Gaussian 09 GINC-KIMIK2107 CBGUSER 000006854 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21664.inp" -scrdir="/scratch/" chk=000006854.chk nprocshared=8 mem=21GB #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 000006854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (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 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 4 5 14 3 4 6 5 7 8 9 10 15 11 16 12 17 13 18 12 19 13 20 21 22 1.375 1.3749 1.0107 1.4311 1.395 1.4108 1.3951 1.4107 1.3995 1.3995 1.3994 1.0864 1.3995 1.0863 1.3975 1.0849 1.3974 1.0848 1.3928 1.0868 1.3928 1.0868 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 4 2 2 5 1 1 2 1 1 3 2 2 10 3 3 11 4 4 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 1 1 1 2 2 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 5 14 14 4 6 6 5 7 7 2 8 8 3 9 9 10 15 15 11 16 16 12 17 17 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 110.8319 124.5801 124.588 107.3712 134.0781 118.5507 107.366 134.0695 118.5645 107.2146 130.0334 122.752 107.2163 130.0408 122.7429 119.3617 120.7727 119.8657 119.3501 120.7864 119.8635 117.6301 121.4336 120.9364 117.6338 121.4311 120.9351 120.7336 119.5379 119.7284 120.7315 119.535 119.7335 120.972 119.4323 119.5957 120.9772 119.4385 119.5843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 5 5 14 14 4 4 14 14 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 2 8 2 8 3 9 3 9 5 7 5 7 1 8 1 8 10 15 10 15 1 9 1 9 11 16 11 16 12 17 12 17 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 0.0217 -179.9852 -179.9961 -0.0031 -0.0206 179.9725 179.9973 -0.0097 0.0018 -179.9831 179.9927 0.0078 -0.014 179.9923 179.9935 -0.0002 -179.9804 0.0069 0.0096 179.997 0.0111 -179.9826 179.9988 0.0051 179.9646 -0.0181 -0.019 179.9983 179.9986 0.0047 -0.0093 179.9968 -179.9692 0.0 0.023 179.9921 -0.0095 179.9987 -179.9969 0.0112 0.0046 -179.9866 179.9874 -0.0038 0.0096 -179.9962 -179.9966 -0.0023 -0.0376 179.9848 179.9931 0.0155 -0.0004 -179.9946 179.9915 -0.0027 0.0246 -179.9978 -179.9843 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4414 LenP2D= 15778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.33D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01872 0.01937 0.01972 0.02014 0.02018 0.02023 0.02040 0.02044 0.02080 0.02095 0.02099 0.02108 0.02109 0.02133 0.02134 0.02141 0.02142 0.02158 0.02158 0.15003 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.21882 0.22000 0.22486 0.22600 0.24493 0.24584 0.25000 0.27791 0.35159 0.35174 0.35188 0.35222 0.35239 0.35303 0.35411 0.35424 0.38180 0.38490 0.39793 0.41314 0.41665 0.43844 0.44104 0.45308 0.45442 0.45705 0.45863 0.46171 0.46433 0.48061 0.49301 0.49552 RFO step: Lambda=-3.15713794D-06. 1 2 0.00077429 0.00000028 0.00000016 0.00000003 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 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 D59 D60 2.65622 2.65618 1.92188 2.75861 2.71955 2.67437 2.71956 2.67435 2.66728 2.66729 2.66722 2.07047 2.66724 2.07047 2.66818 2.07040 2.66817 2.07040 2.69018 2.07006 2.69018 2.07006 2.07107 2.07107 1.91301 2.18507 2.18510 1.86603 2.33687 2.08028 1.86603 2.33685 2.08031 1.88985 2.26273 2.13061 1.88985 2.26276 2.13058 2.07868 2.10488 2.09962 2.07868 2.10490 2.09961 2.05192 2.12247 2.10879 2.05193 2.12247 2.10879 2.10885 2.09007 2.08426 2.10884 2.09007 2.08427 2.11603 2.08226 2.08490 2.11604 2.08227 2.08487 -0.00001 -3.14158 3.14157 0.00000 0.00000 3.14153 -3.14158 -0.00005 -0.00001 -3.14152 3.14158 0.00006 0.00001 3.14158 -3.14158 -0.00001 -3.14159 0.00002 0.00000 -3.14158 0.00000 -3.14153 3.14153 0.00000 3.14154 -0.00010 0.00003 3.14158 3.14158 -0.00002 0.00001 -3.14159 -3.14155 0.00007 -0.00003 3.14159 0.00000 -3.14158 3.14158 0.00000 -0.00002 3.14157 -3.14157 0.00002 -0.00001 -3.14159 -3.14159 0.00001 0.00004 -3.14158 -3.14158 -0.00001 0.00000 3.14158 3.14159 -0.00002 -0.00002 -3.14158 3.14158 0.00002 -0.00002 -0.00001 0.00014 -0.00021 0.00012 -0.00030 0.00012 -0.00029 -0.00056 -0.00057 -0.00021 0.00008 -0.00021 0.00008 0.00011 0.00000 0.00012 0.00000 -0.00005 -0.00006 -0.00005 -0.00006 -0.00008 -0.00008 -0.00039 0.00020 0.00020 -0.00009 -0.00011 0.00020 -0.00010 -0.00010 0.00020 0.00029 -0.00015 -0.00014 0.00029 -0.00016 -0.00013 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00014 0.00020 -0.00006 -0.00014 0.00020 -0.00006 0.00011 0.00002 -0.00013 0.00011 0.00002 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00004 -0.00015 0.00010 0.00016 0.00010 0.00016 0.00007 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00008 -0.00002 0.00008 -0.00002 -0.00002 -0.00002 -0.00026 0.00013 0.00013 -0.00009 -0.00003 0.00012 -0.00009 -0.00003 0.00012 0.00021 -0.00016 -0.00005 0.00021 -0.00016 -0.00006 -0.00013 0.00015 -0.00001 -0.00013 0.00015 -0.00001 -0.00005 -0.00002 0.00008 -0.00005 -0.00002 0.00008 0.00004 -0.00020 0.00016 0.00004 -0.00020 0.00016 0.00008 -0.00014 0.00006 0.00008 -0.00014 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00018 0.00021 -0.00021 0.00004 -0.00098 0.00003 -0.00097 -0.00134 -0.00135 -0.00040 0.00022 -0.00041 0.00023 0.00019 0.00003 0.00020 0.00003 -0.00024 -0.00013 -0.00024 -0.00013 -0.00017 -0.00017 -0.00108 0.00055 0.00053 -0.00022 -0.00031 0.00053 -0.00022 -0.00029 0.00051 0.00076 -0.00028 -0.00048 0.00076 -0.00030 -0.00046 0.00016 -0.00023 0.00007 0.00016 -0.00025 0.00009 0.00008 0.00030 -0.00038 0.00007 0.00030 -0.00037 -0.00066 0.00149 -0.00083 -0.00065 0.00149 -0.00084 0.00037 0.00047 -0.00084 0.00036 0.00045 -0.00082 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00005 -0.00002 0.00003 0.00000 -0.00005 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00004 0.00008 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00007 0.00009 0.00026 -0.00037 0.00014 -0.00082 0.00013 -0.00081 -0.00127 -0.00128 -0.00041 0.00023 -0.00042 0.00023 0.00022 0.00001 0.00022 0.00001 -0.00017 -0.00015 -0.00017 -0.00015 -0.00019 -0.00019 -0.00133 0.00067 0.00066 -0.00031 -0.00034 0.00065 -0.00031 -0.00032 0.00063 0.00098 -0.00044 -0.00054 0.00098 -0.00046 -0.00052 0.00002 -0.00008 0.00006 0.00003 -0.00010 0.00007 0.00003 0.00027 -0.00030 0.00002 0.00027 -0.00030 -0.00062 0.00128 -0.00067 -0.00061 0.00129 -0.00068 0.00045 0.00033 -0.00078 0.00044 0.00031 -0.00075 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00005 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00003 0.00008 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 2.65629 2.65628 1.92214 2.75825 2.71969 2.67355 2.71969 2.67354 2.66601 2.66601 2.66681 2.07070 2.66681 2.07070 2.66840 2.07041 2.66839 2.07041 2.69002 2.06991 2.69002 2.06991 2.07088 2.07088 1.91168 2.18575 2.18576 1.86572 2.33653 2.08093 1.86572 2.33652 2.08094 1.89083 2.26229 2.13007 1.89083 2.26230 2.13006 2.07871 2.10480 2.09968 2.07870 2.10480 2.09968 2.05195 2.12274 2.10849 2.05195 2.12274 2.10849 2.10823 2.09136 2.08360 2.10823 2.09136 2.08360 2.11648 2.08258 2.08412 2.11649 2.08259 2.08411 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00002 0.00000 -3.14157 -3.14159 0.00003 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14158 3.14158 0.00000 3.14157 -0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00002 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 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000566 