Gaussian 09 GINC-KIMIK2022 CBGUSER 000220279 EM64L-G09RevD.01 6-Dec-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 345.3701999999999 0 1 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16746.inp" -scrdir="/scratch/" chk=000220279.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 000220279 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 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 13 14 15 16 17 9 18 12 18 18 10 11 19 20 21 22 23 24 25 13 14 16 15 17 17 1.6959 1.6962 1.701 1.7013 1.7017 1.5063 1.3477 1.3879 1.4087 1.2024 1.5145 1.513 1.1121 1.0967 1.0996 1.1002 1.0973 1.1015 1.0989 1.4048 1.405 1.4019 1.4007 1.4038 1.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 12 6 6 6 10 10 11 9 9 9 20 20 21 9 9 9 23 23 24 7 7 13 1 1 12 2 2 12 3 3 14 4 4 13 5 5 15 6 6 7 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 14 14 12 16 16 12 15 15 14 17 17 13 17 17 15 16 16 7 8 8 115.9653 117.2426 100.5047 108.1963 106.336 114.9276 113.1092 112.5542 111.3183 111.4911 111.7053 108.0167 107.7297 106.3414 111.5552 111.5581 111.9491 107.1634 107.2629 107.0741 116.5337 121.9391 121.2916 119.7997 121.2281 118.9707 119.3242 121.5016 119.1741 120.0782 119.9007 120.0205 119.9139 119.9012 120.1839 119.8157 119.8306 120.3537 104.658 129.9854 125.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 18 18 18 9 9 18 18 12 12 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 7 7 14 14 7 7 13 13 1 1 12 12 2 2 12 12 3 3 14 14 4 4 13 13 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 18 18 12 12 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 10 11 19 7 8 13 14 6 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 16 1 16 2 15 2 15 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 167.3767 -71.8147 49.3219 175.8589 -3.1667 126.5383 -58.9727 171.5485 -9.3668 -179.4404 -58.745 60.0833 64.6851 -174.6195 -55.7913 -66.4768 54.2186 173.0468 -170.8901 69.2936 -50.6784 -59.5193 -179.3355 60.6924 71.9086 -47.9076 -167.8797 -5.6639 173.8945 179.8088 -0.6328 5.6469 -174.244 179.8762 -0.0148 0.031 -179.6089 -179.5209 0.8392 0.2822 -179.4307 -179.8294 0.4577 0.0334 -179.9636 179.7468 -0.2502 -0.0454 179.9517 179.5946 -0.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 10153 NPrTT= 48599 LenC2= 8106 LenP2D= 24302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.49D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00381 0.00513 0.00564 0.01680 0.02003 0.02041 0.02045 0.02050 0.02057 0.02060 0.02104 0.02188 0.02321 0.02466 0.04107 0.05173 0.05672 0.05701 0.05826 0.05843 0.08142 0.09256 0.15821 0.15928 0.15999 0.16001 0.16051 0.16187 0.18885 0.19119 0.21140 0.23240 0.24581 0.24988 0.24999 0.25000 0.25004 0.25012 0.25050 0.25309 0.26305 0.27257 0.28314 0.29977 0.31061 0.31684 0.32424 0.33580 0.33608 0.33751 0.33774 0.33977 0.34014 0.35302 0.35650 0.35748 0.36140 0.36336 0.40851 0.41786 0.44030 0.44837 0.45324 0.46480 0.47590 0.49641 0.56089 1.01173 RFO step: Lambda=-1.39826536D-07. 1 2 3 0.00192302 0.00000200 0.00000000 0.00000106 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.39278 3.39137 3.39344 3.39388 3.39467 2.88063 2.57030 2.66029 2.69552 2.35050 2.88657 2.89640 2.09022 2.08759 2.08399 2.08558 2.08845 2.08424 2.08605 2.66911 2.66867 2.66884 2.66952 2.67576 2.67618 2.02119 2.03216 1.82334 1.89546 1.85731 2.00026 1.94937 1.92879 1.91283 1.93699 1.93174 1.89423 1.89312 1.89396 1.91071 1.93983 1.93056 1.88488 1.89081 1.90583 2.09767 2.08907 2.09365 2.06998 2.11506 2.09815 2.06919 2.11655 2.09744 2.09383 2.09878 2.09058 2.09453 2.09867 2.08998 2.09300 2.09362 2.09656 1.84896 2.25792 2.17625 2.75225 -1.38901 0.68768 3.11497 -0.03681 1.52935 -1.69242 -3.13029 0.02088 -3.11644 -1.02451 