Gaussian 09 GINC-KIMIK2023 CBGUSER 000194008 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 280.6110095999999 0 1 AuxInfo=1/0/N:13,14,17,12,15,11,10,16,1,3,4,5,8,9,6,7,2/E:(10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2,15.1,16.1/rA:21ClSFFFO1O1NN2C3C3C3C3C3C3CC3HHHH/rB:;;;;s2;s2;;s2;s2;s8s10;;s11s12;s10;s1s12s14;s3s4s5s12;s8s9;s13;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13833.inp" -scrdir="/scratch/" chk=000194008.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 4 5 8 8 8 9 10 10 11 12 12 12 13 14 14 17 15 6 7 9 10 16 16 16 11 17 20 17 11 14 13 13 15 16 18 15 19 21 1.709 1.4365 1.4365 1.7196 1.7553 1.3417 1.3414 1.3414 1.415 1.4305 1.0211 1.2799 1.4024 1.3989 1.4212 1.3863 1.4084 1.5129 1.0911 1.3941 1.0985 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 9 11 11 17 2 2 2 11 8 8 10 13 13 15 11 11 12 10 10 15 1 1 12 3 3 3 4 4 5 8 8 9 2 2 2 2 2 2 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 7 9 10 9 10 10 17 20 20 17 11 14 14 10 13 13 15 16 16 12 18 18 15 19 19 12 14 14 4 5 12 5 12 12 9 21 21 120.4673 108.2762 108.2211 108.2777 108.2209 101.7884 122.8483 117.9941 119.1576 126.6251 123.1281 117.307 119.5648 121.5461 117.8011 120.6528 120.059 122.3464 117.5946 119.1128 119.8734 121.0137 119.7808 120.8065 119.4127 118.7219 120.4484 120.8297 104.1152 104.1203 116.0442 104.5366 113.4005 113.4019 124.064 113.4619 122.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 6 6 7 7 9 9 17 17 20 20 11 11 20 20 2 2 2 2 14 14 2 2 11 11 8 8 10 10 15 15 16 16 13 13 16 16 13 13 13 15 15 15 10 10 19 19 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 17 17 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 11 14 11 14 11 14 10 13 10 13 9 21 9 21 8 21 8 13 8 13 15 19 15 19 12 18 12 18 11 18 11 18 1 14 1 14 3 4 5 3 4 5 1 12 1 12 113.9081 -113.914 -0.0028 -113.9479 66.0483 113.9573 -66.0465 0.0039 -179.9999 0.0005 179.996 179.9953 -0.0092 0.0009 -179.9975 -179.9939 0.0077 0.0008 179.999 -0.0032 -179.9986 -179.9993 0.0053 -179.9927 0.0073 0.0036 -179.9963 179.9947 0.0108 -0.0097 -179.9937 0.0052 179.989 179.9913 -0.025 179.9906 0.0037 0.0039 -179.9831 -0.009 120.4712 -120.4973 179.9774 -59.5424 59.4891 -179.9949 -0.0081 0.005 179.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 7021 NPrTT= 35878 LenC2= 6072 LenP2D= 19840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.01120 0.01388 0.01489 0.01601 0.01629 0.01820 0.01890 0.02008 0.02050 0.02091 0.02128 0.02136 0.02178 0.07671 0.10233 0.10688 0.10873 0.11958 0.14820 0.16005 0.16011 0.16039 0.16115 0.16450 0.18936 0.22368 0.23438 0.24057 0.24891 0.24998 0.25000 0.25002 0.25187 0.26435 0.27660 0.30451 0.33036 0.33905 0.34621 0.34996 0.38467 0.39852 0.40253 0.41896 0.42921 0.44158 0.44760 0.45979 0.46070 0.50551 0.56807 0.56897 0.59998 0.67564 0.74863 1.02212 RFO step: Lambda=-1.05545404D-05. 1 2 3 0.00103390 0.00000127 0.00000000 0.00000125 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.40821 3.06104 3.06104 3.62192 3.58778 2.67770 2.66591 2.66590 2.66635 2.62345 1.93100 2.49723 2.67313 2.65246 2.67509 2.65918 2.68461 2.85915 2.06821 2.65863 2.06696 2.07931 2.09537 1.89176 1.88424 1.89177 1.88424 1.79293 2.20806 2.03912 2.03600 2.02770 2.10524 2.04853 2.12942 2.13371 2.08987 2.05961 2.08687 2.06725 2.12907 2.11256 2.09626 2.07437 2.07911 2.10452 2.09956 2.12517 2.05920 2.09881 1.85367 1.85368 1.94706 1.86609 1.96769 1.96769 2.29873 1.99006 1.99440 1.99125 -1.99132 -0.00004 -1.99673 1.14486 1.99681 -1.14479 0.00004 -3.14156 -0.00003 3.14155 3.14158 -0.00003 0.00002 -3.14157 -3.14159 0.00000 0.00002 -3.14157 -0.00001 -3.14159 3.14159 0.00001 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -0.00001 3.14159 3.14157 -0.00001 -3.14158 0.00003 0.00002 -3.14155 -0.00021 2.08383 -2.08426 3.14137 -1.05778 1.05732 3.14158 -0.00003 -0.00001 3.14156 0.00061 -0.00111 -0.00111 0.00086 -0.00038 0.00072 0.00079 