Gaussian 09 GINC-KIMIK2124 CBGUSER 000051120 EM64L-G09RevD.01 16-May-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 231.03379999999987 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:21ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18385.inp" -scrdir="/scratch/" chk=000051120.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 8 9 6 7 5 6 8 7 9 10 11 12 13 14 16 15 17 14 18 15 19 20 21 1.6959 1.6959 1.3621 1.3621 1.4257 1.3914 1.4071 1.3914 1.4071 1.3938 1.3939 1.4014 1.4014 1.398 1.0835 1.3978 1.0836 1.3966 1.0885 1.3968 1.0886 1.0872 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 6 4 4 7 3 3 4 3 3 5 1 1 4 2 2 5 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 3 4 4 4 5 5 5 6 6 6 7 7 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 7 6 8 8 7 9 9 4 10 10 5 11 11 4 12 12 5 13 13 14 16 16 15 17 17 14 18 18 15 19 19 12 20 20 13 21 21 107.1671 105.9861 135.6277 118.3862 105.9901 135.6277 118.3822 110.4303 125.4541 124.1156 110.4264 125.4554 124.1183 126.3047 114.9042 118.791 126.3047 114.8991 118.7961 116.4706 121.9053 121.6241 116.4718 121.9028 121.6254 121.0242 120.8404 118.1354 121.0171 120.8451 118.1378 121.2124 119.3214 119.4662 121.2145 119.3315 119.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 4 4 3 3 5 5 1 1 4 4 2 2 5 5 6 6 16 16 7 7 17 17 8 8 18 18 9 9 19 19 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 13 13 13 13 6 6 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 10 5 11 7 9 7 9 3 10 3 10 1 12 1 12 3 11 3 11 2 13 2 13 14 16 14 16 15 17 15 17 14 18 14 18 15 19 15 19 12 20 12 20 13 21 13 21 10 20 10 20 11 21 11 21 0.0115 -179.9872 -0.0117 179.9992 -0.0003 179.9958 -179.9913 0.0048 -0.0069 179.9919 179.986 -0.0153 0.1172 179.9858 -179.873 -0.0044 0.0074 179.9967 -179.9895 -0.0002 0.0963 179.9858 -179.908 -0.0185 -179.9911 0.0042 0.0103 -179.9943 179.9968 -0.0092 0.0091 -179.9968 179.9117 -0.094 0.0285 -179.9772 179.9303 -0.0692 0.0285 -179.971 0.0145 179.9857 -179.9809 -0.0097 0.0009 179.9925 -179.9932 -0.0015 -0.0342 179.9946 179.9713 0.0001 -0.0198 179.9886 179.9798 -0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30712 LenC2= 5535 LenP2D= 18572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01905 0.01981 0.02024 0.02028 0.02039 0.02063 0.02076 0.02099 0.02100 0.02124 0.02124 0.02124 0.02126 0.02145 0.02146 0.02171 0.02172 0.02189 0.15816 0.15995 0.16000 0.16000 0.16000 0.16044 0.18066 0.22096 0.22241 0.23583 0.24204 0.24898 0.24909 0.25000 0.25000 0.28342 0.32452 0.34971 0.34987 0.35138 0.35164 0.35572 0.35598 0.36390 0.38376 0.40580 0.41723 0.42205 0.44372 0.44977 0.45290 0.45519 0.45833 0.46374 0.46383 0.48656 0.51135 0.51481 0.71262 RFO step: Lambda=-2.28981991D-06. 1 2 0.00036446 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.43067 3.43067 2.66252 2.66252 2.79797 2.71646 2.68645 2.71645 2.68645 2.64268 2.64268 2.66557 2.66557 2.66337 2.06432 2.66337 2.06432 2.67571 2.06617 2.67571 2.06617 2.06774 2.06774 1.84829 1.84134 2.44087 2.00098 1.84134 2.44087 2.00098 1.94690 2.13473 2.20156 1.94690 2.13472 2.20156 2.15985 2.00977 2.11356 2.15985 2.00977 2.11356 2.03366 2.10786 2.14166 2.03366 2.10786 2.14167 2.11448 2.07251 2.09620 2.11448 2.07251 2.09620 2.10214 2.09829 2.08276 2.10214 2.09828 2.08276 0.00003 -3.14156 0.00002 -3.14157 0.00008 -3.14137 -3.14138 0.00035 -0.00007 3.14152 3.14143 -0.00017 0.00024 -3.14157 -3.14122 0.00016 -0.00007 3.14152 3.14142 -0.00017 0.00021 -3.14158 -3.14123 0.00017 -3.14153 0.00001 0.00006 -3.14158 -3.14153 0.00002 0.00006 -3.14157 3.14134 -0.00019 -0.00005 -3.14158 3.14135 -0.00019 -0.00006 3.14159 0.00006 -3.14159 -3.14148 0.00006 0.00006 -3.14158 -3.14150 0.00005 -0.00006 3.14158 3.14146 -0.00007 -0.00006 3.14158 3.14148 -0.00007 0.00023 0.00023 -0.00014 -0.00014 -0.00078 0.00002 0.00020 0.00002 0.00020 0.00011 0.00011 0.00018 0.00018 -0.00005 0.00003 -0.00005 0.00003 0.00040 -0.00007 0.00040 -0.00007 0.00003 0.00003 -0.00002 0.00010 -0.00013 0.00003 0.00010 -0.00013 0.00003 -0.00009 0.00003 0.00006 -0.00009 0.00003 0.00006 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00006 0.00010 -0.00004 -0.00006 0.00010 -0.00004 0.00002 -0.00011 0.00009 0.00002 -0.00011 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00025 0.00007 0.00007 -0.00044 -0.00022 -0.00020 -0.00022 -0.00020 -0.00002 -0.00002 -0.00016 -0.00016 -0.00006 -0.00004 -0.00006 -0.00004 -0.00003 -0.00007 -0.00003 -0.00007 -0.00003 -0.00003 -0.00012 0.00009 0.00005 -0.00014 0.00009 0.00005 -0.00014 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00013 -0.00019 0.00032 -0.00013 -0.00019 0.00032 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00022 0.00010 0.00012 -0.00022 0.00010 0.00012 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 0.00063 -0.00026 -0.00026 -0.00164 0.00014 0.00060 0.00014 0.00060 0.00019 0.00019 0.00044 0.00044 -0.00010 0.00008 -0.00011 0.00008 0.00084 -0.00015 0.00084 -0.00015 0.00009 0.00009 0.00002 0.00023 -0.00026 0.00003 0.00022 -0.00025 0.00003 -0.00024 0.00004 0.00020 -0.00024 0.00004 0.00019 0.00048 -0.00030 -0.00018 0.00048 -0.00031 -0.00018 -0.00006 0.00018 -0.00013 -0.00005 0.00018 -0.00013 -0.00011 0.00047 -0.00036 -0.00011 0.00047 -0.00036 0.00011 -0.00066 0.00054 0.00011 -0.00065 0.00054 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00009 -0.00001 0.00001 0.00002 0.00005 -0.00011 0.00005 -0.00017 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00009 0.00004 -0.00015 -0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00012 0.00009 -0.00003 -0.00005 0.00011 0.00009 -0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00006 0.00003 0.00002 0.00002 0.00004 0.00003 0.00088 0.00087 -0.00019 -0.00019 -0.00207 -0.00009 0.00040 -0.00009 0.00040 0.00017 0.00017 0.00027 0.00027 -0.00016 0.00005 -0.00017 0.00005 0.00081 -0.00022 0.00081 -0.00022 0.00006 0.00006 -0.00010 0.00032 -0.00020 -0.00011 0.00032 -0.00020 -0.00011 -0.00027 0.00007 0.00019 -0.00027 0.00007 0.00019 0.00035 -0.00049 0.00014 0.00035 -0.00049 0.00014 0.00000 0.00014 -0.00015 0.00000 0.00014 -0.00015 -0.00032 0.00057 -0.00024 -0.00033 0.00057 -0.00024 0.00010 -0.00068 0.00058 0.00010 -0.00067 0.00058 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00004 -0.00009 -0.00001 0.00002 0.00003 0.00005 -0.00012 0.00004 -0.00017 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00010 0.00003 -0.00016 -0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00012 0.00010 -0.00003 -0.00005 0.00011 0.00010 -0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00006 0.00003 0.00002 0.00001 0.00004 0.00003 3.43154 3.43154 2.66233 2.66233 2.79590 2.71637 2.68684 2.71637 2.68684 2.64285 2.64285 2.66584 2.66584 2.66320 2.06437 2.66320 2.06437 2.67652 2.06595 2.67652 2.06595 2.06780 2.06780 1.84820 1.84166 2.44066 2.00086 1.84166 2.44066 2.00086 1.94663 2.13480 2.20175 1.94663 2.13480 2.20175 2.16020 2.00928 2.11370 2.16020 2.00928 2.11371 2.03366 2.10801 2.14152 2.03366 2.10801 2.14152 2.11415 2.07307 2.09596 2.11415 2.07307 2.09596 2.10223 2.09761 2.08334 2.10223 2.09761 2.08334 