248 5.231862 1.289105 1.288419 0.000000 3.128476 5.347026 5.257477 6.146387 4.657722 3.657229 2.877271 2.541488 0.000000 2.789207 4.119132 4.095608 4.650854 6.152331 4.300466 2.781037 3.069588 1.497246 0.000000 3.399121 5.998806 6.320780 7.104636 4.088555 2.379878 2.386191 1.491484 1.421823 2.594098 0.000000 1.808231 2.791072 4.611556 4.110882 7.017501 4.519567 3.097992 3.470737 2.560085 1.417659 3.354600 0.000000 4.097153 4.615894 2.763820 4.106582 6.943825 5.327885 3.468353 4.041919 2.505246 1.413630 3.628447 2.430485 0.000000 4.041824 6.249168 5.684368 6.882277 4.099371 4.785365 4.266548 3.806637 1.418847 2.499678 2.417000 3.557742 3.141698 0.000000 4.423481 7.282076 7.519675 8.479331 2.780352 2.747711 3.590766 2.459846 2.484994 3.885758 1.410681 4.661107 4.847722 2.819489 0.000000 2.792459 1.797629 4.115134 2.796925 8.403733 5.650749 3.951261 4.622552 3.853398 2.465359 4.693982 1.413191 2.818306 4.760095 6.039286 0.000000 4.614363 4.095731 1.805725 2.793451 8.333206 6.309407 4.240080 5.057735 3.806757 2.451683 4.884273 2.806339 1.405450 4.447302 6.175445 2.436972 0.000000 4.950190 7.498704 6.975685 8.290055 2.789890 5.001612 5.052576 4.296358 2.477005 3.818901 2.807788 4.813931 4.481381 1.411099 2.451893 6.093723 5.824732 0.000000 4.115973 2.787798 2.805467 1.795946 8.997497 6.462612 4.458272 5.315130 4.350648 2.854943 5.335467 2.451978 2.450795 5.132956 6.696862 1.418245 1.412054 6.532648 0.000000 5.088273 7.930167 7.783452 8.982005 1.812070 4.145078 4.762747 3.752506 2.845657 4.340644 2.417400 5.242869 5.170706 2.427470 1.403522 6.616292 6.549820 1.408798 7.188003 0.000000 4.961788 5.708993 2.870596 4.957387 6.632015 5.593459 3.856222 4.319769 2.700286 2.173056 3.748839 3.424875 1.093228 3.049610 4.778266 3.911372 2.164081 4.230255 3.435147 4.953694 0.000000 4.389688 6.152400 5.233337 6.497382 4.956593 5.758450 4.963023 4.700115 2.167918 2.670543 3.411586 3.661742 2.993727 1.094580 3.913809 4.645765 4.129394 2.167047 4.849510 3.417608 2.910093 0.000000 4.990070 7.897395 8.364377 9.235838 2.941934 2.394094 3.860222 2.628200 3.461972 4.759238 2.167567 5.413373 5.735027 3.911752 1.092563 6.769176 7.020654 3.451951 7.483290 2.189977 5.676846 5.006057 0.000000 5.816449 8.270415 7.503673 8.949983 2.927344 6.067969 6.125035 5.389484 3.464741 4.680879 3.901276 5.664913 5.199803 2.181334 3.441441 6.876756 6.489364 1.093492 7.244175 2.178820 4.862786 2.501902 4.357969 0.000000 0.3834910 0.1209991 0.1059926 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= 230 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 11026 NPrTT= 53728 LenC2= 8839 LenP2D= 27141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2963.37019016506 -2963.31375734063 0.056432824431 -2963.64387668613 -0.330119345494 -2962.82533322141 0.818543464718 -2963.68035152872 -0.855018307313 -2963.77281184583 -0.092460317107 -2963.78083619927 -0.008024353437 -2963.78162275610 -0.000786556832 -2963.78176750651 -0.000144750414 -2963.78180264608 -0.000035139573 -2963.78203904230 -0.000236396214 -2963.78203542475 0.000003617552 -2963.78203949646 -0.000004071715 -2963.78203931354 0.000000182919 -2963.78203977948 -0.000000465941 -2963.78203978637 -0.000000006891 -2963.78203978669 -0.000000000316 -2963.78203978671 -0.000000000017 -2963.78203978674 -0.000000000032 -2963.78203979 19 2.955930524147e+03 -1.140409790388e+04 3.289154914978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604212. IVT= 206086 IEndB= 206086 NGot= 939524096 MDV= 462638885 LenX= 462638885 LenY= 462576940 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05194789e+00 3.85545737e-01 -1.66302519e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.014909951 0.024317897 0.011370931 -0.015029177 0.020751383 0.010713440 -0.018128211 -0.028208968 -0.012015512 -0.029363223 -0.001175630 0.001444817 0.041525596 0.001182350 -0.002965193 0.036881446 -0.016136748 0.033154325 -0.049597064 -0.002061384 0.006157737 0.001216971 0.000156948 0.001825324 -0.004069758 0.005264437 -0.001991489 -0.014105118 -0.005484335 -0.003876868 0.022110808 0.009488283 -0.021445746 -0.006425680 -0.010089434 -0.009404875 -0.001751298 -0.001361763 -0.005915014 0.005778490 0.001577745 -0.005395565 0.017204520 -0.003782457 0.007375961 0.006020507 -0.002237577 -0.001600053 0.018608656 0.010765785 0.003563523 0.002092043 0.006061586 -0.013809069 0.002754182 -0.005061017 -0.001824066 -0.029554792 -0.001694255 0.004482377 0.001269908 -0.002314006 -0.000570042 -0.004589442 0.000897224 -0.001004437 -0.001786384 -0.002562135 0.005365576 0.004027068 0.001706071 -0.003636082 0.049597064 0.014253056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2963.80756116985 -2963.80836069349 -0.000799523636 -2963.80833953439 0.000021159091 -2963.80836220979 -0.000022675393 -2963.80835716863 0.000005041158 -2963.80836703459 -0.000009865962 -2963.80859683706 -0.000229802468 -2963.80859732441 -0.000000487347 -2963.80859722053 0.000000103874 -2963.80859731575 -0.000000095214 -2963.80859733600 -0.000000020258 -2963.80859733771 -0.000000001708 -2963.80859733789 -0.000000000180 -2963.80859733788 0.000000000014 -2963.80859733789 -0.000000000008 -2963.80859734 15 2.954349631345e+03 -1.129321319776e+04 3.234609709577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604212. IVT= 206086 IEndB= 206086 NGot= 939524096 MDV= 462638885 LenX= 462638885 LenY= 462576940 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V -100.737242 -100.736330 -100.735924 -100.735629 -100.733952 -18.821337 -18.820442 -14.231783 -10.014339 -10.013461 -10.010443 -10.010339 -10.008163 -10.007915 -9.983509 -9.978681 -9.967160 -9.966032 -9.963780 -9.958915 -9.216131 -9.215131 -9.214749 -9.214571 -9.212833 -7.042332 -7.041676 -7.041327 -7.040587 -7.039137 -7.028093 -7.027361 -7.027040 -7.026641 -7.026554 -7.026052 -7.026004 -7.025654 -7.024716 -7.024054 -1.131330 -0.976114 -0.880968 -0.860497 -0.837108 -0.823938 -0.809953 -0.793066 -0.782142 -0.762495 -0.736462 -0.699356 -0.689406 -0.668399 -0.610939 -0.588490 -0.584261 -0.557336 -0.518219 -0.503046 -0.493439 -0.486685 -0.479708 -0.474697 -0.450787 -0.447239 -0.438699 -0.429784 -0.425794 -0.413568 -0.398597 -0.395005 -0.383129 -0.379704 -0.368589 -0.355324 -0.338323 -0.327157 -0.313157 -0.309184 -0.307642 -0.301657 -0.298053 -0.293591 -0.289064 -0.286481 -0.276945 -0.274753 -0.264009 -0.256029 -0.248996 -0.240653 -0.157630 -0.099796 -0.093754 -0.090518 -0.080106 -0.072448 -0.046103 -0.043144 -0.004340 -0.001636 0.038805 0.044135 0.052185 0.087067 0.096458 0.113690 0.125944 0.128757 0.137407 0.148031 0.169155 0.180993 0.182522 0.194889 0.204994 0.221167 0.232356 0.239652 0.246325 0.253172 0.272958 0.278216 0.284192 0.303781 0.306123 0.314417 0.316781 0.319428 0.326917 0.330656 0.332376 0.340920 0.348328 0.354661 0.361838 0.364723 0.369447 0.378995 0.380676 0.395633 0.413423 0.421162 0.426988 0.446290 0.455335 0.465426 0.476131 0.482109 0.487735 0.501963 0.508176 0.522906 0.536131 0.542767 0.558897 0.572888 0.582547 0.591143 0.594781 0.601835 0.620379 0.625930 0.632138 0.647537 0.658636 0.662885 0.666191 0.670159 0.685018 0.696049 0.701859 0.711727 0.729904 0.736788 0.755297 0.768087 0.774315 0.796885 0.799844 0.817473 0.847697 0.856706 0.887157 0.893532 0.910840 0.921610 0.938329 0.947200 0.969532 0.977715 0.989540 1.019497 1.046160 1.097353 1.122970 1.140724 1.150595 1.185106 1.195667 1.231136 1.265321 1.331448 1.378039 1.403399 1.562606 1.713470 5.812112 5.821763 5.843828 5.845673 5.851823 5.856173 5.869283 5.876591 5.877868 5.879696 5.883262 5.890304 5.900658 5.921010 5.981348 8.651145 8.786508 8.809675 8.893359 8.942762 22.181698 22.362965 22.485069 22.511323 22.532699 22.558576 22.621493 22.628844 22.640441 22.651900 22.731356 22.752273 31.323697 41.438268 41.528521 217.537680 217.689684 217.716518 217.812616 217.860003 137.016789 137.016831 137.016816 137.016860 137.016845 29.116439 29.116620 22.046742 15.955356 15.955331 15.954820 15.956048 15.955481 15.953658 15.953691 15.953660 15.952906 15.954463 15.954209 15.953329 21.398381 21.398429 21.398386 21.398192 21.398300 20.478773 20.478366 20.478302 20.478838 20.478577 20.497804 20.498206 20.498061 20.498058 20.497732 20.498789 20.497998 20.498762 20.497958 20.498316 2.500172 2.819428 1.846425 1.751428 2.402663 2.358222 2.522524 3.032842 2.443012 1.907414 2.197910 2.151792 2.347732 2.040045 1.746556 1.681737 1.947646 2.105029 1.854580 1.467719 1.948861 1.638938 1.795219 1.741961 2.267505 1.973272 1.576813 1.844001 2.091307 1.197064 2.000917 1.267764 1.635855 1.751266 1.785594 1.658252 1.711811 1.858922 2.251949 2.347261 2.310918 2.296457 2.221537 2.352712 1.917799 2.066260 2.552139 2.429627 2.060984 2.334854 1.943037 2.035963 2.470790 1.682884 2.708322 1.649645 1.773527 1.853169 2.720299 2.827527 3.134303 2.802942 2.476198 2.489326 2.013884 1.762176 1.365451 1.791169 1.575894 1.710425 1.583319 1.133924 2.261604 1.467964 2.062398 1.662066 1.637965 1.911394 1.660307 1.428106 1.435163 1.362976 1.948048 1.527760 1.691427 1.998526 1.600431 1.957470 1.898617 1.674849 1.957653 2.074892 2.006039 1.848735 2.362939 2.021959 2.050634 1.975456 2.027814 1.898069 1.667546 2.032576 2.000076 2.131022 2.080852 1.750986 2.251767 2.395735 2.388297 2.596855 2.380879 2.878518 2.519179 2.568269 2.339174 2.599936 2.663863 2.495314 2.642550 2.681450 2.901789 2.738307 2.960049 2.875584 3.023616 2.787503 3.020726 