Gaussian 09 GINC-KIMIK2123 CBGUSER 000036196 EM64L-G09RevD.01 5-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 148.12040000000002 1 1 AuxInfo=1/0/N:9,12,10,11,6,7,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23NN2C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s2s5;s5;s6;s7s10;s1;s6;s7;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30612.inp" -scrdir="/scratch/" chk=000036196.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 000036196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 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 R24 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 12 2 4 12 8 4 5 6 7 8 9 10 13 11 14 15 16 17 18 11 19 23 20 21 22 1.3257 1.3456 1.464 1.3444 1.4074 1.3876 1.4042 1.3988 1.3767 1.4907 1.3958 1.087 1.3946 1.0855 1.0856 1.0951 1.0958 1.095 1.394 1.0863 1.0863 1.094 1.0926 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 5 1 1 3 3 3 8 3 3 10 4 4 11 2 2 5 5 5 5 16 16 17 6 6 11 7 7 10 1 1 1 20 20 21 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 12 12 8 5 6 6 3 7 7 8 9 9 10 13 13 11 14 14 5 15 15 16 17 18 17 18 18 11 19 19 10 23 23 20 21 22 21 22 22 123.3077 114.7947 121.8976 117.454 118.172 119.2126 122.6154 119.5916 120.2783 120.1301 117.3845 123.3635 119.252 120.3003 121.7227 117.9769 120.0867 122.6841 117.2292 124.0901 114.2483 121.6615 110.608 111.8229 110.611 107.1011 109.464 107.1 120.1483 119.9303 119.9214 120.122 119.9746 119.9034 108.724 108.7733 108.7724 108.987 108.9855 112.5303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 2 2 12 12 2 2 2 4 4 4 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 9 9 3 3 3 8 8 8 3 3 13 13 4 4 14 14 6 6 19 19 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 7 7 7 7 10 10 10 10 2 2 4 4 4 4 12 12 12 12 12 12 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 8 3 7 3 7 20 21 22 20 21 22 5 15 1 7 1 7 8 9 8 9 10 13 10 13 11 14 11 14 2 15 2 15 16 17 18 16 17 18 11 19 11 19 10 23 10 23 7 23 7 23 -0.006 -179.9902 0.0302 -179.9939 -179.9867 -0.0108 -0.0182 118.5399 -118.574 179.9973 -61.4446 61.4416 -0.0305 179.9924 -0.019 -179.995 179.9852 0.0093 -0.0139 -179.9949 179.9818 0.0008 -0.0093 179.9969 179.9951 0.0013 -179.971 0.0148 0.0048 179.9906 0.04 -179.9846 -179.9782 -0.0028 60.7499 -179.9758 -60.7009 -119.2308 0.0435 119.3185 -0.0048 -179.9939 179.9893 0.0001 -0.019 180.0 179.9944 0.0135 0.019 -180.0 -179.9918 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 138 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= 4465 NPrTT= 22863 LenC2= 4300 LenP2D= 15364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.73D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.00889 0.01671 0.01750 0.02081 0.02095 0.02106 0.02131 0.02152 0.02156 0.02160 0.02164 0.02182 0.02348 0.02369 0.02406 0.07106 0.07198 0.07465 0.07855 0.12672 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16069 0.16174 0.16317 0.22014 0.22542 0.23232 0.23816 0.24992 0.25004 0.25406 0.27382 0.33340 0.34087 0.34221 0.34238 0.34366 0.34508 0.34526 0.35167 0.35243 0.35246 0.35319 0.35557 0.36442 0.39990 0.41096 0.42894 0.45228 0.46003 0.46081 0.48268 0.48719 0.54196 0.55540 0.59150 RFO step: Lambda=-1.15743969D-06. 1 2 0.00040203 0.00000019 0.00000015 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.55334 2.64272 2.81253 2.57741 2.74510 2.71249 2.70728 2.69460 2.67444 2.84082 2.63564 2.06601 2.64043 2.06352 2.06485 2.09043 2.08020 2.09041 2.70651 2.06712 2.06813 2.07342 2.08296 2.08295 2.16747 1.98754 2.12817 2.05229 2.07075 2.06441 2.14803 2.05970 2.11795 2.10554 2.03790 2.14436 2.10092 2.10369 2.08298 2.09652 2.07895 2.11258 2.09165 2.17825 1.97827 2.12667 1.94093 1.94637 1.94098 1.88355 1.86510 1.88358 2.10052 2.09752 2.08515 2.11327 2.08429 2.08563 1.86412 1.92240 1.92239 1.91705 1.91706 1.92011 -0.00003 3.14157 0.00004 -3.14154 -3.14155 0.00005 -0.00012 2.08096 -2.08120 3.14148 -1.06063 1.06039 -0.00002 3.14159 -0.00001 3.14156 -3.14158 0.00000 -0.00003 -3.14159 3.14154 -0.00002 0.00000 