0.00079 -0.00034 0.00014 0.00000 -0.00029 0.00046 0.00012 0.00000 -0.00024 -0.00007 -0.00010 0.00005 -0.00027 0.00008 0.00005 -0.00021 -0.00001 0.00025 -0.00001 0.00025 -0.00029 -0.00007 0.00006 0.00001 0.00018 0.00012 0.00014 -0.00025 0.00012 0.00002 -0.00013 0.00008 -0.00007 -0.00001 0.00015 -0.00009 -0.00005 0.00026 -0.00021 -0.00005 0.00008 0.00002 -0.00010 0.00006 0.00006 0.00001 0.00007 -0.00009 -0.00009 -0.00005 0.00004 0.00001 0.00015 -0.00015 0.00000 0.00005 0.00005 -0.00005 -0.00005 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00093 -0.00093 0.00552 -0.00431 -0.00049 -0.00022 -0.00022 -0.00041 0.00045 -0.00002 -0.00034 0.00054 0.00033 -0.00020 -0.00082 0.00040 0.00087 0.00022 -0.00033 0.00019 0.00016 -0.00029 -0.00049 0.00081 -0.00049 0.00081 -0.00037 -0.00027 0.00002 0.00025 -0.00079 0.00099 -0.00022 -0.00077 0.00035 -0.00035 0.00000 0.00057 -0.00107 0.00050 0.00018 -0.00012 -0.00006 0.00101 -0.00061 -0.00040 0.00067 0.00033 -0.00100 0.00036 0.00036 -0.00131 0.00115 -0.00021 -0.00021 0.00009 -0.00033 0.00024 0.00056 -0.00055 0.00001 0.00039 0.00039 -0.00040 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00061 0.00059 -0.00003 -0.00063 0.00058 0.00002 -0.00001 0.00002 -0.00001 0.00151 -0.00113 -0.00113 0.00195 -0.00084 0.00131 0.00116 0.00115 -0.00045 0.00024 -0.00001 -0.00045 0.00070 0.00053 0.00050 0.00016 -0.00060 -0.00030 -0.00017 -0.00029 0.00003 -0.00005 -0.00083 -0.00019 0.00097 -0.00019 0.00097 -0.00073 -0.00013 0.00035 -0.00022 0.00062 0.00031 0.00043 -0.00074 0.00035 0.00017 -0.00052 -0.00028 0.00118 -0.00090 0.00076 -0.00067 -0.00009 0.00094 -0.00082 -0.00012 -0.00032 0.00049 -0.00017 0.00034 0.00033 0.00151 -0.00100 -0.00058 -0.00058 -0.00041 0.00015 0.00026 0.00067 -0.00068 0.00000 0.00016 0.00015 -0.00017 -0.00017 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00009 0.00000 0.00004 -0.00005 0.00002 0.00111 -0.00107 0.00007 0.00116 -0.00102 -0.00006 0.00003 -0.00006 0.00003 0.00092 -0.00207 -0.00207 0.00747 -0.00514 0.00083 0.00093 0.00093 -0.00085 0.00068 -0.00003 -0.00079 0.00123 0.00086 0.00030 -0.00066 -0.00020 0.00057 0.00006 -0.00062 0.00022 0.00012 -0.00113 -0.00068 0.00178 -0.00068 0.00178 -0.00110 -0.00040 0.00038 0.00003 -0.00018 0.00130 0.00021 -0.00151 0.00069 -0.00018 -0.00051 0.00029 0.00011 -0.00040 0.00094 -0.00080 -0.00015 0.00195 -0.00143 -0.00052 0.00034 0.00082 -0.00116 0.00070 0.00069 0.00020 0.00015 -0.00079 -0.00079 -0.00032 -0.00018 0.00050 0.00123 -0.00122 0.00000 0.00055 0.00055 -0.00057 -0.00057 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00000 0.00003 -0.00003 0.00001 0.00050 -0.00047 0.00004 0.00053 -0.00044 -0.00004 0.00002 -0.00004 0.00002 3.40913 3.05898 3.05898 3.62939 3.58263 2.67853 2.66684 2.66683 2.66549 2.62413 1.93097 2.49644 2.67436 2.65332 2.67539 2.65852 2.68441 2.85972 2.06827 2.65801 2.06718 2.07943 2.09424 1.89109 1.88603 1.89109 1.88602 1.79183 2.20766 2.03950 2.03603 2.02753 2.10654 2.04874 2.12791 2.13441 2.08969 2.05909 2.08716 2.06736 2.12866 2.11350 2.09546 2.07422 2.08106 2.10309 2.09904 2.12551 2.06002 2.09765 1.85437 1.85437 1.94726 1.86624 1.96690 1.96690 2.29841 1.98988 1.99490 1.99248 -1.99255 -0.00004 -1.99618 1.14541 1.99624 -1.14536 0.00003 -3.14157 -0.00003 3.14156 3.14158 -0.00002 0.00002 -3.14157 -3.14159 0.00001 0.00002 -3.14158 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00001 3.14158 -0.00002 3.14158 3.14159 0.00001 -3.14152 0.00003 0.00005 -3.14159 -0.00020 2.08432 -2.08473 3.14141 -1.05725 1.05688 3.14154 -0.00001 -0.00005 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001114 0.000251 0.003610 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.505673e-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 1 2 2 2 2 3 4 5 8 8 8 9 10 10 11 12 12 12 13 14 14 17 15 6 7 9 10 16 16 16 11 17 20 17 11 14 13 13 15 16 18 15 19 21 1.8035 1.6198 1.6198 1.9166 1.8986 1.417 