Gaussian 09 GINC-KIMIK2020 CBGUSER 000247900 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 189.55479999999994 0 1 AuxInfo=1/0/N:13,8,10,11,7,6,9,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6;s7;s9s10;s2s3s4;s8;s6;s7;s4;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27405.inp" -scrdir="/scratch/" chk=000247900.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 13 9 8 12 12 5 12 16 6 7 9 14 10 15 13 17 18 11 11 19 20 21 22 23 1.7294 1.4772 1.3806 1.2114 1.4271 1.4026 1.0256 1.4111 1.4071 1.3932 1.0878 1.3948 1.096 1.5115 1.1037 1.1037 1.3952 1.3998 1.0917 1.0881 1.0973 1.0992 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 4 6 5 5 9 5 5 10 2 2 2 13 13 17 1 1 6 7 7 11 9 9 10 2 2 3 8 8 8 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 12 16 16 6 7 7 9 14 14 10 15 15 13 17 18 17 18 18 6 11 11 11 19 19 10 20 20 3 4 4 21 22 23 22 23 23 115.3117 124.7202 117.8288 117.451 117.0195 122.3254 120.6551 117.8212 121.6907 120.4881 119.4646 120.4208 120.1146 103.2151 107.5331 107.5344 113.8615 113.8615 110.2152 118.3903 118.8041 122.8056 121.0287 119.4301 119.5412 118.2248 120.8896 120.8856 123.8719 106.9395 129.1886 111.1315 111.5521 111.5523 107.8654 107.8656 106.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 2 17 17 17 18 18 18 1 1 6 6 7 7 19 19 2 2 2 2 2 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 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 12 12 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 13 17 18 3 4 6 7 6 7 2 3 2 3 9 14 9 14 10 15 10 15 1 11 1 11 11 19 11 19 21 22 23 21 22 23 21 22 23 10 20 10 20 9 20 9 20 179.9909 -59.3476 59.3288 -0.0038 179.998 -179.9868 0.0153 0.007 -179.9909 179.9915 -0.0065 -0.0023 179.9996 -179.9967 0.0026 0.0012 -179.9995 179.9971 -0.0031 -0.0007 179.9991 179.9991 -0.0011 -0.0002 179.9996 0.0001 -179.9991 -179.9997 0.0011 -179.9986 -59.5825 59.585 63.7542 -175.8298 -56.6623 -63.7498 56.6662 175.8337 -179.9997 -0.0005 0.0004 179.9997 0.0001 -179.9992 179.9993 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4651 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.84D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00670 0.01334 0.01491 0.01657 0.01754 0.01784 0.01948 0.01989 0.02055 0.02076 0.02111 0.02117 0.02133 0.02146 0.02166 0.05432 0.05576 0.05794 0.05855 0.11118 0.13472 0.14888 0.15619 0.16000 0.16000 0.16000 0.16000 0.16009 0.16144 0.16822 0.21818 0.22313 0.23046 0.23523 0.24318 0.24967 0.25017 0.27723 0.28504 0.31459 0.33254 0.33272 0.33316 0.33766 0.33950 0.34016 0.34505 0.34621 0.35034 0.35274 0.37762 0.41153 0.41665 0.43272 0.43570 0.44588 0.45416 0.45980 0.48216 0.50585 0.54847 0.89799 RFO step: Lambda=-1.46179128D-06. 1 2 3 0.00139283 0.00000159 0.00000000 0.00000064 0.00000012 0.00000012 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 3.45006 2.82010 2.65807 2.37363 2.68081 2.62364 1.93215 2.68701 2.68503 2.65208 2.07005 2.66556 2.06229 2.88220 2.08819 2.08818 2.66003 2.67201 2.06970 2.06550 2.08854 2.08492 2.08492 2.01038 2.22812 2.05354 2.00152 2.04236 2.14708 2.09375 2.07614 2.10923 2.09782 2.07909 2.08807 2.11602 1.86241 1.89192 1.89193 1.96334 1.96334 1.88849 2.06532 2.07972 2.13815 2.12694 2.07898 2.07726 2.05230 2.11038 2.12051 2.17264 1.87876 2.23178 1.91314 1.93715 1.93714 1.89049 1.89049 1.89420 -3.14145 -1.02291 1.02318 -0.00019 -3.14132 -3.14152 0.00010 0.00005 -3.14152 3.14134 0.00023 -0.00023 -3.14133 -3.14156 0.00003 0.00001 -3.14159 3.14157 -0.00003 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 -1.05403 1.05402 1.06905 -3.12657 -1.01852 -1.06904 1.01853 3.12658 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00018 -0.00024 -0.00037 -0.00054 0.00016 -0.00001 -0.00005 0.00007 0.00000 0.00014 -0.00007 -0.00002 0.00001 -0.00013 0.00001 0.00001 -0.00007 0.00025 0.00000 -0.00003 -0.00003 0.00005 0.00005 0.00002 -0.00009 -0.00002 0.00010 -0.00001 -0.00004 0.00005 -0.00013 0.00009 0.00005 0.00006 -0.00004 -0.00002 -0.00014 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00005 -0.00007 0.00013 -0.00005 0.00000 0.00005 -0.00006 0.00003 0.00002 0.00021 -0.00026 0.00005 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00009 0.00005 -0.00002 0.00000 0.00006 -0.00005 -0.00005 -0.00009 -0.00008 0.00003 0.00002 -0.00002 -0.00002 -0.00010 0.00006 -0.00001 -0.00006 0.00001 -0.00004 -0.00005 0.00033 -0.00022 0.00005 0.00018 0.00017 -0.00020 0.00003 -0.00016 0.00009 0.00006 0.00005 -0.00005 0.00001 0.00012 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00008 -0.00010 0.00018 -0.00003 -0.00002 0.00005 -0.00008 0.00004 0.00003 -0.00002 0.00011 -0.00009 0.00022 -0.00002 -0.00002 -0.00005 -0.00005 -0.00009 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 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 0.00007 -0.00007 -0.00004 0.00003 -0.00012 0.00004 0.00012 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 -0.00071 -0.00081 -0.00057 0.00051 0.00001 -0.00013 0.00019 0.00002 0.00029 -0.00024 -0.00008 0.00000 -0.00044 0.00003 0.00003 -0.00021 0.00059 0.00000 -0.00012 -0.00010 0.00015 0.00015 0.00018 -0.00018 -0.00032 0.00050 -0.00013 -0.00003 0.00016 -0.00064 0.00045 0.00019 0.00030 -0.00021 -0.00009 -0.00074 -0.00003 -0.00007 0.00020 0.00020 0.00040 -0.00030 -0.00040 0.00070 -0.00023 -0.00005 0.00028 -0.00029 0.00016 0.00013 0.00072 -0.00106 0.00035 0.00027 0.00011 0.00011 -0.00006 -0.00005 -0.00039 0.00006 -0.00014 0.00028 0.00089 -0.00109 -0.00007 -0.00010 0.00006 0.00003 0.00118 -0.00089 0.00106 -0.00101 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00020 -0.00015 0.00042 0.00059 0.00024 -0.00042 -0.00024 -0.00059 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00077 -0.00066 -0.00082 -0.00066 0.00056 -0.00001 -0.00013 0.00025 -0.00003 0.00024 -0.00033 -0.00016 0.00003 -0.00042 0.00002 0.00002 -0.00031 0.00065 -0.00001 -0.00019 -0.00009 0.00011 0.00011 0.00051 -0.00040 -0.00027 0.00067 0.00004 -0.00023 0.00019 -0.00079 0.00054 0.00025 0.00035 -0.00026 -0.00009 -0.00062 -0.00004 -0.00008 0.00016 0.00016 0.00038 -0.00039 -0.00050 0.00088 -0.00026 -0.00007 0.00033 -0.00037 0.00021 0.00016 0.00070 -0.00095 0.00025 0.00049 0.00009 0.00009 -0.00010 -0.00010 -0.00049 0.00007 -0.00011 0.00028 0.00087 -0.00106 -0.00007 -0.00010 0.00006 0.00003 0.00115 -0.00086 0.00103 -0.00098 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00027 -0.00023 0.00038 0.00062 0.00013 -0.00037 -0.00013 -0.00062 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 3.45082 2.81944 2.65725 2.37297 2.68137 2.62364 1.93202 2.68726 2.68500 2.65231 2.06972 2.66540 2.06232 2.88178 2.08820 2.08820 2.65973 2.67266 2.06969 2.06532 2.08845 2.08503 2.08502 2.01088 2.22772 2.05327 2.00220 2.04239 2.14685 2.09394 2.07535 2.10977 2.09807 2.07944 2.08781 2.11594 1.86179 1.89188 1.89186 1.96350 1.96351 1.88887 2.06493 2.07922 2.13903 2.12668 2.07891 2.07759 2.05193 2.11059 2.12067 2.17333 1.87781 2.23204 1.91363 1.93724 1.93723 1.89039 1.89039 1.89371 -3.14138 -1.02302 1.02345 0.00067 3.14081 -3.14158 0.00000 0.00011 -3.14150 -3.14070 -0.00063 0.00080 3.14087 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14158 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 -3.14158 -1.05376 1.05379 1.06942 -3.12595 -1.01840 -1.06941 1.01841 3.12595 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000092 0.005909 