3.14158 -3.14157 0.00001 3.14158 0.00000 0.00001 -3.14157 0.00004 -3.14157 -3.14158 0.00000 1.03861 -3.14121 -1.03778 -2.10295 0.00041 2.10384 0.00000 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00003 -0.00018 0.00001 -0.00006 -0.00038 -0.00017 0.00028 0.00015 -0.00020 0.00001 -0.00013 -0.00003 -0.00012 0.00000 -0.00003 -0.00002 -0.00007 -0.00002 0.00020 -0.00002 -0.00005 -0.00008 -0.00002 -0.00002 -0.00015 0.00006 0.00009 0.00006 0.00007 -0.00003 -0.00004 0.00010 -0.00021 0.00011 -0.00001 0.00009 -0.00008 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00006 0.00003 0.00003 0.00004 0.00005 0.00004 -0.00005 -0.00002 -0.00006 0.00003 0.00008 -0.00010 -0.00005 0.00013 -0.00008 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00032 0.00022 0.00001 -0.00024 -0.00011 0.00024 0.00016 -0.00028 -0.00021 -0.00034 -0.00001 -0.00025 -0.00016 0.00005 0.00002 -0.00012 0.00002 0.00005 -0.00004 0.00000 -0.00010 -0.00002 -0.00002 -0.00008 -0.00033 0.00041 -0.00003 0.00024 -0.00020 -0.00003 -0.00015 0.00001 0.00014 -0.00006 0.00004 0.00002 0.00010 -0.00049 0.00039 -0.00006 -0.00036 0.00043 0.00009 0.00006 -0.00015 -0.00004 0.00018 -0.00004 0.00014 -0.00040 0.00014 0.00003 0.00041 -0.00044 -0.00001 0.00038 -0.00037 0.00005 -0.00004 -0.00004 0.00013 0.00013 -0.00021 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00016 -0.00015 0.00000 0.00016 -0.00015 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00029 -0.00001 0.00026 -0.00028 -0.00001 0.00027 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00048 -0.00007 -0.00007 -0.00084 -0.00029 0.00059 0.00024 -0.00019 0.00015 -0.00012 -0.00007 -0.00014 0.00012 -0.00011 -0.00005 -0.00015 -0.00005 0.00053 -0.00004 -0.00012 -0.00018 -0.00002 -0.00002 -0.00057 0.00049 0.00008 0.00033 0.00009 -0.00007 -0.00003 0.00045 -0.00090 0.00045 -0.00009 0.00037 -0.00028 -0.00022 0.00023 -0.00001 -0.00018 -0.00010 0.00029 -0.00022 0.00001 0.00021 0.00032 0.00016 0.00032 -0.00046 0.00007 -0.00046 0.00019 0.00030 -0.00049 -0.00016 0.00057 -0.00041 -0.00048 0.00010 0.00011 -0.00003 -0.00004 0.00031 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00024 0.00029 0.00003 -0.00023 0.00030 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00019 -0.00005 -0.00031 0.00018 -0.00007 -0.00032 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00017 -0.00016 0.00015 -0.00006 -0.00108 -0.00040 0.00082 0.00041 -0.00047 -0.00006 -0.00046 -0.00008 -0.00039 -0.00005 -0.00006 -0.00003 -0.00027 -0.00002 0.00058 -0.00007 -0.00013 -0.00028 -0.00004 -0.00004 -0.00065 0.00015 0.00050 0.00030 0.00033 -0.00027 -0.00006 0.00030 -0.00089 0.00059 -0.00015 0.00041 -0.00026 -0.00013 -0.00025 0.00038 -0.00025 -0.00047 0.00071 -0.00013 0.00007 0.00006 0.00028 0.00035 0.00028 -0.00032 -0.00033 -0.00032 0.00022 0.00071 -0.00093 -0.00017 0.00095 -0.00078 -0.00043 0.00007 0.00007 0.00009 0.00009 0.00010 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00008 0.00014 0.00003 -0.00007 0.00014 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00007 -0.00005 -0.00010 -0.00007 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 2.55351 2.64256 2.81269 2.57735 2.74402 2.71208 2.70810 2.69501 2.67397 2.84076 2.63518 2.06593 2.64004 2.06347 2.06479 2.09040 2.07992 2.09039 2.70710 2.06705 2.06800 2.07314 2.08292 2.08292 2.16682 1.98769 2.12867 2.05259 2.07108 2.06414 2.14797 2.06000 2.11706 2.10613 2.03776 2.14476 2.10067 2.10356 2.08272 2.09690 2.07871 2.11211 2.09237 2.17812 1.97834 2.12673 1.94121 1.94672 1.94126 1.88323 1.86477 1.88325 2.10074 2.09823 2.08422 2.11310 2.08524 2.08485 1.86369 1.92247 1.92247 1.91714 1.91715 1.92020 -0.00002 3.14158 0.00002 -3.14156 -3.14157 0.00003 -0.00009 2.08088 -2.08106 3.14151 -1.06071 1.06053 -0.00001 -3.14159 -0.00001 3.14158 -3.14159 0.00000 -0.00001 -3.14158 3.14157 -0.00001 0.00000 3.14158 -3.14158 0.00000 3.14158 0.00000 0.00000 -3.14159 0.00002 -3.14158 3.14159 -0.00001 1.03852 -3.14128 -1.03783 -2.10305 0.00034 2.10379 