Gaussian 09 GINC-KIMIK2026 CBGUSER 000074405 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.0076999999999 0 1 AuxInfo=1/0/N:10,11,7,8,12,13,9,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:23ClClNN2N2N2CCC3CCC3C3HHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28322.inp" -scrdir="/scratch/" chk=000074405.chk nprocshared=4 mem=7GB #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 000074405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 13 7 8 9 9 13 9 12 12 13 10 14 15 11 16 17 18 19 20 21 22 23 1.7081 1.7081 1.4574 1.4573 1.3948 1.3504 1.3429 1.3505 1.3426 1.3428 1.3428 1.4943 1.097 1.0973 1.4943 1.097 1.0974 1.0954 1.0946 1.0949 1.0956 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 8 9 9 12 3 3 3 10 10 14 3 3 3 11 11 16 3 3 4 7 7 7 18 18 19 8 8 8 21 21 22 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 9 13 12 13 10 14 15 14 15 15 11 16 17 16 17 17 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 4 6 6 118.0973 120.9511 120.9486 114.002 114.012 113.362 111.3121 110.8958 109.8878 110.5375 108.9411 105.0654 111.3209 110.9159 109.8501 110.5319 108.9726 105.0467 117.3206 117.3283 125.3511 111.2628 112.1598 110.4786 107.4159 107.7553 107.5726 111.2829 112.1377 110.4875 107.4092 107.7463 107.5809 116.7003 116.6649 126.6348 116.6877 116.6742 126.6381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 13 13 9 9 12 12 9 9 13 13 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 9 9 12 12 12 12 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 14 15 10 14 15 11 16 17 11 16 17 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 99.2782 -137.2157 -21.4956 -81.3514 42.1546 157.8748 98.0196 -138.4608 -22.7743 -81.3508 42.1688 157.8553 -179.9996 -0.0036 -0.6472 179.3488 179.9926 -0.003 -179.9933 0.0183 -179.9937 0.0018 179.9893 -0.0157 -179.9768 0.0282 179.982 -0.0296 -58.2648 62.0844 -177.91 178.0252 -61.6256 58.38 63.0632 -176.5876 -56.582 -58.2885 62.0509 -177.9415 177.9734 -61.6872 58.3204 63.0189 -176.6416 -56.6341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27796 LenC2= 5154 LenP2D= 17014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.98D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00841 0.00847 0.00933 0.01147 0.01765 0.02098 0.02362 0.02434 0.02449 0.02450 0.04468 0.04499 0.05329 0.05654 0.05822 0.05824 0.05985 0.05999 0.06918 0.09532 0.09704 0.12853 0.12862 0.15129 0.15955 0.16000 0.16000 0.16000 0.16155 0.19389 0.22001 0.22418 0.24755 0.25000 0.25000 0.25000 0.25003 0.25076 0.25422 0.29894 0.32979 0.33952 0.33976 0.34013 0.34016 0.34132 0.34183 0.34236 0.34256 0.34282 0.34370 0.34931 0.36002 0.37299 0.37432 0.47375 0.50244 0.51398 0.55250 0.55992 0.56584 0.59754 RFO step: Lambda=-3.38969407D-07. 1 2 3 0.00209078 0.00000239 0.00000000 0.00000207 0.00000128 0.00000128 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 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.41874 3.41873 2.80841 2.80834 2.56784 2.62972 2.52781 2.62976 2.52782 2.57106 2.57108 2.91430 2.08182 2.08868 2.91432 2.08178 2.08872 2.08827 2.08440 2.08799 2.08828 2.08442 2.08799 2.06882 2.10709 2.10727 2.00005 2.00003 1.95605 1.96026 1.89042 1.86916 1.91641 1.93367 1.89185 1.96024 1.89026 1.86927 1.91641 1.93370 1.89189 2.06999 2.06987 2.14333 1.94717 1.92448 1.91945 1.89686 1.88637 1.88809 1.94725 1.92452 1.91944 1.89677 1.88632 1.88810 2.03189 2.01788 2.23341 2.03190 2.01788 2.23340 1.58632 -2.57738 -0.54031 -1.55526 0.56423 2.60129 1.58342 -2.58040 -0.54332 -1.55818 0.56118 2.59826 -3.12340 0.01761 0.01820 -3.12397 -3.13638 0.00582 3.13259 -0.01280 -3.13559 0.00539 3.13246 -0.01253 -3.13803 0.00694 -3.13831 0.00706 -1.00396 1.10559 -3.09690 -3.10850 -0.99895 1.08174 1.08550 -3.08813 -1.00744 -1.00405 1.10547 -3.09699 -3.10838 -0.99886 1.08186 1.08556 -3.08810 -1.00738 -0.00015 -0.00015 -0.00003 -0.00002 -0.00018 0.00002 