1.4107 1.4107 1.411 1.3883 1.0218 1.3215 1.4146 1.4036 1.4156 1.4072 1.4206 1.513 1.0944 1.4069 1.0938 1.1003 -DE/DX = 0.0006|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 6 6 6 7 7 9 11 11 17 2 2 2 11 8 8 10 13 13 15 11 11 12 10 10 15 1 1 12 3 3 3 4 4 5 8 8 9 2 2 2 2 2 2 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 7 9 10 9 10 10 17 20 20 17 11 14 14 10 13 13 15 16 16 12 18 18 15 19 19 12 14 14 4 5 12 5 12 12 9 21 21 120.0557 108.39 107.9592 108.3904 107.9588 102.7273 126.5125 116.8332 116.6543 116.1788 120.6214 117.3719 122.0067 122.2526 119.7406 118.0068 119.5687 118.4448 121.9865 121.0407 120.1068 118.8526 119.124 120.58 120.296 121.7634 117.9835 120.2531 106.2077 106.2081 111.5583 106.9192 112.7403 112.7403 131.7074 114.022 114.2705 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 7 10 6 6 7 7 9 9 17 17 20 20 11 11 20 20 2 2 2 2 14 14 2 2 11 11 8 8 10 10 15 15 16 16 13 13 16 16 13 13 13 15 15 15 10 10 19 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 17 17 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 11 14 11 14 11 14 10 13 10 13 9 21 9 21 8 21 8 13 8 13 15 19 15 19 12 18 12 18 11 18 11 18 1 14 1 14 3 4 5 3 4 5 1 12 1 114.0901 -114.0944 -0.0023 -114.4043 65.5955 114.4087 -65.5916 0.0021 -179.9982 -0.0016 179.9975 179.9993 -0.0015 0.0013 -179.999 -179.9996 0.0001 0.0011 -179.9987 -0.0004 -179.9996 -180.0001 0.0007 -179.9992 0.0007 0.0005 180.0004 -179.9999 -0.0002 -0.0007 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22401 0.97487 1.00885 1.09641 0.92062 1.79461 1.79187 1.80228 0.22706 0.22748 0.22705 0.83035 0.79367 0.92066 0.72239 0.67206 0.93048 0.74090 1.22758 0.97501 1.00613 1.14553 0.42527 1.79927 1.79892 1.80157 0.20858 0.20868 0.20698 0.74305 0.73354 0.76917 0.46945 0.47510 0.23627 1.13095 0.86127 1.02863 0.89340 1.37717 1.15619 1.41497 0.46817 0.30866 0.49534 1.13096 0.86126 1.02920 0.89782 1.33963 1.37186 1.23419 0.43680 0.45838 0.36235 1.13096 0.86126 1.02920 0.89781 1.33982 1.37149 1.23437 0.43692 0.45809 0.36248 1.13256 0.85901 0.96223 1.01439 1.22160 1.16425 1.02037 0.44686 0.38606 0.29556 1.13256 0.85901 0.96223 1.01439 1.22154 1.16395 1.02073 0.44681 0.38585 0.29582 1.15912 0.83118 0.81984 0.75910 0.96847 0.97703 1.17186 0.11422 0.19574 0.47755 1.15973 0.83030 0.87894 0.79214 1.12427 0.90157 0.92898 0.34315 -0.04271 0.30891 1.17416 0.81382 0.74075 0.58221 0.89408 0.92924 0.86276 -0.01382 0.09700 0.22949 1.17433 0.81394 0.76285 0.28902 0.90244 0.86948 0.81980 -0.26631 -0.17982 0.19298 1.17425 0.81393 0.75564 0.36842 0.88329 0.92920 0.83157 -0.07754 -0.34888 0.20832 1.17428 0.81401 0.74542 0.59814 0.90428 0.95397 0.78926 0.12678 0.23202 0.23270 1.17434 0.81397 0.75340 0.53019 0.90363 0.96401 0.76005 -0.07954 0.15470 0.18290 1.17429 0.81385 0.74348 0.67477 0.90605 0.86881 0.84542 0.08870 -0.01754 0.25188 1.17461 0.81379 0.82086 0.24066 0.93100 0.72682 0.72987 0.11473 0.10818 0.08300 1.17449 0.81432 0.78579 0.39852 0.83056 0.95469 0.76255 0.16431 0.07819 0.17973 0.51021 0.21574 0.50297 0.20132 0.49108 0.18066 0.50399 0.23825 -1.8100 -6.4216 -0.0045 6.6718 -142.3065 -95.1569 -118.3403 -16.8700 -0.0174 0.0073 -23.7053 23.4443 0.2610 -16.8700 -0.0174 0.0073 -89.0391 -112.9224 -0.0817 1.3752 -67.4180 -0.0498 -30.9018 -31.2730 -0.0244 0.0093 -4989.8463 -1185.7696 -291.9555 -105.3825 -0.8267 -54.5414 -0.2146 -0.7674 -0.3730 -950.7786 -875.8997 -297.4824 -0.0809 -0.2481 -2.8499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.6110095999999 AuxInfo=1/0/N:13,14,17,12,15,11,10,16,1,3,4,5,8,9,6,7,2/E:(10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2,15.1,16.1/rA:21ClSFFFO1O1NN2C3C3C3C3C3C3CC3HHHH/rB:;;;;s2;s2;;s2;s2;s8s10;;s11s12;s10;s1s12s14;s3s4s5s12;s8s9;s13;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566796 0.000000 4.593110 6.848948 0.000000 3.179193 6.893696 2.261400 0.000000 3.178760 6.893665 2.261402 2.266876 0.000000 