1.07950 1.09470 -3.09657 -0.99255 -1.11577 0.97616 3.08017 -3.11040 1.09205 -1.02808 -1.07942 3.12304 1.00290 1.14160 -0.93913 -3.05926 -0.07989 3.06045 -3.14109 -0.00075 0.08752 -3.05835 -3.13407 0.00325 -0.00135 3.13779 3.14153 -0.00252 -0.00689 3.13474 3.13910 -0.00246 -0.00077 3.14080 3.14078 -0.00083 0.00083 -3.14074 -3.13830 0.00331 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00010 -0.00008 -0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00009 0.00006 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00019 -0.00020 -0.00008 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00006 -0.00009 -0.00007 -0.00006 0.00002 -0.00022 0.00002 -0.00016 0.00006 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00006 0.00008 -0.00012 -0.00018 0.00012 0.00006 -0.00016 0.00008 0.00009 0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00014 -0.00017 -0.00022 -0.00002 0.00008 -0.00092 -0.00068 0.00028 0.00019 0.00045 0.00041 0.00043 0.00061 0.00057 0.00059 0.00055 0.00051 0.00053 0.00053 0.00047 0.00052 0.00048 0.00041 0.00046 0.00055 0.00049 0.00053 -0.00014 0.00013 -0.00039 -0.00012 -0.00018 -0.00003 0.00006 0.00022 0.00024 0.00023 -0.00004 -0.00005 -0.00001 0.00001 -0.00017 -0.00015 0.00011 0.00000 0.00010 -0.00002 -0.00001 0.00011 0.00000 0.00012 0.00006 0.00008 0.00002 0.00001 -0.00008 0.00005 0.00009 -0.00015 -0.00011 -0.00004 -0.00003 0.00006 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00014 0.00004 -0.00005 -0.00003 0.00010 0.00002 0.00001 0.00033 0.00008 -0.00017 -0.00001 0.00007 -0.00004 0.00006 0.00004 -0.00006 0.00008 -0.00006 0.00001 -0.00002 0.00018 0.00001 -0.00014 0.00004 -0.00004 -0.00004 0.00024 -0.00011 -0.00015 0.00001 -0.00011 0.00010 -0.00014 0.00005 0.00008 -0.00003 0.00001 0.00002 -0.00007 0.00006 0.00000 0.00005 0.00000 -0.00005 0.00012 -0.00013 0.00000 0.00009 0.00013 0.00010 0.00029 0.00020 -0.00138 -0.00164 0.00152 0.00160 0.00154 0.00146 0.00145 0.00165 0.00157 0.00157 0.00155 0.00147 0.00146 0.00128 0.00111 0.00125 0.00131 0.00113 0.00128 0.00136 0.00119 0.00133 0.00020 -0.00045 0.00045 -0.00019 0.00038 0.00038 0.00014 0.00014 0.00001 -0.00049 0.00067 0.00017 -0.00050 -0.00007 -0.00050 -0.00007 -0.00023 0.00048 -0.00066 0.00004 0.00011 -0.00060 0.00061 -0.00009 0.00005 0.00009 0.00004 0.00001 -0.00012 0.00006 0.00008 -0.00035 -0.00031 -0.00011 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00003 -0.00011 -0.00012 0.00003 -0.00004 0.00002 0.00012 0.00010 -0.00033 0.00005 0.00011 0.00000 0.00006 0.00006 -0.00008 0.00013 -0.00009 -0.00001 -0.00002 0.00024 -0.00002 -0.00018 0.00008 -0.00007 -0.00004 0.00030 -0.00003 -0.00027 -0.00017 0.00001 0.00016 -0.00030 0.00013 0.00017 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00006 0.00000 -0.00006 0.00014 -0.00013 -0.00001 -0.00005 -0.00004 -0.00012 0.00027 0.00028 -0.00230 -0.00231 0.00180 0.00179 0.00199 0.00187 0.00188 0.00226 0.00214 0.00216 0.00210 0.00198 0.00199 0.00182 0.00158 0.00177 0.00178 0.00155 0.00174 0.00191 0.00168 0.00187 0.00005 -0.00032 0.00006 -0.00031 0.00020 0.00035 0.00021 0.00036 0.00025 -0.00026 0.00063 0.00012 -0.00051 -0.00006 -0.00067 -0.00022 -0.00011 0.00048 -0.00056 0.00002 0.00010 -0.00049 0.00061 0.00003 3.39283 3.39146 3.39348 3.39389 3.39455 2.88068 2.57038 2.65994 2.69521 2.35039 2.88651 2.89643 2.09021 2.08760 2.08400 2.08557 2.08844 2.08424 2.08604 2.66919 2.66870 2.66873 2.66941 2.67579 2.67614 2.02121 2.03228 1.82343 1.89514 1.85736 2.00037 1.94937 1.92885 1.91289 1.93692 1.93188 1.89414 1.89310 1.89394 1.91095 1.93981 1.93039 1.88496 1.89073 1.90579 2.09797 2.08904 2.09338 2.06980 2.11507 2.09831 2.06889 2.11668 2.09760 2.09385 2.09876 2.09058 2.09450 2.09870 