Gaussian 09 GINC-KIMIK2131 CBGUSER 000066555 EM64L-G09RevD.01 30-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23998.inp" -scrdir="/scratch/" chk=000066555.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 000066555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 R25 1 1 2 2 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 6 11 4 11 4 5 9 6 7 10 8 8 15 16 12 17 13 18 14 13 19 20 21 22 23 1.3654 1.3616 1.3767 1.3142 1.4151 1.4201 1.4069 1.3868 1.4087 1.4033 1.3883 1.4003 1.0893 1.0832 1.3936 1.087 1.3978 1.0881 1.4708 1.3944 1.0863 1.0865 1.0941 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 4 4 4 5 2 2 3 3 3 7 1 1 4 5 5 8 6 6 7 3 3 12 5 5 13 1 1 2 9 9 13 10 10 12 11 11 11 21 21 22 1 2 3 3 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 14 14 14 11 11 5 9 9 3 6 6 7 10 10 4 8 8 8 15 15 7 16 16 12 17 17 13 18 18 2 14 14 13 19 19 12 20 20 21 22 23 22 23 23 103.6376 103.4445 118.443 120.9184 120.6385 131.9191 109.4228 118.6581 119.9612 118.2931 121.7457 107.9012 127.1984 124.9004 122.0644 119.8727 118.0629 115.9729 122.2165 121.8106 119.7294 121.0573 119.2133 120.7567 120.5194 118.724 115.5939 115.9619 128.4442 120.1456 119.9411 119.9133 120.4366 119.754 119.8094 110.7712 110.5801 110.5758 108.1609 108.1554 108.5092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 6 6 11 11 4 4 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 10 10 3 3 7 7 1 1 4 4 5 5 15 15 3 3 17 17 5 5 18 18 1 1 1 2 2 2 9 9 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 6 11 11 4 4 11 11 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 4 8 2 14 3 6 1 14 2 6 2 6 7 10 7 10 12 17 12 17 1 8 1 8 8 15 8 15 13 18 13 18 7 16 7 16 6 16 6 16 13 19 13 19 12 20 12 20 21 22 23 21 22 23 10 20 10 20 -0.0134 179.9905 0.0244 -179.9631 -179.9911 0.0139 -0.0242 179.9615 -179.9903 0.0044 0.0004 179.995 -0.0093 -180.0 -180.0 0.0094 -179.9952 0.0035 -0.0047 179.9939 0.0 179.9962 -179.9958 0.0004 0.0097 -179.9939 -179.9999 -0.0036 0.0001 179.9941 -179.9904 0.0036 179.9951 0.0014 -0.0003 -179.994 -0.0048 179.989 179.9988 -0.0075 -0.0096 179.9986 179.9918 0.0 -0.0144 179.9986 179.9915 0.0045 -179.9936 -60.0932 60.1157 0.0209 119.9212 -119.8698 0.0192 -179.9938 -179.989 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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= 27349 LenC2= 4907 LenP2D= 17280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.16D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01152 0.01689 0.01918 0.01930 0.01957 0.02030 0.02039 0.02056 0.02077 0.02081 0.02086 0.02140 0.02146 0.02160 0.02168 0.02195 0.02209 0.02429 0.07464 0.07671 0.14153 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16033 0.16161 0.20346 0.22021 0.22434 0.22738 0.24377 0.24684 0.25001 0.25509 0.29928 0.33919 0.34340 0.34349 0.34384 0.34897 0.35033 0.35163 0.35223 0.35260 0.35620 0.37275 0.38210 0.40806 0.41582 0.42777 0.44080 0.44752 0.45210 0.45708 0.46261 0.47063 0.47240 0.49709 0.55130 0.59861 RFO step: Lambda=-2.70351536D-05. 