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000074 0.002006 0.000402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131889e-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 R24 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 12 2 4 12 8 4 5 6 7 8 9 10 13 11 14 15 16 17 18 11 19 23 20 21 22 1.3512 1.3985 1.4883 1.3639 1.4526 1.4354 1.4326 1.4259 1.4153 1.5033 1.3947 1.0933 1.3973 1.092 1.0927 1.1062 1.1008 1.1062 1.4322 1.0939 1.0944 1.0972 1.1023 1.1023 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 4 1 4 4 5 1 1 3 3 3 8 3 3 10 4 4 11 2 2 5 5 5 5 16 16 17 6 6 11 7 7 10 1 1 1 20 20 21 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 12 12 8 5 6 6 3 7 7 8 9 9 10 13 13 11 14 14 5 15 15 16 17 18 17 18 18 11 19 19 10 23 23 20 21 22 21 22 22 124.187 113.8776 121.9354 117.5878 118.6453 118.2817 123.0729 118.0121 121.3495 120.6384 116.7633 122.8626 120.374 120.5323 119.3458 120.1218 119.1153 121.0417 119.843 124.8044 113.3463 121.8493 111.207 111.5188 111.2097 107.9195 106.8622 107.9211 120.3507 120.1788 119.4705 121.0815 119.4209 119.4976 106.8064 110.1455 110.1451 109.8387 109.8393 110.014 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 4 12 2 2 12 12 2 2 2 4 4 4 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 9 9 3 3 3 8 8 8 3 3 13 13 4 4 14 14 6 6 19 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 7 7 7 7 10 10 10 2 2 4 4 4 4 12 12 12 12 12 12 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 8 3 7 3 7 20 21 22 20 21 22 5 15 1 7 1 7 8 9 8 9 10 13 10 13 11 14 11 14 2 15 2 15 16 17 18 16 17 18 11 19 11 19 10 23 10 23 7 23 7 -0.0015 179.9986 0.0023 -179.9968 -179.9977 0.0032 -0.0068 119.23 -119.2441 179.9933 -60.7699 60.756 -0.001 -180.0002 -0.0007 179.9984 -179.9994 -0.0003 -0.0014 -179.9998 179.9971 -0.0012 -0.0001 179.9994 -179.9986 0.0008 179.9996 0.0001 0.0005 -179.999 0.0024 -179.9985 180.0008 -0.0001 59.5079 -179.9782 -59.4603 -120.4904 0.0236 120.5414 0.0002 180.0001 -179.9993 0.0006 -0.0003 -179.9998 179.9991 -0.0004 0.0 179.9995 -179.9999 -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 0 148.12040000000002 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0.22598 0.50855 0.22910 0.50455 0.22596 0.51304 0.20750 0.50318 0.19432 0.50886 0.22114 0.50882 0.22123 0.51268 0.20800 -0.9445 0.1851 0.0001 0.9625 -48.0094 -38.8771 -69.6452 -3.1876 -0.0015 0.0004 4.1679 13.3001 -17.4680 -3.1876 -0.0015 0.0004 -38.8033 13.5427 -0.0022 8.3081 -13.1036 -0.0006 3.2436 1.7639 0.0024 0.0022 -980.2237 -921.9410 -82.7115 -34.0843 -0.0147 20.1637 0.0039 -0.0021 0.0053 -324.3918 -234.1438 -197.5713 0.0022 0.0016 3.4940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,6,7,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23NN2C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s2s5;s5;s6;s7s10;s1;s6;s7;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.351170 0.000000 2.444192 2.844704 0.000000 1.398465 2.429988 1.452643 0.000000 2.797661 2.463067 1.435386 2.483877 0.000000 3.742392 4.275982 1.432629 2.476828 2.521331 0.000000 2.462487 3.723113 2.500923 1.425920 3.795405 2.858319 0.000000 2.322238 1.363906 2.427512 2.769084 1.415255 3.770954 4.194559 0.000000 4.298914 3.816622 2.581085 3.889343 1.503296 3.033546 5.080611 2.532667 0.000000 4.228506 5.091289 2.455170 2.830526 3.785833 1.394721 2.463707 4.880085 4.427996 0.000000 3.722914 4.863752 2.846224 2.434016 4.280643 2.452593 1.397257 5.045464 5.280900 1.432225 0.000000 1.488329 2.380927 3.834713 2.524435 4.283078 5.000918 2.927931 3.645177 5.781714 5.194441 4.324927 0.000000 4.625772 4.934280 2.186984 3.470002 2.763043 1.093287 3.951589 4.159476 2.684509 2.161242 3.445660 5.970908 0.000000 2.728858 4.079095 3.496460 2.198060 4.679511 3.950139 1.091966 4.832213 6.048235 3.450783 2.159451 2.591227 5.043367 0.000000 3.273009 2.057997 3.441403 3.858384 2.197481 4.701583 5.282613 1.092673 2.776577 5.892453 6.129563 4.438480 4.926652 5.884823 0.000000 4.830212 4.476888 2.906936 4.264561 2.164878 3.025565 5.319738 