0.000123 0.002377 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770325e-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 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 4 5 14 3 4 6 5 7 8 9 10 15 11 16 12 17 13 18 12 19 13 20 21 22 1.4056 1.4056 1.017 1.4598 1.4391 1.4152 1.4391 1.4152 1.4115 1.4115 1.4114 1.0956 1.4114 1.0956 1.4119 1.0956 1.4119 1.0956 1.4236 1.0954 1.4236 1.0954 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 5 3 3 4 2 2 5 1 1 2 1 1 3 2 2 10 3 3 11 4 4 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 1 1 1 2 2 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 5 14 14 4 6 6 5 7 7 2 8 8 3 9 9 10 15 15 11 16 16 12 17 17 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 109.6074 125.1955 125.1971 106.9157 133.893 119.1913 106.9156 133.8915 119.1929 108.2805 129.6447 122.0748 108.2807 129.6463 122.073 119.0998 120.6007 120.2995 119.0994 120.6018 120.2988 117.5663 121.6087 120.8249 117.567 121.6084 120.8246 120.8281 119.7524 119.4195 120.8274 119.7524 119.4201 121.2396 119.3046 119.4558 121.2403 119.3054 119.4542 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D59 5 5 14 14 4 4 14 14 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 2 8 2 8 3 9 3 9 5 7 5 7 1 8 1 8 10 15 10 15 1 9 1 9 11 16 11 16 12 17 12 17 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 -0.0004 180.0008 -180.0011 0.0001 0.0003 179.9965 180.0009 -0.0029 -0.0003 -179.9961 -180.0006 0.0036 0.0005 -180.0006 180.0007 -0.0004 -179.9997 0.0011 0.0 -179.9993 0.0 -179.9965 179.9966 0.0 179.9969 -0.0056 0.0015 -180.001 -180.0008 -0.0012 0.0005 180.0001 -179.9977 0.0038 -0.002 -180.0004 0.0002 180.0005 179.9995 -0.0002 -0.0009 -180.0013 180.0015 0.0011 -0.0003 -179.9998 -179.9999 0.0006 0.0025 180.0008 180.001 -0.0007 0.0 179.9995 179.9996 -0.0009 -0.0011 -179.9994 179.9992 -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|-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 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229812 0.000000 2.229844 1.431100 0.000000 1.374992 1.395026 2.277334 0.000000 1.374936 2.277312 1.395092 2.264000 0.000000 3.556346 1.410790 2.616742 2.411984 3.674466 0.000000 3.556386 2.616596 1.410723 3.674389 2.412155 3.393700 0.000000 2.514930 2.453008 3.622107 1.399525 3.632406 2.827126 4.983483 0.000000 2.514930 3.622018 2.452936 3.632416 1.399498 4.983512 2.827249 4.962800 0.000000 4.120350 2.425845 3.823051 2.763688 4.631477 1.399408 4.760500 2.428208 6.014420 0.000000 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.15903 0.83116 0.82217 0.71954 0.97842 1.00060 1.18333 0.11262 0.17560 0.46627 1.17421 0.81377 0.75120 0.40434 0.92339 0.92270 0.82254 -0.11733 -0.10331 0.22325 1.17421 0.81377 0.75121 0.40432 0.92338 0.92270 0.82256 -0.11733 -0.10337 0.22326 1.17427 0.81385 0.76412 0.27191 0.90307 0.90245 0.82265 -0.07165 0.00936 0.19932 1.17427 0.81385 0.76412 0.27185 0.90309 0.90245 0.82264 -0.07160 0.00944 0.19931 1.17435 0.81402 0.75066 0.54386 0.92206 0.94282 0.76010 0.07099 0.18619 0.24029 1.17435 0.81402 0.75065 0.54390 0.92204 0.94283 0.76009 0.07108 0.18617 0.24030 1.17428 0.81415 0.74467 0.51840 0.90905 0.94139 0.80348 0.03605 0.17270 0.25926 1.17428 0.81415 0.74468 0.51827 0.90908 0.94146 0.80351 0.03602 0.17270 0.25923 1.17435 0.81414 0.75174 0.51016 0.92637 0.92813 0.78098 0.06615 0.04932 0.25523 1.17435 0.81414 0.75173 0.51024 0.92632 0.92810 0.78095 0.06619 0.04932 0.25526 1.17438 0.81413 0.75579 0.51573 0.94079 0.92079 0.76298 0.12010 -0.03406 0.24512 1.17438 0.81413 0.75578 0.51572 0.94078 0.92080 0.76299 0.12004 -0.03406 0.24510 0.49761 0.20129 0.52069 