Gaussian 09 GINC-KIMIK2123 CBGUSER 000041555 EM64L-G09RevD.01 9-May-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 250.48739999999987 0 1 AuxInfo=1/0/N:15,13,14,8,9,7,12,5,11,4,10,6,3,2,1/E:(2,3)(4,5)/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s2s6;s3s7;s10s11;s8;s9;s13s14;s7;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1661.inp" -scrdir="/scratch/" chk=000041555.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 000041555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 6 10 11 5 6 7 8 9 10 11 16 13 17 14 18 12 12 19 15 20 15 21 22 1.7392 1.7302 1.7211 1.447 1.3974 1.3971 1.395 1.3949 1.395 1.3948 1.0888 1.3948 1.0875 1.395 1.0874 1.395 1.395 1.0881 1.3948 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 5 5 14 2 2 6 3 3 7 10 10 11 8 8 15 9 9 15 13 13 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 9 9 4 10 10 11 16 16 13 17 17 14 18 18 6 12 12 7 12 12 11 19 19 15 20 20 15 21 21 14 22 22 122.3455 117.9815 119.673 119.9902 120.009 120.0008 119.6259 120.2163 120.1578 120.1695 120.2007 119.6298 120.006 120.9468 119.0472 119.9932 120.9523 119.0545 122.5606 117.4422 119.9972 120.0085 119.9885 120.0031 119.9994 120.2172 119.7833 119.9952 120.0141 119.9907 119.9969 120.0048 119.9983 120.0079 120.0005 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 5 5 17 17 5 5 18 18 2 2 6 6 3 3 7 7 8 8 20 20 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 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 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 9 8 9 1 10 1 10 11 16 11 16 13 17 13 17 14 18 14 18 2 12 2 12 3 12 3 12 15 20 15 20 15 21 15 21 11 19 11 19 10 19 10 19 14 22 14 22 13 22 13 22 -90.0204 89.9627 89.9932 -90.0237 0.0252 -179.9672 -179.9886 0.019 179.9678 -0.0179 -0.019 179.9953 179.9879 0.0044 0.0048 -179.9787 -179.9784 -0.0175 0.0048 179.9656 -0.0121 -179.9971 179.9803 -0.0048 -179.9807 0.0048 0.0051 179.9906 -0.0095 -179.9876 179.9743 -0.0038 -0.0095 179.9863 -179.9711 0.0247 -179.9953 0.0102 -0.0095 179.996 179.995 -0.0105 0.0095 -179.996 0.0047 -179.9814 179.9828 -0.0033 0.0048 179.9909 -179.991 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 6786 NPrTT= 33229 LenC2= 5933 LenP2D= 19261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01467 0.01919 0.01945 0.02128 0.02139 0.02143 0.02150 0.02153 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02161 0.15060 0.16000 0.16000 0.16000 0.16000 0.16003 0.16080 0.16243 0.22000 0.22007 0.23481 0.23592 0.24932 0.24990 0.25000 0.25001 0.25026 0.25166 0.27323 0.31846 0.33003 0.34963 0.35056 0.35107 0.35148 0.35265 0.35275 0.35307 0.38880 0.42202 0.42391 0.42454 0.42530 0.46000 0.46251 0.46399 0.46470 0.46475 0.46477 0.46525 0.49894 RFO step: Lambda=-3.19100912D-06. 1 2 0.00065614 0.00000047 0.00000036 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.41976 3.42131 3.43367 2.83929 2.68409 2.68051 2.67961 2.67961 2.67221 2.65769 2.06594 2.67032 2.07079 2.67031 2.07079 2.66314 2.65750 2.06471 2.67219 2.07054 2.67219 2.07055 2.07053 2.13399 2.07962 2.06958 2.09982 2.09983 2.08320 2.08395 2.09779 2.10145 2.09320 2.08205 2.10793 2.09910 2.08721 2.09686 2.09910 2.08722 2.09685 2.11451 2.05614 2.11253 2.08161 2.07226 2.12932 2.06030 2.10129 2.12160 2.09789 2.08921 2.09608 2.09789 2.08921 2.09608 2.08918 2.09700 2.09701 -1.58562 1.58414 1.55594 -1.55749 -0.00003 3.14155 -3.14159 0.00000 -3.14156 0.00006 0.00000 -3.14157 -3.11668 0.03041 -0.00298 -3.13907 3.11667 -0.03039 0.00298 3.13909 -0.00001 -3.14159 3.14159 0.00001 -3.14158 0.00000 -0.00002 3.14156 0.00157 -3.13968 3.13763 -0.00361 -0.00156 3.13968 -3.13765 0.00359 3.14159 -0.00001 -0.00001 3.14157 3.14159 0.00001 0.00001 -3.14157 -0.00013 -3.14089 3.14112 0.00035 0.00012 3.14089 -3.14112 -0.00036 -0.00053 -0.00023 0.00049 -0.00065 -0.00009 0.00016 -0.00013 -0.00013 -0.00034 -0.00025 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00010 -0.00009 -0.00011 -0.00012 -0.00006 -0.00012 -0.00006 -0.00006 0.00023 -0.00016 -0.00007 -0.00002 -0.00002 0.00004 -0.00006 -0.00004 0.00009 -0.00011 0.00013 -0.00001 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00008 0.00012 -0.00020 0.00007 -0.00012 -0.00011 0.00023 -0.00021 0.00019 0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00000 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00067 0.00107 0.00166 -0.00011 -0.00017 0.00015 -0.00012 -0.00011 -0.00036 -0.00042 -0.00013 -0.00008 -0.00008 -0.00008 -0.00008 -0.00004 -0.00020 -0.00020 -0.00012 -0.00005 -0.00012 -0.00005 -0.00006 0.00007 0.00008 -0.00016 -0.00010 -0.00009 0.00018 -0.00020 0.00007 0.00014 -0.00040 0.00015 0.00025 -0.00013 -0.00006 0.00019 -0.00013 -0.00006 0.00019 -0.00010 -0.00027 0.00037 -0.00043 -0.00047 0.00090 -0.00085 0.00039 0.00045 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00016 0.00012 -0.00016 0.00012 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00021 0.00043 -0.00007 0.00015 -0.00020 -0.00043 0.00008 -0.00015 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 0.00004 -0.00010 -0.00018 -0.00014 -0.00005 0.00009 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00012 -0.00010 -0.00003 0.00019 0.00012 0.00010 0.00003 -0.00198 -0.00119 0.00074 -0.00155 -0.00004 0.00032 -0.00017 -0.00017 -0.00051 -0.00024 -0.00010 -0.00008 -0.00013 -0.00008 -0.00013 0.00027 -0.00003 -0.00017 -0.00014 -0.00011 -0.00013 -0.00011 -0.00010 0.00093 -0.00070 -0.00022 0.00001 0.00002 0.00003 -0.00010 -0.00020 0.00031 -0.00022 0.00055 -0.00033 0.00005 0.00057 -0.00061 0.00004 0.00057 -0.00061 0.00053 -0.00062 0.00009 -0.00026 -0.00023 0.00050 -0.00045 0.00075 -0.00030 -0.00017 0.00031 -0.00015 -0.00017 0.00031 -0.00014 0.00022 -0.00010 -0.00011 0.00099 -0.00137 0.00101 -0.00134 0.00009 0.00003 0.00006 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00156 -0.00250 0.00077 -0.00017 0.00154 0.00250 -0.00079 0.00017 -0.00002 -0.00007 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00076 -0.00038 0.00019 0.00057 0.00080 0.00041 -0.00017 -0.00056 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00076 0.00006 0.00038 -0.00032 -0.00078 -0.00008 -0.00038 0.00032 -0.00131 -0.00012 0.00240 -0.00166 -0.00022 0.00047 -0.00029 -0.00029 -0.00087 -0.00065 -0.00023 -0.00016 -0.00020 -0.00016 -0.00020 0.00023 -0.00023 -0.00037 -0.00026 -0.00016 -0.00025 -0.00016 -0.00016 0.00100 -0.00062 -0.00038 -0.00009 -0.00007 0.00021 -0.00030 -0.00014 0.00044 -0.00062 0.00070 -0.00008 -0.00008 0.00051 -0.00042 -0.00009 0.00051 -0.00042 0.00044 -0.00090 0.00046 -0.00069 -0.00070 0.00140 -0.00130 0.00114 0.00016 -0.00015 0.00032 -0.00017 -0.00015 0.00031 -0.00017 0.00025 -0.00012 -0.00013 0.00083 -0.00124 0.00085 -0.00122 0.00008 0.00002 0.00006 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00135 -0.00207 0.00070 -0.00002 0.00133 0.00206 -0.00072 0.00002 -0.00002 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00063 -0.00034 0.00009 0.00038 0.00066 0.00036 -0.00007 -0.00038 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00057 -0.00006 0.00028 -0.00035 -0.00059 0.00004 -0.00028 0.00035 3.41845 3.42118 3.43608 2.83762 2.68388 2.68098 2.67932 2.67932 2.67134 2.65703 2.06571 2.67016 2.07058 2.67015 2.07058 2.66338 2.65727 2.06435 2.67193 2.07039 2.67194 2.07039 2.07037 2.13499 2.07900 2.06920 2.09973 2.09976 2.08341 2.08365 2.09765 2.10189 2.09258 2.08275 2.10786 2.09902 2.08772 2.09644 2.09902 2.08772 2.09644 2.11495 2.05524 2.11299 2.08092 2.07156 2.13071 2.05900 2.10243 2.12175 2.09775 2.08952 2.09592 2.09775 2.08952 2.09591 2.08943 2.09687 2.09688 -1.58479 1.58289 1.55678 -1.55872 0.00004 3.14158 -3.14153 0.00000 -3.14158 0.00003 -0.00001 -3.14158 -3.11802 0.02835 -0.00228 -3.13909 3.11801 -0.02833 0.00226 3.13911 -0.00003 3.14154 -3.14156 0.00000 -3.14159 0.00000 -0.00002 3.14157 0.00093 -3.14001 3.13772 -0.00323 -0.00090 3.14004 -3.13772 0.00321 3.14156 -0.00003 -0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00045 -3.14094 3.14139 0.00000 -0.00047 3.14093 -3.14140 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000650 0.000125 0.002212 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.167135e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 6 10 11 5 6 7 8 9 10 11 16 13 17 14 18 12 12 19 15 20 15 21 22 1.8097 1.8105 1.817 1.5025 1.4204 1.4185 1.418 1.418 1.4141 1.4064 1.0932 1.4131 1.0958 1.4131 1.0958 1.4093 1.4063 1.0926 1.4141 1.0957 1.4141 1.0957 1.0957 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 5 5 14 2 2 6 3 3 7 10 10 11 8 8 15 9 9 15 13 13 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 9 9 4 10 10 11 16 16 13 17 17 14 18 18 6 12 12 7 12 12 11 19 19 15 20 20 15 21 21 14 22 22 122.2687 119.1533 118.5781 120.3107 120.3114 119.3585 119.4014 120.1946 120.4039 119.9314 119.2928 120.7758 120.2695 119.5886 120.1411 120.2697 119.5887 120.1408 121.1527 117.808 121.0392 119.2675 118.7317 122.0008 118.0465 120.395 121.5585 120.2005 119.7028 120.0967 120.2005 119.703 120.0965 119.7011 120.1491 120.1498 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 5 5 17 17 5 5 18 18 2 2 6 6 3 3 7 7 8 8 20 20 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 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 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 8 9 8 9 1 10 1 10 11 16 11 16 13 17 13 17 14 18 14 18 2 12 2 12 3 12 3 12 15 20 15 20 15 21 15 21 11 19 11 19 10 19 10 19 14 22 14 22 13 22 13 -90.8492 90.7643 89.1486 -89.2379 -0.002 179.9977 -179.9998 -0.0001 -179.998 0.0036 -0.0001 -179.9985 -178.5724 1.7426 -0.1706 -179.8556 178.5723 -1.7414 0.1705 179.8568 -0.0004 180.0002 -180.0001 0.0005 -179.9993 0.0 -0.001 179.9983 0.0898 -179.8901 179.7731 -0.2069 -0.0896 179.8905 -179.7742 0.2059 179.9999 -0.0007 -0.0006 -180.0012 179.9997 0.0003 0.0004 180.001 -0.0072 -179.9596 179.9726 0.0203 0.0071 179.9595 -179.9729 -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 0 250.48739999999987 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97475 1.00930 1.09251 0.92017 1.79915 1.78709 1.80211 0.22707 0.22807 0.22735 0.88405 0.73005 0.91527 0.83059 0.60959 0.94620 0.74382 1.22403 0.97462 1.00956 1.09224 0.91970 1.79649 1.78972 1.80231 0.22735 0.22778 0.22748 0.84953 0.76428 0.91651 0.79072 0.65667 0.95499 0.74382 1.22404 0.97442 1.00979 1.08947 0.92302 1.79915 1.78736 1.80238 0.22709 0.22793 0.22751 0.88351 0.73478 0.91713 0.85224 0.61005 0.95913 1.17428 0.81374 0.75774 0.35943 0.93904 0.91410 0.78630 -0.15178 -0.30908 0.22140 1.17426 0.81382 0.75370 0.40587 0.91208 0.79731 0.93702 -0.14687 0.23289 -0.16447 1.17431 0.81377 0.73493 0.71937 0.90707 0.83679 0.86542 0.03361 0.04844 0.25616 1.17433 0.81393 0.75084 0.52377 0.91100 0.94321 0.78574 0.05308 0.19824 0.22307 1.17436 0.81397 0.75396 0.52892 0.93050 0.76474 0.93605 0.06290 0.23397 0.17270 1.17436 0.81397 0.75395 0.52901 0.93045 0.76472 0.93607 0.06303 0.23398 0.17268 1.17433 0.81387 0.74408 0.62380 0.90263 0.85433 0.85044 -0.09084 -0.02672 0.24561 1.17435 0.81397 0.75222 0.60213 0.93323 0.83620 0.83664 -0.00293 -0.06024 0.25321 1.17431 0.81400 0.74883 0.52153 0.95487 0.89210 0.79626 0.17128 -0.07244 0.21066 1.17438 0.81412 0.75681 0.50658 0.92816 0.75450 0.94211 0.01254 0.23814 0.09432 1.17438 0.81412 0.75682 0.50665 0.92808 0.75445 0.94211 0.01257 0.23819 0.09438 1.17439 0.81413 0.75628 0.52067 0.94827 0.75575 0.91993 0.14527 0.23968 -0.03206 0.51258 0.20568 0.51867 0.23066 0.51868 0.23061 0.51036 0.20958 0.52006 0.24430 0.52010 0.24423 0.52016 