2.08998 2.09306 2.09362 2.09650 1.84910 2.25780 2.17624 2.75220 -1.38905 0.68756 3.11524 -0.03653 1.52705 -1.69473 -3.12849 0.02267 -3.11445 -1.02265 1.08138 1.09696 -3.09443 -0.99039 -1.11367 0.97813 3.08216 -3.10858 1.09363 -1.02631 -1.07763 3.12458 1.00464 1.14352 -0.93745 -3.05739 -0.07983 3.06014 -3.14104 -0.00107 0.08771 -3.05800 -3.13386 0.00362 -0.00110 3.13753 -3.14103 -0.00240 -0.00740 3.13468 3.13843 -0.00268 -0.00088 3.14128 3.14022 -0.00081 0.00093 -3.14123 -3.13769 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000024 0.006919 0.001923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.960703e-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 R24 R25 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 13 14 15 16 17 9 18 12 18 18 10 11 19 20 21 22 23 24 25 13 14 16 15 17 17 1.7954 1.7946 1.7957 1.796 1.7964 1.5244 1.3601 1.4078 1.4264 1.2438 1.5275 1.5327 1.1061 1.1047 1.1028 1.1036 1.1052 1.1029 1.1039 1.4124 1.4122 1.4123 1.4127 1.416 1.4162 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 12 6 6 6 10 10 11 9 9 9 20 20 21 9 9 9 23 23 24 7 7 13 1 1 12 2 2 12 3 3 14 4 4 13 5 5 15 6 6 7 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 14 14 12 16 16 12 15 15 14 17 17 13 17 17 15 16 16 7 8 8 115.8054 116.4344 104.4695 108.602 106.4162 114.6066 111.6907 110.5116 109.5969 110.9815 110.6806 108.5316 108.4676 108.5161 109.4758 111.1442 110.6131 107.9956 108.3351 109.1961 120.1879 119.6951 119.9574 118.601 121.1839 120.2151 118.5558 121.2695 120.1743 119.9675 120.2511 119.7815 120.0078 120.2449 119.7472 119.9202 119.9557 120.1242 105.9376 129.3695 124.6902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 18 18 18 9 9 18 18 12 12 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 7 7 14 14 7 7 13 13 1 1 12 12 2 2 12 12 3 3 14 14 4 4 13 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 18 18 12 12 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 10 11 19 7 8 13 14 6 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 16 1 16 2 15 2 15 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 157.6924 -79.5842 39.4012 178.4744 -2.1092 87.6253 -96.9685 -179.3525 1.1963 -178.5586 -58.7003 61.851 62.7214 -177.4202 -56.8689 -63.9288 55.9296 176.4809 -178.2127 62.5701 -58.9045 -61.846 178.9368 57.4622 65.4091 -53.8081 -175.2827 -4.5772 175.351 -179.9713 -0.0432 5.0143 -175.2305 -179.5687 0.1864 -0.0775 179.7819 -180.0038 -0.1444 -0.3946 179.6076 179.857 -0.1408 -0.0442 179.9546 179.9536 -0.0476 0.0477 -179.9512 -179.8114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.3701999999999 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354106 0.000000 6.214280 3.139644 0.000000 3.129651 6.210888 5.373627 0.000000 5.386741 5.390506 3.097836 3.097918 0.000000 4.578312 3.883930 6.724172 7.143219 7.930605 0.000000 2.879934 2.988022 5.131833 5.060949 5.872226 2.182106 0.000000 4.471984 2.887693 5.267026 6.285419 6.569792 2.311919 2.321689 0.000000 5.866147 4.744218 7.697062 8.435383 9.123775 1.506341 3.600034 2.814118 0.000000 6.691508 5.676536 8.740133 9.426268 10.212711 2.322652 4.467683 4.216487 1.514524 0.000000 5.834087 5.680842 8.369863 8.478040 9.461944 2.445719 4.174098 3.129670 1.512977 2.552341 0.000000 2.686548 2.680598 3.989458 3.987375 4.489662 3.477636 1.387894 2.757215 4.787876 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-7078.9919 -2225.1825 -665.9408 -57.7524 -77.4805 -63.0795 -318.9852 -149.4452 -344.9531 -1620.4593 -1375.3789 -480.0252 -114.0614 -51.2889 -26.3924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.3701999999999 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509920 0.000000 6.418232 3.241253 0.000000 3.240162 6.418467 5.570538 