3.035634 2.906603 2.831716 2.752753 2.889661 2.728500 3.094323 2.670020 2.841201 2.826957 2.760012 2.757531 2.834731 2.623924 2.479038 2.796405 2.681771 2.887312 2.988871 3.008356 2.940291 3.027395 2.992638 2.942804 2.946551 3.020142 3.055970 3.276199 3.222915 3.668480 3.467110 3.145401 3.411680 3.627710 3.403698 3.227796 3.667603 3.673929 3.079617 4.954862 5.352848 16.522864 16.518674 16.517597 16.516660 16.556461 16.538322 16.515558 16.516396 16.558682 16.576561 16.528565 16.567483 16.590728 16.526403 16.499389 34.798854 34.866497 34.876450 34.928953 34.935545 57.407725 57.403385 57.409484 57.406612 57.406665 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5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97518 1.00920 1.09563 0.92761 1.79814 1.79203 1.79692 0.22730 0.22808 0.22773 0.86895 0.78751 0.84944 0.82811 0.74979 0.84186 0.74386 1.22398 0.97514 1.00939 1.09890 0.91730 1.79816 1.79242 1.79641 0.22730 0.22808 0.22786 0.86962 0.79252 0.84223 0.82288 0.75007 0.83094 0.74385 1.22399 0.97495 1.00973 1.09536 0.92241 1.79933 1.79177 1.79607 0.22724 0.22824 0.22799 0.88366 0.78321 0.83676 0.86289 0.74534 0.83354 0.74385 1.22398 0.97511 1.00945 1.09890 0.91433 1.78021 1.80362 1.80316 0.22903 0.22699 0.22720 0.63748 0.93765 0.92974 0.51712 0.93596 0.94387 0.74384 1.22400 0.97483 1.01003 1.09246 0.92791 1.78153 1.80243 1.80332 0.22885 0.22767 0.22704 0.65473 0.91565 0.93307 0.54532 0.96655 0.95430 1.13277 0.85880 0.99336 0.93137 1.13070 1.09198 1.05951 0.33273 0.37348 0.28058 1.13278 0.85878 0.99317 0.93803 0.90840 1.00356 1.36898 0.20271 0.32847 0.44520 1.15966 0.83047 0.89332 0.65574 0.95379 0.96414 0.98997 0.10965 0.27167 0.15654 1.17433 0.81381 0.75160 0.44764 0.90412 0.79383 0.90594 -0.15825 0.20962 -0.06944 1.17432 0.81384 0.75289 0.40243 0.89692 0.86699 0.84301 -0.14776 -0.16287 0.02909 1.17440 0.81378 0.76226 0.42929 0.92724 0.83896 0.79855 -0.17118 0.19607 -0.02337 1.17442 0.81380 0.73232 0.75910 0.88561 0.82810 0.83729 0.03176 0.10155 0.17329 1.17434 0.81397 0.75125 0.54046 0.90173 0.88115 0.84423 0.07378 0.19211 0.21940 1.17440 0.81397 0.75574 0.55915 0.92498 0.76664 0.91785 0.07295 0.21959 0.11782 1.17435 0.81396 0.75281 0.57234 0.91720 0.76917 0.93944 0.10829 0.19060 0.08197 1.17440 0.81391 0.73454 0.67805 0.88897 0.83117 0.83947 -0.09416 0.03672 0.12110 1.17443 0.81393 0.73986 0.67271 0.91114 0.81496 0.82803 -0.00060 0.02453 0.11205 1.17440 0.81404 0.75677 0.53683 0.91503 0.76188 0.93200 0.01143 0.20827 0.11458 1.17439 0.81392 0.73225 0.72000 0.78340 0.89646 0.88079 -0.03728 0.02830 0.12219 1.17448 0.81397 0.74840 0.66798 0.77181 0.82533 0.94433 -0.05905 0.22980 -0.01250 0.50855 0.20949 0.51179 0.22308 0.50102 0.18928 0.50920 0.22100 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 Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C H H H H 0.028654 0.052945 0.013668 0.062346 -0.013521 -0.185274 -0.180085 0.015047 0.226802 0.531145 0.253997 -0.337242 -0.392439 -0.323101 -0.320135 -0.024165 -0.091031 -0.225228 -0.114427 -0.104544 0.281956 0.265128 0.309703 0.269802 0.00000 7.85436538e-01 1.77262858e-01 -1.77548513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9964 0.4506 -4.5128 4.9552 -152.8080 -149.8030 -151.3101 -1.0491 -5.3166 1.2510 -1.5009 1.5040 -0.0031 -1.0491 -5.3166 1.2510 135.1254 -56.1484 -36.6249 47.2582 -16.0924 7.7470 49.1801 -4.0423 3.3856 -3.3022 -9026.7681 -1456.1691 -1843.8990 -57.0628 -25.0055 -39.6405 -289.6918 -132.9091 -294.8615 -1747.4146 -1782.3995 -532.1784 -117.8896 -4.0301 5.6859 0 -2963.8085973 4.757E-9 4.368E-5 -1.1159152,1.1181949,-0.0022798,-0.7800096,-3.9527326,0.9301068 C01 [X(C12H4Cl5N1O2)] 0.7854365 0.1772629 -1.7754851 @ 0.000014198 -0.000006847 0.000024303 0.000020531 -0.000026420 -0.000022884 -0.000013178 -0.000020154 -0.000014400 0.000037356 0.000007837 0.000000695 0.000067454 0.000010645 -0.000000017 -0.000043036 -0.000027584 -0.000036387 -0.000048483 -0.000014323 -0.000055608 0.000010650 0.000078070 0.000094245 0.000129434 -0.000010180 -0.000048927 -0.000080583 -0.000033188 0.000020484 0.000032676 0.000014519 -0.000096246 -0.000045748 -0.000006929 0.000005303 0.000076599 -0.000000762 0.000047018 -0.000027405 0.000002200 0.000031859 -0.000052231 -0.000013469 0.000048908 0.000056533 0.000063638 0.000056495 0.000004087 0.000064885 0.000047590 0.000028487 0.000000112 -0.000009101 -0.000063831 -0.000096568 -0.000069999 -0.000106356 0.000004777 -0.000010565 -0.000007352 0.000002221 -0.000009118 -0.000006111 -0.000002702 0.000000118 0.000011717 0.000009429 -0.000011445 0.000004591 0.000000794 0.000007681 367.39889999999986 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000146632 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H4Cl5NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.39889999999986 0 1 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18809.inp" -scrdir="/scratch/" chk=000146632-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 000146632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 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 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000054 0.089932 0.023960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.059548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.4452366453 248 556 248 92 92 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 24 24 24 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 0 367.39889999999986 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215092 0.000000 6.419449 5.584331 0.000000 5.576375 3.221550 3.253403 0.000000 6.675048 9.650848 9.488226 10.790424 0.000000 4.061987 6.522303 7.766459 8.044010 5.295030 0.000000 3.568236 5.124098 5.615426 5.984018 6.348155 2.279627 0.000000 3.440420 5.737049 6.508308 6.957248 5.231862 1.289105 1.288419 0.000000 3.128476 5.347027 5.257477 6.146387 4.657721 3.657229 2.877271 2.541488 0.000000 2.789207 4.119133 4.095608 4.650855 6.152330 4.300465 2.781037 3.069588 1.497246 0.000000 3.399120 5.998806 6.320780 7.104636 4.088554 2.379878 2.386191 1.491484 1.421822 2.594097 0.000000 1.808231 2.791073 4.611556 4.110883 7.017500 4.519567 3.097992 3.470736 2.560085 1.417658 3.354599 0.000000 4.097152 4.615894 2.763821 4.106582 6.943824 5.327885 3.468352 