0.00003 0.00002 0.00003 0.00006 0.00006 0.00012 0.00002 0.00001 0.00011 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00007 -0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00006 -0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00005 -0.00004 0.00009 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00029 -0.00029 -0.00022 -0.00021 0.00003 -0.00027 0.00008 -0.00027 0.00008 0.00000 0.00000 -0.00012 0.00000 0.00002 -0.00012 0.00000 0.00003 0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00018 0.00009 0.00009 0.00005 0.00005 0.00012 -0.00001 -0.00001 0.00008 0.00014 0.00005 -0.00027 0.00000 0.00000 0.00007 0.00014 0.00005 -0.00027 -0.00005 -0.00005 0.00010 0.00005 0.00020 0.00026 -0.00025 -0.00017 -0.00010 0.00005 0.00020 0.00026 -0.00025 -0.00017 -0.00010 0.00013 0.00005 -0.00016 0.00013 0.00005 -0.00016 -0.00142 -0.00125 -0.00153 -0.00137 -0.00121 -0.00148 -0.00124 -0.00106 -0.00134 -0.00128 -0.00110 -0.00139 -0.00008 -0.00004 -0.00003 0.00001 -0.00005 -0.00009 -0.00009 0.00015 -0.00007 -0.00002 -0.00009 0.00012 0.00013 -0.00007 0.00017 -0.00007 0.00032 0.00018 0.00033 0.00024 0.00010 0.00025 0.00045 0.00030 0.00046 0.00033 0.00018 0.00034 0.00023 0.00009 0.00024 0.00045 0.00030 0.00046 -0.00033 -0.00033 0.00002 0.00005 -0.00028 0.00016 -0.00001 0.00015 -0.00001 0.00011 0.00010 0.00034 0.00003 0.00003 0.00033 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00024 -0.00010 -0.00014 -0.00016 -0.00015 0.00012 0.00024 -0.00016 -0.00011 -0.00032 0.00005 0.00031 0.00023 -0.00010 -0.00012 -0.00033 0.00004 0.00029 -0.00013 -0.00010 0.00023 0.00016 -0.00016 -0.00034 0.00010 0.00005 0.00019 0.00014 -0.00016 -0.00035 0.00013 0.00006 0.00019 -0.00009 0.00011 -0.00002 -0.00009 0.00011 -0.00002 -0.00131 -0.00167 -0.00145 -0.00121 -0.00157 -0.00135 -0.00071 -0.00105 -0.00082 -0.00081 -0.00114 -0.00091 -0.00042 0.00061 -0.00031 0.00071 0.00069 -0.00038 -0.00017 0.00020 -0.00062 0.00045 0.00010 -0.00037 -0.00027 0.00020 0.00026 -0.00011 0.00058 0.00071 0.00064 0.00085 0.00098 0.00090 0.00063 0.00076 0.00069 0.00060 0.00076 0.00067 0.00081 0.00096 0.00087 0.00063 0.00078 0.00070 -0.00062 -0.00062 -0.00019 -0.00016 -0.00024 -0.00011 0.00007 -0.00012 0.00007 0.00010 0.00010 0.00022 0.00003 0.00005 0.00021 0.00004 0.00004 0.00005 0.00005 0.00003 0.00005 0.00004 0.00003 0.00006 -0.00001 -0.00005 -0.00010 -0.00010 0.00024 0.00023 -0.00017 -0.00004 -0.00018 0.00011 0.00004 0.00023 -0.00010 -0.00005 -0.00019 0.00008 0.00002 -0.00018 -0.00015 0.00033 0.00021 0.00004 -0.00009 -0.00014 -0.00012 0.00009 0.00019 0.00003 -0.00010 -0.00011 -0.00011 0.00009 0.00003 0.00015 -0.00019 0.00003 0.00015 -0.00018 -0.00273 -0.00292 -0.00298 -0.00259 -0.00277 -0.00283 -0.00194 -0.00210 -0.00216 -0.00209 -0.00225 -0.00230 -0.00050 0.00057 -0.00035 0.00072 0.00064 -0.00047 -0.00026 0.00035 -0.00068 0.00043 0.00001 -0.00025 -0.00013 0.00013 0.00043 -0.00018 0.00091 0.00089 0.00097 0.00109 0.00107 0.00115 0.00108 0.00107 0.00115 0.00093 0.00094 0.00101 0.00104 0.00105 0.00111 0.00108 0.00109 0.00116 3.41812 3.41811 2.80821 2.80818 2.56760 2.62961 2.52789 2.62964 2.52789 2.57117 2.57118 2.91452 2.08184 2.08874 2.91452 2.08182 2.08877 2.08832 2.08445 2.08802 2.08833 2.08446 2.08802 2.06888 2.10708 2.10723 1.99994 1.99993 1.95630 1.96049 1.89025 1.86912 1.91623 1.93378 1.89189 1.96047 1.89016 1.86922 1.91622 1.93379 1.89191 2.06981 2.06972 2.14366 1.94738 1.92452 1.91937 1.89672 1.88625 1.88818 1.94745 1.92455 1.91935 1.89666 1.88622 1.88819 2.03192 2.01803 2.23323 2.03193 2.01803 2.23322 1.58359 -2.58030 -0.54329 -1.55784 0.56145 2.59846 1.58148 -2.58251 -0.54548 -1.56027 0.55893 2.59596 -3.12389 0.01818 0.01786 -3.12325 -3.13574 0.00535 3.13233 -0.01245 -3.13627 0.00582 3.13247 -0.01278 -3.13816 0.00707 -3.13788 0.00688 -1.00305 1.10649 -3.09593 -3.10742 -0.99788 1.08289 1.08659 -3.08706 -1.00629 -1.00311 1.10641 -3.09599 -3.10734 -0.99781 1.08298 1.08664 -3.08702 -1.00623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000040 0.005958 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.145511e-07 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 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 13 7 8 9 9 13 9 12 12 13 10 14 15 11 16 17 18 19 20 21 22 23 1.8091 1.8091 1.4861 1.4861 1.3588 1.3916 1.3377 1.3916 1.3377 1.3605 1.3606 1.5422 1.1016 1.1053 1.5422 1.1016 1.1053 1.1051 1.103 1.1049 1.1051 1.103 1.1049 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 8 9 9 12 3 3 3 10 10 14 3 3 3 11 11 16 3 3 4 7 7 7 18 18 19 8 8 8 21 21 22 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 9 13 12 13 10 14 15 14 15 15 11 16 17 16 17 17 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 4 6 6 118.5347 120.7274 120.7379 114.5943 114.5932 112.0735 112.3146 108.3129 107.095 109.802 110.7911 108.3952 112.3134 108.3038 107.1012 109.8021 110.7931 108.3973 118.6017 118.5946 122.8038 111.5647 110.2645 109.9764 108.6821 108.0808 108.1796 111.5695 110.2669 109.9761 108.677 108.0785 108.1802 116.4186 115.6159 127.9652 116.4195 115.6158 127.9644 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 13 13 9 9 12 12 9 9 13 13 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 9 9 12 12 12 12 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 14 15 10 14 15 11 16 17 11 16 17 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 90.8896 -147.6729 -30.9577 -89.1098 32.3277 149.043 90.7232 -147.8462 -31.1299 -89.2774 32.1532 148.8694 -178.9576 1.009 1.043 -178.9903 -179.7016 0.3333 179.4842 -0.7335 -179.6561 0.309 179.4767 -0.718 -179.7957 0.3976 -179.8117 0.4046 -57.5225 63.3459 -177.4395 -178.1041 -57.2357 61.9789 62.1947 -176.9369 -57.7222 -57.5277 63.3389 -177.4445 -178.0971 -57.2304 61.9861 62.198 -176.9354 -DE/DX = 0.0|-DE/DX 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6.720457 2.806622 4.344699 2.968831 5.060669 2.184789 3.888070 3.158213 1.103017 5.176729 4.054309 5.067414 2.502465 3.104866 4.282700 3.777493 1.794072 0.000000 6.072542 8.138349 3.462810 5.562261 4.188530 6.519490 2.182531 4.317635 4.278341 1.104919 5.343833 5.424600 6.462267 2.529546 2.518997 5.033828 3.901948 1.788831 1.788290 0.000000 7.255826 6.419183 2.782574 4.144313 4.738634 6.155598 3.192103 2.202856 3.733336 4.500874 1.105070 5.784410 5.351479 3.687702 2.602179 3.106395 2.571522 4.556592 5.235310 5.073531 0.000000 6.721799 4.821061 2.806571 2.973261 4.345949 5.064200 3.886118 2.184834 3.160418 5.176367 1.103027 5.069630 4.058851 4.279160 3.774816 2.502473 3.104938 5.236390 5.609983 5.992131 1.794025 0.000000 8.139127 6.075986 3.462769 4.190987 5.562930 6.521599 4.316431 2.182533 4.279536 5.344640 1.104916 6.463550 5.427250 5.031302 3.899590 2.529587 2.519017 5.075857 5.993414 6.093687 1.788806 1.788302 0.000000 0.6318650 0.4627412 0.2850217 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27796 LenC2= 5115 LenP2D= 16798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.23D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1410.72613380402 -1410.72515231945 0.000981484574 -1410.99421589094 -0.269063571489 -1410.97233744905 0.021878441894 -1411.02636705050 -0.054029601455 -1411.03231518656 -0.005948136059 -1411.03258575628 -0.000270569718 -1411.03268600041 -0.000100244130 -1411.03279491798 -0.000108917574 -1411.03279487400 0.000000043977 -1411.03279529126 -0.000000417253 -1411.03279533160 -0.000000040341 -1411.03279539899 -0.000000067390 -1411.03279539978 -0.000000000791 -1411.03279539990 -0.000000000118 -1411.03279539991 -0.000000000016 -1411.03279540 16 1.407169393653e+03 -5.332474159745e+03 1.512689358488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94247591e+00 -3.68765239e-03 -3.37098384e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022714385 