0.24325 0.52070 0.24320 0.52001 0.24408 0.52006 0.24399 0.51997 0.25189 0.51997 0.25190 0.52007 0.25102 0.52004 0.25109 -0.0003 1.7495 -0.0008 1.7495 -67.9131 -60.3297 -81.9873 -0.0003 -0.0019 -0.0002 2.1636 9.7470 -11.9106 -0.0003 -0.0019 -0.0002 -0.0045 16.2404 0.0069 0.0004 1.2719 -0.0255 0.0005 1.6619 0.0032 0.0004 -2163.8177 -556.8807 -91.3284 -0.0013 -0.0386 -0.0120 0.0019 -0.0014 0.0008 -463.2704 -476.8721 -143.1522 -0.0025 -0.0033 0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305607 0.000000 2.305602 1.459794 0.000000 1.405610 1.439124 2.329079 0.000000 1.405591 2.329084 1.439132 2.297263 0.000000 3.634816 1.415214 2.645467 2.461825 3.731252 0.000000 3.634810 2.645444 1.415206 3.731235 2.461845 3.422136 0.000000 2.549432 2.494117 3.681257 1.411463 3.678177 2.879156 5.047313 0.000000 2.549436 3.681255 2.494105 3.678190 1.411467 5.047325 2.879157 5.021976 0.000000 4.190789 2.436772 3.862349 2.803634 4.689557 1.411434 4.800335 2.470836 6.082556 0.000000 4.190794 3.862338 2.436766 4.689556 2.803660 4.800344 1.411441 6.082555 2.470840 6.151451 0.000000 3.770824 2.829270 4.258253 2.414609 4.665682 2.465385 5.460825 1.411941 6.069241 1.423584 6.686173 0.000000 3.770819 4.258236 2.829250 4.665678 2.414615 5.460825 2.465382 6.069230 1.411935 6.686163 1.423584 6.937916 0.000000 1.017017 3.286124 3.286126 2.158224 2.158223 4.557309 4.557319 2.903619 2.903657 4.938302 4.938331 4.273202 4.273230 0.000000 4.492364 2.186759 2.987036 3.462983 4.302107 1.095646 3.302518 3.974755 5.481107 2.180137 4.711725 3.458082 5.624614 5.466807 0.000000 4.492362 2.987020 2.186763 4.302091 3.463005 3.302523 1.095645 5.481102 3.974755 4.711724 2.180135 5.624620 3.458075 5.466816 2.836299 0.000000 2.886363 3.492176 4.520189 2.193987 4.216130 3.974751 5.925194 1.095607 5.434773 3.465549 6.835165 2.186156 6.627689 2.850473 5.070331 6.458482 0.000000 2.886381 4.520199 3.492170 4.216160 2.193988 5.925214 3.974754 5.434786 1.095609 6.835176 3.465550 6.627712 2.186149 2.850531 6.458493 5.070332 5.642494 0.000000 5.285276 3.431137 4.795419 3.898913 5.732681 2.174087 5.571082 3.453809 7.109090 1.095431 6.963765 2.181410 7.622277 6.028782 2.507825 5.300512 4.358632 7.898025 0.000000 5.285279 4.795404 3.431130 5.732676 3.898937 5.571087 2.174093 7.109086 3.453813 6.963762 1.095429 7.622283 2.181416 6.028811 5.300509 2.507820 7.898013 4.358631 7.688273 0.000000 4.697258 3.925090 5.352257 3.411546 5.698668 3.450591 6.553265 2.170137 7.089344 2.182242 7.781761 1.095961 8.007991 5.058452 4.352979 6.683832 2.509813 7.581334 2.500601 8.716970 0.000000 4.697265 5.352242 3.925070 5.698674 3.411559 6.553265 3.450581 7.089342 2.170143 7.781753 2.182225 8.007997 1.095962 5.058499 6.683822 4.352960 7.581323 2.509818 8.716964 2.500584 9.069990 0.000000 2.2004466 0.5787496 0.4582287 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4406 LenP2D= 15712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.66D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -516.554742027092 -516.619210831446 -0.064468804354 -516.710851172805 -0.091640341360 -516.480397999933 0.230453172872 -516.720611534112 -0.240213534179 -516.746214016319 -0.025602482206 -516.746514455362 -0.000300439044 -516.746528463623 -0.000014008261 -516.746504364697 0.000024098926 -516.746504447993 -0.000000083295 -516.746504504596 -0.000000056604 -516.746504567503 -0.000000062907 -516.746504577145 -0.000000009642 -516.746504577204 -0.000000000059 -516.746504577220 -0.000000000016 -516.746504577226 -0.000000000006 -516.746504577 16 5.148897495368e+02 -2.607956430798e+03 8.726580650036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03087107e-04 