1 2 3 0.00149697 0.00000578 0.00000000 0.00000302 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.67471 2.70582 2.68543 2.51038 2.70318 2.74580 2.69905 2.66450 2.72928 2.70929 2.67160 2.64363 2.07129 2.06540 2.64312 2.06902 2.64184 2.07265 2.81346 2.70391 2.07045 2.07054 2.07904 2.08832 2.08832 1.81129 1.83612 2.03033 2.15878 2.09407 2.27077 1.91094 2.10148 2.10529 2.06333 2.11457 1.87924 2.23300 2.17094 2.13489 2.06271 2.08559 2.02344 2.12712 2.13263 2.09700 2.06846 2.11772 2.11026 2.07406 2.09886 1.98719 2.04322 2.25278 2.10132 2.09450 2.08736 2.10039 2.09470 2.08810 1.89874 1.94036 1.94036 1.90467 1.90465 1.87452 -0.00001 3.14159 0.00002 -3.14158 -3.14159 0.00001 -0.00002 3.14158 -3.14159 -0.00001 0.00001 -3.14159 0.00001 3.14159 -3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14159 0.00000 -3.14130 -1.04343 1.04405 0.00029 2.09815 -2.09755 -0.00001 3.14159 3.14159 0.00000 -0.00060 0.00202 0.00032 -0.00212 -0.00033 -0.00051 -0.00002 -0.00120 -0.00051 -0.00014 -0.00019 0.00023 -0.00012 -0.00015 -0.00001 -0.00011 0.00004 -0.00013 -0.00004 -0.00030 -0.00013 -0.00014 -0.00012 -0.00021 -0.00021 -0.00027 0.00073 0.00017 -0.00022 0.00005 0.00001 -0.00019 0.00019 -0.00018 0.00009 0.00009 0.00034 -0.00024 -0.00011 -0.00009 0.00013 -0.00005 0.00002 -0.00008 0.00006 -0.00010 0.00015 -0.00005 -0.00005 0.00008 -0.00002 -0.00060 -0.00047 0.00107 0.00006 0.00008 -0.00014 -0.00004 0.00016 -0.00012 0.00033 -0.00007 -0.00007 -0.00012 -0.00012 0.00006 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00194 0.00572 0.00211 -0.00248 -0.00173 -0.00086 -0.00025 -0.00344 -0.00118 -0.00032 -0.00045 -0.00039 -0.00013 -0.00034 -0.00180 -0.00003 -0.00138 -0.00015 0.00017 -0.00003 -0.00034 -0.00034 -0.00009 -0.00039 -0.00039 -0.00038 0.00196 -0.00066 0.00114 -0.00047 -0.00148 0.00012 0.00136 0.00020 0.00044 -0.00064 0.00057 -0.00011 -0.00046 -0.00051 -0.00176 0.00227 0.00007 -0.00099 0.00092 0.00011 -0.00153 0.00142 -0.00026 -0.00135 0.00161 -0.00227 0.00000 0.00227 0.00031 0.00063 -0.00094 -0.00012 0.00127 -0.00115 -0.00023 -0.00013 -0.00011 0.00059 0.00060 -0.00068 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00052 -0.00051 -0.00001 0.00049 -0.00053 0.00001 0.00000 0.00000 -0.00001 -0.00198 0.00348 -0.00039 -0.00270 0.00016 -0.00049 0.00048 -0.00066 0.00003 0.00035 0.00024 0.00084 -0.00022 -0.00011 0.00110 -0.00021 0.00092 -0.00022 -0.00040 -0.00010 -0.00007 -0.00010 -0.00027 -0.00030 -0.00030 -0.00202 0.00094 0.00044 -0.00094 0.00051 0.00070 -0.00127 0.00057 -0.00073 0.00004 0.00069 0.00219 -0.00146 -0.00073 0.00033 0.00146 -0.00179 0.00012 -0.00014 0.00002 -0.00059 0.00142 -0.00082 -0.00009 0.00092 -0.00084 0.00016 -0.00357 0.00340 0.00024 0.00035 -0.00058 -0.00011 0.00051 -0.00040 0.00213 -0.00055 -0.00056 -0.00089 -0.00089 0.00068 0.00003 0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00011 0.00002 0.00001 -0.00005 0.00008 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00920 0.00173 -0.00518 -0.00156 -0.00136 0.00023 -0.00410 -0.00115 0.00003 -0.00021 0.00045 -0.00035 -0.00045 -0.00071 -0.00024 -0.00046 -0.00037 -0.00023 -0.00013 -0.00041 -0.00044 -0.00036 -0.00069 -0.00069 -0.00241 0.00290 -0.00023 0.00019 0.00004 -0.00079 -0.00115 0.00193 -0.00053 0.00048 0.00005 0.00276 -0.00157 -0.00119 -0.00018 -0.00030 0.00048 0.00019 -0.00113 0.00094 -0.00049 -0.00011 0.00060 -0.00035 -0.00043 0.00077 -0.00211 -0.00357 0.00567 0.00055 0.00097 -0.00152 -0.00023 0.00178 -0.00155 0.00190 -0.00068 -0.00067 -0.00029 -0.00029 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00040 -0.00049 0.00000 0.00044 -0.00045 0.00001 0.00000 0.00000 -0.00001 2.67466 2.71501 2.68715 2.50520 2.70162 2.74445 2.69929 2.66040 2.72813 2.70932 2.67139 2.64408 2.07094 2.06495 2.64241 2.06878 2.64139 2.07228 2.81323 2.70378 2.07004 