5.886694 1.619834 7.604739 7.266197 7.691449 0.000000 5.886656 1.619834 7.604618 7.691535 7.266145 2.806422 0.000000 6.052257 3.165395 4.920381 5.865740 5.865942 4.215004 4.215058 0.000000 7.038644 1.916635 7.187709 7.721001 7.721079 2.873373 2.873380 2.472802 0.000000 4.070336 1.898570 4.993068 5.045232 5.045210 2.850429 2.850423 2.474277 2.980173 0.000000 4.641292 2.888160 4.118092 4.712834 4.712956 3.889937 3.889965 1.410970 3.110503 1.414559 0.000000 2.822856 4.703830 2.423327 2.435056 2.435051 5.416632 5.416620 3.739097 5.485285 2.805777 2.457313 0.000000 4.122346 4.194710 2.705117 3.499873 3.500043 5.071107 5.071119 2.444672 4.512765 2.426002 1.415594 1.407178 0.000000 2.759217 2.832869 4.871157 4.398121 4.397956 3.406316 3.406273 3.762686 4.302055 1.403621 2.464922 2.451832 2.823863 0.000000 1.803547 4.155278 3.758646 3.083298 3.083093 4.711058 4.711032 4.249119 5.394190 2.423158 2.838251 1.420635 2.443628 1.406886 0.000000 3.181358 6.216646 1.416980 1.410739 1.410734 6.882688 6.882662 4.952305 6.920160 4.318333 3.825560 1.512995 2.509481 3.851374 2.566034 0.000000 6.970347 2.766691 6.304159 7.133799 7.133959 3.784354 3.784393 1.388268 1.321475 2.992953 2.499818 4.953533 3.760013 4.396109 5.205250 6.263132 0.000000 4.982303 5.068369 2.273633 3.698013 3.698304 5.964256 5.964274 2.679025 5.051198 3.425177 2.180830 2.159705 1.094448 3.918216 3.429997 2.681861 4.067201 0.000000 2.878860 2.929126 5.864158 5.138479 5.138234 3.224496 3.224414 4.646660 4.694534 2.174541 3.453666 3.445022 3.917645 1.093788 2.174461 4.737630 5.058589 5.012003 0.000000 6.575149 4.186452 4.645357 5.914406 5.914690 5.188982 5.189049 1.021841 3.322601 3.368356 2.082456 3.996568 2.593945 4.545925 4.789869 4.969768 2.060150 2.386704 5.507178 0.000000 8.002334 3.778381 6.891011 7.925519 7.925726 4.692638 4.692685 2.093249 2.037737 4.078606 3.425646 5.827065 4.532931 5.478678 6.217577 7.034654 1.100324 4.617391 6.158795 2.296435 0.000000 0.7034383 0.2262834 0.1852408 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= 187 187 187 187 187 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 7021 NPrTT= 35878 LenC2= 6013 LenP2D= 19485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.72D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1722.90978189322 -1722.52890302967 0.380878863554 -1723.11900508825 -0.590102058584 -1723.26237499849 -0.143369910234 -1723.42023395541 -0.157858956924 -1723.43809930257 -0.017865347161 -1723.44425798094 -0.006158678365 -1723.44508207676 -0.000824095827 -1723.44524545683 -0.000163380061 -1723.44524845379 -0.000002996968 -1723.44524978966 -0.000001335868 -1723.44530712353 -0.000057333873 -1723.44530732700 -0.000000203465 -1723.44530717998 0.000000147022 -1723.44530744456 -0.000000264584 -1723.44530744859 -0.000000004029 -1723.44530744921 -0.000000000623 -1723.44530744928 -0.000000000065 -1723.44530744929 -0.000000000014 -1723.44530744929 0.000000000004 -1723.44530745 20 1.719769181282e+03 -7.156108331668e+03 2.170930717889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12097757e-01 -2.52646945e+00 -1.75658594e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.023688115 0.046537002 0.000030578 -0.058518232 -0.125243135 -0.000098158 0.000363529 -0.071049916 -0.000078469 -0.019539027 0.029380840 0.062696122 -0.019501836 0.029490100 -0.062665149 0.045346101 0.089221827 0.169628867 0.045455683 0.089439491 -0.169486284 0.019004099 0.003021333 0.000011558 0.048936207 -0.021391219 -0.000002157 -0.046014393 -0.007428521 -0.000015995 -0.001314722 -0.025640334 -0.000024385 -0.007916491 -0.003035360 -0.000025056 0.008204489 -0.000814605 0.000028002 -0.000829454 0.009862429 0.000011595 0.020496682 -0.019966358 -0.000019675 0.033416347 0.000813058 0.000045591 -0.044147022 -0.025488511 -0.000028979 -0.002065762 -0.001883413 -0.000012227 0.000002839 -0.002536415 0.000000335 0.001483914 -0.000462063 -0.000002320 0.000825165 0.007173768 0.000006206 0.169628867 0.044670864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1723.54450473420 -1723.54449353563 0.000011198570 -1723.54445093357 0.000042602067 -1723.54457230322 -0.000121369655 -1723.54458209666 -0.000009793443 -1723.54458231579 -0.000000219124 -1723.54458233535 -0.000000019561 -1723.54458234160 -0.000000006247 -1723.54458234177 -0.000000000178 -1723.54458234183 -0.000000000058 -1723.54458234186 -0.000000000024 -1723.54458234184 0.000000000018 -1723.54458234 12 1.717526360701e+03 -7.034461052255e+03 2.111954466955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.746153 -88.322712 -24.335172 -24.328702 -24.328697 -18.785918 -18.785916 -14.116001 -14.063082 -10.186983 -10.039613 -10.035161 -10.026881 -10.002987 -10.002943 -9.986617 -9.982949 -9.225050 -7.913811 -7.051410 -7.036890 -7.036209 -5.933198 -5.932139 -5.931270 -1.218609 -1.142174 -1.138292 -0.999207 -0.963573 -0.899671 -0.879315 -0.861271 -0.818086 -0.785271 -0.741830 -0.703632 -0.655378 -0.648938 -0.634161 -0.582873 -0.573939 -0.548157 -0.543835 -0.535406 -0.518094 -0.487509 -0.478467 -0.457848 -0.450605 -0.442055 -0.430100 -0.419054 -0.414777 -0.413917 -0.403876 -0.397696 -0.387152 -0.381223 -0.375279 -0.369876 -0.346560 -0.316746 -0.310894 -0.306956 -0.302517 -0.268639 -0.262956 -0.256652 -0.256320 -0.243870 -0.128157 -0.122440 -0.114354 -0.070596 -0.065118 -0.057116 -0.030276 -0.010938 -0.002729 -0.002464 0.021196 0.047778 0.074448 0.079900 0.081669 0.103296 0.124219 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37.166577 37.165978 37.167334 29.118604 29.119123 22.044985 22.046299 15.965114 15.956470 15.955218 15.955562 15.951447 15.953939 15.953171 15.953625 21.398309 18.407281 20.478504 20.498008 20.498311 17.470434 17.474545 17.477088 3.288332 3.869856 3.871247 2.494281 2.008204 2.872708 1.791432 2.095980 2.372141 1.863615 2.069256 2.271258 2.505270 2.062779 1.759607 2.089210 1.573221 2.241500 2.730381 2.122216 1.870241 1.870715 1.840378 1.439082 1.341566 1.812010 2.233331 2.891769 2.514856 3.095173 1.852467 1.797398 3.292910 2.815320 2.895284 3.494427 1.645089 2.203510 1.389454 2.481861 1.956561 2.220525 2.052299 2.079312 2.261471 2.172805 1.761359 3.222448 1.674187 1.951307 2.903664 2.934244 2.737524 2.533750 2.809430 1.839621 4.186125 3.025604 2.046587 1.789842 2.698088 1.545798 1.659150 1.798863 1.636399 1.719860 1.539223 1.361784 1.718103 1.503427 1.879475 1.494172 2.145573 1.446767 1.547571 1.783715 1.795282 1.485875 2.015352 2.497629 2.050048 1.618034 1.866668 1.709889 2.056904 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74386 1.22398 0.97518 1.00929 1.09900 0.92261 1.79530 1.78920 1.80250 0.22743 0.22810 0.22736 0.83368 0.75417 0.91968 0.77923 0.67509 0.94931 0.74106 1.22733 0.97833 1.00465 1.13629 0.64262 1.79635 1.79708 1.79694 0.20982 0.20960 0.20762 0.68663 0.69388 0.71397 0.48222 0.50940 0.27551 1.13102 0.86124 1.03078 0.91049 1.40687 1.09559 1.40876 0.49240 0.32485 0.50311 1.13104 0.86122 1.03288 0.91274 1.33914 1.36855 1.19792 0.44654 0.47448 0.37791 1.13104 0.86122 1.03288 0.91274 1.33930 1.36825 1.19806 0.44663 0.47430 0.37799 1.13290 0.85886 0.98437 1.01682 1.21391 1.13338 0.90194 0.49029 0.43519 0.32415 1.13290 0.85886 0.98437 1.01682 1.21381 1.13294 0.90248 0.49023 0.43496 0.32443 1.15907 0.83123 0.82063 0.73220 0.97432 0.98537 1.17760 0.08388 0.19378 0.46479 1.16035 0.82971 0.92992 0.86870 1.00856 0.82194 0.91491 0.29613 0.04073 0.31435 1.17438 0.81382 0.73832 0.66170 0.82799 0.91649 0.84043 0.01060 0.04495 0.24149 1.17432 0.81399 0.76349 0.27679 0.90352 0.86589 0.82430 -0.26419 -0.20255 0.19215 1.17428 0.81400 0.75573 0.38805 0.87698 0.91771 0.83375 -0.13005 -0.31621 0.21812 1.17430 0.81401 0.74587 0.60604 0.90178 0.95054 0.78532 0.08594 0.24110 0.23426 1.17436 0.81399 0.75657 0.53599 0.89587 0.96687 0.75682 -0.06270 0.15573 