Gaussian 09 GINC-KIMIK2028 CBGUSER 000219909 EM64L-G09RevD.01 27-Nov-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 259.88169999999997 0 1 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8829.inp" -scrdir="/scratch/" chk=000219909.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 000219909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 8 8 10 13 9 20 12 9 12 16 9 10 14 11 15 17 18 19 13 21 22 1.7663 1.7816 1.7985 1.77 1.4229 0.9835 1.2155 1.4752 1.4006 1.0234 1.5547 1.5363 1.1243 1.512 1.1228 1.0997 1.1004 1.1016 1.5174 1.1148 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 1 1 1 2 2 9 5 5 5 7 7 8 3 3 3 8 8 11 10 10 10 17 17 18 6 6 7 4 4 4 12 12 21 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 20 12 16 16 2 9 10 9 10 10 7 8 14 8 14 14 8 11 15 11 15 15 17 18 19 18 19 19 7 13 13 12 21 22 21 22 22 111.4447 120.9358 116.8364 121.8899 106.6149 107.1803 112.0834 108.7552 107.5165 114.3861 107.7155 103.1287 111.2317 111.0812 111.075 112.2597 108.7714 108.4954 105.8531 113.226 109.2028 111.0021 111.2136 111.9811 112.6015 107.4297 106.3737 106.9019 121.4046 122.1837 116.3977 111.7783 108.6051 109.125 109.2372 110.8741 107.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 12 12 12 16 16 16 9 9 16 16 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 14 5 8 14 5 8 14 6 13 6 13 5 7 14 5 7 14 5 7 14 3 11 15 3 11 15 3 11 15 17 18 19 17 18 19 17 18 19 4 21 22 4 21 22 80.3183 -162.1502 -41.6253 -116.4762 131.2711 5.5645 56.973 -55.2797 179.0137 2.2067 -179.1251 -170.9074 7.7609 60.7636 175.9004 -59.056 -54.1377 60.9991 -173.9573 -174.3313 -59.1945 65.8491 73.5579 -47.1359 -171.3616 -169.5938 69.7124 -54.5132 -48.7124 -169.4062 66.3682 65.217 -174.5732 -54.0664 -173.9329 -53.723 66.7837 -50.6935 69.5163 -169.977 -141.6435 -21.4246 96.3541 39.6995 159.9185 -82.3028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 29699 LenC2= 5587 LenP2D= 17224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.19D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00410 0.00615 0.00773 0.00891 0.01104 0.01335 0.01747 0.03526 0.03775 0.04926 0.05074 0.05639 0.05765 0.05909 0.05998 0.06812 0.06967 0.07611 0.07817 0.10437 0.13730 0.14272 0.15496 0.15921 0.15971 0.16037 0.16086 0.16318 0.17772 0.18051 0.18209 0.19225 0.20033 0.20984 0.22724 0.23298 0.24054 0.24824 0.25728 0.26926 0.27532 0.28195 0.29887 0.30510 0.31223 0.31522 0.31829 0.32268 0.32551 0.33263 0.33614 0.33765 0.33957 0.35367 0.42319 0.43870 0.45856 0.50768 0.92636 RFO step: Lambda=-1.02890652D-07. 1 2 3 0.00207359 0.00000304 0.00000000 0.00000277 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.51245 3.60830 3.61486 3.57379 2.74265 1.87057 2.39568 2.76447 2.60690 1.94068 2.93075 2.91803 2.09094 2.88453 2.08161 2.08238 2.08730 2.08133 2.88750 2.07850 2.07792 1.89936 2.10374 2.07526 2.08576 1.89358 1.89451 1.94142 1.87871 1.83667 2.01414 1.95841 1.88288 1.95052 1.92254 1.86171 1.88687 1.89239 1.88472 1.79731 2.03357 1.88431 1.95590 1.91030 1.92115 1.93792 1.89711 1.90014 1.89661 2.16388 2.05443 2.06487 2.00867 1.85560 1.85489 1.90890 1.91343 1.92038 1.51668 -2.64563 -0.57369 -1.72201 2.46317 0.41942 1.21356 -0.88444 -2.92819 -0.04064 3.10372 -2.97498 0.16938 1.01708 -3.12311 -1.09506 -1.02924 1.11375 -3.14139 -3.07381 -0.93082 1.09722 1.24314 -0.88620 -3.10434 -2.99291 1.16094 -1.05721 -0.92483 -3.05417 1.01088 1.03687 3.12091 -1.06135 -3.11295 -1.02891 1.07201 -0.93062 1.15342 -3.02884 3.13397 -1.06235 1.04466 -0.01022 2.07665 -2.09953 0.00005 -0.00009 0.00002 0.00009 0.00000 0.00002 -0.00010 0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 