0.00003 -3.14158 0.00003 -3.14158 0.00009 -3.14141 -3.14142 0.00026 -0.00008 3.14153 3.14145 -0.00012 0.00011 -3.14154 -3.14139 0.00014 -0.00008 3.14154 3.14145 -0.00012 0.00011 -3.14154 -3.14139 0.00014 -3.14155 0.00003 0.00002 -3.14158 -3.14155 0.00004 0.00002 -3.14158 3.14146 -0.00009 -0.00008 3.14155 3.14146 -0.00009 -0.00007 3.14156 0.00006 -3.14156 -3.14152 0.00004 0.00006 -3.14157 -3.14152 0.00003 -0.00003 -3.14159 3.14152 -0.00004 -0.00003 -3.14159 3.14152 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000778 0.000111 0.001085 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.891656e-06 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 1 2 3 3 4 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 8 9 6 7 5 6 8 7 9 10 11 12 13 14 16 15 17 14 18 15 19 20 21 1.8154 1.8154 1.4089 1.4089 1.4806 1.4375 1.4216 1.4375 1.4216 1.3984 1.3984 1.4106 1.4106 1.4094 1.0924 1.4094 1.0924 1.4159 1.0934 1.4159 1.0934 1.0942 1.0942 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 6 4 4 7 3 3 4 3 3 5 1 1 4 2 2 5 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 3 4 4 4 5 5 5 6 6 6 7 7 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 7 6 8 8 7 9 9 4 10 10 5 11 11 4 12 12 5 13 13 14 16 16 15 17 17 14 18 18 15 19 19 12 20 20 13 21 21 105.8994 105.5011 139.8515 114.6475 105.5011 139.8514 114.6475 111.5492 122.3107 126.1401 111.5492 122.3106 126.1402 123.7504 115.1514 121.0982 123.7503 115.1516 121.0982 116.52 120.7716 122.7083 116.5199 120.7716 122.7084 121.1507 118.7459 120.1034 121.1508 118.7459 120.1033 120.4435 120.2231 119.3334 120.4435 120.2229 119.3336 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 7 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 4 4 3 3 5 5 1 1 4 4 2 2 5 5 6 6 16 16 7 7 17 17 8 8 18 18 9 9 19 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 13 13 13 6 6 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 10 5 11 7 9 7 9 3 10 3 10 1 12 1 12 3 11 3 11 2 13 2 13 14 16 14 16 15 17 15 17 14 18 14 18 15 19 15 19 12 20 12 20 13 21 13 21 10 20 10 20 11 21 11 0.0019 -179.9981 0.0014 -179.9985 0.0048 -179.9871 -179.9878 0.0203 -0.0043 179.9957 179.9905 -0.0095 0.0135 -179.9988 -179.9787 0.0091 -0.004 179.9959 179.9903 -0.0098 0.0122 -179.9991 -179.9793 0.0095 -179.9967 0.0006 0.0033 -179.9994 -179.9966 0.0011 0.0036 -179.9987 179.9856 -0.0108 -0.0031 180.0005 179.986 -0.0107 -0.0037 179.9996 0.0036 -179.9996 -179.9936 0.0032 0.0032 -179.9993 -179.9944 0.003 -0.0037 -180.0005 179.9926 -0.0042 -0.0032 -180.0007 179.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.03379999999987 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2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97456 1.00917 1.09175 0.91490 1.80449 1.78300 1.80192 0.22654 0.22825 0.22744 0.95261 0.68057 0.91252 0.92430 0.50620 0.94748 0.74382 1.22403 0.97456 1.00917 1.09174 0.91490 1.80449 1.78300 1.80192 0.22654 0.22825 0.22744 0.95260 0.68057 0.91252 0.92431 0.50620 0.94748 1.13223 0.85938 0.94855 0.87581 0.99982 1.21970 1.26099 0.13853 0.33649 0.44526 1.17416 0.81375 0.74984 0.36492 0.91971 0.91978 0.84731 -0.14396 -0.19878 0.21931 1.17416 0.81375 0.74984 0.36493 0.91971 0.91976 0.84732 -0.14397 -0.19885 0.21932 1.17430 0.81375 0.77397 0.28156 0.87353 0.87423 0.84954 -0.06975 0.03804 0.19328 1.17430 0.81375 0.77397 0.28170 0.87351 0.87421 0.84952 -0.06975 0.03804 0.19329 1.17429 0.81385 0.73983 0.71994 0.95925 0.81754 0.84207 0.13051 -0.05038 0.25412 1.17429 0.81385 0.73983 0.71997 0.95923 0.81754 0.84205 0.13047 -0.05039 