0.037964305 -0.007466665 0.022806554 -0.037883909 0.007359834 0.027625892 -0.000096561 -0.000113696 0.012571035 -0.021568437 0.004195738 0.012299356 0.021588330 -0.004295525 0.017384051 0.000017860 -0.000071188 -0.001618194 0.004144533 -0.016453842 -0.001757925 -0.004246954 0.016780707 -0.062083409 -0.000049603 0.000139875 -0.002412492 0.015020372 0.018602321 -0.002420255 -0.014714776 -0.018841404 -0.023152246 -0.014547928 0.002464298 -0.023336566 0.014439144 -0.002252397 0.006433467 0.001453294 -0.001936293 -0.003747496 -0.007484095 -0.002030625 0.006476237 -0.001345999 0.001832743 -0.003725604 0.007362434 0.002081027 -0.003760166 -0.003278925 0.005011583 0.005677093 0.001438783 -0.000169144 -0.003947591 0.006150739 -0.000328582 -0.003749633 0.003281248 -0.004895125 0.005659715 -0.001465349 0.000104710 -0.003936209 -0.006178508 0.000281649 0.062083409 0.014241413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1411.05031713652 -1411.05042840376 -0.000111267245 -1411.05042617669 0.000002227069 -1411.05042888042 -0.000002703729 -1411.05060943052 -0.000180550100 -1411.05060953049 -0.000000099972 -1411.05060929166 0.000000238837 -1411.05060972073 -0.000000429070 -1411.05060973504 -0.000000014316 -1411.05060973511 -0.000000000070 -1411.05060973514 -0.000000000031 -1411.05060973510 0.000000000043 -1411.05060974 12 1.406263160340e+03 -5.287206132799e+03 1.490643619579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.716651 -100.716650 -14.066382 -14.036282 -14.036270 -14.035107 -10.045389 -10.045383 -10.041608 -9.955060 -9.955053 -9.904885 -9.904844 -9.195670 -9.195642 -7.021702 -7.021701 -7.008227 -7.008226 -7.006503 -7.006501 -0.987368 -0.916112 -0.875912 -0.844843 -0.780308 -0.777892 -0.720168 -0.704748 -0.630850 -0.618244 -0.593157 -0.560178 -0.538922 -0.492121 -0.457971 -0.440731 -0.439322 -0.414141 -0.411812 -0.397992 -0.393495 -0.366214 -0.354906 -0.352094 -0.343657 -0.338503 -0.334624 -0.325700 -0.322454 -0.285370 -0.278313 -0.275895 -0.269658 -0.242735 -0.242143 -0.227387 -0.096708 -0.078963 -0.038739 -0.005168 0.039229 0.071785 0.073966 0.074188 0.091439 0.094051 0.116252 0.131630 0.131776 0.152829 0.153297 0.164243 0.168788 0.170309 0.173911 0.189316 0.191110 0.197326 0.217945 0.226026 0.229175 0.251443 0.260137 0.263973 0.269000 0.275313 0.296017 0.304988 0.316323 0.321192 0.337641 0.342669 0.362939 0.371185 0.374905 0.393958 0.402831 0.407420 0.424062 0.451264 0.469915 0.472481 0.527675 0.541062 0.549057 0.562306 0.585382 0.585486 0.619313 0.652597 0.670306 0.692145 0.697007 0.707324 0.714770 0.715474 0.719135 0.726192 0.758917 0.781109 0.791736 0.834277 0.870266 0.882569 0.933551 0.941778 0.947032 0.987030 1.044483 1.046374 1.075206 1.085458 1.087299 1.106386 1.122762 1.135983 1.145697 1.150467 1.251755 1.332688 1.368401 1.405119 1.483888 1.486179 5.857688 5.869950 5.878011 5.888415 5.892234 5.899127 8.765822 8.875342 22.360475 22.403622 22.411171 22.502211 22.512271 22.603292 22.626688 31.448352 31.472527 31.508731 31.529443 217.662145 217.789170 137.016740 137.016796 22.045785 22.043956 22.045366 22.045192 15.956592 15.957058 15.957203 15.958405 15.959189 15.957084 15.957090 21.398111 21.398051 20.478433 20.478449 20.496904 20.496938 20.498806 20.498855 1.816331 1.920764 2.149506 2.097588 2.763744 2.880347 1.466401 1.628026 1.731115 2.017583 1.709504 1.793243 1.657311 1.427728 1.224409 1.308766 1.890332 1.232604 1.259469 1.893042 1.385671 1.185860 1.463944 1.319892 1.169107 1.397748 1.977105 1.192687 1.167688 2.339195 2.426444 2.331304 2.248040 2.060622 2.079760 1.857699 1.998790 2.027500 3.112684 2.967932 2.308371 1.164112 1.635129 1.038534 1.497538 1.173763 1.713694 0.948683 1.224241 1.098649 1.205827 1.088490 1.805133 1.569700 1.379347 1.235356 1.446751 1.758177 1.552745 1.384648 1.274097 1.346583 1.437319 1.284359 2.097523 1.616239 1.895697 