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 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00030 -0.00007 -0.00012 -0.00009 0.00006 -0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00008 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00005 -0.00009 -0.00009 -0.00004 0.00006 0.00004 0.00012 -0.00007 -0.00006 0.00001 0.00003 0.00006 0.00003 0.00004 0.00004 0.00003 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00007 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00012 -0.00001 -0.00009 0.00003 0.00043 0.00039 0.00039 -0.00042 -0.00032 -0.00041 -0.00050 -0.00040 -0.00050 -0.00027 0.00003 -0.00019 0.00012 0.00002 -0.00008 0.00003 0.00014 0.00004 0.00015 -0.00002 -0.00012 -0.00001 0.00020 0.00014 0.00023 0.00010 0.00004 0.00014 0.00026 0.00021 0.00030 0.00025 0.00029 0.00027 0.00031 0.00035 0.00033 0.00020 0.00024 0.00022 -0.00141 -0.00145 -0.00148 -0.00170 -0.00174 -0.00177 0.00033 -0.00046 -0.00005 0.00025 0.00000 0.00002 -0.00014 0.00002 0.00004 -0.00003 0.00005 -0.00020 0.00003 -0.00001 -0.00001 0.00003 0.00007 0.00002 -0.00009 -0.00004 0.00004 -0.00014 0.00016 -0.00012 -0.00001 0.00020 -0.00010 -0.00007 0.00001 0.00012 -0.00013 0.00001 -0.00004 0.00007 -0.00011 -0.00002 0.00009 -0.00001 0.00004 0.00000 0.00015 -0.00002 -0.00017 -0.00006 0.00011 0.00012 -0.00003 -0.00004 -0.00011 0.00016 0.00003 -0.00019 -0.00003 -0.00012 -0.00013 0.00013 0.00015 -0.00001 0.00054 0.00038 0.00051 -0.00224 -0.00212 -0.00216 -0.00208 -0.00195 -0.00200 0.00036 0.00018 0.00021 0.00003 0.00079 0.00070 0.00068 0.00059 0.00051 0.00048 0.00051 0.00043 0.00040 -0.00042 -0.00057 -0.00044 -0.00015 -0.00030 -0.00016 -0.00012 -0.00027 -0.00014 0.00020 0.00020 0.00021 0.00033 0.00032 0.00034 0.00027 0.00027 0.00028 -0.00044 -0.00052 -0.00036 -0.00027 -0.00035 -0.00019 0.00063 -0.00053 -0.00017 0.00016 0.00006 0.00001 -0.00014 -0.00003 0.00006 -0.00002 -0.00002 -0.00024 0.00003 0.00000 0.00002 0.00002 0.00005 0.00001 -0.00008 -0.00002 0.00002 -0.00008 0.00022 -0.00014 -0.00007 0.00012 -0.00019 -0.00011 0.00007 0.00016 -0.00002 -0.00006 -0.00011 0.00008 -0.00007 0.00004 0.00013 0.00004 0.00008 0.00003 0.00010 -0.00006 -0.00019 -0.00006 0.00011 0.00005 0.00000 -0.00002 -0.00008 0.00018 0.00001 -0.00020 -0.00006 -0.00014 -0.00001 0.00012 0.00006 0.00002 0.00097 0.00077 0.00090 -0.00266 -0.00243 -0.00257 -0.00258 -0.00236 -0.00249 0.00009 0.00022 0.00002 0.00015 0.00081 0.00062 0.00071 0.00074 0.00055 0.00064 0.00050 0.00031 0.00039 -0.00023 -0.00043 -0.00021 -0.00005 -0.00026 -0.00003 0.00014 -0.00007 0.00016 0.00046 0.00049 0.00048 0.00064 0.00067 0.00067 0.00048 0.00051 0.00051 -0.00184 -0.00197 -0.00184 -0.00196 -0.00209 -0.00196 3.51307 3.60776 3.61469 3.57395 2.74271 1.87058 2.39554 2.76444 2.60696 1.94066 2.93072 2.91778 2.09097 2.88453 2.08163 2.08240 2.08736 2.08134 2.88742 2.07848 2.07794 1.89928 2.10396 2.07512 2.08569 1.89370 1.89432 1.94131 1.87878 1.83683 2.01412 1.95835 1.88278 1.95060 1.92247 1.86175 1.88700 1.89243 1.88480 1.79734 2.03368 1.88425 1.95571 1.91024 1.92125 1.93797 1.89712 1.90013 1.89653 2.16406 2.05445 2.06467 2.00861 1.85546 1.85488 1.90901 1.91349 1.92040 1.51765 -2.64486 -0.57279 -1.72467 2.46074 0.41685 1.21098 -0.88680 -2.93069 -0.04056 3.10393 -2.97497 0.16952 1.01789 -3.12249 -1.09436 -1.02850 1.11430 -3.14075 -3.07332 -0.93052 1.09762 1.24292 -0.88663 -3.10455 -2.99296 1.16068 -1.05724 -0.92469 -3.05423 1.01104 1.03733 3.12140 -1.06086 -3.11231 -1.02824 1.07268 -0.93015 1.15393 -3.02834 3.13212 -1.06432 1.04282 -0.01218 2.07456 -2.10149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.008077 