2.07010 2.07868 2.08762 2.08763 1.80889 1.83902 2.03011 2.15897 2.09411 2.26998 1.90979 2.10341 2.10476 2.06381 2.11462 1.88200 2.23143 2.16975 2.13471 2.06241 2.08607 2.02363 2.12599 2.13356 2.09651 2.06835 2.11832 2.10991 2.07363 2.09964 1.98508 2.03966 2.25845 2.10187 2.09547 2.08584 2.10015 2.09648 2.08655 1.90064 1.93968 1.93969 1.90437 1.90435 1.87452 0.00001 -3.14158 -0.00002 -3.14159 3.14158 -0.00001 0.00002 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14134 -1.04303 1.04356 0.00029 2.09860 -2.09800 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002124 0.000343 0.009572 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.660797e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 6 11 4 11 4 5 9 6 7 10 8 8 15 16 12 17 13 18 14 13 19 20 21 22 23 1.4154 1.4319 1.4211 1.3284 1.4305 1.453 1.4283 1.41 1.4443 1.4337 1.4138 1.3989 1.0961 1.093 1.3987 1.0949 1.398 1.0968 1.4888 1.4308 1.0956 1.0957 1.1002 1.1051 1.1051 -DE/DX = -0.0006|-DE/DX = 0.002|-DE/DX = 0.0003|-DE/DX = -0.0021|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 4 4 4 5 2 2 3 3 3 7 1 1 4 5 5 8 6 6 7 3 3 12 5 5 13 1 1 2 9 9 13 10 10 12 11 11 11 21 21 22 1 2 3 3 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 14 14 14 11 11 5 9 9 3 6 6 7 10 10 4 8 8 8 15 15 7 16 16 12 17 17 13 18 18 2 14 14 13 19 19 12 20 20 21 22 23 22 23 23 103.7795 105.2018 116.3295 123.6891 119.9814 130.1054 109.4887 120.4059 120.6242 118.2199 121.1559 107.6726 127.9415 124.3859 122.3199 118.1844 119.4957 115.9346 121.8749 122.1905 120.1494 118.514 121.3366 120.909 118.835 120.256 113.8573 117.068 129.0746 120.397 120.0058 119.5972 120.3433 120.0174 119.6393 108.7898 111.1742 111.1745 109.1293 109.1281 107.4022 -DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D56 D57 11 11 6 6 11 11 4 4 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 10 10 3 3 7 7 1 1 4 4 5 5 15 15 3 3 17 17 5 5 18 18 1 1 1 2 2 2 9 9 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 6 6 11 11 4 4 11 11 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 4 8 2 14 3 6 1 14 2 6 2 6 7 10 7 10 12 17 12 17 1 8 1 8 8 15 8 15 13 18 13 18 7 16 7 16 6 16 6 16 13 19 13 19 12 20 12 20 21 22 23 21 22 23 10 20 10 -0.0005 -180.0001 0.0009 -179.9994 180.0002 0.0006 -0.0009 179.9994 -179.9999 -0.0003 0.0004 -180.0 0.0007 179.9999 180.0003 -0.0004 -180.0001 -0.0001 0.0002 -179.9997 0.0 179.9996 180.0003 -0.0001 -0.0006 -180.0007 180.0002 0.0001 0.0001 180.0002 -180.0006 -0.0005 179.9997 -0.0004 0.0002 180.0001 0.0001 -179.9998 -179.9998 0.0004 0.0003 -180.0 180.0002 0.0 0.0004 -180.0001 -179.9997 -0.0003 -179.9829 -59.7842 59.8196 0.0167 120.2154 -120.1807 -0.0006 179.9999 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264271 0.000000 3.554254 2.549617 0.000000 2.225230 1.376671 1.415058 0.000000 4.107966 3.772774 1.420102 2.435835 0.000000 1.365444 2.255675 2.409929 1.386773 2.756686 0.000000 3.674065 4.150675 2.449301 2.797674 1.408653 2.364567 0.000000 2.466584 3.592008 2.861597 2.460424 2.457557 1.388322 1.400327 0.000000 4.677768 3.063141 1.406933 2.455149 2.456131 3.705709 3.738776 4.268524 0.000000 5.508472 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13230 0.85928 0.95736 0.87245 1.12166 1.11783 1.22672 0.24354 0.21443 0.44424 1.15975 0.83026 0.89002 0.74247 0.91932 1.13916 0.88330 -0.10032 0.29120 0.28328 1.17426 0.81371 0.75413 0.44878 0.92129 0.93812 0.79046 -0.11773 -0.19277 0.20279 1.17419 0.81378 0.75935 0.37526 0.94415 0.87539 0.84146 -0.03490 0.18864 0.23783 1.17426 0.81377 0.75827 0.38690 0.93950 0.92514 0.78910 -0.15948 -0.29532 0.20227 1.17425 0.81380 0.77197 0.26820 0.75238 0.99454 0.87135 -0.01586 -0.03430 0.20240 1.17434 0.81400 0.75103 0.55302 0.92418 0.93713 0.76718 0.16161 0.11453 0.25122 1.17430 0.81409 0.74617 0.55084 0.93066 0.93521 0.78491 0.06548 0.14853 0.24280 1.17433 0.81398 0.75265 0.54328 0.93643 0.94273 0.75357 0.09778 0.16712 0.23228 1.17434 0.81397 0.75161 0.55038 0.92640 0.94393 0.76124 0.08080 0.19860 0.24878 1.17442 0.81394 0.79372 0.27767 0.96013 0.75089 0.82494 -0.05730 0.07724 0.19439 1.17437 0.81409 0.75452 0.51940 0.93225 0.94111 0.75377 0.00797 0.10528 0.24463 1.17437 0.81412 0.75482 0.51475 0.94693 0.92177 0.75818 0.15439 -0.03861 0.24385 1.17410 0.81433 0.72646 0.69370 0.88011 0.95238 0.94320 0.16498 0.22240 0.20128 0.51836 0.23544 0.51594 0.22716 0.51688 0.20958 0.52006 0.23441 0.52052 0.24373 0.52042 0.24706 0.50751 0.22889 0.50894 0.24311 0.50892 0.24314 -0.3719 -1.0205 0.0010 1.0862 -65.2398 -75.0847 -84.0936 -1.6613 -0.0028 0.0006 9.5662 -0.2787 -9.2876 -1.6613 -0.0028 0.0006 -7.3727 -17.9166 -0.0018 15.6706 15.6716 0.0119 -10.1490 -0.5481 -0.0004 -0.0057 -2380.7952 -803.6675 -95.7538 -43.9164 0.0083 39.5134 -0.0026 0.0062 0.0004 -558.2061 -485.9200 -182.8715 0.0043 -0.0001 3.1807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313792 0.000000 3.638784 2.585474 0.000000 2.281036 1.421067 1.430463 0.000000 4.188110 3.827605 1.453017 2.449742 0.000000 1.415395 2.311810 2.464944 1.409995 2.789885 0.000000 3.744754 4.220312 2.516987 2.823467 1.444275 2.384465 0.000000 2.542186 3.671205 2.933184 2.497669 2.490674 1.413750 1.398948 0.000000 4.797335 3.139795 1.428278 2.520468 2.495072 3.795208 3.817688 4.360892 0.000000 5.619735 5.049940 2.477261 3.758490 1.433692 4.223575 2.506787 3.796314 2.844805 0.000000 1.431856 1.328437 3.589795 2.184997 4.576962 2.240311 4.566908 3.629359 4.393066 5.932965 0.000000 6.054938 4.534190 2.450102 3.782811 2.857296 4.913547 4.301554 5.182147 1.398679 2.454136 5.767767 0.000000 6.401070 5.331926 2.840033 4.268699 2.463538 5.086555 3.786250 4.953857 2.455379 1.398004 6.423962 1.430846 0.000000 2.491367 2.544537 5.029271 3.654249 6.064747 3.643814 6.013592 4.971191 5.680968 7.411383 1.488818 7.077410 7.841370 0.000000 4.678007 5.315431 3.494904 3.919223 2.186938 3.389716 1.096081 2.160641 4.679917 2.716261 5.612107 4.918481 4.109608 7.033423 0.000000 2.867349 4.504495 4.025973 3.484828 3.490588 2.196628 2.186488 1.092965 5.453815 4.691278 4.186549 6.251496 5.932345 5.355089 2.521040 0.000000 4.884487 2.837092 2.175261 2.753869 3.478200 4.154698 4.689143 4.996788 1.094878 3.939577 4.164490 2.178967 3.457349 5.261740 5.631585 6.071686 0.000000 6.262895 5.988825 3.470406 4.631955 2.185227 4.847545 2.723823 4.119748 3.941604 1.096800 6.757809 3.451034 2.168540 8.246429 2.471874 4.833698 5.036372 0.000000 6.960193 5.222770 3.444684 4.680240 3.952844 5.901099 5.397118 6.256325 2.165508 3.440188 6.516613 1.095634 2.190042 7.727614 5.994404 7.332325 2.516037 4.348055 0.000000 7.484374 6.411184 3.935650 5.364357 3.455934 6.153065 4.669609 5.922321 3.441626 2.165066 7.517908 2.190541 1.095684 8.929534 4.806413 6.850426 4.357722 2.498772 2.513835 0.000000 3.404447 2.680560 5.265651 4.022845 6.471387 4.354228 6.642423 5.746303 