2.084246 1.819310 1.422573 1.506932 1.533125 1.649384 2.596300 1.876134 2.146711 2.794960 3.277429 2.292352 1.474255 2.142879 3.715221 3.926766 2.187423 2.088408 2.775202 2.193859 2.852925 2.285576 2.921240 2.562181 2.295462 2.986335 2.771620 2.517440 2.807857 3.059780 2.736101 2.267724 2.499557 2.690063 2.481941 2.990219 2.932835 2.637626 2.996384 2.600343 3.042157 2.641947 2.669862 2.646386 2.582319 2.714600 2.666659 2.941099 3.708194 2.908285 2.698828 3.302185 3.886113 3.889871 2.864750 4.052507 4.177914 16.517973 16.516522 16.515895 16.580084 16.519732 16.578475 34.841228 34.904972 57.394870 57.400025 57.401166 57.407510 57.409416 57.378674 57.382601 80.074684 80.070250 80.073225 80.068848 561.883309 562.022510 1.406263160340D+03 PT889.300S Tue Jun 6 16:58:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N N N C C C C C C C H H H H H H H H H H 0.082140 0.082084 -0.094458 0.017436 0.017647 0.110960 -0.375331 -0.376793 0.173806 -0.672189 -0.671760 -0.315411 -0.315412 0.254948 0.221523 0.255623 0.221599 0.213604 0.256837 0.221457 0.213649 0.256256 0.221782 0.00000 -14.03511 -10.04539 -10.04538 -10.04161 -9.95506 -9.95505 -9.90489 -9.90484 -9.19567 -9.19564 -7.02170 -7.02170 -7.00823 -7.00823 -7.00650 -7.00650 -0.98737 -0.91611 -0.87591 -0.84484 -0.78031 -0.77789 -0.72017 -0.70475 -0.63085 -0.61824 -0.59316 -0.56018 -0.53892 -0.49212 -0.45797 -0.44073 -0.43932 -0.41414 -0.41181 -0.39799 -0.39350 -0.36621 -0.35491 -0.35209 -0.34366 -0.33850 -0.33462 -0.32570 -0.32245 -0.28537 -0.27831 -0.27589 -0.26966 -0.24273 -0.24214 -0.22739 -0.09671 -0.07896 -0.03874 -0.00517 0.03923 0.07178 0.07397 0.07419 0.09144 0.09405 0.11625 0.13163 0.13178 0.15283 0.15330 0.16424 0.16879 0.17031 0.17391 0.18932 0.19111 0.19733 0.21795 0.22603 0.22917 0.25144 0.26014 0.26397 0.26900 0.27531 0.29602 0.30499 0.31632 0.32119 0.33764 0.34267 0.36294 0.37119 0.37490 0.39396 0.40283 0.40742 0.42406 0.45126 0.46992 0.47248 0.52768 0.54106 0.54906 0.56231 0.58538 0.58549 0.61931 0.65260 0.67031 0.69215 0.69701 0.70732 0.71477 0.71547 0.71914 0.72619 0.75892 0.78111 0.79174 0.83428 0.87027 0.88257 0.93355 0.94178 0.94703 0.98703 1.04448 1.04637 1.07521 1.08546 1.08730 1.10639 1.12276 1.13598 1.14570 1.15047 1.25175 1.33269 1.36840 1.40512 1.48389 1.48618 5.85769 5.86995 5.87801 5.88841 5.89223 5.89913 8.76582 8.87534 22.36047 22.40362 22.41117 22.50221 22.51227 22.60329 22.62669 31.44835 31.47253 31.50873 31.52944 217.66214 217.78917 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 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-0.11414 -0.07350 0.20202 -0.00637 0.37479 -0.21951 0.11977 -0.74873 -0.90536 0.19180 -0.24615 -0.37847 -0.53612 -0.09329 -0.52227 1.67241 1.54960 -0.62074 -0.39711 0.37705 0.04651 0.48565 0.07056 -0.31330 -0.11817 0.30809 -0.13616 0.12087 0.16643 0.00460 0.00241 -0.00533 0.01185 -0.00730 0.00960 -0.07358 0.00402 -0.04743 -0.00836 0.01411 -0.05018 -0.05752 -0.10454 0.07715 -0.00176 0.00156 0.01732 0.01990 -0.01479 0.00092 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22398 0.97512 1.00949 1.10038 0.90428 1.79842 1.78777 1.80084 0.22731 0.22829 0.22773 0.87184 0.73410 0.89576 0.85034 0.66209 0.94019 0.74386 1.22398 0.97512 1.00949 1.10039 0.90428 1.79839 1.78780 1.80084 0.22732 0.22829 0.22772 0.87146 0.73446 0.89578 0.84980 0.66259 0.94022 1.15918 0.83105 0.82294 0.70479 0.95385 0.97893 1.14426 0.03079 0.08823 0.38655 1.15968 0.83035 0.88297 0.72225 0.96960 1.06718 0.91494 -0.05763 0.20427 0.30278 1.15968 0.83035 0.88298 0.72227 0.96993 1.06684 0.91493 -0.05720 0.20375 0.30283 1.15976 0.83031 0.89141 0.71876 1.13564 0.89114 0.90584 0.23621 -0.15436 0.27603 1.17433 0.81426 0.73674 0.63378 0.90593 0.80824 0.91762 0.14787 0.08433 0.13433 1.17433 0.81426 0.73672 0.63387 0.90627 0.80799 0.91756 0.14802 0.08448 0.13418 1.17440 0.81433 0.78507 0.22730 0.88226 0.86028 