0.000000 5.578439 5.578565 3.216652 3.217787 0.000000 4.254120 4.357785 7.108817 7.042229 8.105502 0.000000 3.003410 2.990886 5.218470 5.225700 6.027118 2.224882 0.000000 3.699532 3.929606 5.926384 5.766578 6.627023 2.354437 2.366707 0.000000 5.277675 5.496377 8.258022 8.107105 9.261959 1.524362 3.655401 2.842860 0.000000 6.484868 6.152603 9.176726 9.401513 10.454873 2.412585 4.594227 4.246482 1.527507 0.000000 4.999742 6.605605 9.072437 7.960155 9.589488 2.482635 4.305260 3.294800 1.532711 2.575304 0.000000 2.765180 2.763686 4.101955 4.102811 4.622154 3.533408 1.407763 2.771345 4.841124 5.911531 5.363598 0.000000 1.795381 4.085702 4.623278 2.785149 4.101995 4.375034 2.444670 3.396574 5.581496 6.779263 5.744268 1.412432 0.000000 4.086813 1.794634 2.784686 4.624314 4.102105 4.421650 2.438400 3.513554 5.676823 6.642037 6.426557 1.412199 2.445676 0.000000 4.622600 2.801454 1.795731 4.110587 2.787357 5.769541 3.730106 4.571131 6.982588 8.019511 7.622341 2.448536 2.827551 1.412651 0.000000 2.800668 4.622607 4.110469 1.795965 2.788030 5.733240 3.734332 4.479998 6.904038 8.133218 7.053419 2.448925 1.412287 2.828353 2.454228 0.000000 4.113096 4.113457 2.791329 2.791639 1.796380 6.319687 4.231148 4.974838 7.514584 8.678952 7.893852 2.825775 2.446395 2.446943 1.415954 1.416175 0.000000 3.457798 3.600915 5.999159 5.909154 6.844930 1.360143 1.426408 1.243831 2.445157 3.644006 3.123203 2.409209 3.251409 3.322190 4.588678 4.536724 5.081244 0.000000 5.648124 5.256739 7.933937 8.194057 9.085955 2.121358 3.902403 2.529082 1.106099 2.192179 2.181911 4.898157 5.709009 5.543899 6.790041 6.924629 7.396483 2.552958 0.000000 7.335344 7.066965 10.067317 10.254600 11.347328 3.395051 5.600906 4.926713 2.164622 1.104705 2.850977 6.872373 7.697860 7.587669 8.942165 9.035246 9.591163 4.526222 2.553572 0.000000 6.884434 5.625120 8.774560 9.636553 10.366485 2.639081 4.575084 4.440861 2.180779 1.102801 3.524995 5.868572 6.914890 6.390755 7.785984 8.222552 8.602594 3.778584 2.522955 1.791911 0.000000 6.419713 6.584785 9.595150 9.479521 10.729577 2.662378 4.734439 4.805542 2.177620 1.103642 2.822340 6.118431 6.896079 6.965718 8.350954 8.292363 8.936001 4.010040 3.106685 1.791873 1.790873 0.000000 6.007953 7.484937 9.975285 8.900617 10.529262 3.447005 5.359113 4.106977 2.167971 2.843637 1.105160 6.392013 6.770088 7.397381 8.579397 8.041516 8.863811 4.105057 2.549291 2.674004 3.852704 3.189096 0.000000 4.331019 6.444190 8.598613 7.127420 8.852320 2.759924 4.090043 2.759264 2.187517 3.525770 1.102934 4.914785 5.107848 6.019323 7.091539 6.332024 7.225448 2.897153 2.499319 3.852456 4.353748 3.829442 1.786336 0.000000 4.873264 7.010468 9.485144 8.013766 9.862520 2.722029 4.440857 3.966574 2.181534 2.827167 1.103890 5.571602 5.851698 6.748193 7.954201 7.205745 8.151475 3.527165 3.099256 3.207465 3.825868 2.625318 1.790949 1.798800 0.000000 0.3921059 0.1594872 0.1187103 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= 219 219 219 219 219 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 10153 NPrTT= 48599 LenC2= 8030 LenP2D= 23984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2909.68896190006 -2909.67397048386 0.014991416198 -2909.86311048972 -0.189140005855 -2909.79322406469 0.069886425023 -2909.98967315231 -0.196449087615 -2909.99228668855 -0.002613536245 -2909.99309724570 -0.000810557150 -2909.99323383155 -0.000136585851 -2909.99324529028 -0.000011458731 -2909.99324603025 -0.000000739961 -2909.99326845236 -0.000022422115 -2909.99326886920 -0.000000416839 -2909.99326863584 0.000000233363 -2909.99326891880 -0.000000282960 -2909.99326892433 -0.000000005532 -2909.99326892489 -0.000000000563 -2909.99326892495 -0.000000000057 -2909.99326892494 