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336976e-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 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 13 9 8 12 12 5 12 16 6 7 9 14 10 15 13 17 18 11 11 19 20 21 22 23 1.8257 1.4923 1.4066 1.2561 1.4186 1.3884 1.0225 1.4219 1.4209 1.4034 1.0954 1.4106 1.0913 1.5252 1.105 1.105 1.4076 1.414 1.0952 1.093 1.1052 1.1033 1.1033 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 5 5 12 4 4 6 5 5 9 5 5 10 2 2 2 13 13 17 1 1 6 7 7 11 9 9 10 2 2 3 8 8 8 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 12 16 16 6 7 7 9 14 14 10 15 15 13 17 18 17 18 18 6 11 11 11 19 19 10 20 20 3 4 4 21 22 23 22 23 23 115.186 127.6619 117.6592 114.6789 117.0184 123.0186 119.963 118.9541 120.8498 120.1961 119.1231 119.6376 121.2393 106.7083 108.3991 108.3998 112.491 112.4912 108.2025 118.3341 119.159 122.5069 121.8649 119.1167 119.0184 117.588 120.916 121.496 124.4829 107.6452 127.8719 109.6149 110.9903 110.9898 108.3171 108.3171 108.5297 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0003|-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 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 12 12 12 8 8 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 2 17 17 17 18 18 18 1 1 6 6 7 7 19 2 2 2 2 2 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 8 8 8 8 8 9 9 9 9 10 10 10 8 8 8 12 12 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 13 17 18 3 4 6 7 6 7 2 3 2 3 9 14 9 14 10 15 10 15 1 11 1 11 11 19 11 19 21 22 23 21 22 23 21 22 23 10 20 10 20 9 20 9 -179.9921 -58.6084 58.6236 -0.0111 180.0157 -179.9956 0.0057 0.0028 -179.9959 -180.0146 0.0134 -0.0131 180.0149 180.0016 0.0016 0.0004 -179.9997 -180.0015 -0.0015 -0.0002 179.9998 -180.0002 -0.0003 -0.0002 -180.0002 0.0 180.0002 -180.0 0.0001 -180.0003 -60.3912 60.3909 61.2518 -179.1391 -58.357 -61.2515 58.3576 179.1397 180.0 0.0 0.0 180.0 0.0001 -179.9999 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.13560 -0.02158 0.15942 0.12450 -0.00170 0.10799 0.00114 0.07286 0.02435 0.10254 -0.00134 -0.00001 0.00166 -0.01246 -0.02238 -0.01414 -0.09403 0.00466 0.00608 -0.14396 -0.01477 -0.00624 0.00056 -0.00602 0.00143 -0.00506 -0.00263 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22405 0.97427 1.01008 1.08602 0.92704 1.79265 1.79404 1.80236 0.22765 0.22756 0.22766 0.80040 0.81778 0.91529 0.72806 0.75772 0.96828 1.13234 0.85934 0.94752 0.88332 0.97698 1.17778 1.28606 0.15745 0.39179 0.48067 1.13243 0.85926 0.97089 0.83355 1.29598 1.05966 1.06647 0.42199 0.20586 0.39308 1.15909 0.83119 0.81813 0.74952 0.95538 0.98189 1.19160 0.13078 0.18777 0.48533 1.17440 0.81409 0.76893 0.28669 0.82005 0.94986 0.80362 -0.10086 -0.23677 0.19883 1.17427 0.81408 0.74358 0.53414 0.90268 0.93417 0.82076 0.07317 0.20513 0.24880 1.17430 0.81411 0.74896 0.54618 0.95153 0.91547 0.78173 0.08031 0.11962 0.23877 1.17444 0.81420 0.75298 0.59787 0.70157 0.89897 0.98125 0.01764 0.08117 0.20343 1.17439 0.81396 0.75714 0.58774 0.87164 0.88878 0.83458 -0.05279 -0.04093 0.24984 1.17440 0.81409 0.75713 0.52051 0.92304 0.94588 0.74761 -0.06100 0.12947 0.24115 1.17433 0.81411 0.75060 0.50783 0.95027 0.89638 0.79293 0.17640 -0.04273 0.23429 1.17442 0.81430 0.80004 0.11567 0.84333 0.86773 0.79668 0.08897 0.08881 0.14876 1.17419 0.81434 0.72706 0.67509 0.90507 0.88999 0.93793 0.17374 0.15750 0.22731 0.51467 0.22907 0.50395 0.19162 0.48753 0.18070 0.51388 0.25588 0.51388 0.25587 0.51670 0.24867 0.51432 0.22875 0.51056 0.27461 0.51021 0.25748 0.51021 0.25748 -2.5287 -0.9457 0.0005 2.6998 -74.7343 -81.0386 -85.3526 8.2555 -0.0018 -0.0009 5.6409 -0.6635 -4.9774 8.2555 -0.0018 -0.0009 -145.7144 33.2100 0.0089 -9.0969 