0.80220 -0.06664 0.14020 0.19323 1.17424 0.81438 0.72676 0.67894 0.93301 0.90376 0.87320 0.23086 0.17961 0.14059 1.17424 0.81438 0.72677 0.67889 0.93293 0.90385 0.87318 0.23075 0.17971 0.14053 1.17442 0.81425 0.77455 0.50157 0.88376 0.84714 0.79386 0.20718 0.06526 0.21154 1.17442 0.81425 0.77455 0.50157 0.88368 0.84721 0.79386 0.20689 0.06556 0.21156 0.50977 0.22732 0.51525 0.26768 0.50976 0.22720 0.51524 0.26764 0.51002 0.27824 0.50834 0.24175 0.50836 0.26681 0.51003 0.27823 0.50834 0.24189 0.50836 0.26679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N N N C C C C C C C H H H H H H H H H H 0.018229 0.018237 -0.100580 0.003603 0.003648 0.109260 -0.357409 -0.357661 0.187356 -0.655351 -0.655233 -0.273531 -0.273544 0.262910 0.217067 0.263036 0.217122 0.211743 0.249910 0.224824 0.211741 0.249770 0.224853 0.00000 -2.46090272e+00 -1.89449828e-03 -6.21271885e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2550 -0.0048 -0.0016 6.2550 -91.4696 -94.3943 -89.9033 0.0022 0.0072 1.4691 0.4528 -2.4719 2.0191 0.0022 0.0072 1.4691 -148.7167 -0.2115 0.2745 -43.0699 -0.0936 0.0762 -28.3558 -0.0608 0.0933 2.1064 -2820.3485 -1819.0795 -276.5471 -0.4987 -0.2100 -0.3154 43.6552 -0.3016 41.6477 -727.9778 -501.6000 -352.1759 9.8254 -0.0734 -0.1289 0 -1411.0506097 5.845E-9 5.945E-5 0.3366376,-1.837769,1.5011314,0.0016014,0.0053521,1.0922297 C01 [X(C7H10Cl2N4)] -2.4609027 -0.0018945 -0.0006213 @ -0.000084985 -0.000122213 0.000027609 -0.000085172 0.000123264 -0.000020322 0.000058022 0.000014246 0.000013552 -0.000084441 -0.000051656 0.000042317 -0.000082728 0.000055313 0.000005619 -0.000006173 0.000000256 0.000010177 0.000043329 -0.000056354 -0.000066864 0.000045142 0.000052507 0.000077565 -0.000075725 -0.000009517 -0.000067768 -0.000020872 0.000064308 0.000104404 -0.000015922 -0.000064257 -0.000107620 0.000119581 0.000189441 -0.000011740 0.000121980 -0.000190672 -0.000012659 0.000042770 0.000020590 0.000027264 0.000001116 -0.000017712 -0.000012161 0.000036952 -0.000023159 -0.000022469 0.000001293 0.000015602 0.000006857 0.000001470 -0.000004799 0.000020387 0.000014515 -0.000002898 0.000005125 -0.000022388 -0.000006211 -0.000011514 0.000000711 0.000005947 -0.000018079 0.000013335 0.000002343 -0.000002298 -0.000021810 0.000005633 0.000012614 211.0076999999999 AuxInfo=1/0/N:10,11,7,8,12,13,9,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:23ClClNN2N2N2CCC3CCC3C3HHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000074405 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0076999999999 0 1 AuxInfo=1/0/N:10,11,7,8,12,13,9,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:23ClClNN2N2N2CCC3CCC3C3HHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27334.inp" -scrdir="/scratch/" chk=000074405-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000061 0.014286 0.004862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.2487695752 166 376 166 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0076999999999 AuxInfo=1/0/N:10,11,7,8,12,13,9,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:23ClClNN2N2N2CCC3CCC3C3HHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.376988 0.000000 5.050381 5.050463 0.000000 4.511617 2.686211 2.365045 0.000000 2.686208 4.511625 2.364974 2.443642 0.000000 2.693013 2.693014 4.119419 2.424797 2.424800 0.000000 5.228618 6.409160 1.486145 3.741469 2.784873 5.043207 0.000000 6.409203 5.229097 1.486110 2.785237 3.741481 5.043469 2.554835 0.000000 3.966629 3.966620 1.358844 1.391589 1.391607 2.760576 2.473613 2.473712 0.000000 5.569019 7.101943 2.515428 4.535718 3.419041 5.644789 1.542180 3.396342 3.316450 0.000000 7.102811 5.572673 2.515390 3.422010 4.536547 5.647169 3.394735 1.542189 3.318012 4.579390 0.000000 1.809121 3.925308 3.543772 2.702630 1.337667 1.360548 4.121331 4.770005 2.296811 4.667842 5.474569 0.000000 3.925317 1.809115 3.543818 