0.000000000011 -2909.99326892500 -0.000000000062 -2909.99326892 19 2.902328021711e+03 -1.099342617621e+04 3.130009263586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675756. IVT= 185676 IEndB= 185676 NGot= 939524096 MDV= 561337161 LenX= 561337161 LenY= 561281964 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20710984e+00 -3.42648278e-02 -1.17698699e-01 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 17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022719038 0.042020395 0.018183570 -0.025406286 -0.046597861 -0.006726492 0.019463492 -0.043092497 -0.018730924 0.029460821 0.039935759 0.011363106 0.050512555 -0.003026107 -0.007433793 -0.002847143 -0.000383006 0.005502900 -0.002687223 -0.000966388 0.007961276 0.010094713 -0.002424571 -0.062626937 0.002177983 -0.004514378 0.007828764 -0.010603066 -0.005178472 0.003789579 0.001488559 0.009122552 -0.011119501 0.005265807 0.003214696 0.001429892 0.014367481 -0.035542558 -0.013650242 0.018023346 0.032836932 0.009214366 -0.013424298 0.027839156 0.011158758 -0.019681326 -0.024627558 -0.007569216 -0.033205919 0.001391641 0.005005432 -0.010459497 0.009409603 0.048414510 -0.003469066 0.003600363 0.000747749 -0.004438925 -0.000925655 -0.003350822 0.001626560 -0.003114287 -0.000731993 0.001378875 0.004137548 -0.000864167 -0.004783918 -0.002290604 -0.001845549 0.000955369 -0.001322308 -0.001360316 -0.001089856 0.000497604 0.005410050 0.062626937 0.018974198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2910.02514159469 -2910.02527152155 -0.000129926859 -2910.02527116973 0.000000351820 -2910.02527226927 -0.000001099537 -2910.02557326504 -0.000300995769 -2910.02557349970 -0.000000234665 -2910.02557288970 0.000000610001 -2910.02557380623 -0.000000916532 -2910.02557383210 -0.000000025868 -2910.02557383430 -0.000000002200 -2910.02557383446 -0.000000000161 -2910.02557383440 0.000000000062 -2910.02557383442 -0.000000000016 -2910.02557383 13 2.900841875116e+03 -1.088615898508e+04 3.077230595338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675756. IVT= 185676 IEndB= 185676 NGot= 939524096 MDV= 561337161 LenX= 561337161 LenY= 561281964 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V -100.739484 -100.738427 -100.738391 -100.738271 -100.738132 -18.843807 -18.829325 -18.786782 -10.093538 -10.024004 -10.017627 -10.016555 -10.016410 -10.014014 -10.013666 -9.984832 -9.905441 -9.904683 -9.218199 -9.217238 -9.217100 -9.217072 -9.216937 -7.044779 -7.043871 -7.043710 -7.043709 -7.043573 -7.030016 -7.029198 -7.029084 -7.028946 -7.028915 -7.028785 -7.028125 -7.028030 -7.027976 -7.027839 -1.069899 -0.997210 -0.964903 -0.885639 -0.846943 -0.830931 -0.806245 -0.794446 -0.774795 -0.745667 -0.703632 -0.689486 -0.643801 -0.629762 -0.585722 -0.573893 -0.536514 -0.518078 -0.507673 -0.477626 -0.446348 -0.444639 -0.438531 -0.431901 -0.425855 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6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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-0.000013567 0.000060572 -0.000046193 -0.000088462 -0.000016193 -0.000008535 0.000077522 -0.000030003 -0.000058265 0.000020451 0.000009483 0.000027627 -0.000026652 0.000010046 -0.000000016 -0.000003542 -0.000192218 -0.000008722 0.000065996 0.000085397 -0.000003912 -0.000026194 0.000083085 0.000036068 -0.000019622 -0.000041100 -0.000048861 0.000004440 0.000000600 0.000015247 0.000000292 0.000066325 0.000033400 -0.000030837 0.000098418 -0.000005833 0.000004958 -0.000009448 0.000015556 -0.000003798 -0.000007405 -0.000017179 -0.000009342 0.000004358 -0.000000304 0.000002863 -0.000014871 0.000000843 -0.000008581 -0.000003207 0.000020558 0.000009755 0.000005219 0.000004793 -0.000003710 0.000013499 -0.000004257 0.000001940 345.3701999999999 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000220279 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H7Cl5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.3701999999999 0 1 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32532.inp" -scrdir="/scratch/" chk=000220279-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 000220279 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 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000041 0.047127 0.019119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.415154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1998.0609459085 234 520 234 88 88 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 25 25 25 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 0 0 345.3701999999999 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509921 0.000000 6.418231 3.241253 0.000000 3.240161 6.418467 5.570538 0.000000 5.578438 5.578564 3.216652 3.217787 0.000000 4.254120 4.357786 7.108817 7.042229 8.105501 0.000000 3.003410 2.990886 5.218470 5.225700 6.027118 2.224882 0.000000 3.699532 3.929607 5.926384 5.766578 6.627022 2.354436 2.366707 0.000000 5.277675 5.496377 8.258022 8.107104 9.261958 1.524362 3.655401 2.842860 0.000000 6.484868 6.152604 9.176726 9.401513 10.454873 2.412585 4.594227 4.246482 1.527507 0.000000 4.999743 6.605605 9.072437 7.960156 9.589488 2.482636 4.305260 3.294801 1.532711 2.575304 0.000000 2.765181 2.763686 4.101956 4.102812 4.622154 3.533407 1.407762 2.771345 4.841123 5.911530 5.363598 0.000000 1.795381 4.085702 4.623278 2.785150 4.101996 4.375033 2.444670 3.396574 5.581496 6.779262 5.744268 1.412433 0.000000 4.086813 1.794634 2.784686 4.624314 4.102105 4.421649 2.438400 3.513554 5.676823 6.642037 6.426557 1.412199 2.445677 0.000000 4.622600 2.801454 1.795730 4.110588 2.787357 5.769541 3.730106 4.571131 6.982588 8.019511 7.622341 2.448537 2.827552 1.412651 0.000000 2.800667 4.622607 4.110469 1.795965 2.788030 5.733239 3.734332 4.479998 6.904037 8.133218 7.053419 2.448925 1.412287 2.828352 2.454229 0.000000 4.113095 4.113457 2.791329 2.791640 1.796381 6.319686 4.231147 4.974837 7.514584 8.678952 7.893852 2.825775 2.446395 2.446942 1.415954 1.416175 0.000000 3.457798 3.600915 5.999159 5.909154 6.844931 1.360142 1.426408 1.243831 2.445156 3.644005 3.123204 2.409209 3.251409 3.322191 4.588679 4.536724 5.081244 0.000000 5.648124 5.256739 7.933937 8.194058 9.085955 2.121359 3.902404 2.529082 1.106100 2.192179 2.181912 4.898157 5.709010 5.543900 6.790041 6.924630 7.396483 2.552958 0.000000 7.335344 7.066966 10.067317 10.254600 11.347329 3.395052 5.600907 4.926713 2.164623 1.104706 2.850977 6.872373 7.697861 7.587669 8.942165 9.035246 9.591163 4.526222 2.553572 0.000000 6.884434 5.625120 8.774560 9.636553 10.366484 2.639082 4.575084 4.440861 2.180779 1.102801 3.524995 5.868571 6.914889 6.390754 7.785984 8.222551 8.602594 3.778583 2.522954 1.791911 0.000000 6.419713 6.584785 9.595150 9.479521 10.729577 2.662379 4.734439 4.805542 2.177620 1.103643 2.822341 6.118430 6.896078 6.965718 8.350955 8.292363 8.936001 4.010039 3.106685 1.791873 1.790873 0.000000 6.007954 7.484938 9.975285 8.900618 10.529262 3.447006 5.359114 4.106977 2.167972 2.843638 1.105160 6.392014 6.770088 7.397382 8.579397 8.041517 8.863811 4.105058 2.549292 2.674005 3.852705 3.189097 0.000000 4.331020 6.444190 8.598613 7.127420 8.852320 2.759924 4.090043 2.759264 2.187517 3.525770 1.102934 4.914785 5.107848 6.019324 7.091539 6.332024 7.225448 2.897154 2.499320 3.852456 4.353748 3.829442 1.786336 0.000000 4.873264 7.010468 9.485144 8.013766 9.862520 2.722029 4.440857 3.966574 2.181534 2.827168 