36.9667 -0.0073 -30.6008 11.3495 0.0059 -0.0072 -4562.2765 -719.7035 -100.2079 224.6844 -0.0809 166.4095 0.0637 -0.0720 0.0821 -953.3887 -849.4051 -148.2109 0.0255 -0.0420 36.9208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.55479999999994 AuxInfo=1/0/N:13,8,10,11,7,6,9,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6;s7;s9s10;s2s3s4;s8;s6;s7;s4;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.369606 0.000000 7.133493 2.357279 0.000000 5.196939 2.256101 2.376222 0.000000 4.108573 3.641302 3.029106 1.418624 0.000000 2.781158 4.634817 4.425635 2.422188 1.421905 0.000000 4.636586 4.400351 2.949892 2.495604 1.420857 2.461445 0.000000 8.814633 1.492330 2.770775 3.634777 4.938141 6.053068 5.442753 0.000000 1.825691 5.958898 5.402450 3.707864 2.433824 1.403418 2.810947 7.330546 0.000000 4.101541 5.789835 4.310844 3.763158 2.441171 2.817511 1.410551 6.853082 2.413341 0.000000 2.796222 6.479246 5.395649 4.266060 2.848808 2.464602 2.468763 7.710637 1.407629 1.413966 0.000000 6.532888 1.406590 1.256070 1.388372 2.519305 3.752564 3.042561 2.447882 4.944377 4.448454 5.262778 0.000000 9.665931 2.421160 4.262285 4.665304 6.061506 6.991747 6.766800 1.525193 8.347039 8.170929 8.900210 3.724359 0.000000 2.897090 4.609036 4.939968 2.647892 2.195266 1.095423 3.459565 6.092469 2.171629 3.912838 3.449934 4.034437 6.815511 0.000000 5.727853 4.158434 2.231469 2.744151 2.177933 3.447712 1.091316 4.944976 3.902246 2.185701 3.459539 2.752853 6.378531 4.360155 0.000000 5.174293 2.279077 3.221489 1.022450 2.098702 2.564744 3.393067 3.770286 3.962924 4.539664 4.797301 2.039213 4.492015 2.342870 3.754350 0.000000 9.094531 2.118753 2.709256 3.957348 5.142504 6.334630 5.473753 1.105020 7.543229 6.858478 7.805656 2.698398 2.199255 6.476195 4.868312 4.235735 0.000000 9.094179 2.118762 2.709339 3.957261 5.142340 6.334364 5.473662 1.105020 7.542946 6.858335 7.805425 2.698521 2.199257 6.475891 4.868341 4.235608 1.790253 0.000000 4.964087 6.518108 4.740969 4.655076 3.431426 3.912751 2.166256 7.433749 3.407145 1.095240 2.168249 5.127442 8.831545 5.008070 2.509568 5.508794 7.348973 7.348877 0.000000 2.933177 7.570705 6.411552 5.358791 3.941801 3.452050 3.462336 8.788675 2.181071 2.192905 1.093016 6.341363 9.991370 4.346368 4.368691 5.869011 8.860092 8.859847 2.516422 0.000000 10.721655 3.392587 4.898982 5.647547 7.014690 8.017543 7.600606 2.163198 9.351335 9.011149 9.827757 4.580674 1.105206 7.890380 7.099981 5.555495 2.545814 2.545814 9.594753 10.912970 0.000000 9.567977 2.677511 4.687769 4.768649 6.165459 6.977028 6.981252 2.179222 8.348650 8.359680 8.993534 4.008340 1.103292 6.704017 6.690480 4.461175 3.113963 2.547586 9.077958 10.081647 1.790298 0.000000 9.568310 2.677501 4.687712 4.768718 6.165592 6.977267 6.981317 2.179217 8.348903 8.359791 8.993729 4.008252 1.103291 6.704311 6.690451 4.461295 2.547573 3.113960 9.078028 10.081857 1.790297 1.791139 0.000000 1.8304992 0.2542789 0.2239040 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= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4624 LenP2D= 15427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.53D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 149 149 149 149 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.13850447786 -1013.10292511041 0.035579367450 -1013.34075480837 -0.237829697962 -1013.31666047827 0.024094330106 -1013.41566099439 -0.099000516122 -1013.43978318214 -0.024122187752 -1013.44041166552 -0.000628483375 -1013.44049855160 -0.000086886085 -1013.44050288625 -0.000004334655 -1013.44045512764 0.000047758615 -1013.44045491721 0.000000210431 -1013.44045531844 -0.000000401229 -1013.44045538643 -0.000000067996 -1013.44045539421 -0.000000007774 -1013.44045539480 -0.000000000591 -1013.44045539483 -0.000000000029 -1013.44045539481 0.000000000012 -1013.44045539 17 1.010121024852e+03 -4.032272761172e+03 1.185109831493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.94876469e-01 -3.72072936e-01 2.15374821e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.032829583 -0.030802336 0.000006544 -0.002901174 -0.013345363 0.000006518 0.000342615 0.064956404 -0.000024311 0.005111825 0.010222700 -0.000006139 -0.015859276 -0.010471547 0.000006717 -0.004030282 0.003854566 0.000000583 -0.011379163 0.012907833 -0.000002865 0.003230899 -0.003705471 0.000001182 -0.015704741 0.013605613 -0.000003928 0.004149722 0.006803060 -0.000002253 0.006518507 0.006964082 -0.000001061 0.014518972 -0.063482387 0.000023270 -0.009701203 -0.003744501 -0.000000966 -0.001429687 -0.004525963 0.000001238 0.002062010 -0.003857332 0.000001392 -0.002588196 0.004985680 -0.000003256 -0.003590718 0.002195796 -0.001176220 -0.003589620 0.002194957 0.001174805 0.000553449 0.002112760 -0.000001055 0.003808206 -0.000020299 -0.000000319 -0.004800157 0.002356294 -0.000000928 0.001224850 0.000397378 -0.003767984 0.001223580 0.000398077 0.003769039 0.064956404 0.013406616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.45071876906 -1013.45075029666 -0.000031527602 -1013.45074810353 0.000002193128 -1013.45075077605 -0.000002672512 -1013.45075082389 -0.000000047844 -1013.45075084251 -0.000000018621 -1013.45075084556 -0.000000003044 -1013.45075084569 -0.000000000138 -1013.45075084569 0.000000000001 -1013.45075084571 -0.000000000021 -1013.45075085 10 1.009505133783e+03 -4.006451043237e+03 1.172543944285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01261 0.09275 0.02528 0.09319 -0.00109 0.00118 0.00159 -0.01025 -0.02213 -0.01545 -0.08834 0.00436 0.00562 -0.13574 -0.01426 -0.00492 -0.00011 -0.00546 0.00012 -0.00332 -0.00214 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97458 1.01041 1.08742 0.93028 1.79245 1.79260 1.80251 0.22810 0.22810 0.22791 0.79237 0.79409 0.91402 0.76823 0.77219 0.98374 1.13239 0.85933 0.94856 0.89502 0.96911 1.16311 1.28709 0.17610 0.39673 0.48384 1.13252 0.85919 0.97393 0.85541 1.29304 1.02561 1.06542 0.43565 0.22235 0.40607 1.15907 0.83119 0.82009 0.73841 0.96054 0.99115 1.18723 0.11401 0.18810 0.47640 1.17441 0.81412 0.76808 0.29544 0.81586 0.94612 0.80483 -0.09755 -0.23026 0.20067 1.17429 0.81410 0.74429 0.54628 0.89669 0.93087 0.81554 0.06240 0.19887 0.25155 1.17433 0.81412 0.75039 0.55274 0.94420 0.91173 0.77546 0.08621 0.12265 0.23880 1.17445 0.81423 0.75100 0.59998 0.69321 0.89785 0.98085 0.01618 0.08904 0.19838 1.17451 0.81398 0.75300 0.62641 0.84954 0.85524 0.82517 -0.05585 -0.04834 0.24820 1.17442 0.81412 0.75737 0.52805 0.91376 0.94074 0.74647 -0.05966 0.12577 0.24488 1.17436 0.81414 0.75165 0.52509 0.94822 0.88806 0.78639 0.17007 -0.03694 0.23714 1.17450 0.81433 0.80050 0.14002 0.83058 0.85303 0.78749 0.09298 0.08213 0.15830 1.17422 0.81436 0.72611 0.68245 0.89398 0.89081 0.93607 0.16509 0.15919 0.22990 0.51107 0.23637 0.50569 0.18918 0.48937 0.17655 0.51325 0.25631 0.51325 0.25631 0.51448 0.25262 0.51117 0.23125 0.50701 0.27847 0.50873 0.26113 0.50873 0.26113 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 Cl O O N C C C C C C C C C H H H H H H H H H H -0.066839 -0.311286 -0.269185 -0.466196 0.508262 -0.434867 -0.370643 -0.215161 -0.041865 -0.185908 -0.258184 0.266125 -0.672187 0.252566 0.305131 0.334076 0.230442 0.230443 0.232897 0.257578 0.214528 0.230137 0.230137 0.00000 -1.03080891e+00 -3.33099368e-01 1.25624385e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6201 -0.8467 