0.18773 1.17443 0.81389 0.73898 0.72803 0.88099 0.83832 0.83020 0.10254 -0.03917 0.24573 1.17486 0.81375 0.81190 0.34913 0.89207 0.69700 0.70079 0.10477 0.10457 0.07716 1.17444 0.81432 0.78750 0.36383 0.84151 0.95693 0.77049 0.17724 0.07495 0.20116 0.50742 0.21299 0.50261 0.19341 0.49043 0.17224 0.50523 0.23673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S F F F O O N N C C C C C C C C H H H H 0.045035 0.890689 -0.165101 -0.142413 -0.142409 -0.491807 -0.491808 -0.422876 -0.185304 -0.270169 0.652284 0.467635 -0.539156 -0.181229 -0.313949 0.273999 -0.162363 0.279596 0.303986 0.337323 0.258039 0.00000 -8.81933273e-01 -2.61615683e+00 -1.90661345e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2417 -6.6496 -0.0048 7.0173 -146.4854 -95.8149 -119.6007 -17.8374 -0.0199 0.0088 -25.8517 24.8188 1.0329 -17.8374 -0.0199 0.0088 -111.9860 -120.7610 -0.0930 -2.2232 -69.6444 -0.0551 -34.6620 -33.7501 -0.0305 0.0086 -5271.8892 -1315.6725 -331.8669 -114.6377 -0.8948 -81.2240 -0.2343 -0.8273 -0.4175 -1024.4855 -927.8337 -329.1652 -0.0920 -0.2723 -8.8872 0 -1723.5445823 5.185E-9 4.564E-4 -19.2201209,18.4521544,0.7679665,-13.2616769,-0.0148189,0.0065258 C01 [X(C8H4Cl1F3N2O2S1)] -0.8819333 -2.6161568 -0.0019066 @ -0.000368309 0.000484251 0.000001129 -0.000508989 0.001792778 0.000001442 -0.000094458 -0.000721239 -0.000000748 -0.000325373 0.000311351 0.000647611 -0.000324663 0.000312099 -0.000646835 -0.000087873 -0.000448699 -0.001029543 -0.000088442 -0.000449661 0.001028751 -0.000450482 0.000212121 0.000000020 0.000017994 -0.000990382 -0.000000641 0.000915345 0.000483788 0.000000871 0.000121474 -0.000773578 -0.000001125 0.000152109 -0.000125233 -0.000001031 -0.000174914 0.000391268 0.000001185 -0.000654271 -0.000380817 0.000000230 0.000477141 -0.000307245 -0.000001329 0.000858348 0.000041309 0.000000083 0.000369081 0.000218999 0.000000513 0.000003686 -0.000051501 -0.000000382 0.000094145 0.000050220 0.000000344 0.000030286 -0.000009366 -0.000000211 0.000038165 -0.000040463 -0.000000333 280.6110095999999 AuxInfo=1/0/N:13,14,17,12,15,11,10,16,1,3,4,5,8,9,6,7,2/E:(10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2,15.1,16.1/rA:21ClSFFFO1O1NN2C3C3C3C3C3C3CC3HHHH/rB:;;;;s2;s2;;s2;s2;s8s10;;s11s12;s10;s1s12s14;s3s4s5s12;s8s9;s13;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000194008 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H4ClF3N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.6110095999999 0 1 AuxInfo=1/0/N:13,14,17,12,15,11,10,16,1,3,4,5,8,9,6,7,2/E:(10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2,15.1,16.1/rA:21ClSFFFO1O1NN2C3C3C3C3C3C3CC3HHHH/rB:;;;;s2;s2;;s2;s2;s8s10;;s11s12;s10;s1s12s14;s3s4s5s12;s8s9;s13;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9833.inp" -scrdir="/scratch/" chk=000194008-Freq.chk nprocshared=4 mem=3GB #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 000194008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001809 0.000458 0.005801 0.002051 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.712218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.4356126103 194 448 194 71 71 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 21 21 21 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 0 280.6110095999999 AuxInfo=1/0/N:13,14,17,12,15,11,10,16,1,3,4,5,8,9,6,7,2/E:(10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2,15.1,16.1/rA:21ClSFFFO1O1NN2C3C3C3C3C3C3CC3HHHH/rB:;;;;s2;s2;;s2;s2;s8s10;;s11s12;s10;s1s12s14;s3s4s5s12;s8s9;s13;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566796 0.000000 4.593110 6.848949 0.000000 3.179193 6.893696 2.261401 0.000000 3.178759 6.893665 2.261402 2.266876 0.000000 5.886694 1.619834 7.604739 7.266197 7.691448 0.000000 5.886657 1.619835 7.604618 7.691536 7.266144 2.806423 0.000000 6.052257 3.165396 4.920381 5.865740 5.865942 4.215005 4.215059 0.000000 7.038644 1.916635 7.187709 