1.337661 2.702642 1.360559 4.769887 4.121689 2.296804 5.473077 4.670859 2.256876 0.000000 4.538439 6.506349 2.109762 3.960547 2.414841 4.782590 1.101649 3.401288 2.603329 2.177856 4.008576 3.692630 4.770001 0.000000 6.214379 7.094108 2.096663 4.420365 3.773734 5.950136 1.105285 2.609642 3.297539 2.193188 3.087441 5.093957 5.554932 1.789912 0.000000 6.506073 4.537425 2.109602 2.413652 3.960166 4.781883 3.401837 1.101631 2.602561 4.011445 2.177851 4.769499 3.691655 4.204668 3.645423 0.000000 7.093770 6.213806 2.096729 3.773198 4.420029 5.949609 2.610565 1.105305 3.297092 3.089988 2.193236 5.554498 5.093382 3.645992 2.444640 1.789937 0.000000 6.414887 7.254723 2.782494 4.737526 4.140902 6.152658 2.202784 3.194418 3.731337 1.105066 4.502197 5.347887 5.782503 3.106359 2.571379 3.691408 2.605337 0.000000 4.815617 6.720456 2.806621 4.344698 2.968831 5.060668 2.184788 3.888070 3.158212 1.103018 5.176729 4.054308 5.067414 2.502465 3.104866 4.282699 3.777492 1.794072 0.000000 6.072542 8.138348 3.462810 5.562261 4.188530 6.519490 2.182531 4.317635 4.278341 1.104919 5.343832 5.424600 6.462267 2.529546 2.518996 5.033827 3.901948 1.788831 1.788291 0.000000 7.255826 6.419182 2.782574 4.144312 4.738634 6.155597 3.192103 2.202855 3.733336 4.500873 1.105070 5.784410 5.351479 3.687702 2.602178 3.106395 2.571521 4.556591 5.235309 5.073531 0.000000 6.721799 4.821060 2.806572 2.973260 4.345950 5.064200 3.886119 2.184834 3.160418 5.176367 1.103027 5.069631 4.058851 4.279161 3.774817 2.502473 3.104938 5.236390 5.609983 5.992131 1.794025 0.000000 8.139127 6.075986 3.462769 4.190987 5.562931 6.521599 4.316431 2.182532 4.279535 5.344640 1.104917 6.463551 5.427249 5.031302 3.899589 2.529586 2.519016 5.075857 5.993413 6.093686 1.788806 1.788303 0.000000 C7H10Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0076999999999 AuxInfo=1/0/N:10,11,7,8,12,13,9,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:23ClClNN2N2N2CCC3CCC3C3HHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6318650 0.4627413 0.2850217 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= 5671 NPrTT= 27796 LenC2= 5115 LenP2D= 16798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.23D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1410.77324056393 -1410.75469748937 0.018543074562 -1411.01741213513 -0.262714645758 -1411.02097938697 -0.003567251840 -1411.04739698760 -0.026417600633 -1411.05013615758 -0.002739169978 -1411.05029126033 -0.000155102745 -1411.05035962508 -0.000068364750 -1411.05036136815 -0.000001743079 -1411.05063488221 -0.000273514052 -1411.05063514072 -0.000000258512 -1411.05063487830 0.000000262416 -1411.05063520760 -0.000000329303 -1411.05063521589 -0.000000008290 -1411.05063521663 -0.000000000732 -1411.05063521670 -0.000000000075 -1411.05063521671 -0.000000000005 -1411.05063522 17 1.406262984649e+03 -5.287205727948e+03 1.490643338507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 3.45D+02 1.40D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 1.70D+02 2.65D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 1.26D+00 2.10D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 1.70D-03 6.91D-03. 47 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 3.53D-07 7.09D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 3.26D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 1.48D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.24D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.060 0.002 148.930 -0.007 4.749 70.308 313.486 0.005 270.835 -0.027 20.205 107.