3.269823 1.106206 4.360687 5.345102 6.299070 2.486290 6.325829 3.548373 0.000000 4.773971 3.993974 3.490864 4.647821 2.164634 4.115090 5.944954 2.630071 1.100793 5.506324 6.284435 6.204556 3.776920 6.844131 2.412669 1.784590 0.000000 4.830275 4.477147 2.906668 4.264414 2.164905 3.025001 5.319480 3.270141 1.106197 4.360127 5.344677 6.299141 2.485559 6.325634 3.548871 1.776871 1.784601 0.000000 5.322330 6.164611 3.448547 3.924220 4.679160 2.162335 3.444354 5.869987 5.080313 1.093874 2.188460 6.259509 2.493266 4.339551 6.843087 4.879924 6.180360 4.879277 0.000000 2.088857 2.359784 4.530609 3.388720 4.669914 5.819064 3.994042 3.723607 6.114622 6.167138 5.386189 1.097209 6.714337 3.684594 4.283590 6.701225 6.353647 6.701377 7.248662 0.000000 2.135436 3.110901 4.196792 2.842525 4.798576 5.222239 2.916484 4.291716 6.281312 5.244680 4.250357 1.102253 6.228848 2.395307 5.113753 6.632550 6.767541 6.870237 6.262672 1.799919 0.000000 2.135430 3.110983 4.196706 2.842426 4.798548 5.222122 2.916334 4.291765 6.281282 5.244532 4.250196 1.102251 6.228742 2.395163 5.113840 6.870219 6.767438 6.632599 6.262518 1.799924 1.805979 0.000000 4.613847 5.834222 3.940536 3.427172 5.375050 3.436417 2.156937 6.110388 6.349902 2.189193 1.094407 4.968252 4.340077 2.478251 7.199073 6.368419 7.367147 6.367972 2.509256 6.061335 4.762748 4.762581 0.000000 1.1957517 1.0905734 0.5745665 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= 140 140 140 140 140 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= 4465 NPrTT= 22863 LenC2= 4288 LenP2D= 15238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.08D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -496.029232294051 -496.089968679444 -0.060736385394 -496.185242484608 -0.095273805164 -495.813206363730 0.372036120878 -496.207123239832 -0.393916876102 -496.239241006254 -0.032117766422 -496.239819533681 -0.000578527427 -496.239873639268 -0.000054105587 -496.239878896539 -0.000005257271 -496.239752611356 0.000126285182 -496.239752733156 -0.000000121800 -496.239752822394 -0.000000089238 -496.239752942134 -0.000000119740 -496.239752956173 -0.000000014039 -496.239752956845 -0.000000000672 -496.239752956929 -0.000000000085 -496.239752956950 -0.000000000021 -496.239752957 17 4.947217284957e+02 -2.487783437712e+03 8.220730874286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71595841e-01 7.28208506e-02 4.04969830e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024880193 0.015919391 -0.000019133 0.023651353 0.010437835 -0.000019036 -0.013337696 -0.011681050 0.000000604 -0.029622806 0.008645050 0.000024500 0.012497351 -0.033007360 -0.000034482 -0.023940160 -0.007897189 0.000006948 -0.024304263 0.013044188 0.000016460 0.025491713 0.003390956 0.000033143 0.004685616 -0.000918581 -0.000021898 0.001681171 -0.026597596 0.000017920 0.002202980 0.021621708 -0.000039744 0.004887743 0.007115274 0.000071595 0.003964285 -0.003954213 -0.000004017 0.002890035 0.004226212 -0.000004419 0.004675608 -0.000288335 -0.000000430 -0.004873430 -0.005078902 -0.003221634 0.003670110 0.000004294 -0.000002127 -0.004896957 -0.005098937 0.003253127 -0.004193627 -0.003129241 -0.000002809 0.002790604 -0.002148211 0.000000021 -0.004430283 0.005938957 -0.002561768 -0.004398155 0.005915717 0.002499321 -0.003971388 0.003540032 0.000007856 0.033007360 0.010628271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.252735400610 -496.252741625409 -0.000006224799 -496.252735479478 0.000006145932 -496.252745043262 -0.000009563784 -496.252745264049 -0.000000220787 -496.252745274666 -0.000000010617 -496.252745276482 -0.000000001815 -496.252745276676 -0.000000000194 -496.252745276711 -0.000000000036 -496.252745276707 0.000000000005 -496.252745277 10 4.937967561740e+02 -2.460455702569e+03 8.091112218480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 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 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 -14.287427 -14.229633 -10.144676 -10.120618 -10.112487 -10.110535 -10.089335 -10.084955 -10.083670 -10.080624 -10.078083 -10.049253 -1.156048 -0.979846 -0.965391 -0.901578 -0.864344 -0.846161 -0.798591 -0.778100 -0.758432 -0.702672 -0.679780 -0.651727 -0.625375 -0.607894 -0.587889 -0.576583 -0.564118 -0.553092 -0.542847 -0.525848 -0.516612 -0.511837 -0.499157 -0.495400 -0.489398 -0.474918 -0.442613 -0.418786 -0.409330 -0.389344 -0.290565 -0.233703 -0.198226 -0.146019 -0.087926 -0.059517 -0.053992 -0.050017 -0.044242 -0.036227 -0.026649 -0.017349 -0.008227 0.008590 0.015505 0.020345 0.021017 0.027296 0.029176 0.043440 0.069932 0.074941 0.075573 0.091163 0.098026 0.105304 0.110000 0.120073 0.130694 0.144918 0.151116 0.161938 0.166341 0.182021 0.186995 0.194444 0.204431 0.212113 0.213156 0.225202 0.233054 0.246219 0.253488 0.255670 0.258642 0.264644 0.281565 0.318228 0.334316 0.357214 0.360105 0.365519 0.399270 0.428900 0.431412 0.435996 0.455132 0.481080 0.490003 0.527241 0.530384 0.580460 0.603992 0.664035 0.724038 0.737407 0.761774 0.772619 0.803523 0.810118 0.822756 0.835396 0.893277 0.915385 0.926115 0.935751 0.960322 0.970142 0.994959 1.000497 1.017157 1.071059 1.089056 1.143879 1.207477 1.266750 1.309101 1.356213 22.099505 22.320954 22.385379 22.397783 22.424006 22.453485 22.483174 22.504824 22.552954 22.597780 31.250119 31.334590 22.045662 22.046542 15.953712 15.954988 15.953106 15.952852 15.955796 15.953797 15.955323 15.953762 15.955093 15.954907 2.014908 1.833388 1.613246 1.647829 1.640228 1.575869 1.604235 1.701136 1.541808 1.541775 1.443755 1.415726 1.464136 1.222437 1.234840 1.476455 1.209739 1.367555 0.960195 1.444608 1.164332 1.083132 1.209312 1.176813 1.388005 1.444506 1.287002 1.257579 2.008979 1.289310 1.760788 1.580548 1.579827 1.754340 2.049399 1.452432 1.954250 1.266228 1.731241 1.338553 1.301642 1.222254 1.317059 1.326540 1.364399 1.492041 1.001827 1.007391 1.442359 1.597030 1.344114 1.403955 1.209965 1.049366 1.245593 1.306550 2.050169 1.741051 1.331525 1.605238 1.924849 1.298705 1.292781 2.022731 1.404423 1.795641 2.083809 1.400242 2.408426 1.829067 1.893040 2.143991 1.692147 1.493206 2.102911 1.435559 2.054673 1.489133 2.174565 1.555609 2.679036 2.458953 2.174622 1.790685 2.013272 2.594012 3.108064 2.266956 1.990057 1.980840 2.670618 2.282774 1.959382 2.166934 2.998033 2.972984 2.811350 2.676299 2.904739 2.903199 2.850555 2.941619 2.854199 2.509406 2.610291 2.531083 2.622137 2.623539 2.929619 2.880639 2.699719 2.785585 2.781891 2.930289 2.662276 3.684698 3.011986 3.790553 57.412689 57.408387 57.393757 57.400205 57.407984 57.408754 57.391890 57.398264 57.393275 57.380274 80.094232 80.043109 4.937967561740D+02 PT486.700S Fri May 5 04:45:36 2017 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 N N C C C C C C C C C C H H H H H H H H H H H -0.138828 0.076817 0.247201 0.335352 0.360005 -0.337294 -0.327291 -0.462355 -0.778268 -0.224145 -0.210724 -0.614326 0.284791 0.285932 0.300545 0.269512 0.262348 0.269492 0.279468 0.302498 0.269998 0.269951 0.279321 1.00000 -10.11053 -10.08934 -10.08496 -10.08367 -10.08062 -10.07808 -10.04925 -1.15605 -0.97985 -0.96539 -0.90158 -0.86434 -0.84616 -0.79859 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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 H 1S 2S 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 1 N 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 H 1S|2S|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 1.15935 0.83081 0.84571 0.73234 0.95175 1.01066 1.05629 0.07940 0.12874 0.37121 1.16009 0.82990 0.92275 0.80535 0.97113 1.02950 0.81760 0.08574 0.06680 0.24929 1.17433 0.81380 0.75521 0.48337 0.93722 0.89855 0.77843 -0.09790 -0.19960 0.21075 1.17435 0.81384 0.76549 0.34911 0.86290 0.91667 0.80054 -0.07987 -0.11578 0.18776 1.17451 0.81382 0.77300 0.39205 0.92291 0.94296 0.67334 -0.12430 -0.11086 0.19206 1.17438 0.81398 0.75589 0.58869 0.90990 0.96285 0.73988 0.01467 0.15035 0.21750 1.17433 0.81406 0.75404 0.55269 0.89975 0.96177 0.77012 0.01361 0.13757 0.23249 