6.88315499e-01 -3.04155063e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000031315 0.038946291 -0.000013912 -0.012989391 -0.035440347 -0.000001946 0.012905197 -0.035387503 -0.000000785 -0.014474055 0.015671032 0.000027192 0.014487170 0.015571464 0.000020613 0.005522014 -0.004323704 -0.000017094 -0.005351646 -0.004263995 -0.000013235 -0.000851010 0.007072899 -0.000009082 0.000776410 0.007122803 -0.000040302 0.001959142 -0.019754836 0.000014780 -0.002042205 -0.019736773 -0.000009349 -0.010105870 0.015730461 0.000004407 0.010229227 0.015570225 0.000043240 0.000006853 0.006288145 -0.000004280 0.002230312 -0.006188552 0.000005104 -0.002246180 -0.006197463 0.000005509 -0.002215211 0.006983823 -0.000000415 0.002234997 0.007049806 0.000003382 -0.004042569 -0.004253978 -0.000004563 0.004048429 -0.004246676 -0.000000978 -0.005785838 0.001893674 -0.000003240 0.005735538 0.001893207 -0.000005044 0.038946291 0.010536662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.755446784492 -516.755465222668 -0.000018438176 -516.755462684557 0.000002538111 -516.755467391973 -0.000004707416 -516.755467483078 -0.000000091105 -516.755467511229 -0.000000028151 -516.755467513710 -0.000000002482 -516.755467513847 -0.000000000137 -516.755467513856 -0.000000000009 -516.755467514 9 5.140459701334e+02 -2.587133177116e+03 8.627675970425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 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 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 -14.040349 -9.943684 -9.943669 -9.907221 -9.907034 -9.906785 -9.906775 -9.904317 -9.904310 -9.903810 -9.903802 -9.898119 -9.898109 -0.897857 -0.767130 -0.764270 -0.705532 -0.679494 -0.657884 -0.648865 -0.585631 -0.545970 -0.543197 -0.518708 -0.485419 -0.462727 -0.452069 -0.408621 -0.404143 -0.387537 -0.384079 -0.382068 -0.376471 -0.369701 -0.322047 -0.322030 -0.312849 -0.298390 -0.296433 -0.288863 -0.249860 -0.225857 -0.193046 -0.181148 -0.057734 -0.028984 -0.007929 0.003750 0.056476 0.093543 0.100598 0.105169 0.122589 0.132377 0.133903 0.135223 0.137236 0.144785 0.172205 0.174685 0.199232 0.203225 0.211678 0.223902 0.231804 0.245167 0.252720 0.266773 0.272616 0.282457 0.290518 0.296527 0.310741 0.317585 0.333729 0.344328 0.352715 0.361483 0.362570 0.367464 0.377916 0.377942 0.379212 0.382442 0.387489 0.398399 0.405345 0.413847 0.426678 0.441552 0.445739 0.450433 0.454802 0.473698 0.475157 0.501334 0.505319 0.551812 0.578517 0.586463 0.594101 0.600466 0.611280 0.622362 0.639843 0.645929 0.646900 0.693288 0.709809 0.749062 0.820332 0.826032 0.830660 0.886174 0.910306 0.919220 0.930949 0.973427 0.980106 0.996467 0.999122 1.005891 1.093852 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.15908 0.83117 0.81895 0.74530 0.96255 0.98871 1.17956 0.14396 0.17928 0.47461 1.17428 0.81383 0.74880 0.44734 0.91042 0.90631 0.81357 -0.11997 -0.10793 0.22925 1.17428 0.81383 0.74880 0.44733 0.91042 0.90631 0.81358 -0.11997 -0.10793 0.22925 1.17435 0.81391 0.76198 0.31980 0.88875 0.88241 0.81353 -0.08036 -0.00256 0.20626 1.17435 0.81391 0.76198 0.31979 0.88875 0.88241 0.81353 -0.08036 -0.00255 0.20625 1.17437 0.81405 0.74998 0.55441 0.91597 0.93708 0.76079 0.06787 0.17535 0.24421 1.17437 0.81405 0.74998 0.55441 0.91597 0.93709 0.76079 0.06788 0.17534 0.24421 1.17432 0.81417 0.74474 0.53186 0.90144 0.93467 0.79863 0.03702 0.16309 0.26319 1.17432 0.81417 0.74474 0.53185 0.90143 0.93467 0.79864 0.03702 0.16309 0.26319 1.17439 0.81418 0.75149 0.52536 0.91861 0.91596 0.77482 0.06583 0.05382 0.25969 1.17439 0.81418 0.75149 0.52536 0.91861 0.91596 0.77481 0.06584 0.05382 0.25969 1.17442 