7.721001 7.721078 2.873374 2.873381 2.472801 0.000000 4.070336 1.898570 4.993068 5.045232 5.045210 2.850429 2.850423 2.474278 2.980173 0.000000 4.641292 2.888160 4.118092 4.712835 4.712955 3.889937 3.889965 1.410970 3.110503 1.414559 0.000000 2.822856 4.703830 2.423328 2.435056 2.435051 5.416632 5.416620 3.739097 5.485285 2.805777 2.457313 0.000000 4.122345 4.194710 2.705117 3.499873 3.500042 5.071107 5.071119 2.444672 4.512765 2.426001 1.415595 1.407178 0.000000 2.759217 2.832870 4.871157 4.398121 4.397956 3.406316 3.406273 3.762686 4.302054 1.403621 2.464921 2.451832 2.823862 0.000000 1.803547 4.155278 3.758646 3.083298 3.083092 4.711058 4.711032 4.249119 5.394189 2.423158 2.838250 1.420635 2.443628 1.406886 0.000000 3.181358 6.216646 1.416981 1.410739 1.410733 6.882688 6.882663 4.952305 6.920160 4.318333 3.825560 1.512995 2.509481 3.851374 2.566034 0.000000 6.970348 2.766692 6.304159 7.133800 7.133958 3.784354 3.784394 1.388268 1.321475 2.992954 2.499818 4.953533 3.760014 4.396109 5.205250 6.263132 0.000000 4.982303 5.068370 2.273633 3.698013 3.698304 5.964256 5.964275 2.679025 5.051198 3.425177 2.180830 2.159706 1.094449 3.918216 3.429997 2.681862 4.067202 0.000000 2.878860 2.929125 5.864158 5.138479 5.138233 3.224495 3.224414 4.646660 4.694533 2.174540 3.453665 3.445022 3.917644 1.093788 2.174461 4.737630 5.058589 5.012003 0.000000 6.575149 4.186452 4.645357 5.914406 5.914690 5.188982 5.189049 1.021840 3.322601 3.368356 2.082456 3.996568 2.593945 4.545925 4.789869 4.969768 2.060150 2.386704 5.507177 0.000000 8.002334 3.778381 6.891011 7.925519 7.925726 4.692638 4.692685 2.093249 2.037737 4.078606 3.425646 5.827065 4.532931 5.478677 6.217576 7.034654 1.100324 4.617391 6.158794 2.296434 0.000000 C8H4ClF3N2O2S 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 0 280.6110095999999 AuxInfo=1/0/N:13,14,17,12,15,11,10,16,1,3,4,5,8,9,6,7,2/E:(10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2,15.1,16.1/rA:21ClSFFFO1O1NN2C3C3C3C3C3C3CC3HHHH/rB:;;;;s2;s2;;s2;s2;s8s10;;s11s12;s10;s1s12s14;s3s4s5s12;s8s9;s13;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7034383 0.2262834 0.1852408 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= 7021 NPrTT= 35878 LenC2= 6013 LenP2D= 19485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.72D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1722.94936754840 -1721.22557448346 1.723793064947 -1722.51629065170 -1.290716168246 -1722.47528405057 0.041006601130 -1723.49616240450 -1.020878353932 -1723.49373523179 0.002427172716 -1723.50708203703 -0.013346805241 -1723.54413201652 -0.037049979491 -1723.54434955385 -0.000217537329 -1723.54445477244 -0.000105218595 -1723.54446324504 -0.000008472598 -1723.54459167130 -0.000128426256 -1723.54458522154 0.000006449757 -1723.54459210675 -0.000006885204 -1723.54459208151 0.000000025238 -1723.54459225770 -0.000000176195 -1723.54459227675 -0.000000019042 -1723.54459227794 -0.000000001193 -1723.54459227818 -0.000000000240 -1723.54459227817 0.000000000013 -1723.54459227822 -0.000000000055 -1723.54459228 21 1.717526268535e+03 -7.034460777281e+03 2.111954303858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739550. IVT= 134140 IEndB= 134140 NGot= 402653184 MDV= 223620975 LenX= 223620975 LenY= 223582898 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= 18915 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612051. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.32D-14 1.52D-09 XBig12= 5.05D+02 1.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.32D-14 1.52D-09 XBig12= 2.44D+02 4.03D+00. 63 vectors produced by pass 2 Test12= 1.32D-14 1.52D-09 XBig12= 1.20D+00 2.23D-01. 63 vectors produced by pass 3 Test12= 1.32D-14 1.52D-09 XBig12= 4.38D-03 8.95D-03. 63 vectors produced by pass 4 Test12= 1.32D-14 1.52D-09 XBig12= 2.04D-06 2.06D-04. 