1.17438 0.81405 0.76953 0.55251 0.98837 0.84545 0.76888 0.18348 0.12848 0.20331 1.17414 0.81432 0.72192 0.75437 0.96248 0.84978 0.94196 0.24912 0.11109 0.20038 1.17444 0.81406 0.76242 0.56014 0.96000 0.92098 0.71348 0.09609 0.01127 0.20576 1.17446 0.81404 0.76451 0.56832 0.95954 0.92429 0.70025 0.09529 -0.00734 0.20136 1.17424 0.81430 0.74188 0.72735 1.01294 0.70497 0.97783 0.23222 0.03946 0.17792 0.51123 0.21021 0.51071 0.20802 0.50663 0.19740 0.49976 0.23076 0.50588 0.23149 0.49977 0.23078 0.50908 0.21602 0.50202 0.19945 0.50474 0.22485 0.50475 0.22486 0.50890 0.21664 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 N N C C C C C C C C C C H H H H H H H H H H H -0.166260 0.061857 0.245840 0.324980 0.350493 -0.328086 -0.310407 -0.428436 -0.779557 -0.218652 -0.194706 -0.603110 0.278556 0.281273 0.295965 0.269484 0.262636 0.269456 0.274899 0.298522 0.270404 0.270396 0.274452 1.00000 -3.80074902e-01 3.69645170e-02 2.84220457e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9661 0.0940 0.0001 0.9706 -46.9617 -37.4207 -70.5559 -3.3495 0.0000 0.0004 4.6844 14.2254 -18.9098 -3.3495 0.0000 0.0004 -38.5924 13.3921 -0.0106 8.9000 -13.6306 -0.0019 3.3812 1.7836 -0.0024 0.0011 -1011.2901 -941.3549 -84.5908 -37.9136 0.0034 16.2217 0.0036 -0.0024 0.0048 -337.3559 -245.3835 -206.6914 -0.0014 -0.0006 2.8132 0 -496.2527453 5.191E-9 1.586E-4 3.4827015,10.576249,-14.0589505,-2.490276,0.0000014,0.0002891 C01 [X(C10H11N2)] -0.4399418 0.0165914 -0.0000539 @ -0.000224995 0.000183447 0.000000104 -0.000075552 -0.000165220 0.000000329 0.000445043 0.000541066 -0.000001378 0.000304319 -0.000652493 -0.000001146 -0.000120068 0.000171270 -0.000000156 -0.000349653 -0.000128820 0.000000738 -0.000196344 0.000086120 0.000000561 -0.000040759 -0.000112960 0.000001215 0.000065892 0.000078465 -0.000001542 0.000180722 -0.000342758 0.000000363 0.000043207 0.000392535 -0.000000439 0.000006036 0.000073534 -0.000001028 0.000005534 0.000029242 -0.000000120 0.000041900 -0.000003201 0.000000269 -0.000027105 0.000013566 0.000000284 0.000039339 -0.000024683 0.000016658 -0.000082485 -0.000030786 -0.000000235 0.000040323 -0.000025032 -0.000015242 -0.000024556 0.000084702 -0.000000215 -0.000071399 -0.000043645 0.000000042 0.000023434 -0.000007748 0.000004270 0.000023924 -0.000006840 -0.000003480 -0.000006755 -0.000109761 0.000000150 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,6,7,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23NN2C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s2s5;s5;s6;s7s10;s1;s6;s7;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036196 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.12040000000002 1 1 AuxInfo=1/0/N:9,12,10,11,6,7,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23NN2C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s2s5;s5;s6;s7s10;s1;s6;s7;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24346.inp" -scrdir="/scratch/" chk=000036196-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 000036196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 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| 0.000666 0.000168 0.001500 0.000475 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.422298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.2949913430 142 332 142 42 42 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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,6,7,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23NN2C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s2s5;s5;s6;s7s10;s1;s6;s7;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.351169 0.000000 2.444192 2.844704 0.000000 1.398466 2.429988 1.452643 0.000000 2.797661 2.463067 1.435386 2.483878 0.000000 3.742392 4.275982 1.432628 2.476828 2.521331 0.000000 2.462487 3.723113 2.500922 1.425919 3.795405 2.858318 0.000000 2.322238 1.363907 2.427512 2.769084 1.415254 3.770954 4.194559 0.000000 4.298914 3.816623 2.581085 3.889343 1.503295 3.033546 5.080610 2.532667 0.000000 