0.81417 0.75529 0.53163 0.93285 0.90743 0.75818 0.11917 -0.02978 0.25080 1.17442 0.81417 0.75529 0.53162 0.93285 0.90743 0.75818 0.11916 -0.02979 0.25080 0.49316 0.20471 0.51601 0.25062 0.51602 0.25062 0.51503 0.25316 0.51503 0.25317 0.51597 0.26170 0.51597 0.26170 0.51593 0.26159 0.51593 0.26160 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 N C C C C C C C C C C C C H H H H H H H H H -0.483170 0.184095 0.184097 0.221936 0.221926 -0.394072 -0.394080 -0.363125 -0.363116 -0.254150 -0.254157 -0.214148 -0.214140 0.302131 0.233367 0.233369 0.231812 0.231809 0.222336 0.222337 0.222473 0.222471 0.00000 -3.28294367e-05 6.80927405e-01 -3.37729191e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 1.7307 -0.0001 1.7307 -67.7002 -59.8138 -82.7657 -0.0002 -0.0002 -0.0007 2.3931 10.2794 -12.6725 -0.0002 -0.0002 -0.0007 0.0011 17.0316 0.0253 0.0002 1.6824 0.0052 0.0007 1.5773 0.0058 0.0002 -2203.5305 -573.8145 -93.0382 -0.0028 0.0079 -0.0024 -0.0018 0.0160 0.0038 -472.3657 -489.8520 -149.0286 -0.0010 0.0035 -0.0003 0 -516.7554675 7.577E-9 1.757E-4 1.7791781,7.6425168,-9.4216949,-0.0001568,-0.0001596,-0.0005016 C01 [X(C12H9N1)] -0.0000328 0.6809274 -0.0000338 @ -0.000008608 0.000474788 0.000001638 -0.000313502 -0.000315443 0.000001496 0.000305529 -0.000313874 -0.000003930 -0.000086317 0.000013557 -0.000001410 0.000098812 -0.000000473 -0.000004817 0.000108194 0.000365238 0.000001188 -0.000095730 0.000365765 0.000004706 0.000644961 -0.000010340 0.000000990 -0.000649867 -0.000003600 0.000004426 0.000089338 -0.000282662 0.000000277 -0.000097465 -0.000282342 0.000001121 0.000010716 -0.000026358 -0.000000677 -0.000004893 -0.000032376 -0.000002713 0.000001179 0.000144974 0.000000264 0.000020290 -0.000081418 -0.000000452 -0.000022283 -0.000081423 -0.000001609 -0.000034873 -0.000014268 -0.000000165 0.000034743 -0.000014877 -0.000000348 -0.000046002 0.000133537 -0.000000332 0.000046854 0.000133472 -0.000000200 0.000058486 -0.000087148 0.000000333 -0.000059564 -0.000084729 0.000000213 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000006854 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H9N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6409.inp" -scrdir="/scratch/" chk=000006854-Freq.chk nprocshared=8 mem=21GB #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 000006854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000649 0.000176 0.003162 0.001219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.021036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.5641560111 148 348 148 44 44 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 22 22 22 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305608 0.000000 2.305602 1.459795 0.000000 1.405610 1.439123 2.329079 0.000000 1.405591 2.329085 1.439132 2.297263 0.000000 3.634816 1.415213 2.645466 2.461825 3.731252 0.000000 3.634810 2.645444 1.415205 3.731234 2.461845 3.422136 0.000000 2.549432 2.494117 3.681257 1.411463 3.678177 2.879156 5.047313 0.000000 2.549436 3.681255 2.494105 3.678189 1.411467 5.047324 2.879157 5.021976 0.000000 4.190789 2.436771 3.862348 2.803634 4.689556 1.411434 4.800335 2.470835 6.082555 0.000000 4.190794 3.862339 2.436766 4.689556 2.803660 4.800344 1.411442 6.082555 2.470839 6.151451 0.000000 3.770824 2.829270 4.258253 2.414609 4.665682 2.465385 5.460824 1.411940 6.069240 1.423584 6.686173 0.000000 3.770819 4.258236 2.829250 4.665678 2.414616 5.460826 2.465382 6.069230 1.411935 6.686163 1.423584 6.937916 0.000000 1.017018 3.286124 3.286126 2.158225 2.158223 4.557309 4.557319 2.903620 2.903657 4.938302 4.938331 4.273202 4.273230 0.000000 4.492364 2.186758 2.987036 