1.103890 5.571602 5.851698 6.748193 7.954201 7.205745 8.151475 3.527165 3.099257 3.207465 3.825868 2.625318 1.790949 1.798800 0.000000 C10H7Cl5O3 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 0 0 345.3701999999999 AuxInfo=1/0/N:10,11,9,17,15,16,14,13,12,18,5,3,4,2,1,8,6,7/E:(1,2)(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:25ClClClClClOOO1CCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6;s9;s9;s7;s1s12;s2s12;s3s14;s4s13;s5s15s16;s6s7s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3921059 0.1594872 0.1187103 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= 10153 NPrTT= 48599 LenC2= 8030 LenP2D= 23984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2909.73340418236 -2909.66462295986 0.068781222506 -2909.85618654048 -0.191563580627 -2909.87632667984 -0.020140139353 -2910.02187398489 -0.145547305056 -2910.02429539040 -0.002421405508 -2910.02519581878 -0.000900428377 -2910.02532256507 -0.000126746294 -2910.02533234981 -0.000009784741 -2910.02533358903 -0.000001239217 -2910.02554832397 -0.000214734941 -2910.02554875877 -0.000000434798 -2910.02554829825 0.000000460516 -2910.02554885427 -0.000000556020 -2910.02554887106 -0.000000016793 -2910.02554887200 -0.000000000940 -2910.02554887211 -0.000000000109 -2910.02554887216 -0.000000000044 -2910.02554887214 0.000000000013 -2910.02554887 19 2.900841908833e+03 -1.088615903809e+04 3.077230634481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676132. IVT= 186052 IEndB= 186052 NGot= 939524096 MDV= 561336785 LenX= 561336785 LenY= 561281588 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= 27495 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384497965. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.65D-14 1.28D-09 XBig12= 3.69D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.65D-14 1.28D-09 XBig12= 9.26D+01 3.32D+00. 75 vectors produced by pass 2 Test12= 1.65D-14 1.28D-09 XBig12= 1.02D+00 2.14D-01. 75 vectors produced by pass 3 Test12= 1.65D-14 1.28D-09 XBig12= 2.55D-03 5.45D-03. 62 vectors produced by pass 4 Test12= 1.65D-14 1.28D-09 XBig12= 1.24D-06 1.68D-04. 26 vectors produced by pass 5 Test12= 1.65D-14 1.28D-09 XBig12= 2.62D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.28D-09 XBig12= 4.78D-14 2.31D-08. 2 vectors produced by pass 7 Test12= 1.65D-14 1.28D-09 XBig12= 2.44D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 393 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.141 0.238 195.110 13.989 0.001 88.167 370.949 0.201 369.152 44.498 0.515 162.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1574.200S Wed Dec 6 04:06:48 2017 -100.73947 -100.73843 -100.73839 -100.73827 -100.73814 -18.84381 -18.82932 -18.78678 -10.09353 -10.02401 -10.01763 -10.01656 -10.01641 -10.01401 -10.01367 -9.98483 -9.90544 -9.90469 -9.21819 -9.21724 -9.21710 -9.21707 -9.21694 -7.04477 -7.04387 -7.04371 -7.04371 -7.04358 -7.03001 -7.02919 -7.02908 -7.02895 -7.02892 -7.02879 -7.02813 -7.02803 -7.02798 -7.02784 -1.06990 -0.99721 -0.96490 -0.88564 -0.84694 -0.83093 -0.80624 -0.79445 -0.77480 -0.74567 -0.70363 -0.68949 -0.64380 -0.62976 -0.58572 -0.57389 -0.53651 -0.51808 -0.50767 -0.47763 -0.44635 -0.44464 -0.43853 -0.43190 -0.42586 -0.42081 -0.40965 -0.40049 -0.39256 -0.38453 -0.36700 -0.36458 -0.35987 -0.34651 -0.33837 -0.33319 -0.31776 -0.31569 -0.31454 -0.31382 -0.30942 -0.30249 -0.29464 -0.29134 -0.28740 -0.27831 -0.27280 -0.26462 -0.24592 -0.24343 -0.10714 -0.08917 -0.08786 -0.05205 -0.04599 -0.03596 -0.00936 0.01611 0.01756 0.04560 0.06661 0.09422 0.10010 0.10347 0.13134 0.13670 0.14699 0.16215 0.17206 0.17485 0.17910 0.19069 0.19922 0.19991 0.20936 0.21556 0.23202 0.24913 0.25750 0.26461 0.27191 0.28416 0.30355 