4.228506 5.091289 2.455169 2.830526 3.785834 1.394721 2.463706 4.880085 4.427996 0.000000 3.722914 4.863752 2.846224 2.434016 4.280643 2.452593 1.397257 5.045464 5.280900 1.432225 0.000000 1.488329 2.380926 3.834713 2.524434 4.283078 5.000918 2.927931 3.645177 5.781714 5.194441 4.324927 0.000000 4.625772 4.934280 2.186984 3.470002 2.763043 1.093287 3.951589 4.159476 2.684509 2.161242 3.445660 5.970908 0.000000 2.728859 4.079096 3.496460 2.198060 4.679511 3.950139 1.091967 4.832213 6.048235 3.450782 2.159451 2.591228 5.043368 0.000000 3.273009 2.057997 3.441404 3.858384 2.197481 4.701583 5.282613 1.092673 2.776577 5.892453 6.129563 4.438480 4.926652 5.884824 0.000000 4.830212 4.476889 2.906936 4.264561 2.164877 3.025565 5.319737 3.269823 1.106206 4.360687 5.345102 6.299070 2.486290 6.325829 3.548373 0.000000 4.773971 3.993975 3.490864 4.647822 2.164634 4.115091 5.944954 2.630071 1.100794 5.506324 6.284435 6.204555 3.776920 6.844132 2.412668 1.784591 0.000000 4.830275 4.477147 2.906668 4.264414 2.164904 3.025001 5.319479 3.270141 1.106196 4.360126 5.344676 6.299140 2.485558 6.325634 3.548871 1.776870 1.784602 0.000000 5.322329 6.164611 3.448546 3.924220 4.679160 2.162335 3.444354 5.869986 5.080312 1.093873 2.188460 6.259508 2.493266 4.339551 6.843087 4.879923 6.180360 4.879276 0.000000 2.088856 2.359783 4.530609 3.388720 4.669915 5.819064 3.994041 3.723608 6.114622 6.167138 5.386188 1.097209 6.714337 3.684594 4.283590 6.701225 6.353647 6.701377 7.248661 0.000000 2.135437 3.110901 4.196792 2.842524 4.798576 5.222239 2.916484 4.291716 6.281312 5.244679 4.250357 1.102254 6.228848 2.395307 5.113753 6.632550 6.767541 6.870236 6.262671 1.799919 0.000000 2.135431 3.110983 4.196707 2.842426 4.798548 5.222123 2.916335 4.291765 6.281282 5.244533 4.250197 1.102251 6.228743 2.395164 5.113840 6.870220 6.767439 6.632599 6.262518 1.799923 1.805979 0.000000 4.613847 5.834222 3.940535 3.427172 5.375050 3.436416 2.156937 6.110388 6.349901 2.189193 1.094407 4.968252 4.340077 2.478250 7.199073 6.368418 7.367147 6.367971 2.509256 6.061335 4.762747 4.762581 0.000000 C10H11N2(1+) 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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,6,7,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23NN2C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s2s5;s5;s6;s7s10;s1;s6;s7;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1957518 1.0905733 0.5745666 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= 4465 NPrTT= 22863 LenC2= 4288 LenP2D= 15238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.08D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -496.045337154432 -495.925797756253 0.119539398179 -496.210392924052 -0.284595167799 -496.231523018275 -0.021130094223 -496.247256684003 -0.015733665728 -496.252545735764 -0.005289051760 -496.252876296336 -0.000330560573 -496.252903489490 -0.000027193153 -496.252908039852 -0.000004550362 -496.252793217388 0.000114822464 -496.252793265581 -0.000000048193 -496.252793339772 -0.000000074191 -496.252793402184 -0.000000062412 -496.252793408525 -0.000000006341 -496.252793408959 -0.000000000434 -496.252793409016 -0.000000000057 -496.252793409038 -0.000000000022 -496.252793409030 0.000000000008 -496.252793409 18 4.937964094163e+02 -2.460454979853e+03 8.091107856850e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 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= 5.83D-15 1.39D-09 XBig12= 5.03D+02 1.59D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 1.27D+02 2.07D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 6.63D-01 8.71D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.29D-04 1.25D-03. 45 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 1.88D-08 1.90D-05. 6 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 1.57D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 6.36D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.333 0.743 144.337 -0.001 0.000 54.566 368.074 -6.877 313.015 -0.002 0.000 84.