0.25413 1.17428 0.81413 0.74716 0.53831 0.90612 0.95619 0.79352 0.04701 0.15674 0.24214 1.17428 0.81413 0.74716 0.53830 0.90610 0.95617 0.79354 0.04703 0.15666 0.24213 1.17434 0.81404 0.75090 0.51475 0.91268 0.93571 0.78607 0.04836 0.08914 0.23258 1.17434 0.81404 0.75089 0.51493 0.91261 0.93562 0.78604 0.04836 0.08919 0.23262 1.17438 0.81412 0.75655 0.51872 0.94652 0.91840 0.75719 0.12066 -0.05214 0.24039 1.17438 0.81412 0.75656 0.51871 0.94656 0.91837 0.75717 0.12065 -0.05214 0.24040 0.51544 0.22010 0.51540 0.22019 0.51460 0.22932 0.51454 0.22945 0.51818 0.24194 0.51820 0.24190 0.0002 -1.5961 0.0000 1.5961 -81.0750 -98.9077 -102.7581 0.0001 -0.0003 0.0000 13.1719 -4.6608 -8.5112 0.0001 -0.0003 0.0000 -0.0054 -121.1146 -0.0045 -0.0015 -51.1011 -0.0015 0.0005 -35.2860 -0.0009 0.0055 -2318.5940 -1806.4886 -110.8633 -0.0247 -0.1482 -0.0095 -0.0019 -0.1224 -0.0094 -702.3040 -521.8294 -337.8236 -0.0138 -0.0530 -0.0030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:21ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249288 0.000000 5.214399 5.214398 0.000000 2.860846 3.604914 2.353574 0.000000 3.604916 2.860846 2.353573 1.480623 0.000000 4.136283 4.941296 1.408946 1.437486 2.322984 0.000000 4.941297 4.136283 1.408946 2.322984 1.437485 2.248979 0.000000 1.815430 3.894658 3.642087 1.421606 2.725989 2.406612 3.742904 0.000000 3.894662 1.815432 3.642087 2.725990 1.421606 3.742905 2.406611 3.653904 0.000000 4.669390 6.133142 2.459089 2.528469 3.687603 1.398448 3.591660 2.859728 5.095026 0.000000 6.133145 4.669393 2.459088 3.687604 2.528470 3.591660 1.398449 5.095027 2.859729 4.866370 0.000000 2.731698 5.292894 4.156596 2.466190 3.930319 2.751418 4.668582 1.410558 5.010143 2.452249 6.065850 0.000000 5.292897 2.731701 4.156595 3.930318 2.466189 4.668582 2.751418 5.010142 1.410557 6.065849 2.452249 6.325251 0.000000 4.079975 6.258932 3.707407 2.877276 4.306299 2.387918 4.614633 2.461875 5.603050 1.409393 5.977126 1.415925 6.771945 0.000000 6.258936 4.079978 3.707407 4.306300 2.877277 4.614634 2.387919 5.603050 2.461875 5.977126 1.409394 6.771946 1.415925 6.933227 0.000000 5.761776 7.089372 2.722138 3.503774 4.477811 2.170741 4.064592 3.951584 5.899211 1.092390 5.171588 3.458583 6.721161 2.200817 6.422471 0.000000 7.089375 5.761779 2.722136 4.477811 3.503774 4.064591 2.170742 5.899211 3.951585 5.171588 1.092390 6.721161 3.458584 6.422469 2.200819 5.250732 0.000000 2.793183 5.795943 5.249416 3.444857 4.859982 3.844778 5.712574 2.160684 5.802696 3.441492 7.104260 1.093370 7.169511 2.180200 7.732108 4.367035 7.794132 0.000000 5.795948 2.793188 5.249416 4.859983 3.444858 5.712575 3.844778 5.802697 2.160685 7.104260 3.441493 7.169513 1.093371 7.732109 2.180198 7.794132 4.367036 7.937463 0.000000 4.901061 7.304164 4.621863 3.971126 5.397686 3.392043 5.639757 3.444039 6.696579 2.176284 6.975928 2.172579 7.862339 1.094202 7.986338 2.550601 7.341829 2.500370 8.826161 0.000000 7.304168 4.901067 4.621861 5.397686 3.971126 5.639757 3.392043 6.696579 3.444040 6.975927 2.176283 7.862339 2.172582 7.986336 1.094201 7.341829 2.550600 8.826161 2.500372 9.026720 0.000000 0.6567786 0.4743267 0.2754188 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 6105 NPrTT= 30712 LenC2= 5489 LenP2D= 18312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1455.06690642416 -1455.10858548924 -0.041679065082 -1455.27419287525 -0.165607386011 -1455.27025793164 0.003934943605 -1455.31719988997 -0.046941958326 -1455.31790604926 -0.000706159286 -1455.31799676301 -0.000090713757 -1455.31801471148 -0.000017948469 -1455.31801835609 -0.000003644605 -1455.31812459017 -0.000106234079 -1455.31812478834 -0.000000198176 -1455.31812449839 0.000000289957 -1455.31812494194 -0.000000443551 -1455.31812495679 -0.000000014853 -1455.31812495691 -0.000000000116 -1455.31812495698 -0.000000000072 -1455.31812495695 0.000000000027 -1455.31812496 17 1.451462261884e+03 -5.717748225835e+03 1.668455307540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890062. IVT= 116136 IEndB= 116136 NGot= 4160749568 MDV= 4033727087 LenX= 4033727087 LenY= 4033694962 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48989833e-05 -6.27965396e-01 8.60541357e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.001084338 0.057311519 0.000074652 0.001092345 0.057320246 -0.000071349 -0.000005472 -0.049436508 -0.000009636 0.010891245 0.033699265 -0.000028769 -0.010932621 0.033673088 0.000031579 0.034678482 -0.006675893 -0.000035591 -0.034704449 -0.006664047 0.000045879 0.020599532 -0.041705226 0.000066726 -0.020681624 -0.041697224 -0.000067397 -0.001890339 -0.007987951 -0.000000551 0.002012414 -0.008097082 -0.000003792 0.006303298 0.002540159 -0.000072340 -0.006318945 0.002449562 0.000050435 0.006830674 -0.010200808 0.000011802 -0.006850251 -0.009946593 0.000008671 0.000190971 -0.006499796 0.000002050 -0.000171928 -0.006434796 0.000000921 -0.000050654 0.005301503 0.000005778 0.000124399 0.005232665 -0.000000916 0.004999928 -0.001079676 -0.000006618 -0.005032666 -0.001102406 -0.000001533 0.057320246 0.017397269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1455.34592611442 -1455.34595748262 -0.000031368207 -1455.34595258659 0.000004896032 -1455.34598475257 -0.000032165981 -1455.34598713435 -0.000002381777 -1455.34598720871 -0.000000074360 -1455.34598723063 -0.000000021915 -1455.34598723143 -0.000000000808 -1455.34598723164 -0.000000000209 -1455.34598723164 0.000000000001 -1455.34598723165 -0.000000000005 -1455.34598723 11 1.450149147414e+03 -5.647016347784e+03 1.633911760443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890062. IVT= 116136 IEndB= 116136 NGot= 4160749568 MDV= 4033727087 LenX= 4033727087 LenY= 4033694962 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97487 1.00976 1.09240 0.92368 1.80383 1.78133 1.80226 0.22693 0.22901 0.22777 0.94019 0.65053 0.91252 0.95161 0.55427 0.97030 0.74384 1.22400 0.97487 1.00976 1.09240 0.92368 1.80383 1.78133 1.80226 0.22693 0.22901 0.22777 0.94019 0.65053 0.91252 0.95160 0.55427 0.97030 1.13237 0.85926 0.95489 0.90239 0.98220 1.18150 1.26227 0.18058 0.34266 0.45687 1.17427 0.81386 0.74643 0.43082 0.89631 0.89536 0.83657 -0.17150 -0.20971 0.22420 1.17427 0.81386 0.74643 0.43082 0.89631 0.89536 0.83657 -0.17149 -0.20971 0.22420 1.17442 0.81377 0.77248 0.35730 0.85447 0.85330 0.83575 -0.05802 0.02191 0.20715 1.17442 0.81377 0.77248 0.35730 0.85448 0.85329 0.83575 -0.05802 0.02191 0.20715 1.17447 0.81386 0.73612 0.77260 0.94303 0.76155 0.83009 0.07078 -0.03747 0.25123 1.17447 0.81386 0.73612 0.77260 0.94303 0.76155 0.83009 0.07078 -0.03747 0.25123 1.17431 0.81414 0.74762 0.55025 0.90083 0.95268 0.78922 0.05488 0.14529 0.23972 1.17431 0.81414 0.74762 0.55025 0.90083 0.95268 0.78922 0.05488 0.14529 0.23972 1.17437 0.81407 0.75167 0.52703 0.90875 0.92817 0.78221 0.05682 0.07440 0.23590 1.17437 0.81407 0.75167 0.52703 0.90875 0.92817 0.78221 0.05682 0.07440 0.23590 1.17441 0.81415 0.75623 0.53666 0.94247 0.90734 0.75329 0.12047 -0.03901 0.24225 1.17441 0.81415 0.75623 0.53666 0.94247 0.90734 0.75329 0.12047 -0.03901 0.24225 0.51035 0.22431 0.51035 0.22431 0.51087 0.23226 0.51087 0.23226 0.51402 0.24556 0.51402 0.24556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O C C C C C C C C C C C C H H H H H H -0.019121 -0.019122 -0.254983 0.363386 0.363386 0.167459 0.167460 -0.316252 -0.316251 -0.368949 -0.368949 -0.253400 -0.253399 -0.208265 -0.208265 0.265344 0.265344 0.256870 0.256870 0.240418 0.240418 0.00000 -8.11205332e-06 -9.72098363e-01 2.96308897e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.4708 0.0001 2.4708 -78.8086 -100.7423 -103.7585 -0.0002 -0.0019 -0.0001 15.6278 -6.3058 -9.3220 -0.0002 -0.0019 -0.0001 -0.0020 -140.4215 0.0060 -0.0004 -58.8067 0.0024 -0.0005 -39.5841 0.0026 0.0025 -2440.4152 -1943.5974 -112.6946 0.0009 -0.0730 0.0022 0.0223 -0.0350 0.0251 -753.1875 -555.5330 -363.2866 0.0053 -0.0230 0.0013 0 -1455.3459872 1.978E-9 2.116E-4 11.618913,-4.688221,-6.9306921,-0.0001254,-0.0014223,-0.0000441 C01 [X(C12H6Cl2O1)] -0.0000081 -0.9720984 0.0000296 @ 0.000005886 0.000235998 -0.000003229 -0.000006224 0.000235212 0.000002985 0.000000532 0.000229648 -0.000000215 -0.000947725 -0.000208290 0.000002162 0.000947450 -0.000207218 -0.000003301 -0.000097887 -0.000060711 -0.000003773 0.000096853 -0.000061823 0.000004301 -0.000113186 -0.000020277 0.000005053 0.000114377 -0.000019878 -0.000003696 0.000128386 -0.000029236 0.000002535 -0.000128623 -0.000027555 -0.000002370 0.000094149 0.000476208 -0.000000474 -0.000095468 0.000476806 0.000000200 0.000043640 -0.000290140 -0.000000862 -0.000042193 -0.000291938 0.000001635 0.000029631 -0.000022076 -0.000000969 -0.000029700 -0.000022020 0.000000569 -0.000004430 -0.000093252 -0.000000584 0.000004850 -0.000093394 0.000000168 -0.000001861 -0.000103224 0.000000401 0.000001543 -0.000102840 -0.000000538 231.03379999999987 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:21ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000051120 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H6Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:21ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18099.inp" -scrdir="/scratch/" chk=000051120-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 000051120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000948 0.000212 0.001596 0.000711 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -2.568262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.6094188744 178 408 178 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:21ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249288 0.000000 5.214399 5.214399 0.000000 2.860847 3.604914 2.353574 0.000000 3.604916 2.860847 2.353573 1.480623 0.000000 4.136283 4.941296 1.408946 1.437486 2.322984 0.000000 4.941298 4.136283 1.408946 2.322984 1.437485 2.248979 0.000000 1.815431 3.894658 3.642087 1.421605 2.725988 2.406611 3.742903 0.000000 3.894662 1.815433 3.642086 2.725989 1.421606 3.742904 2.406610 3.653903 0.000000 4.669390 6.133142 2.459089 2.528469 3.687602 1.398448 3.591660 2.859728 5.095026 0.000000 6.133146 4.669393 2.459088 3.687604 2.528470 3.591660 1.398448 5.095026 2.859729 4.866369 0.000000 2.731698 5.292894 4.156597 2.466190 3.930319 2.751419 4.668583 1.410558 5.010143 2.452249 6.065851 0.000000 5.292897 2.731701 4.156595 3.930318 2.466190 4.668581 2.751417 5.010142 1.410557 6.065849 2.452250 6.325251 0.000000 4.079975 6.258933 3.707408 2.877276 4.306299 2.387919 4.614633 2.461875 5.603050 1.409394 5.977126 1.415925 6.771945 0.000000 6.258936 4.079978 3.707407 4.306300 2.877277 