4.041918 2.505245 1.413630 3.628446 2.430484 0.000000 4.041824 6.249169 5.684369 6.882278 4.099370 4.785365 4.266548 3.806637 1.418847 2.499678 2.417000 3.557742 3.141698 0.000000 4.423480 7.282075 7.519675 8.479331 2.780352 2.747711 3.590766 2.459846 2.484993 3.885758 1.410681 4.661106 4.847721 2.819489 0.000000 2.792460 1.797630 4.115133 2.796925 8.403732 5.650749 3.951261 4.622551 3.853398 2.465359 4.693981 1.413192 2.818305 4.760095 6.039286 0.000000 4.614364 4.095732 1.805724 2.793451 8.333206 6.309407 4.240081 5.057735 3.806757 2.451684 4.884273 2.806339 1.405450 4.447303 6.175445 2.436971 0.000000 4.950190 7.498705 6.975685 8.290055 2.789889 5.001613 5.052577 4.296359 2.477005 3.818901 2.807788 4.813931 4.481381 1.411099 2.451893 6.093723 5.824733 0.000000 4.115974 2.787798 2.805467 1.795946 8.997497 6.462612 4.458273 5.315130 4.350649 2.854943 5.335467 2.451979 2.450796 5.132957 6.696862 1.418245 1.412055 6.532649 0.000000 5.088273 7.930167 7.783452 8.982005 1.812069 4.145078 4.762747 3.752506 2.845657 4.340643 2.417400 5.242869 5.170706 2.427470 1.403522 6.616292 6.549820 1.408798 7.188003 0.000000 4.961788 5.708993 2.870596 4.957387 6.632014 5.593459 3.856222 4.319769 2.700285 2.173056 3.748839 3.424875 1.093228 3.049610 4.778266 3.911372 2.164081 4.230255 3.435148 4.953694 0.000000 4.389687 6.152400 5.233337 6.497382 4.956593 5.758450 4.963023 4.700115 2.167917 2.670542 3.411586 3.661741 2.993726 1.094580 3.913809 4.645764 4.129394 2.167047 4.849510 3.417608 2.910092 0.000000 4.990069 7.897395 8.364377 9.235838 2.941934 2.394094 3.860222 2.628200 3.461972 4.759237 2.167567 5.413372 5.735026 3.911752 1.092563 6.769176 7.020654 3.451952 7.483290 2.189977 5.676846 5.006057 0.000000 5.816449 8.270415 7.503674 8.949984 2.927344 6.067969 6.125035 5.389484 3.464741 4.680878 3.901276 5.664913 5.199803 2.181334 3.441441 6.876756 6.489364 1.093491 7.244176 2.178821 4.862785 2.501902 4.357969 0.000000 C12H4Cl5NO2 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 0 367.39889999999986 AuxInfo=1/0/N:18,14,15,13,20,9,10,17,11,12,19,16,5,3,1,4,2,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:24ClClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6s7;;s9;s8s9;s1s10;s10;s9;s11;s2s12;s3s13;s14;s4s16s17;s5s15s18;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3834910 0.1209991 0.1059926 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= 11026 NPrTT= 53728 LenC2= 8839 LenP2D= 27141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2963.40994558529 -2963.54343129017 -0.133485704877 -2963.67181453083 -0.128383240661 -2960.94806224708 2.723752283751 -2963.32438075655 -2.376318509469 -2963.78509337672 -0.460712620175 -2963.80414125736 -0.019047880639 -2963.80765658467 -0.003515327306 -2963.80833672080 -0.000680136135 -2963.80839851423 -0.000061793426 -2963.80840975844 -0.000011244207 -2963.80857430490 -0.000164546464 -2963.80857117816 0.000003126740 -2963.80857450950 -0.000003331336 -2963.80857440444 0.000000105056 -2963.80857489663 -0.000000492189 -2963.80857491115 -0.000000014519 -2963.80857491183 -0.000000000686 -2963.80857491196 -0.000000000124 -2963.80857491201 -0.000000000054 -2963.80857491196 0.000000000050 -2963.80857491 21 2.954349921809e+03 -1.129321403917e+04 3.234610305802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604608. IVT= 206482 IEndB= 206482 NGot= 939524096 MDV= 462638489 LenX= 462638489 LenY= 462576544 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= 30876 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484405783. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.91D-14 1.33D-09 XBig12= 7.04D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.91D-14 1.33D-09 XBig12= 8.13D+02 8.78D+00. 72 vectors produced by pass 2 Test12= 1.91D-14 1.33D-09 XBig12= 2.10D+00 1.98D-01. 72 vectors produced by pass 3 Test12= 1.91D-14 1.33D-09 XBig12= 7.01D-03 9.98D-03. 72 vectors produced by pass 4 Test12= 1.91D-14 1.33D-09 XBig12= 3.15D-06 1.38D-04. 29 vectors produced by pass 5 Test12= 1.91D-14 1.33D-09 XBig12= 5.49D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 1.91D-14 1.33D-09 XBig12= 1.87D-13 8.42D-08. 1 vectors produced by pass 7 Test12= 1.91D-14 1.33D-09 XBig12= 5.33D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.794 6.611 184.951 12.258 -8.135 118.033 574.682 46.210 391.365 27.002 -28.812 222.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2021.700S 2017-07-20T17:50:31.000+02:00 -100.73723 -100.73633 -100.73592 -100.73562 -100.73394 -18.82133 -18.82043 -14.23178 -10.01434 -10.01346 -10.01044 -10.01034 -10.00816 -10.00791 -9.98351 -9.97868 -9.96716 -9.96603 -9.96378 -9.95892 -9.21612 -9.21513 -9.21474 -9.21456 -9.21283 -7.04232 -7.04168 -7.04132 -7.04058 -7.03913 -7.02808 -7.02735 -7.02704 -7.02663 -7.02654 -7.02605 -7.02599 -7.02565 -7.02471 -7.02405 -1.13133 -0.97611 -0.88096 -0.86049 -0.83710 -0.82394 -0.80995 -0.79306 -0.78214 -0.76249 -0.73646 -0.69935 -0.68940 -0.66840 -0.61094 -0.58849 -0.58426 -0.55733 -0.51822 -0.50304 -0.49344 -0.48668 -0.47971 -0.47469 -0.45078 -0.44724 -0.43870 -0.42978 -0.42579 -0.41357 -0.39859 -0.39500 -0.38313 -0.37970 -0.36859 -0.35532 -0.33832 -0.32715 -0.31315 -0.30918 -0.30764 -0.30166 -0.29805 -0.29358 -0.28906 -0.28648 -0.27694 -0.27475 -0.26401 -0.25603 -0.24899 -0.24065 -0.15763 -0.09980 -0.09375 -0.09052 -0.08010 -0.07245 -0.04610 -0.04314 -0.00434 -0.00163 0.03880 0.04414 0.05219 0.08707 0.09646 0.11369 0.12594 0.12877 0.13741 0.14801 0.16917 0.18098 0.18251 0.19488 0.20502 0.22117 0.23234 0.23966 0.24630 0.25316 0.27295 0.27822 0.28419 0.30378 0.30614 0.31440 0.31679 0.31944 0.32693 0.33067 0.33239 0.34093 0.34834 0.35466 0.36186 0.36474 0.36946 0.37900 0.38067 0.39563 0.41342 0.42116 0.42700 0.44629 0.45534 0.46546 0.47617 0.48210 0.48775 0.50196 0.50818 0.52291 0.53615 0.54277 0.55891 0.57288 0.58257 0.59114 0.59479 0.60184 0.62038 0.62594 0.63218 0.64755 0.65865 0.66289 0.66622 0.67017 0.68504 0.69606 0.70185 0.71173 0.72991 0.73679 0.75530 0.76814 0.77435 0.79690 0.79986 0.81749 0.84769 0.85672 0.88714 0.89353 0.91085 0.92161 0.93834 0.94719 0.96955 0.97776 0.98954 1.01950 1.04615 1.09735 1.12294 1.14068 1.15059 1.18506 1.19566 1.23112 1.26531 1.33145 1.37803 1.40338 1.56259 1.71348 