5.647417 7.728687 2.117109 7.036439 7.969705 1.100183 7.705756 6.257118 5.033198 8.648943 7.548295 9.032089 0.000000 2.795426 3.259231 5.617789 4.235846 6.560874 4.040054 6.387443 5.264898 6.337165 7.927483 2.150898 7.717675 8.424669 1.105089 7.359665 5.518444 5.961296 8.714002 8.392252 9.511924 1.796792 0.000000 2.795683 3.259066 5.617683 4.235789 6.560854 4.040183 6.387548 5.265088 6.336950 7.927426 2.150905 7.717459 8.424527 1.105093 7.359803 5.518733 5.961009 8.713991 8.391983 9.511773 1.796782 1.781273 0.000000 1.6259823 0.4909638 0.3780011 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= 155 155 155 155 155 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 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= 27349 LenC2= 4887 LenP2D= 17129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.38D-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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -591.659054787262 -591.688013883000 -0.028959095738 -591.812752631116 -0.124738748117 -591.456921892919 0.355830738197 -591.837452159047 -0.380530266127 -591.871450859179 -0.033998700132 -591.872254123411 -0.000803264232 -591.872297154651 -0.000043031240 -591.872302907716 -0.000005753066 -591.872305043354 -0.000002135638 -591.872219932250 0.000085111104 -591.872220152475 -0.000000220225 -591.872220096153 0.000000056322 -591.872220203983 -0.000000107830 -591.872220207084 -0.000000003101 -591.872220207306 -0.000000000222 -591.872220207355 -0.000000000048 -591.872220207357 -0.000000000003 -591.872220207 18 5.900520348590e+02 -3.000775025220e+03 1.007388235262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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. -1.46298470e-01 -4.01506791e-01 3.83644611e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022747514 -0.031228449 0.000027516 -0.004568696 0.025458580 0.000038724 -0.009825240 0.021370444 -0.000018077 0.026692175 -0.012375503 -0.000015670 0.001213940 -0.000650949 0.000018389 0.016844586 -0.017685092 -0.000011615 -0.017028360 -0.024166609 -0.000009534 0.015568874 -0.012356969 -0.000005605 0.010240406 0.011943666 -0.000005727 0.022787031 0.004363066 0.000015250 -0.031845295 0.039643374 -0.000020986 -0.009396784 0.018087833 0.000015992 0.011793006 -0.020375481 -0.000023110 -0.005810517 0.007597471 0.000009639 0.004073526 -0.002641610 -0.000000399 -0.003248996 -0.005732136 0.000005272 -0.006296395 0.001868210 -0.000001868 0.000950297 -0.005969536 0.000000753 0.002777309 0.005656316 0.000000330 0.006242007 -0.000267496 0.000001852 0.002168663 0.003637710 -0.000005022 -0.005303135 -0.003091459 -0.004472422 -0.005280889 -0.003085380 0.004456319 0.039643374 0.012181602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.886306490497 -591.886357559170 -0.000051068672 -591.886339950379 0.000017608790 -591.886384065468 -0.000044115088 -591.886387289742 -0.000003224274 -591.886387353296 -0.000000063554 -591.886387373292 -0.000000019995 -591.886387375101 -0.000000001810 -591.886387375212 -0.000000000111 -591.886387375235 -0.000000000023 -591.886387375244 -0.000000000009 -591.886387375 11 5.890028890658e+02 -2.969666645668e+03 9.925499043354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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. (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 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 -18.835337 -14.009925 -9.999641 -9.968128 -9.940751 -9.925033 -9.923738 -9.923566 -9.918068 -9.914877 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13244 0.85919 0.96047 0.90302 1.08812 1.09067 1.22821 0.26972 0.25424 0.45983 1.15983 0.83022 0.89212 0.76509 0.90689 1.12298 0.87580 -0.08069 0.30634 0.29384 1.17432 0.81376 0.75180 0.48624 0.90823 0.92441 0.78234 -0.13253 -0.20843 0.20822 1.17428 0.81384 0.75666 0.42301 0.92361 0.85823 0.83436 -0.03898 0.16084 0.24491 1.17435 0.81383 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19 20 21 22 23 O N C C C C C C C C C C C C H H H H H H H H H -0.245915 -0.072425 0.291622 -0.150765 0.427691 0.210085 -0.437519 -0.374767 -0.408386 -0.436305 0.220891 -0.239511 -0.239757 -0.764038 0.242704 0.252613 0.270172 0.240593 0.230204 0.227894 0.259720 0.247598 0.247599 0.00000 -8.74543233e-02 -3.30189500e-01 1.17182266e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2223 -0.8393 0.0000 0.8682 -64.2614 -74.4799 -84.9448 -2.6372 -0.0013 0.0003 10.3007 0.0822 -10.3828 -2.6372 -0.0013 0.0003 -10.7391 -17.1766 -0.0249 16.2289 19.9645 -0.0065 -10.1314 0.0075 -0.0100 -0.0012 -2427.1866 -831.9421 -97.5561 -54.6870 0.0469 40.1233 -0.0123 0.0709 -0.0099 -576.8414 -505.9535 -190.5619 0.0069 0.0260 3.4933 0 -591.8863874 4.872E-9 7.527E-4 7.6582958,0.0610769,-7.7193727,-1.9607144,-0.0009982,0.0002477 C01 [X(C12H9N1O1)] -0.0874543 -0.3301895 0.0000117 @ 0.000730706 -0.002411381 0.000001397 -0.001826656 -0.001916776 0.000001217 0.000007088 -0.000682949 0.000000792 0.000566640 -0.001091041 -0.000000532 -0.000229747 0.000100264 -0.000001298 -0.000225992 0.001456912 -0.000000159 0.000589416 0.000437408 0.000000280 -0.000333179 -0.000029147 0.000000134 -0.000311526 0.000123608 0.000000171 -0.000180659 -0.000198075 -0.000000232 0.001284195 0.004291072 -0.000002502 0.000081422 -0.000126705 -0.000000640 0.000092877 0.000166517 0.000001005 -0.000157155 -0.000482789 0.000000818 -0.000133318 0.000048577 0.000000243 0.000009187 0.000160084 -0.000000158 0.000135296 -0.000034876 0.000000009 -0.000029458 0.000142196 -0.000000019 0.000026356 -0.000159889 -0.000000025 -0.000142617 0.000130827 -0.000000145 -0.000227950 -0.000120356 0.000000332 0.000137500 0.000098333 0.000128422 0.000137573 0.000098186 -0.000129107 174.13449999999995 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066555 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19169.inp" -scrdir="/scratch/" chk=000066555-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 000066555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.004282 0.000751 0.022563 0.004117 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.977205e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.2274431319 158 372 158 48 48 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313791 0.000000 3.638783 2.585474 0.000000 2.281036 1.421066 1.430463 0.000000 4.188109 3.827605 1.453017 2.449742 0.000000 1.415394 2.311809 2.464944 1.409995 2.789885 0.000000 3.744754 4.220312 2.516987 2.823468 1.444275 2.384466 0.000000 2.542186 3.671205 2.933184 2.497670 2.490673 1.413751 1.398948 0.000000 4.797335 3.139796 1.428278 2.520468 2.495072 3.795208 3.817688 4.360893 0.000000 5.619734 5.049940 2.477260 3.758490 1.433692 4.223575 2.506786 3.796313 2.844805 0.000000 1.431857 1.328437 3.589796 2.184997 4.576962 2.240311 4.566908 3.629360 4.393067 5.932965 0.000000 6.054938 4.534191 