3.462983 4.302107 1.095646 3.302518 3.974755 5.481106 2.180137 4.711725 3.458082 5.624614 5.466807 0.000000 4.492362 2.987020 2.186762 4.302090 3.463005 3.302523 1.095645 5.481102 3.974755 4.711724 2.180136 5.624620 3.458076 5.466816 2.836299 0.000000 2.886364 3.492176 4.520190 2.193987 4.216130 3.974751 5.925194 1.095607 5.434773 3.465548 6.835166 2.186156 6.627690 2.850473 5.070330 6.458482 0.000000 2.886380 4.520199 3.492170 4.216159 2.193988 5.925213 3.974753 5.434786 1.095609 6.835175 3.465550 6.627711 2.186149 2.850530 6.458493 5.070332 5.642494 0.000000 5.285277 3.431137 4.795420 3.898913 5.732682 2.174087 5.571082 3.453809 7.109089 1.095431 6.963766 2.181411 7.622277 6.028783 2.507825 5.300513 4.358632 7.898025 0.000000 5.285279 4.795405 3.431130 5.732676 3.898938 5.571087 2.174093 7.109086 3.453813 6.963761 1.095429 7.622283 2.181416 6.028812 5.300509 2.507820 7.898013 4.358632 7.688273 0.000000 4.697258 3.925089 5.352257 3.411547 5.698667 3.450591 6.553265 2.170137 7.089343 2.182242 7.781761 1.095961 8.007991 5.058452 4.352978 6.683832 2.509813 7.581333 2.500601 8.716970 0.000000 4.697264 5.352243 3.925070 5.698673 3.411559 6.553265 3.450581 7.089342 2.170143 7.781753 2.182225 8.007996 1.095962 5.058499 6.683822 4.352960 7.581323 2.509818 8.716965 2.500585 9.069990 0.000000 C12H9N 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;s1;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2004469 0.5787496 0.4582287 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= 4656 NPrTT= 24171 LenC2= 4406 LenP2D= 15712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.66D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -516.577431040369 -516.628245730586 -0.050814690217 -516.710217307382 -0.081971576796 -516.419987739931 0.290229567451 -516.723675852604 -0.303688112673 -516.754931196693 -0.031255344089 -516.755451222376 -0.000520025683 -516.755475979149 -0.000024756773 -516.755467255672 0.000008723477 -516.755466793843 0.000000461829 -516.755467481641 -0.000000687798 -516.755467505234 -0.000000023593 -516.755467513995 -0.000000008761 -516.755467514077 -0.000000000082 -516.755467514112 -0.000000000035 -516.755467514119 -0.000000000007 -516.755467514 16 5.140459704605e+02 -2.587133202203e+03 8.627676082169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 2818572288 MDV= 2757693816 LenX= 2757693816 LenY= 2757671471 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452374. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.63D-15 1.45D-09 XBig12= 6.14D+02 1.81D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.63D-15 1.45D-09 XBig12= 6.62D+01 1.66D+00. 66 vectors produced by pass 2 Test12= 6.63D-15 1.45D-09 XBig12= 7.36D-01 1.10D-01. 66 vectors produced by pass 3 Test12= 6.63D-15 1.45D-09 XBig12= 1.98D-04 1.84D-03. 50 vectors produced by pass 4 Test12= 6.63D-15 1.45D-09 XBig12= 2.74D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 6.63D-15 1.45D-09 XBig12= 1.83D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.45D-09 XBig12= 1.12D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.958 0.000 137.220 -0.002 0.001 52.406 442.896 0.002 312.700 -0.005 0.003 77.