5.81211 5.82175 5.84384 5.84567 5.85182 5.85619 5.86928 5.87657 5.87787 5.87971 5.88326 5.89031 5.90066 5.92101 5.98136 8.65115 8.78652 8.80968 8.89337 8.94277 22.18170 22.36297 22.48507 22.51133 22.53270 22.55858 22.62150 22.62885 22.64044 22.65190 22.73136 22.75228 31.32370 41.43827 41.52853 217.53769 217.68969 217.71653 217.81262 217.86001 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 Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C H H H H 0.028613 0.052945 0.013662 0.062330 -0.013503 -0.185279 -0.180099 0.015066 0.226753 0.530854 0.254098 -0.337061 -0.392441 -0.323062 -0.320205 -0.024131 -0.090999 -0.225151 -0.114366 -0.104594 0.281975 0.265137 0.309692 0.269766 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 20 Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C 0.028613 0.052945 0.013662 0.062330 -0.013503 -0.185279 -0.180099 0.015066 0.226753 0.530854 0.254098 -0.337061 -0.110466 -0.057925 -0.010512 -0.024131 -0.090999 0.044616 -0.114366 -0.104594 0.00000 -7.65061949e-01 1.31309580e+00 -1.22119416e+00 3.03793795e+02 6.61145126e+00 1.84951368e+02 1.22576302e+01 -8.13474002e+00 1.18032566e+02 -4.5856 -3.1762 -0.0024 -0.0019 0.0014 4.2570 22.4673 35.7773 37.7700 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 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 22.4373 35.7735 37.7669 57.6857 76.7742 86.4037 120.2663 140.0941 153.7826 180.3564 188.1132 199.8697 211.3358 226.7354 256.8450 307.5249 313.7926 317.2482 336.9205 365.5677 377.5631 426.7079 431.5446 475.9650 512.5426 538.3121 559.2279 581.2634 618.7121 627.9797 655.8265 678.8990 709.3943 729.1857 738.8463 779.8917 804.3988 836.2106 848.0922 880.7094 911.7207 965.5265 1008.0421 1056.2354 1090.8367 1106.8558 1149.3139 1171.5489 1211.2875 1246.4110 1275.2199 1317.4425 1347.4419 1350.2512 1373.5484 1401.1254 1404.6239 1474.9384 1529.5036 1563.8637 1576.1693 1603.0543 3154.4367 3171.7836 3179.2029 3188.6064 14.3849 16.0248 15.8360 15.0687 31.2480 17.2254 7.0052 17.4562 7.8539 15.9121 13.8367 25.7148 34.2879 20.4208 6.6091 8.7279 9.3717 25.3138 28.7312 9.6131 8.4028 4.1709 9.1212 6.4570 8.6999 6.0298 8.2250 4.1029 10.9791 8.7915 7.8633 7.9614 10.9035 6.3481 5.4268 8.2428 10.4239 1.4135 8.5468 1.4535 1.4426 1.3590 9.9559 3.7579 2.6847 4.1697 1.4852 1.8880 11.7128 1.7037 2.4225 5.4742 7.2553 4.7785 10.6326 5.2450 4.1315 3.2310 9.8523 8.6148 8.2427 7.7282 1.0898 1.0929 1.0967 1.0930 0.0043 0.0121 0.0133 0.0295 0.1085 0.0758 0.0597 0.2019 0.1094 0.3050 0.2885 0.6052 0.9023 0.6185 0.2569 0.4863 0.5437 1.5011 1.9216 0.7569 0.7058 0.4474 1.0008 0.8618 1.3466 1.0295 1.5155 0.8167 2.4763 2.0427 1.9927 2.1620 3.2329 1.9887 1.7454 2.9539 3.9740 0.5824 3.6219 0.6643 0.7065 0.7465 5.9605 2.4701 1.8822 3.0098 1.1559 1.5268 10.1252 1.5594 2.3211 5.5980 7.7611 5.1330 11.8190 6.0667 4.8026 4.1412 13.5797 12.4134 12.0650 11.7011 6.3891 6.4782 6.5306 6.5476 0.5272 0.2234 0.1312 0.2879 0.0427 0.1407 0.0322 1.5912 0.9687 3.3347 0.1464 0.3573 0.0368 0.2754 2.1825 2.5851 1.1527 0.4085 0.0718 2.4317 2.3984 4.4537 11.8908 11.1133 1.8033 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