4.614633 2.387919 5.603049 2.461874 5.977126 1.409395 6.771946 1.415925 6.933227 0.000000 5.761776 7.089373 2.722138 3.503774 4.477810 2.170741 4.064592 3.951583 5.899210 1.092389 5.171587 3.458583 6.721160 2.200817 6.422470 0.000000 7.089375 5.761779 2.722136 4.477811 3.503775 4.064591 2.170742 5.899210 3.951584 5.171587 1.092389 6.721161 3.458585 6.422470 2.200819 5.250732 0.000000 2.793182 5.795943 5.249416 3.444856 4.859982 3.844777 5.712574 2.160685 5.802696 3.441492 7.104259 1.093369 7.169511 2.180199 7.732108 4.367034 7.794131 0.000000 5.795949 2.793188 5.249415 4.859983 3.444858 5.712574 3.844777 5.802696 2.160685 7.104259 3.441493 7.169513 1.093370 7.732109 2.180198 7.794132 4.367036 7.937463 0.000000 4.901061 7.304164 4.621863 3.971125 5.397685 3.392043 5.639757 3.444039 6.696578 2.176285 6.975928 2.172579 7.862338 1.094201 7.986337 2.550601 7.341829 2.500370 8.826161 0.000000 7.304168 4.901067 4.621861 5.397686 3.971127 5.639757 3.392043 6.696579 3.444040 6.975927 2.176284 7.862340 2.172582 7.986337 1.094202 7.341829 2.550601 8.826160 2.500371 9.026720 0.000000 C12H6Cl2O 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 0 231.03379999999987 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:21ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6567785 0.4743267 0.2754188 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= 6105 NPrTT= 30712 LenC2= 5489 LenP2D= 18312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1455.13455531772 -1455.15409861385 -0.019543296130 -1455.30018005699 -0.146081443141 -1455.28846312303 0.011716933960 -1455.34272380446 -0.054260681424 -1455.34563400054 -0.002910196083 -1455.34582527614 -0.000191275603 -1455.34585815757 -0.000032881429 -1455.34586337313 -0.000005215561 -1455.34598686407 -0.000123490939 -1455.34598673059 0.000000133485 -1455.34598682862 -0.000000098028 -1455.34598719095 -0.000000362335 -1455.34598723218 -0.000000041231 -1455.34598723250 -0.000000000317 -1455.34598723259 -0.000000000093 -1455.34598723260 -0.000000000008 -1455.34598723 17 1.450149149164e+03 -5.647016276270e+03 1.633911720999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780451. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 5.61D+02 1.56D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 1.09D+02 1.74D+00. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 1.50D+00 1.89D-01. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 2.39D-03 7.98D-03. 59 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 1.27D-06 1.48D-04. 16 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 1.25D-10 1.97D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 2.20D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.946 0.000 178.495 0.006 0.003 55.538 425.903 0.000 404.441 0.020 0.008 81.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020.900S 2017-05-16T06:07:21.000+02:00 -100.70666 -100.70666 -18.84071 -9.98704 -9.98703 -9.98426 -9.98424 -9.95414 -9.95399 -9.93196 -9.93195 -9.92907 -9.92907 -9.92730 -9.92729 -9.18592 -9.18590 -7.01191 -7.01190 -6.99801 -6.99801 -6.99719 -6.99717 -1.03529 -0.82624 -0.81773 -0.77431 -0.77105 -0.73847 -0.70030 -0.67530 -0.67453 -0.59961 -0.58804 -0.55585 -0.53751 -0.49270 -0.49003 -0.46294 -0.43631 -0.42507 -0.41996 -0.41751 -0.40623 -0.40446 -0.36973 -0.35493 -0.35435 -0.35355 -0.34790 -0.33740 -0.32248 -0.29934 -0.29038 -0.28947 -0.27273 -0.25081 -0.23944 -0.21858 -0.21531 -0.08553 -0.05543 -0.04414 -0.02526 -0.02237 -0.01899 0.06303 0.06907 0.09095 0.10903 0.11259 0.12347 