0.0003 2.7535 -74.6042 -82.0865 -85.7724 9.8911 -0.0009 -0.0008 6.2169 -1.2655 -4.9514 9.8911 -0.0009 -0.0008 -161.0653 37.0622 0.0075 -9.6898 41.1386 -0.0125 -32.6741 11.8287 0.0036 -0.0073 -4660.1796 -766.4101 -101.0556 253.8076 -0.0308 178.1867 0.0489 -0.0374 0.0620 -992.9202 -876.4006 -156.1563 0.0175 -0.0264 40.7311 0 -1013.4507508 4.151E-9 1.594E-4 4.6220764,-0.9408487,-3.6812278,7.3537809,-0.0006577,-0.0006184 C01 [X(C9H10Cl1N1O2)] -1.0308089 -0.3330994 0.0001256 @ 0.000127751 -0.000124367 -0.000000013 0.000152007 0.000157084 0.000015508 0.000105373 -0.000531027 0.000024143 -0.000328968 -0.000262664 0.000014365 0.000165865 0.000192689 0.000004622 -0.000150950 -0.000360792 0.000000166 0.000044577 -0.000047812 0.000000070 0.000050193 -0.000067295 0.000004753 -0.000120028 0.000377880 -0.000000891 -0.000186070 0.000211782 -0.000000287 0.000297382 -0.000269486 0.000000139 -0.000382477 0.000587817 -0.000061859 0.000117857 0.000202730 0.000000231 0.000033109 0.000061290 0.000000407 -0.000009142 -0.000002030 -0.000000138 0.000069920 0.000043215 0.000000180 0.000021042 -0.000012295 0.000026653 0.000023277 -0.000013086 -0.000027952 -0.000020834 0.000003877 -0.000000053 -0.000032007 -0.000010794 0.000000062 0.000022810 -0.000026747 -0.000000180 -0.000000376 -0.000055029 -0.000025190 -0.000000311 -0.000054941 0.000025263 189.55479999999994 AuxInfo=1/0/N:13,8,10,11,7,6,9,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6;s7;s9s10;s2s3s4;s8;s6;s7;s4;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247900 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.55479999999994 0 1 AuxInfo=1/0/N:13,8,10,11,7,6,9,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6;s7;s9s10;s2s3s4;s8;s6;s7;s4;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27833.inp" -scrdir="/scratch/" chk=000247900-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 000247900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000602 0.000168 0.010624 0.003185 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.630755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.9512115785 158 364 158 52 52 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 23 23 23 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 0 189.55479999999994 AuxInfo=1/0/N:13,8,10,11,7,6,9,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6;s7;s9s10;s2s3s4;s8;s6;s7;s4;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.369607 0.000000 7.133492 2.357279 0.000000 5.196938 2.256101 2.376222 0.000000 4.108572 3.641303 3.029107 1.418624 0.000000 2.781157 4.634817 4.425635 2.422188 1.421904 0.000000 4.636586 4.400350 2.949891 2.495603 1.420856 2.461445 0.000000 8.814633 1.492330 2.770775 3.634777 4.938141 6.053068 5.442753 0.000000 1.825691 5.958899 5.402449 3.707863 2.433823 1.403418 2.810947 7.330546 0.000000 4.101541 5.789836 4.310844 3.763158 2.441171 2.817512 1.410552 6.853083 2.413341 0.000000 2.796222 6.479247 5.395649 4.266060 2.848808 2.464603 2.468764 7.710637 1.407628 1.413966 0.000000 6.532888 1.406590 1.256070 1.388372 2.519306 3.752564 3.042561 2.447881 4.944377 4.448455 5.262779 0.000000 9.665931 2.421160 4.262285 4.665305 6.061506 6.991747 6.766800 1.525193 8.347039 8.170929 8.900211 3.724359 0.000000 2.897089 4.609037 4.939967 2.647892 2.195265 1.095422 3.459565 6.092469 2.171629 3.912837 3.449933 4.034438 6.815512 0.000000 5.727853 4.158434 2.231468 2.744151 2.177934 3.447712 1.091317 4.944976 3.902246 2.185702 3.459540 2.752853 6.378531 4.360155 0.000000 5.174292 2.279078 3.221489 1.022450 2.098702 2.564743 3.393066 3.770287 3.962924 4.539664 4.797301 2.039214 4.492015 2.342870 3.754350 0.000000 9.094531 2.118753 