0.31328 0.31410 0.31711 0.31965 0.32458 0.32973 0.33272 0.33964 0.34605 0.35373 0.35878 0.37631 0.37986 0.38988 0.39987 0.42664 0.44424 0.45184 0.46726 0.47166 0.47382 0.49251 0.49477 0.51709 0.55320 0.56481 0.57290 0.58843 0.59993 0.61472 0.62224 0.63128 0.64313 0.65337 0.66454 0.66617 0.69543 0.70126 0.70985 0.72646 0.73384 0.76590 0.77435 0.78005 0.80553 0.82146 0.82357 0.84198 0.86711 0.87950 0.89194 0.92054 0.93094 0.93690 0.94855 0.96117 0.97117 0.98845 1.00721 1.02274 1.05006 1.07022 1.08497 1.10290 1.11421 1.13162 1.17665 1.20542 1.22317 1.24875 1.27662 1.33225 1.62930 1.69779 1.73648 5.80566 5.81436 5.83586 5.83673 5.84470 5.85591 5.86250 5.86961 5.87819 5.88020 5.88779 5.89557 5.89801 5.93055 5.98845 8.60724 8.79269 8.84974 8.90734 8.94158 22.18673 22.32517 22.46377 22.49624 22.49900 22.60384 22.60629 22.61304 22.61870 22.74606 41.48091 41.49909 41.52468 217.48674 217.69764 217.76287 217.82809 217.85676 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 24 25 Cl Cl Cl Cl Cl O O O C C C C C C C C C C H H H H H H H 0.059634 0.063969 0.062594 0.062360 0.068422 -0.234493 -0.261175 -0.233728 0.021186 -0.677346 -0.675671 0.717223 -0.303981 -0.317714 -0.078488 -0.082764 -0.117047 0.304319 0.238294 0.212382 0.238856 0.230900 0.219486 0.254054 0.228728 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 18 Cl Cl Cl Cl Cl O O O C C C C C C C C C C 0.059634 0.063969 0.062594 0.062360 0.068422 -0.234493 -0.261175 -0.233728 0.259481 0.004790 0.026598 0.717223 -0.303981 -0.317714 -0.078488 -0.082764 -0.117047 0.304319 0.00000 -1.28723796e+00 -4.05588975e-02 9.70447123e-02 2.33140647e+02 2.37517115e-01 1.95110047e+02 1.39891971e+01 5.06795545e-04 8.81670435e+01 -3.5687 -1.9792 -0.0010 0.0017 0.0018 6.4451 13.7844 31.1981 36.1675 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 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|A|A|A|A|A|A 13.4000 31.1483 36.1559 63.9757 69.1072 76.2857 92.0693 102.7378 148.6829 173.7043 193.6490 198.9809 200.4886 212.1261 213.5285 238.9623 252.3297 291.1046 315.5591 317.8597 325.0833 347.2219 360.9856 365.5309 389.5720 448.4047 528.9990 581.4252 591.9995 611.8757 659.2014 678.8925 683.6704 709.7236 768.2504 802.1718 824.9311 860.6870 898.1265 930.4952 943.1737 975.9949 1063.4541 1098.5365 1143.9466 1160.2198 1190.3491 1233.9265 1327.6300 1329.1852 1334.4496 1337.7747 1363.6132 1385.7074 1402.3957 1456.6807 1465.4808 1473.1313 1487.7822 1536.3049 1545.3366 1659.0049 2994.1037 2999.1153 3030.8354 3090.4565 3099.4971 3104.1543 3109.5458 6.9885 4.3104 6.8112 7.4304 10.9993 20.5486 5.7362 10.2387 5.2227 10.8490 1.0277 28.9171 30.6809 8.3545 34.0968 1.3646 3.4215 18.5312 20.6192 13.1338 12.1892 7.4182 18.1466 4.8019 3.4402 2.7521 6.7568 11.8858 12.0868 13.1243 14.0140 12.5922 10.4549 9.8897 7.5968 7.0061 12.9528 7.0101 3.3049 1.2247 1.3521 9.3523 6.6081 2.1203 5.0899 2.0667 1.9896 12.3208 1.3758 7.0230 1.5015 12.0030 11.5759 1.2583 1.2261 1.0516 1.0474 1.0505 1.0491 11.9933 11.9935 11.8934 1.0357 1.0361 1.0872 1.0990 1.0992 1.1012 1.1008 0.0007 0.0025 0.0052 0.0179 0.0310 0.0705 0.0286 0.0637 0.0680 0.1929 0.0227 0.6746 0.7266 0.2215 0.9160 0.0459 0.1284 0.9252 1.2097 0.7818 0.7590 0.5269 1.3932 0.3780 0.3076 0.3260 1.1140 2.3674 2.4958 2.8950 3.5880 3.4194 2.8791 2.9350 2.6417 2.6562 5.1933 3.0596 1.5707 0.6247 0.7087 5.2488 4.4031 1.5076 3.9243 1.6391 1.6610 11.0527 1.4287 7.3104 1.5753 12.6562 12.6819 1.4236 1.4208 1.3148 1.3253 1.3431 1.3681 16.6780 16.8750 19.2864 5.4705 5.4906 5.8843 6.1843 6.2215 6.2519 6.2710 0.3298 0.3547 0.3527 0.7164 0.5188 0.2399 0.1330 0.6227 1.0048 1.0379 0.0226 0.0774 0.0779 0.8345 0.0074 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