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT634.600S 2017-04-14T10:12:53.000+02:00 -14.04035 -9.94368 -9.94367 -9.90722 -9.90703 -9.90679 -9.90678 -9.90432 -9.90431 -9.90381 -9.90380 -9.89812 -9.89811 -0.89786 -0.76713 -0.76427 -0.70553 -0.67949 -0.65788 -0.64887 -0.58563 -0.54597 -0.54320 -0.51871 -0.48542 -0.46273 -0.45207 -0.40862 -0.40414 -0.38754 -0.38408 -0.38207 -0.37647 -0.36970 -0.32205 -0.32203 -0.31285 -0.29839 -0.29643 -0.28886 -0.24986 -0.22586 -0.19305 -0.18115 -0.05773 -0.02898 -0.00793 0.00375 0.05648 0.09354 0.10060 0.10517 0.12259 0.13238 0.13390 0.13522 0.13724 0.14478 0.17220 0.17468 0.19923 0.20322 0.21168 0.22390 0.23180 0.24517 0.25272 0.26677 0.27262 0.28246 0.29052 0.29653 0.31074 0.31759 0.33373 0.34433 0.35271 0.36148 0.36257 0.36746 0.37792 0.37794 0.37921 0.38244 0.38749 0.39840 0.40535 0.41385 0.42668 0.44155 0.44574 0.45043 0.45480 0.47370 0.47516 0.50133 0.50532 0.55181 0.57852 0.58646 0.59410 0.60047 0.61128 0.62236 0.63984 0.64593 0.64690 0.69329 0.70981 0.74906 0.82033 0.82603 0.83066 0.88617 0.91031 0.91922 0.93095 0.97343 0.98011 0.99647 0.99912 1.00589 1.09385 1.11438 1.12822 1.15345 1.18008 1.19123 1.19429 1.23769 1.26498 1.33352 1.45267 1.46758 1.48735 22.26337 22.45493 22.53526 22.57630 22.57727 22.58951 22.64585 22.67454 22.68913 22.72970 22.77250 22.80968 31.52192 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 N C C C C C C C C C C C C H H H H H H H H H -0.483170 0.184095 0.184096 0.221935 0.221926 -0.394072 -0.394080 -0.363125 -0.363116 -0.254149 -0.254158 -0.214147 -0.214140 0.302132 0.233368 0.233369 0.231812 0.231809 0.222335 0.222337 0.222473 0.222471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.181038 0.184095 0.184096 0.221935 0.221926 -0.160705 -0.160711 -0.131313 -0.131307 -0.031814 -0.031821 0.008326 0.008331 0.00000 3.35744956e-05 6.80926781e-01 3.42470948e-05 2.23958328e+02 3.49879404e-04 1.37220057e+02 -2.06991848e-03 1.17756251e-03 5.24062151e+01 -0.0006 0.0004 0.0005 10.4157 11.8751 12.8730 112.2824 149.2786 213.3321 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 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 112.2562 149.2759 213.3321 288.9071 303.5231 422.5794 422.9109 446.6342 494.0170 503.1440 547.2184 565.5289 578.2744 613.6165 650.6385 732.9584 734.5431 747.9093 757.7772 777.8921 838.8860 853.1978 856.7755 865.2552 934.5647 936.4563 972.0721 973.7885 988.6119 1013.5454 1020.1708 1104.7069 1119.9121 1165.0116 1169.9694 1215.6481 1226.6613 1248.5528 1283.7580 1315.6621 1348.2124 1396.7968 1422.4589 1449.8308 1455.5838 1485.3679 1487.0643 1588.7841 1589.0811 1619.5015 1639.6006 3124.4858 3125.0346 3132.8122 3134.1917 3145.9494 3146.8026 3163.0888 3163.9398 3613.5660 4.8072 3.6353 4.4777 4.5371 4.5422 6.4381 2.9790 2.8813 1.1454 4.2386 6.8369 3.4765 3.5238 6.9112 6.4864 2.2172 5.4188 1.4825 1.7573 2.5134 4.4575 1.3793 1.6005 5.9590 1.3772 1.4173 1.3133 1.3024 7.0441 2.1586 1.9191 1.8962 1.4770 1.0908 1.0722 2.0660 1.3158 2.5076 2.4412 1.9590 1.8450 3.9170 3.5914 3.5491 2.4373 3.6833 3.3505 6.4261 6.6354 6.6822 7.9076 1.0848 1.0850 1.0890 1.0892 1.0953 1.0954 1.1003 1.1002 1.0801 0.0357 0.0477 0.1201 0.2231 0.2465 0.6774 0.3139 0.3386 0.1647 0.6322 1.2062 0.6551 0.6943 1.5332 1.6178 0.7018 1.7226 0.4886 0.5945 0.8961 1.8482 0.5916 0.6922 2.6285 0.7087 0.7323 0.7312 0.7276 4.0563 1.3065 1.1768 1.3634 1.0914 0.8723 0.8648 1.7988 1.1665 2.3031 2.3704 1.9979 1.9759 4.5026 4.2815 4.3954 3.0425 4.7880 4.3654 9.5571 9.8721 10.3260 12.5248 6.2395 6.2428 6.2970 6.3041 6.3869 6.3906 6.4860 6.4892 8.3101 3.2794 0.0000 0.3635 0.0000 1.8024 1.0993 10.0781 0.0000 95.4117 4.0921 0.0864 12.6895 0.0000 5.7249 1.3673 81.7898 0.0181 0.0000 142.3253 0.0000 1.0159 0.8265 0.0000 0.3836 5.6859 0.0000 0.0000 0.0103 7.9150 0.9448 9.2200 8.5764 5.7832 5.2245 0.2138 5.7126 9.3543 52.2016 2.5377 4.0048 85.6719 0.0025 6.5283 39.7657 24.4291 3.9480 38.5630 2.2346 0.0101 40.8732 3.4331 0.0001 1.4261 6.1879 2.6147 5.9559 58.2441 60.5120 5.2039 47.4241 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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