2.450102 3.782812 2.857296 4.913547 4.301554 5.182147 1.398679 2.454136 5.767767 0.000000 6.401069 5.331927 2.840032 4.268699 2.463538 5.086555 3.786250 4.953857 2.455379 1.398004 6.423963 1.430846 0.000000 2.491367 2.544537 5.029272 3.654249 6.064747 3.643813 6.013592 4.971191 5.680969 7.411383 1.488818 7.077411 7.841371 0.000000 4.678007 5.315431 3.494903 3.919224 2.186938 3.389717 1.096081 2.160641 4.679918 2.716261 5.612108 4.918481 4.109608 7.033423 0.000000 2.867349 4.504495 4.025974 3.484829 3.490588 2.196629 2.186489 1.092965 5.453816 4.691278 4.186549 6.251497 5.932346 5.355089 2.521040 0.000000 4.884486 2.837092 2.175260 2.753869 3.478200 4.154697 4.689142 4.996788 1.094878 3.939576 4.164489 2.178968 3.457350 5.261740 5.631585 6.071686 0.000000 6.262895 5.988825 3.470406 4.631955 2.185227 4.847545 2.723822 4.119748 3.941604 1.096800 6.757810 3.451034 2.168540 8.246430 2.471873 4.833699 5.036373 0.000000 6.960193 5.222771 3.444685 4.680241 3.952845 5.901100 5.397118 6.256326 2.165508 3.440188 6.516613 1.095634 2.190043 7.727614 5.994404 7.332326 2.516037 4.348056 0.000000 7.484374 6.411185 3.935650 5.364357 3.455935 6.153066 4.669610 5.922322 3.441626 2.165067 7.517909 2.190541 1.095684 8.929534 4.806414 6.850427 4.357722 2.498772 2.513836 0.000000 3.404447 2.680560 5.265652 4.022845 6.471387 4.354228 6.642424 5.746303 5.647418 7.728687 2.117109 7.036440 7.969706 1.100182 7.705756 6.257119 5.033198 8.648943 7.548296 9.032090 0.000000 2.795427 3.259230 5.617789 4.235846 6.560874 4.040054 6.387444 5.264899 6.337166 7.927483 2.150898 7.717675 8.424669 1.105088 7.359666 5.518445 5.961295 8.714002 8.392253 9.511924 1.796792 0.000000 2.795684 3.259065 5.617684 4.235788 6.560854 4.040182 6.387548 5.265088 6.336950 7.927425 2.150904 7.717459 8.424527 1.105093 7.359803 5.518733 5.961008 8.713990 8.391983 9.511773 1.796782 1.781273 0.000000 C12H9NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23ON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6259820 0.4909638 0.3780010 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= 27349 LenC2= 4887 LenP2D= 17129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.38D-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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -591.690746653776 -591.708290736016 -0.017544082240 -591.824688553655 -0.116397817639 -591.483777187108 0.340911366547 -591.854505265164 -0.370728078056 -591.885117424064 -0.030612158900 -591.886303487185 -0.001186063121 -591.886381313686 -0.000077826501 -591.886386645096 -0.000005331410 -591.886388996602 -0.000002351505 -591.886397410319 -0.000008413717 -591.886397547959 -0.000000137640 -591.886397535686 0.000000012273 -591.886397620853 -0.000000085167 -591.886397624714 -0.000000003861 -591.886397625000 -0.000000000286 -591.886397625055 -0.000000000055 -591.886397625053 0.000000000002 -591.886397625 18 5.890028615022e+02 -2.969666577598e+03 9.925498753389e+02 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=80912356. 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= 7.33D-15 1.39D-09 XBig12= 6.03D+02 1.41D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 1.40D+02 1.72D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 1.05D+00 1.00D-01. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 4.55D-04 2.25D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 7.04D-08 3.64D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 6.56D-12 5.36D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 1.57D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.206 5.147 148.071 0.010 -0.002 58.351 440.127 26.910 335.947 0.021 -0.004 88.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.800S 2017-05-30T18:45:33.000+02:00 -18.83534 -14.00992 -9.99964 -9.96813 -9.94075 -9.92504 -9.92374 -9.92357 -9.91807 -9.91488 -9.91034 -9.90979 -9.90933 -9.90663 -1.03287 -0.85630 -0.79907 -0.75503 -0.71652 -0.68963 -0.67684 -0.64259 -0.58046 -0.56593 -0.54871 -0.52506 -0.48790 -0.47460 -0.44111 -0.42865 -0.42198 -0.41897 -0.39075 -0.37825 -0.37625 -0.37302 -0.36686 -0.35442 -0.34222 -0.34020 -0.30742 -0.30159 -0.29594 -0.28638 -0.24636 -0.23897 -0.22139 -0.19488 -0.07686 -0.04740 -0.03628 0.00472 0.05112 0.05984 0.09317 0.10105 0.10664 0.12484 0.13050 0.13581 0.13673 0.14163 0.14856 0.15462 0.16167 0.17225 0.18186 0.20250 0.22026 0.22705 0.23246 0.23986 0.24441 0.25600 0.26006 0.27197 0.27586 0.28848 0.30333 0.31832 0.32077 0.33276 0.33590 0.33709 0.34519 0.35289 0.36719 0.36935 0.38112 0.38432 0.38662 0.38847 0.40475 0.40530 0.41771 0.42576 0.42592 0.43262 0.44931 0.46923 0.47147 0.49626 0.50427 0.51771 0.56389 0.57754 0.58127 0.60230 0.61791 0.62386 0.63827 0.64330 0.66827 0.70677 0.70929 0.72021 0.75896 0.77601 0.80522 0.83344 0.87722 0.88607 0.90765 0.94512 0.95708 0.96230 0.99383 1.00346 1.01380 1.05089 1.08257 1.09733 1.12686 1.14813 1.16179 1.19178 1.21285 1.26081 1.27248 1.30395 1.38988 1.45523 1.46915 1.73609 22.28179 22.42358 22.47026 22.56775 22.57399 22.58034 22.61390 22.65798 22.68524 22.72400 22.75636 22.78924 31.53534 41.51324 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 O N C C C C C C C C C C C C H H H H H H H H H -0.245917 -0.072419 0.291668 -0.150787 0.427674 0.210024 -0.437528 -0.374741 -0.408395 -0.436290 0.220920 -0.239512 -0.239764 -0.764027 0.242704 0.252610 0.270172 0.240596 0.230203 0.227898 0.259717 0.247596 0.247597 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 O N C C C C C C C C C C C C -0.245917 -0.072419 0.291668 -0.150787 0.427674 0.210024 -0.194824 -0.122131 -0.138222 -0.195695 0.220920 -0.009309 -0.011866 -0.009117 0.00000 8.06592700e-02 3.31914085e-01 1.22965507e-05 2.19206328e+02 5.14704306e+00 1.48071299e+02 9.63253415e-03 -1.77766394e-03 5.83507418e+01 -3.9022 -0.0008 -0.0003 0.0004 11.7039 12.3905 91.0001 106.1143 148.0533 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 90.9556 106.1078 148.0510 180.1401 188.1757 274.5719 322.4906 327.8302 401.4992 424.3939 486.7962 515.4682 515.8375 564.4963 590.3785 632.6797 646.3376 705.5585 731.8422 747.5124 759.5959 799.5114 819.6602 842.2648 870.2187 889.9151 952.0600 973.7216 978.1428 996.7605 997.1330 1024.2739 1047.8961 1073.5902 1138.1032 1159.0900 1174.1784 1182.0299 1228.8258 1252.5298 1276.2416 1364.7785 1396.7862 1399.1399 1425.6324 1441.3424 1446.3637 1455.2710 1460.8343 1532.9519 1548.3268 1588.2350 1590.3839 1644.1997 2994.4045 3072.3817 3121.1117 3129.3842 3134.3794 3137.4568 3151.2325 3165.4151 3177.0196 2.6136 1.1911 5.8144 3.7514 3.6663 4.8461 3.6329 5.0684 6.0070 3.1028 6.9626 3.5137 4.7329 3.3148 5.5503 5.1562 6.1637 4.0817 6.7520 6.3270 1.2888 3.4475 1.4556 5.4367 5.9710 1.6447 1.3309 1.3993 7.9350 2.0933 1.3373 2.1982 1.4800 2.9193 1.3007 2.5438 1.1193 2.3958 1.7508 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