2.709257 3.957348 5.142505 6.334630 5.473752 1.105020 7.543229 6.858478 7.805657 2.698398 2.199255 6.476196 4.868312 4.235735 0.000000 9.094179 2.118761 2.709340 3.957261 5.142341 6.334365 5.473662 1.105019 7.542946 6.858336 7.805426 2.698521 2.199256 6.475891 4.868342 4.235609 1.790252 0.000000 4.964087 6.518108 4.740968 4.655075 3.431425 3.912751 2.166256 7.433749 3.407145 1.095239 2.168249 5.127442 8.831545 5.008070 2.509568 5.508793 7.348973 7.348877 0.000000 2.933177 7.570705 6.411551 5.358791 3.941800 3.452051 3.462336 8.788675 2.181071 2.192904 1.093016 6.341363 9.991370 4.346367 4.368691 5.869011 8.860092 8.859847 2.516421 0.000000 10.721655 3.392587 4.898983 5.647547 7.014691 8.017543 7.600606 2.163199 9.351335 9.011150 9.827758 4.580674 1.105205 7.890380 7.099981 5.555495 2.545814 2.545814 9.594753 10.912969 0.000000 9.567976 2.677510 4.687769 4.768649 6.165459 6.977027 6.981251 2.179222 8.348649 8.359680 8.993533 4.008340 1.103292 6.704017 6.690480 4.461175 3.113963 2.547586 9.077957 10.081646 1.790298 0.000000 9.568310 2.677501 4.687713 4.768718 6.165593 6.977267 6.981316 2.179217 8.348903 8.359791 8.993730 4.008252 1.103292 6.704311 6.690451 4.461295 2.547573 3.113959 9.078028 10.081857 1.790297 1.791140 0.000000 C9H10ClNO2 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 0 189.55479999999994 AuxInfo=1/0/N:13,8,10,11,7,6,9,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6;s7;s9s10;s2s3s4;s8;s6;s7;s4;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8304993 0.2542789 0.2239040 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4624 LenP2D= 15427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.53D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 149 149 150 150 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.15693051450 -1013.06419641446 0.092734100038 -1013.33079429741 -0.266597882952 -1013.32277520546 0.008019091952 -1013.40939354400 -0.086618338541 -1013.44993164500 -0.040538100993 -1013.45058161779 -0.000649972792 -1013.45073580471 -0.000154186920 -1013.45074214646 -0.000006341756 -1013.45073203786 0.000010108608 -1013.45073083307 0.000001204789 -1013.45073231545 -0.000001482381 -1013.45073228903 0.000000026417 -1013.45073233428 -0.000000045249 -1013.45073233658 -0.000000002304 -1013.45073233669 -0.000000000108 -1013.45073233671 -0.000000000020 -1013.45073233672 -0.000000000011 -1013.45073234 18 1.009505474505e+03 -4.006451855616e+03 1.172544437196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=80912384. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 3.41D+02 1.32D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 8.71D+01 2.50D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 5.95D-01 1.03D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 3.77D-04 2.26D-03. 55 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 8.11D-08 3.77D-05. 9 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 3.69D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 9.83D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.333 2.994 123.194 0.001 0.014 57.054 309.771 16.271 256.288 0.000 0.043 84.