0.12494 0.13297 0.13944 0.16078 0.16763 0.17634 0.18223 0.20311 0.22944 0.23209 0.24003 0.24296 0.24375 0.25272 0.26876 0.29575 0.30809 0.30978 0.31158 0.32274 0.32972 0.33143 0.33370 0.35079 0.36295 0.36304 0.36491 0.37071 0.38443 0.38878 0.39128 0.39419 0.41374 0.42528 0.43142 0.43278 0.46392 0.46412 0.49402 0.49515 0.50898 0.53731 0.55105 0.56978 0.57239 0.58019 0.58151 0.60689 0.61263 0.63265 0.65225 0.65629 0.70156 0.71713 0.72594 0.73563 0.74373 0.75387 0.78816 0.80885 0.83064 0.86624 0.89797 0.92178 0.92583 0.92731 0.97383 0.97680 1.01063 1.01973 1.08148 1.10069 1.11795 1.12708 1.14667 1.16927 1.17637 1.23237 1.23554 1.27706 1.42169 1.43010 1.75993 5.85350 5.86098 5.89465 5.89823 5.92363 6.03495 8.80498 8.88177 22.22420 22.43253 22.51078 22.52552 22.54927 22.56309 22.61042 22.64410 22.64856 22.70648 22.75436 22.77220 41.52590 217.70763 217.79045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O C C C C C C C C C C C C H H H H H H -0.019122 -0.019123 -0.254983 0.363387 0.363385 0.167459 0.167460 -0.316252 -0.316250 -0.368949 -0.368950 -0.253400 -0.253399 -0.208265 -0.208265 0.265345 0.265345 0.256871 0.256870 0.240418 0.240418 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 Cl Cl O C C C C C C C C C C C C -0.019122 -0.019123 -0.254983 0.363387 0.363385 0.167459 0.167460 -0.316252 -0.316250 -0.103605 -0.103605 0.003470 0.003471 0.032153 0.032153 0.00000 1.30358349e-06 9.72101704e-01 3.00197703e-05 2.20945646e+02 3.86566404e-05 1.78495365e+02 6.09935243e-03 3.00427538e-03 5.55381003e+01 -8.3683 0.0013 0.0016 0.0022 5.0920 6.7257 32.0157 96.6968 164.6120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9887 96.6967 164.6120 168.8081 184.9035 199.7789 306.7793 307.3615 343.8672 367.7400 376.1578 465.9157 494.1580 533.5580 546.8948 554.7936 569.4780 570.9650 646.2923 678.6548 708.5613 751.8532 773.7163 781.2537 782.9987 877.4002 885.8288 888.3525 894.6863 964.4894 964.9052 981.0848 1059.5903 1075.3319 1113.9678 1133.1399 1154.6394 1193.9003 1224.7899 1234.8046 1247.8269 1374.5467 1380.4330 1406.2262 1425.0377 1443.4284 1470.2552 1559.2654 1577.0907 1604.2694 1635.7702 3154.4393 3154.5879 3174.1459 3174.2271 3187.6403 3187.8416 15.4660 5.4667 18.6019 17.4115 6.1064 4.2132 5.5531 6.5241 7.1704 8.3733 10.5408 8.8219 4.1223 4.9471 7.9511 5.8576 3.7259 5.5020 7.4008 8.6433 3.1475 2.3086 5.9594 1.5021 2.0689 9.6799 1.3639 1.3741 9.4513 1.3242 1.3204 7.5782 1.9647 1.6626 4.7032 1.9385 1.2864 1.6101 3.4203 2.1669 1.9789 5.3565 2.4290 3.4812 6.2864 2.6441 3.4304 6.9587 7.3472 8.3201 8.8490 1.0874 1.0875 1.0933 1.0934 1.0991 1.0992 0.0093 0.0301 0.2970 0.2923 0.1230 0.0991 0.3079 0.3631 0.4995 0.6672 0.8787 1.1283 0.5931 0.8298 1.4011 1.0623 0.7119 1.0568 1.8213 2.3455 0.9310 0.7689 2.1019 0.5402 0.7473 4.3905 0.6306 0.6389 4.4574 0.7258 0.7243 4.2976 1.2997 1.1327 3.4387 1.4665 1.0105 1.3522 3.0230 1.9467 1.8154 5.9628 2.7271 4.0560 7.5216 3.2457 4.3690 9.9682 10.7668 12.6163 13.9505 6.3752 6.3763 6.4900 6.4907 6.5802 6.5817 0.0000 2.9328 1.0485 0.6322 2.9487 0.0000 0.0000 0.0436 0.2385 6.7525 1.0975 5.7527 0.4936 0.0000 3.6782 3.0778 0.0000 1.0457 0.0545 4.8379 36.0724 0.0000 3.9054 141.8947 0.0001 86.0748 0.0000 1.0788 44.0263 0.0000 2.6461 0.0186 0.7912 15.0379 63.1127 18.6046 14.2877 32.7751 0.3639 52.9213 1.8760 38.9797 21.9488 11.4617 60.0094 6.4440 22.1548 6.8707 43.1729 46.5990 1.4792 6.3235 2.0488 4.5930 1.0133 9.3399 2.2984 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 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