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.500S Fri May 5 04:49:31 2017 -14.28743 -14.22964 -10.14470 -10.12062 -10.11249 -10.11055 -10.08933 -10.08497 -10.08369 -10.08063 -10.07810 -10.04926 -1.15605 -0.97985 -0.96540 -0.90158 -0.86435 -0.84617 -0.79859 -0.77810 -0.75844 -0.70268 -0.67979 -0.65173 -0.62538 -0.60790 -0.58790 -0.57659 -0.56412 -0.55310 -0.54285 -0.52585 -0.51661 -0.51185 -0.49916 -0.49541 -0.48940 -0.47492 -0.44261 -0.41879 -0.40934 -0.38934 -0.29057 -0.23371 -0.19824 -0.14603 -0.08795 -0.05954 -0.05399 -0.05003 -0.04425 -0.03623 -0.02667 -0.01735 -0.00823 0.00858 0.01550 0.02035 0.02102 0.02730 0.02916 0.04340 0.06990 0.07495 0.07548 0.09113 0.09805 0.10529 0.11002 0.11996 0.13050 0.14493 0.15111 0.16185 0.16611 0.18202 0.18704 0.19442 0.20444 0.21210 0.21314 0.22506 0.23298 0.24620 0.25350 0.25566 0.25864 0.26462 0.28155 0.31826 0.33428 0.35717 0.36011 0.36552 0.39929 0.42887 0.43142 0.43601 0.45515 0.48110 0.49013 0.52722 0.53040 0.58044 0.60406 0.66409 0.72405 0.73740 0.76178 0.77260 0.80337 0.81012 0.82276 0.83538 0.89308 0.91538 0.92612 0.93575 0.96030 0.97003 0.99496 1.00048 1.01711 1.07105 1.08905 1.14381 1.20748 1.26673 1.30912 1.35623 22.09949 22.32094 22.38537 22.39777 22.42399 22.45347 22.48317 22.50481 22.55294 22.59777 31.25012 31.33459 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 N N C C C C C C C C C C H H H H H H H H H H H -0.166112 0.061880 0.246063 0.324732 0.350587 -0.328081 -0.310385 -0.428595 -0.779610 -0.218676 -0.194741 -0.603151 0.278538 0.281254 0.295976 0.269499 0.262636 0.269471 0.274905 0.298538 0.270407 0.270399 0.274466 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.166112 0.061880 0.246063 0.324732 0.350587 -0.049543 -0.029130 -0.132620 0.021995 0.056229 0.079725 0.236194 1.00000 4.33250398e-01 -7.80533345e-02 5.42030393e-05 1.60332801e+02 7.42512152e-01 1.44337480e+02 -6.37987153e-04 -1.73694785e-04 5.45659249e+01 -0.0006 0.0003 0.0008 4.5612 15.0916 16.7362 106.3425 124.5508 137.5625 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 106.3385 124.5447 137.5459 183.9212 187.1606 266.2280 314.7024 333.4060 405.3058 456.9791 465.8809 487.4151 514.0426 529.5984 567.5241 639.5320 686.6044 745.9629 764.7557 780.2889 797.6810 880.5326 904.7337 950.2918 985.7589 1008.0030 1019.4409 1028.6117 1035.9994 1075.8136 1088.6218 1119.2381 1168.5468 1195.9701 1208.5467 1265.2965 1301.4951 1304.3046 1332.4377 1392.1965 1405.7231 1417.2124 1435.2681 1444.8597 1459.4672 1461.3053 1470.9248 1474.1646 1509.2492 1524.9272 1564.6966 1613.8445 2988.1306 3018.7991 3063.7949 3115.6906 3117.7055 3162.0259 3166.3514 3171.5608 3185.6301 3186.7534 3194.6964 2.3226 2.8830 1.1649 1.6206 1.8975 3.1792 2.8318 3.5260 3.1360 5.5110 3.8273 6.2270 3.4236 5.8137 3.0563 3.9787 5.6993 5.3723 3.9925 1.3262 5.9976 1.4231 1.2709 2.3833 1.3480 2.1976 1.3700 2.5284 1.6357 2.5669 2.7949 1.3518 1.5648 1.1047 2.9379 1.9840 2.5290 1.7515 4.1004 1.3799 2.2279 2.2074 1.4455 2.3554 1.0443 1.2355 1.1464 1.0423 3.2180 3.4890 6.2977 5.8619 1.0396 1.0345 1.0962 1.0985 1.1035 1.0886 1.1018 1.0911 1.0970 1.0942 1.0988 0.0155 0.0263 0.0130 0.0323 0.0392 0.1328 0.1652 0.2309 0.3035 0.6781 0.4894 0.8716 0.5330 0.9607 0.5800 0.9588 1.5830 1.7614 1.3758 0.4758 2.2485 0.6501 0.6129 1.2681 0.7718 1.3156 0.8389 1.5762 1.0344 1.7504 1.9515 0.9978 1.2589 0.9309 2.5282 1.8715 2.5239 1.7556 4.2891 1.5758 2.5938 2.6121 1.7544 2.8971 1.3106 1.5545 1.4613 1.3346 4.3188 4.7803 9.0843 8.9952 5.4693 5.5547 6.0626 6.2829 6.3199 6.4128 6.5082 6.4663 6.5594 6.5468 6.6071 3.1050 1.0086 0.2084 0.6147 3.4001 0.0672 1.4423 2.2803 3.8796 2.9054 1.3887 2.1948 1.4314 0.1160 5.3301 2.9018 4.1104 10.4281 0.0460 86.9407 3.4937 0.4783 17.1882 5.7423 1.1360 5.6895 0.0287 0.0124 9.8041 2.0355 13.3145 0.4021 7.0755 2.1431 13.4012 8.3210 20.9697 5.8653 0.9720 15.0223 48.5005 5.9424 15.6451 45.8344 23.9159 2.8779 25.5550 30.4325 40.1494 21.6867 45.8937 15.2746 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