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.700S 2018-01-28T07:05:47.000+01:00 -100.70462 -18.80884 -18.76047 -14.05763 -10.05917 -9.97401 -9.97287 -9.96279 -9.92689 -9.92140 -9.91916 -9.91155 -9.90127 -9.18367 -7.00943 -6.99569 -6.99538 -1.01841 -0.93736 -0.88480 -0.81048 -0.76184 -0.71508 -0.69088 -0.67278 -0.61020 -0.57457 -0.56247 -0.52185 -0.50971 -0.47955 -0.45449 -0.44405 -0.42201 -0.40485 -0.40255 -0.39987 -0.38728 -0.36673 -0.35947 -0.35584 -0.34124 -0.33068 -0.32656 -0.31459 -0.30655 -0.27440 -0.27115 -0.25941 -0.23867 -0.22879 -0.20727 -0.05653 -0.05042 -0.01858 -0.00410 0.04251 0.05837 0.08353 0.09125 0.10022 0.10859 0.13034 0.13634 0.14372 0.15608 0.15793 0.15915 0.18252 0.18414 0.18777 0.19730 0.20938 0.23695 0.24746 0.25549 0.26473 0.26672 0.26984 0.27309 0.29019 0.29986 0.31149 0.31331 0.31907 0.32182 0.34741 0.35692 0.36001 0.37394 0.39056 0.39522 0.39822 0.40818 0.41440 0.42601 0.43741 0.46542 0.46639 0.49888 0.50854 0.53540 0.55846 0.56711 0.60003 0.60981 0.61675 0.64088 0.66842 0.68522 0.69705 0.72173 0.76089 0.77016 0.80501 0.81716 0.81903 0.83175 0.85972 0.87649 0.89848 0.92297 0.95539 0.95985 0.99480 1.01790 1.03253 1.05904 1.07211 1.07438 1.08151 1.12147 1.17500 1.20702 1.26564 1.29080 1.32495 1.41121 1.45277 1.66682 1.71331 5.87328 5.90590 5.90792 8.80483 22.25834 22.37332 22.48621 22.51604 22.54819 22.61135 22.62943 22.66579 22.75973 31.48235 41.50460 41.52776 217.70663 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 Cl O O N C C C C C C C C C H H H H H H H H H H -0.066812 -0.311274 -0.269193 -0.466288 0.508510 -0.434905 -0.370728 -0.215123 -0.041843 -0.185955 -0.258227 0.266157 -0.672211 0.252554 0.305102 0.334089 0.230434 0.230435 0.232900 0.257573 0.214530 0.230137 0.230137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N C C C C C C C C C -0.066812 -0.311274 -0.269193 -0.132199 0.508510 -0.182351 -0.065626 0.245747 -0.041843 0.046945 -0.000653 0.266157 0.002593 0.00000 1.00563026e+00 -4.02593725e-01 -1.25998192e-04 1.96332614e+02 2.99366512e+00 1.23194324e+02 9.72185615e-04 1.44156501e-02 5.70538869e+01 -29.8315 -7.2605 0.0022 0.0026 0.0030 1.9342 14.1419 49.3934 69.2179 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 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 -23.9365 49.3880 69.0856 78.9878 126.2493 180.0391 184.4958 222.7900 243.2635 254.0877 310.1269 354.5004 387.5646 408.6425 438.1631 560.6366 599.1711 645.5071 663.8268 684.5849 704.2099 720.9360 788.6696 798.5425 833.6654 862.2943 872.6881 908.7036 978.6657 988.4130 988.7934 1043.7062 1074.0264 1098.0699 1111.4485 1139.1748 1163.0033 1180.1788 1250.2263 1251.3966 1309.1337 1353.7563 1377.8947 1398.2411 1414.6247 1462.8446 1475.6425 1475.8753 1488.7164 1518.0165 1586.3370 1614.7610 1661.4364 2996.4905 3009.2707 3067.9099 3093.7281 3108.2369 3145.7192 3146.8471 3178.7348 3195.2244 3542.5198 2.2589 4.3089 6.1754 4.8983 3.3752 6.2820 5.3385 6.5411 1.4735 2.5518 6.0619 6.1139 3.8812 8.4730 3.0478 4.2127 6.6272 1.3884 7.5036 2.3260 5.1709 6.3730 1.3166 1.0952 4.6643 1.5809 4.6438 1.3646 5.9086 1.3126 3.9242 3.7939 2.0236 1.5455 2.2294 1.4649 3.3059 1.0871 1.1300 1.7320 1.5240 1.4221 4.2575 1.2810 3.1379 1.0406 1.7973 1.2877 1.0861 2.2806 5.1008 6.4903 8.3215 1.0357 1.0579 1.1070 1.0985 1.1027 1.0912 1.0902 1.0953 1.0957 1.0761 0.0008 0.0062 0.0174 0.0180 0.0317 0.1200 0.1071 0.1913 0.0514 0.0971 0.3435 0.4527 0.3435 0.8336 0.3448 0.7801 1.4018 0.3409 1.9482 0.6423 1.5108 1.9516 0.4825 0.4115 1.9099 0.6926 2.0837 0.6639 3.3343 0.7556 2.2605 2.4350 1.3753 1.0980 1.6226 1.1201 2.6345 0.8921 1.0406 1.5980 1.5389 1.5355 4.7625 1.4756 3.6997 1.3120 2.3058 1.6525 1.4183 3.0964 7.5628 9.9708 13.5338 5.4790 5.6445 6.1388 6.1948 6.2768 6.3619 6.3606 6.5207 6.5910 7.9569 0.0006 0.1118 6.2923 0.4840 3.9661 6.3498 1.0444 2.5681 0.0924 4.5266 12.1095 2.0669 7.5828 4.6117 7.6200 3.7635 4.6308 44.2750 12.7788 30.0789 48.1829 19.0758 56.4196 3.6028 62.0144 49.6529 15.6830 3.8730 12.9998 3.7120 41.9409 218.3530 34.4302 21.8806 19.3880 5.0000 519.6837 1.3632 0.0085 12.8694 18.9856 43.3255 79.5651 28.4453 70.9481 12.3615 34.2749 74.3838 24.1324 387.1658 165.4539 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