0.24298 -1.5617 1.0173 0.0005 1.8638 -98.2525 -113.4776 -101.9845 -0.7676 0.0013 -0.0051 6.3190 -8.9060 2.5870 -0.7676 0.0013 -0.0051 -157.0158 38.1017 0.0015 -43.9503 11.2909 0.0027 -59.0589 12.5837 -0.0029 0.0110 -3765.8098 -1892.8476 -331.2521 -23.9592 -0.0269 -15.5628 -0.0323 -0.0677 -0.0676 -1063.2245 -706.8443 -392.1052 -0.0531 -0.0050 -8.0773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.48739999999987 AuxInfo=1/0/N:15,13,14,8,9,7,12,5,11,4,10,6,3,2,1/E:(2,3)(4,5)/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s2s6;s3s7;s10s11;s8;s9;s13s14;s7;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260853 0.000000 6.426451 5.531345 0.000000 2.795710 4.137545 4.115260 0.000000 3.125956 5.372794 5.300892 1.502485 0.000000 1.809657 2.815364 4.616803 1.420360 2.560000 0.000000 4.109610 4.624867 2.788930 1.418465 2.519115 2.440692 0.000000 3.726997 6.135568 6.033159 2.533502 1.417987 3.441470 3.383943 0.000000 3.725607 6.134808 6.034082 2.533512 1.417989 3.440847 3.384651 2.448050 0.000000 2.801517 1.810477 4.087372 2.459674 3.851386 1.414074 2.814664 4.705781 4.705373 0.000000 4.609431 4.071589 1.817021 2.445555 3.813188 2.799783 1.406387 4.653760 4.654310 2.413997 0.000000 4.121857 2.764860 2.781344 2.859619 4.361761 2.457795 2.460029 5.222516 5.222596 1.409275 1.406287 0.000000 4.694522 7.415731 7.270640 3.831538 2.455093 4.724550 4.646530 1.413072 2.825516 6.050832 5.980708 6.603722 0.000000 4.693419 7.415100 7.271401 3.831542 2.455093 4.724095 4.647043 2.825520 1.413068 6.050513 5.981132 6.603782 2.445532 0.000000 5.113068 7.982630 7.820245 4.341391 2.839148 5.253567 5.167482 2.450841 2.450835 6.625485 6.548138 7.199567 1.414064 1.414061 0.000000 4.969132 5.718053 2.926246 2.173638 2.709144 3.431473 1.093249 3.404704 3.405884 3.907909 2.178661 3.448844 4.478627 4.479521 4.932677 0.000000 3.873309 5.931393 5.857763 2.739273 2.178527 3.472740 3.437144 1.095814 3.440336 4.561742 4.525069 5.022139 2.180057 3.921328 3.444064 3.551217 0.000000 3.870952 5.930008 5.859441 2.739291 2.178530 3.471653 3.438376 3.440337 1.095814 4.561001 4.526068 5.022288 3.921324 2.180049 3.444056 3.553213 4.344318 0.000000 4.978126 2.883012 2.927479 3.952209 5.454354 3.447099 3.453547 6.289855 6.289937 2.176684 2.186261 1.092600 7.679958 7.680022 8.291986 4.356176 6.025805 6.025958 0.000000 5.428828 8.121985 7.968171 4.707054 3.445219 5.536279 5.457783 2.175236 3.921194 6.817409 6.744959 7.361451 1.095685 3.440016 2.180367 5.254608 2.506234 5.016999 8.411342 0.000000 5.427138 8.120965 7.969408 4.707063 3.445223 5.535592 5.458561 3.921199 2.175235 6.816908 6.745630 7.361550 3.440017 1.095687 2.180364 5.255963 5.017004 2.506228 8.411449 4.348004 0.000000 6.063430 9.026506 8.844946 5.437053 3.934827 6.326943 6.234895 3.443838 3.443836 7.708541 7.624252 8.295003 2.180923 2.180929 1.095679 5.933488 4.349585 4.349582 9.387357 2.513814 2.513821 0.000000 0.5346420 0.2953190 0.2042094 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= 180 180 180 181 181 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 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= 6786 NPrTT= 33229 LenC2= 5896 LenP2D= 19053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1840.51004080815 -1840.55954691890 -0.049506110747 -1840.70361735080 -0.144070431899 -1840.68934541081 0.014271939986 -1840.74354523520 -0.054199824394 -1840.75113515294 -0.007589917734 -1840.75131822003 -0.000183067089 -1840.75141291049 -0.000094690467 -1840.75141477398 -0.000001863488 -1840.75161853291 -0.000203758932 -1840.75161894193 -0.000000409017 -1840.75161881184 0.000000130095 -1840.75161898575 -0.000000173917 -1840.75161899055 -0.000000004794 -1840.75161899110 -0.000000000556 -1840.75161899116 -0.000000000053 -1840.75161899113 0.000000000027 -1840.75161899 17 1.835573575243e+03 -6.775576936115e+03 1.886246437753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327059. IVT= 127258 IEndB= 127258 NGot= 4160749568 MDV= 4002798050 LenX= 4002798050 LenY= 4002762265 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14420278e-01 4.00252584e-01 2.12271232e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015669307 -0.029390513 -0.000004007 0.019179365 -0.031745946 0.000000151 0.021111599 0.038289516 0.000005450 0.013902046 0.006753391 0.000013725 -0.009902066 -0.003261809 -0.000069191 0.007098112 0.007693815 0.000010898 0.001113782 0.011790338 0.000008805 -0.001540836 0.000498279 -0.012943857 -0.001727632 0.000448676 0.012915422 -0.004516362 0.021172563 0.000004021 -0.014614265 -0.028290683 -0.000005038 0.012285009 0.005429853 -0.000010493 -0.005568156 0.000351342 -0.009107853 -0.005423387 0.000371783 0.008972287 -0.013334624 -0.000100740 0.000130669 -0.003423001 0.001780175 0.000001629 0.004988025 -0.000297964 -0.003552971 0.004988969 -0.000290283 0.003576088 0.004002763 -0.001252223 0.000003494 -0.003074928 0.000053655 -0.005681311 -0.003123780 0.000041707 0.005734379 -0.006751328 -0.000044931 -0.000002295 0.038289516 0.010757038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1840.76662322055 -1840.76668088086 -0.000057660311 -1840.76667151968 0.000009361182 -1840.76668771454 -0.000016194856 -1840.76668797202 -0.000000257485 -1840.76668807945 -0.000000107428 -1840.76668808521 -0.000000005763 -1840.76668808584 -0.000000000629 -1840.76668808593 -0.000000000090 -1840.76668808594 -0.000000000002 -1840.76668809 10 1.834473142618e+03 -6.718613918573e+03 1.858415224971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327059. IVT= 127258 IEndB= 127258 NGot= 4160749568 MDV= 4002798050 LenX= 4002798050 LenY= 4002762265 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22400 0.97501 1.00951 1.09490 0.92156 1.79893 1.78597 1.80227 0.22731 0.22851 0.22754 0.87837 0.71108 0.91490 0.84831 0.63104 0.95822 0.74384 1.22400 0.97489 1.00986 1.09385 0.92326 1.79644 1.78830 1.80248 0.22765 0.22828 0.22770 0.84514 0.74124 0.91597 0.81768 0.67411 0.96862 0.74384 1.22401 0.97471 1.01017 1.09043 0.92864 1.79865 1.78623 1.80255 0.22750 0.22852 0.22779 0.87258 0.71396 0.91573 0.87448 0.64321 0.97618 1.17437 0.81383 0.75445 0.42448 0.91725 0.89771 0.77730 -0.13435 -0.28125 0.23230 1.17435 0.81391 0.75049 0.45202 0.88269 0.79126 0.92500 -0.14125 0.23686 -0.16266 1.17443 0.81382 0.73379 0.75104 0.88998 0.80844 0.85009 0.00116 0.04554 0.25505 1.17437 0.81397 0.75203 0.54098 0.90443 0.93804 0.77869 0.04180 0.19786 0.22565 1.17441 0.81402 0.75397 0.54848 0.92083 0.75775 0.92726 0.05775 0.24007 0.16435 1.17441 0.81402 0.75397 0.54847 0.92083 0.75774 0.92727 0.05773 0.24005 0.16436 1.17445 0.81391 0.74258 0.65611 0.88161 0.82426 0.83958 -0.11075 -0.02303 0.24738 1.17449 0.81398 0.75002 0.63578 0.91352 0.79806 0.82820 -0.03582 -0.05225 0.25158 1.17435 0.81404 0.75085 0.53733 0.95668 0.88084 0.78962 0.16967 -0.05429 0.21339 1.17442 0.81415 0.75662 0.51985 0.91697 0.75088 0.93444 0.01452 0.24280 0.09061 1.17442 0.81415 0.75662 0.51985 0.91697 0.75088 0.93444 0.01451 0.24280 0.09061 1.17443 0.81417 0.75622 0.53571 0.94099 0.74969 0.90945 0.14113 0.24315 -0.02939 0.50882 0.20868 0.51456 0.24027 0.51456 0.24027 0.50601 0.20754 0.51539 0.25375 0.51539 0.25375 0.51541 0.25203 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 Cl Cl Cl C C C C C C C C C C C C H H H H H H H 0.018722 -0.003317 -0.039179 0.423909 0.277327 -0.323348 -0.367817 -0.358879 -0.358834 -0.046101 -0.077552 -0.232467 -0.215260 -0.215251 -0.235541 0.282506 0.245173 0.245173 0.286442 0.230866 0.230866 0.232564 0.00000 -7.32569191e-01 4.26773170e-01 1.50830046e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8620 1.0847 0.0000 2.1549 -98.1494 -115.2317 -102.4762 -1.0930 -0.0003 -0.0059 7.1364 -9.9460 2.8096 -1.0930 -0.0003 -0.0059 -170.2850 38.1906 -0.0154 -49.6520 11.2865 -0.0041 -63.2839 13.1233 -0.0076 0.0193 -3944.5694 -2001.1804 -337.5110 -30.9699 0.0179 -21.4009 0.1812 0.0216 0.1331 -1131.3619 -742.9362 -412.9829 -0.0035 0.0147 -9.0110 0 -1840.7666881 7.646E-9 2.409E-4 5.3057086,-7.3945869,2.0888783,-0.8126336,-0.0002259,-0.0044021 C01 [X(C12H7Cl3)] -0.7325692 0.4267732 0.0000151 @ 0.000240144 0.000467198 -0.000001552 -0.000046461 0.000239460 -0.000000284 0.000228660 0.000434233 0.000000025 -0.000716737 -0.000595647 -0.000003537 0.000415495 0.000346613 0.000003951 0.000194585 -0.000218924 0.000004297 0.000119729 0.000398159 -0.000002421 0.000147729 -0.000100017 0.000127028 0.000147981 -0.000104934 -0.000126483 -0.000557097 -0.000290723 0.000001413 -0.000599786 -0.000794829 0.000000372 0.000504420 0.000082851 0.000000027 -0.000011912 0.000029221 -0.000040713 -0.000011896 0.000029674 0.000044084 0.000118848 -0.000052754 -0.000004175 0.000094237 -0.000023902 -0.000000679 -0.000104607 0.000036615 0.000019750 -0.000104446 0.000036262 -0.000020232 -0.000109860 0.000076737 -0.000000566 -0.000003501 -0.000001823 0.000068873 -0.000002545 -0.000001267 -0.000069714 0.000057022 0.000007799 0.000000537 250.48739999999987 AuxInfo=1/0/N:15,13,14,8,9,7,12,5,11,4,10,6,3,2,1/E:(2,3)(4,5)/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s2s6;s3s7;s10s11;s8;s9;s13s14;s7;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000041555 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.48739999999987 0 1 AuxInfo=1/0/N:15,13,14,8,9,7,12,5,11,4,10,6,3,2,1/E:(2,3)(4,5)/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s2s6;s3s7;s10s11;s8;s9;s13s14;s7;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2263.inp" -scrdir="/scratch/" chk=000041555-Freq.chk nprocshared=8 mem=31GB #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 000041555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000818 0.000237 0.004726 0.001308 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.251842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.9588570516 188 424 188 65 65 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 0 250.48739999999987 AuxInfo=1/0/N:15,13,14,8,9,7,12,5,11,4,10,6,3,2,1/E:(2,3)(4,5)/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s2s6;s3s7;s10s11;s8;s9;s13s14;s7;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260853 0.000000 6.426452 5.531345 0.000000 2.795710 4.137545 4.115260 0.000000 3.125956 5.372794 5.300893 1.502485 0.000000 1.809658 2.815364 4.616802 1.420359 2.560000 0.000000 4.109610 4.624867 2.788931 1.418465 2.519115 2.440692 0.000000 3.726997 6.135568 6.033158 2.533502 1.417986 3.441469 3.383942 0.000000 3.725607 6.134808 6.034082 2.533512 1.417989 3.440847 3.384651 2.448050 0.000000 2.801517 1.810478 4.087372 2.459673 3.851386 1.414074 2.814664 4.705780 4.705372 0.000000 4.609431 4.071589 1.817021 2.445555 3.813188 2.799782 1.406387 4.653759 4.654310 2.413997 0.000000 4.121857 2.764860 2.781344 2.859619 4.361761 2.457795 2.460030 5.222516 5.222596 1.409275 1.406288 0.000000 4.694522 7.415731 7.270640 3.831538 2.455093 4.724550 4.646530 1.413073 2.825517 6.050832 5.980708 6.603722 0.000000 4.693420 7.415100 7.271402 3.831543 2.455094 4.724095 4.647043 2.825520 1.413068 6.050513 5.981132 6.603782 2.445533 0.000000 5.113068 7.982630 7.820245 4.341391 2.839148 5.253567 5.167481 2.450841 2.450835 6.625485 6.548137 7.199567 1.414064 1.414061 0.000000 4.969133 5.718053 2.926246 2.173638 2.709144 3.431474 1.093249 3.404704 3.405885 3.907909 2.178661 3.448844 4.478628 4.479522 4.932677 0.000000 3.873310 5.931392 5.857762 2.739273 2.178527 3.472740 3.437143 1.095815 3.440337 4.561741 4.525068 5.022139 2.180058 3.921329 