23 vectors produced by pass 5 Test12= 1.32D-14 1.52D-09 XBig12= 3.61D-10 3.33D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.52D-09 XBig12= 1.01D-13 3.93D-08. 2 vectors produced by pass 7 Test12= 1.32D-14 1.52D-09 XBig12= 3.21D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.773 -14.820 162.045 0.001 0.001 80.105 393.260 -26.874 394.391 0.002 0.002 198.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.500S 2017-10-21T17:00:04.000+02:00 -100.74615 -88.32271 -24.33517 -24.32870 -24.32870 -18.78592 -18.78592 -14.11600 -14.06308 -10.18698 -10.03962 -10.03516 -10.02688 -10.00299 -10.00295 -9.98662 -9.98295 -9.22505 -7.91381 -7.05141 -7.03689 -7.03621 -5.93320 -5.93214 -5.93127 -1.21861 -1.14218 -1.13829 -0.99921 -0.96357 -0.89967 -0.87932 -0.86127 -0.81809 -0.78527 -0.74183 -0.70363 -0.65538 -0.64894 -0.63416 -0.58288 -0.57394 -0.54816 -0.54384 -0.53541 -0.51809 -0.48751 -0.47847 -0.45785 -0.45061 -0.44206 -0.43010 -0.41906 -0.41478 -0.41392 -0.40388 -0.39770 -0.38715 -0.38123 -0.37528 -0.36988 -0.34656 -0.31675 -0.31089 -0.30696 -0.30252 -0.26864 -0.26296 -0.25665 -0.25632 -0.24387 -0.12816 -0.12244 -0.11436 -0.07060 -0.06512 -0.05712 -0.03028 -0.01094 -0.00273 -0.00247 0.02120 0.04778 0.07445 0.07989 0.08167 0.10329 0.12422 0.13156 0.16677 0.17245 0.19475 0.20534 0.20976 0.21344 0.23048 0.23067 0.23948 0.26129 0.27067 0.28613 0.29384 0.29884 0.30811 0.32128 0.33339 0.34616 0.34649 0.35797 0.36124 0.37847 0.38217 0.39468 0.40185 0.42942 0.45377 0.45764 0.47925 0.48075 0.50231 0.50762 0.54088 0.55240 0.58998 0.59143 0.59846 0.61241 0.62854 0.64386 0.65033 0.66988 0.70575 0.71760 0.72793 0.73149 0.73227 0.73678 0.75471 0.76385 0.76647 0.79193 0.82563 0.84734 0.86199 0.88694 0.90600 0.91645 0.92853 0.93415 0.96379 0.98659 0.99075 1.03913 1.05466 1.06385 1.08482 1.09974 1.13111 1.14997 1.18975 1.27029 1.28531 1.30246 1.33927 1.38886 1.49693 1.75859 1.83594 2.16757 5.03498 5.06412 5.11545 5.84711 5.87212 5.88883 7.37709 8.81910 22.16739 22.36037 22.37667 22.47483 22.53718 22.61619 22.63478 22.72524 31.40422 31.42651 41.38096 41.41991 52.87774 52.90773 53.03695 191.62253 217.72670 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 Cl S F F F O O N N C C C C C C C C H H H H 0.045018 0.890659 -0.165098 -0.142414 -0.142409 -0.491809 -0.491810 -0.422890 -0.185296 -0.270136 0.652336 0.467533 -0.539168 -0.181255 -0.313882 0.274023 -0.162358 0.279603 0.303989 0.337325 0.258041 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 16 17 Cl S F F F O O N N C C C C C C C C 0.045018 0.890659 -0.165098 -0.142414 -0.142409 -0.491809 -0.491810 -0.085565 -0.185296 -0.270136 0.652336 0.467533 -0.259565 0.122733 -0.313882 0.274023 0.095683 0.00000 8.33447056e-01 2.63202246e+00 2.84301668e-05 2.00773170e+02 -1.48202416e+01 1.62044942e+02 8.45923291e-04 5.63858841e-04 8.01049750e+01 -26.4727 -13.5037 -7.1300 -0.0023 0.0022 0.0025 2.2525 41.8050 55.5503 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 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 -26.0376 41.3269 55.4633 103.3045 127.3273 139.5056 152.7562 199.8055 210.7336 237.2144 255.5617 278.4222 303.7669 311.0350 345.9834 401.1940 415.4332 424.5101 441.4629 457.1949 474.9839 479.1794 508.0295 561.8599 617.1682 622.5545 655.9682 680.1597 689.9622 737.1498 821.7241 839.8571 868.9035 874.0973 896.6425 907.3094 962.6102 1007.0304 1019.1098 1028.9825 1080.6589 1111.7288 1225.3547 1255.6308 1270.3008 1340.5491 1342.5449 1400.4411 1459.2624 1494.1029 1558.2927 1584.4597 1618.3429 3095.3216 3158.8288 3170.0872 3543.4598 12.4600 16.6384 10.3769 8.7163 13.1206 10.0401 22.9386 16.3407 8.5535 5.8632 11.0774 16.2422 6.6770 14.6783 10.5360 9.2698 9.8654 15.1545 13.1892 3.7074 14.1096 5.8832 5.3103 8.5010 1.2503 10.8040 9.4482 8.2289 8.2737 2.9873 14.1044 9.7438 1.5154 7.2581 1.4683 1.6104 13.1520 6.3819 11.8171 10.2345 6.6299 2.4276 2.2259 1.2449 3.6608 1.3538 4.7812 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