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.600S Tue Jun 6 17:02:57 2017 -100.71665 -100.71665 -14.06641 -14.03629 -14.03628 -14.03511 -10.04539 -10.04539 -10.04162 -9.95506 -9.95506 -9.90488 -9.90484 -9.19567 -9.19564 -7.02170 -7.02170 -7.00823 -7.00823 -7.00651 -7.00650 -0.98737 -0.91612 -0.87592 -0.84485 -0.78031 -0.77790 -0.72017 -0.70475 -0.63085 -0.61825 -0.59316 -0.56018 -0.53893 -0.49212 -0.45798 -0.44073 -0.43932 -0.41414 -0.41181 -0.39799 -0.39350 -0.36621 -0.35491 -0.35209 -0.34365 -0.33850 -0.33463 -0.32570 -0.32245 -0.28537 -0.27832 -0.27590 -0.26966 -0.24274 -0.24215 -0.22740 -0.09671 -0.07897 -0.03874 -0.00517 0.03923 0.07177 0.07396 0.07415 0.09144 0.09399 0.11625 0.13163 0.13177 0.15283 0.15330 0.16424 0.16879 0.17031 0.17391 0.18931 0.19111 0.19732 0.21795 0.22600 0.22914 0.25142 0.26013 0.26394 0.26899 0.27532 0.29601 0.30497 0.31632 0.32117 0.33764 0.34264 0.36290 0.37119 0.37486 0.39393 0.40282 0.40741 0.42399 0.45122 0.46989 0.47248 0.52767 0.54107 0.54906 0.56230 0.58537 0.58548 0.61931 0.65258 0.67030 0.69215 0.69700 0.70733 0.71472 0.71547 0.71915 0.72620 0.75891 0.78109 0.79172 0.83428 0.87026 0.88258 0.93352 0.94178 0.94701 0.98702 1.04447 1.04637 1.07520 1.08546 1.08730 1.10638 1.12276 1.13595 1.14567 1.15047 1.25173 1.33272 1.36838 1.40509 1.48388 1.48613 5.85770 5.86997 5.87803 5.88841 5.89225 5.89913 8.76582 8.87534 22.36047 22.40362 22.41116 22.50221 22.51227 22.60330 22.62669 31.44835 31.47252 31.50871 31.52944 217.66214 217.78917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N N N C C C C C C C H H H H H H H H H H 0.018235 0.018243 -0.100542 0.003663 0.003707 0.109266 -0.357465 -0.357717 0.187144 -0.655325 -0.655206 -0.273528 -0.273542 0.262937 0.217093 0.263063 0.217148 0.211747 0.249909 0.224814 0.211745 0.249768 0.224842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N N N C C C C C C C 0.018235 0.018243 -0.100542 0.003663 0.003707 0.109266 0.122565 0.122494 0.187144 0.031145 0.031149 -0.273528 -0.273542 0.00000 2.46069539e+00 -1.41665024e-04 -6.16266953e-05 1.68059985e+02 2.11411381e-03 1.48930153e+02 -6.65157798e-03 4.74932541e+00 7.03084920e+01 -3.6636 -0.0022 0.0016 0.0019 7.3506 8.9199 49.2084 51.1457 68.4650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1409 50.9297 68.4620 90.3460 140.4899 159.0776 178.8729 182.9150 189.6891 222.6821 240.4897 304.9105 333.8913 347.0511 402.7297 435.6508 493.4559 535.4334 578.5076 616.9960 669.6338 750.2341 779.1696 784.6753 790.4553 795.6350 876.9529 940.8878 952.7944 1039.6817 1076.9543 1081.5917 1099.2621 1137.1683 1180.0952 1191.0858 1211.9640 1292.2146 1308.0083 1311.4432 1349.8971 1362.6095 1380.6814 1389.6601 1395.2203 1461.5751 1463.9528 1470.0840 1472.3692 1481.6699 1484.3780 1485.6634 1583.7775 2989.8045 2989.8625 3016.3357 3021.0106 3078.1133 3078.8537 3093.6275 3093.8819 3106.5708 3108.4095 4.0213 2.8734 2.8019 5.1117 14.1434 2.3686 5.7470 12.3245 11.2060 1.0709 1.2693 3.4557 3.6218 3.3893 4.7326 13.3908 5.1048 3.4158 4.3955 12.3564 10.8979 3.1731 2.0799 4.7492 2.9582 1.3472 9.7108 2.1301 2.7461 2.9163 2.1426 1.8634 1.8157 7.2469 8.0305 2.3005 3.4446 2.5508 1.2654 2.1371 1.2332 1.2859 3.4575 1.2100 1.5499 1.0717 1.1333 1.0451 1.0617 1.4126 1.0580 2.8894 5.1053 1.0357 1.0358 1.0634 1.0634 1.1000 1.0999 1.0982 1.0990 1.1029 1.1032 0.0057 0.0044 0.0077 0.0246 0.1645 0.0353 0.1083 0.2429 0.2376 0.0313 0.0433 0.1893 0.2379 0.2405 0.4522 1.4974 0.7324 0.5770 0.8667 2.7715 2.8792 1.0523 0.7440 1.7229 1.0890 0.5025 4.4000 1.1110 1.4688 1.8573 1.4642 1.2843 1.2927 5.5214 6.5891 1.9229 2.9810 2.5096 1.2756 2.1656 1.3240 1.4067 3.8833 1.3768 1.7776 1.3489 1.4310 1.3308 1.3561 1.8272 1.3734 3.7575 7.5450 5.4548 5.4555 5.7004 5.7178 6.1403 6.1429 6.1924 6.1981 6.2711 6.2805 0.0322 0.1738 0.1216 1.0961 0.0490 1.0910 0.1691 0.1092 0.4289 0.3907 0.7548 2.5833 5.8797 8.7611 0.0985 7.5419 7.5887 4.4514 3.6173 0.0754 1.6816 1.8267 29.4472 68.6197 73.6821 43.2872 9.0136 0.1258 7.5171 57.0937 14.3382 45.4789 8.2193 170.4805 138.4463 39.9200 6.2464 54.0645 9.8872 89.6181 3.7850 45.1897 450.8449 0.5777 96.0550 12.3450 20.1757 4.0145 0.0006 229.4113 21.9718 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