3.444064 3.551217 0.000000 3.870951 5.930008 5.859441 2.739291 2.178531 3.471653 3.438376 3.440336 1.095813 4.561001 4.526068 5.022288 3.921325 2.180049 3.444055 3.553214 4.344318 0.000000 4.978126 2.883012 2.927479 3.952209 5.454354 3.447099 3.453547 6.289855 6.289937 2.176685 2.186262 1.092600 7.679959 7.680023 8.291986 4.356176 6.025804 6.025958 0.000000 5.428828 8.121984 7.968170 4.707054 3.445218 5.536278 5.457782 2.175236 3.921193 6.817408 6.744958 7.361451 1.095684 3.440016 2.180367 5.254608 2.506234 5.016998 8.411342 0.000000 5.427138 8.120965 7.969408 4.707064 3.445223 5.535593 5.458561 3.921199 2.175236 6.816908 6.745630 7.361550 3.440017 1.095687 2.180364 5.255964 5.017005 2.506228 8.411450 4.348004 0.000000 6.063430 9.026505 8.844946 5.437052 3.934826 6.326943 6.234894 3.443837 3.443836 7.708541 7.624251 8.295002 2.180923 2.180928 1.095679 5.933488 4.349585 4.349581 9.387357 2.513814 2.513821 0.000000 C12H7Cl3 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 0 250.48739999999987 AuxInfo=1/0/N:15,13,14,8,9,7,12,5,11,4,10,6,3,2,1/E:(2,3)(4,5)/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s2s6;s3s7;s10s11;s8;s9;s13s14;s7;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5346419 0.2953191 0.2042094 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= 6786 NPrTT= 33229 LenC2= 5896 LenP2D= 19053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1840.55793454933 -1840.59800112879 -0.040066579459 -1840.72093929815 -0.122938169356 -1840.70672349410 0.014215804048 -1840.75679215879 -0.050068664686 -1840.76626064117 -0.009468482381 -1840.76644063581 -0.000179994648 -1840.76652941414 -0.000088778323 -1840.76653261596 -0.000003201826 -1840.76653339460 -0.000000778638 -1840.76669274445 -0.000159349848 -1840.76669315889 -0.000000414436 -1840.76669311711 0.000000041771 -1840.76669318000 -0.000000062883 -1840.76669318134 -0.000000001340 -1840.76669318172 -0.000000000382 -1840.76669318174 -0.000000000024 -1840.76669318173 0.000000000013 -1840.76669318 18 1.834473113419e+03 -6.718613907055e+03 1.858415243402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327363. IVT= 127562 IEndB= 127562 NGot= 4160749568 MDV= 4002797746 LenX= 4002797746 LenY= 4002761961 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= 17766 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206630. 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= 17766 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= 1.16D-14 1.45D-09 XBig12= 3.75D+02 8.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.16D-14 1.45D-09 XBig12= 5.28D+01 1.16D+00. 66 vectors produced by pass 2 Test12= 1.16D-14 1.45D-09 XBig12= 6.50D-01 1.56D-01. 66 vectors produced by pass 3 Test12= 1.16D-14 1.45D-09 XBig12= 1.28D-03 5.31D-03. 60 vectors produced by pass 4 Test12= 1.16D-14 1.45D-09 XBig12= 3.43D-07 7.87D-05. 15 vectors produced by pass 5 Test12= 1.16D-14 1.45D-09 XBig12= 4.35D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.45D-09 XBig12= 1.01D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 341 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.902 4.765 155.900 -0.001 -0.023 99.413 358.306 12.360 298.061 -0.005 -0.070 192.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT799.500S Tue May 9 04:48:58 2017 -100.72242 -100.71952 -100.71937 -9.99651 -9.99262 -9.99003 -9.95722 -9.94794 -9.94131 -9.93473 -9.91956 -9.91955 -9.91839 -9.91825 -9.91792 -9.20131 -9.19852 -9.19821 -7.02753 -7.02445 -7.02442 -7.01326 -7.01258 -7.01047 -7.01030 -7.01008 -7.00934 -0.85380 -0.81354 -0.80032 -0.78476 -0.76261 -0.72022 -0.68645 -0.68008 -0.67038 -0.59487 -0.56064 -0.55780 -0.53813 -0.48667 -0.47083 -0.46816 -0.43198 -0.41903 -0.41750 -0.40846 -0.39663 -0.38756 -0.38354 -0.36543 -0.36169 -0.33643 -0.33316 -0.31802 -0.31776 -0.30782 -0.29415 -0.28387 -0.28180 -0.27336 -0.24754 -0.23758 -0.23561 -0.23026 -0.07397 -0.06977 -0.06027 -0.05298 -0.04710 -0.02589 0.01139 0.06278 0.08482 0.08791 0.11112 0.12285 0.13054 0.13245 0.14321 0.14349 0.15529 0.18221 0.18878 0.19361 0.20214 0.22346 0.23976 0.24927 0.26586 0.26778 0.27524 0.28543 0.30156 0.30314 0.30441 0.32943 0.33474 0.34399 0.34611 0.35669 0.36147 0.36494 0.36542 0.37473 0.38153 0.38305 0.38992 0.39538 0.40366 0.42220 0.42982 0.43453 0.44811 0.45349 0.46118 0.48842 0.50250 0.51207 0.53260 0.53968 0.54176 0.57864 0.58407 0.60527 0.60602 0.63291 0.64124 0.64319 0.64788 0.66997 0.68030 0.68291 0.71398 0.71893 0.73764 0.75466 0.77284 0.82055 0.85639 0.86714 0.87383 0.90304 0.90676 0.92444 0.93991 0.97753 0.99837 1.00704 1.02243 1.08758 1.11488 1.12929 1.14712 1.18207 1.20691 1.23724 1.25366 1.30387 1.38432 1.48945 5.85058 5.85269 5.86116 5.88022 5.88718 5.89217 5.89443 5.90958 5.96023 8.71996 8.82175 8.91368 22.21788 22.40174 22.48568 22.53607 22.54040 22.59394 22.63512 22.64078 22.65585 22.65727 22.75768 22.76664 217.61453 217.72793 217.82996 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 Cl Cl Cl C C C C C C C C C C C C H H H H H H H 0.018758 -0.003319 -0.039170 0.423949 0.277184 -0.323420 -0.367760 -0.358832 -0.358786 -0.046125 -0.077537 -0.232465 -0.215257 -0.215247 -0.235532 0.282481 0.245171 0.245172 0.286443 0.230866 0.230866 0.232562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C C C C C C 0.018758 -0.003319 -0.039170 0.423949 0.277184 -0.323420 -0.085279 -0.113661 -0.113615 -0.046125 -0.077537 0.053978 0.015608 0.015618 -0.002970 0.00000 -7.15148580e-01 4.55652101e-01 9.11383962e-05 2.06901592e+02 4.76532838e+00 1.55900199e+02 -1.36733793e-03 -2.26744249e-02 9.94130572e+01 -35.9578 -5.6707 -0.0022 0.0003 0.0020 3.3242 7.7206 53.3610 59.6681 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 -35.9161 53.3473 59.6681 90.1219 164.3369 166.2185 192.5692 229.8847 252.7197 272.5498 316.0213 338.4837 386.8039 397.3867 439.6721 525.1341 538.3395 571.9292 580.9057 615.4536 627.2475 703.3469 725.2726 759.7833 779.7306 799.4277 851.0633 863.7330 885.6793 921.7498 974.5719 987.6499 997.4082 998.3446 1027.1168 1078.8505 1083.9456 1108.9401 1174.0231 1181.9599 1188.4295 1273.4172 1311.4134 1345.0960 1370.1411 1376.6172 1407.4680 1429.1476 1484.8952 1549.2035 1579.6477 1585.2009 1611.9213 3126.2492 3132.1113 3143.4196 3152.7430 3167.1115 3172.8307 3182.8776 4.0006 10.6013 7.3293 9.2014 6.6737 16.4537 26.6427 5.1408 5.2085 10.1835 24.6213 6.1882 7.9150 2.8269 5.6387 7.2092 5.4200 4.7933 4.2708 6.2969 7.4016 1.7549 4.8791 2.8951 3.6187 7.5661 1.2457 1.4175 1.4185 1.3976 1.3860 6.1969 1.3466 6.8286 2.4658 1.6015 3.9610 1.6661 1.0529 1.8922 1.1225 2.2357 1.3591 10.4662 7.1372 3.4037 3.3760 2.1947 2.6196 7.4051 8.5541 6.0503 6.2614 1.0847 1.0879 1.0927 1.0970 1.1019 1.0932 1.0938 0.0030 0.0178 0.0154 0.0440 0.1062 0.2678 0.5821 0.1601 0.1960 0.4457 1.4488 0.4177 0.6977 0.2630 0.6422 1.1713 0.9255 0.9238 0.8491 1.4053 1.7157 0.5115 1.5121 0.9847 1.2963 2.8489 0.5316 0.6231 0.6556 0.6996 0.7756 3.5615 0.7893 4.0100 1.5327 1.0983 2.7420 1.2072 0.8550 1.5575 0.9341 2.1360 1.3771 11.1569 7.8942 3.8004 3.9403 2.6410 3.4031 10.4713 12.5761 8.9577 9.5854 6.2461 6.2882 6.3613 6.4245 6.5119 6.4842 6.5286 0.0001 0.1232 0.4075 0.0206 0.0592 0.8159 0.0262 0.0427 0.0661 0.0085 0.4289 2.4556 4.0848 0.0370 0.8552 15.6981 3.6261 2.4991 45.0509 0.8731 11.1508 47.9202 4.4177 83.4158 5.2441 10.4897 0.0000 25.6444 11.6725 0.1009 0.0476 4.8820 0.9878 35.6728 22.7859 8.1537 8.1330 35.1775 0.0124 8.1235 0.6614 11.1988 0.4872 3.6651 0.0125 56.9454 62.8907 8.9099 12.2336 58.0871 43.6866 1.3527 1.2292 1.2825 0.2222 15.9579 32.4065 20.6733 0.0200 1.4176 17 17 17 6 6 6 6 6 6 6 6 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