0.002074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191070e-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 1 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 8 8 10 13 9 20 12 9 12 16 9 10 14 11 15 17 18 19 13 21 22 1.8587 1.9094 1.9129 1.8912 1.4513 0.9899 1.2677 1.4629 1.3795 1.027 1.5509 1.5442 1.1065 1.5264 1.1015 1.1019 1.1046 1.1014 1.528 1.0999 1.0996 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 1 1 1 2 2 9 5 5 5 7 7 8 3 3 3 8 8 11 10 10 10 17 17 18 6 6 7 4 4 4 12 12 21 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 20 12 16 16 2 9 10 9 10 10 7 8 14 8 14 14 8 11 15 11 15 15 17 18 19 18 19 19 7 13 13 12 21 22 21 22 22 108.8251 120.5355 118.9038 119.5054 108.4944 108.5475 111.2349 107.6421 105.2335 115.4017 112.2087 107.8813 111.7568 110.1535 106.6681 108.1098 108.4261 107.9863 102.9782 116.515 107.9632 112.0647 109.4521 110.0736 111.0347 108.6965 108.8701 108.6679 123.9813 117.7103 118.3082 115.0882 106.318 106.2775 109.3718 109.6314 110.0296 -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 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 20 20 20 12 12 12 16 16 16 9 9 16 16 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 15 15 15 6 6 6 7 7 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 9 9 9 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 14 5 8 14 5 8 14 6 13 6 13 5 7 14 5 7 14 5 7 14 3 11 15 3 11 15 3 11 15 17 18 19 17 18 19 17 18 19 4 21 22 4 21 86.8992 -151.5836 -32.8702 -98.664 141.1294 24.0311 69.5318 -50.6748 -167.7731 -2.3288 177.8299 -170.4541 9.7046 58.2746 -178.9411 -62.7425 -58.9711 63.8132 -179.9882 -176.1166 -53.3322 62.8663 71.2268 -50.7754 -177.8657 -171.481 66.5168 -60.5735 -52.9886 -174.9908 57.9189 59.4084 178.8152 -60.8108 -178.359 -58.9522 61.4218 -53.3208 66.0861 -173.5399 179.5631 -60.8681 59.8545 -0.5856 118.9833 -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 0 259.88169999999997 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844885 0.000000 3.424032 4.301916 0.000000 6.610108 4.888489 5.129382 0.000000 2.870856 2.834306 4.381637 5.230410 0.000000 5.202003 5.214348 3.669765 3.791180 3.734221 0.000000 4.021447 3.091056 3.556080 2.987387 2.340581 2.283292 0.000000 1.766266 1.781602 2.715339 4.863276 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22401 0.97455 1.01047 1.08862 0.91668 1.79012 1.79935 1.79897 0.22823 0.22715 0.22735 0.76487 0.88572 0.87887 0.64306 0.84205 0.81064 0.74384 1.22401 0.97450 1.01076 1.08648 0.91520 1.80237 1.80320 1.78280 0.22705 0.22686 0.22904 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0.85011 0.92822 0.88868 0.85082 0.17715 0.18419 0.15138 0.49356 0.19082 0.49856 0.19165 0.48343 0.18466 0.50938 0.24762 0.50675 0.25625 0.50477 0.24356 0.48481 0.14907 0.49813 0.20041 0.50206 0.21474 -1.4377 0.2696 -1.6469 2.2027 -99.6908 -101.3760 -111.0959 -8.7646 3.7907 3.0225 4.3634 2.6783 -7.0417 -8.7646 3.7907 3.0225 -95.1324 55.6122 66.6506 -27.1359 5.9698 16.5781 -10.8700 18.2892 31.8850 15.0644 -2721.8672 -972.1456 -1015.9159 -147.3759 -119.6207 -161.0932 31.6985 -144.3660 -6.9820 -656.8483 -700.3682 -352.9543 -23.7449 -56.6522 -43.5096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.88169999999997 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058155 0.000000 3.497869 4.508460 0.000000 6.908128 4.923059 5.814913 0.000000 3.024848 3.042934 4.522977 5.131329 0.000000 5.331752 5.373463 3.993438 4.069445 3.605919 0.000000 4.102748 3.150768 3.604471 3.025402 2.418990 2.337768 0.000000 1.858706 1.909428 2.812630 5.091919 2.427737 4.172153 2.471571 0.000000 2.773789 2.801094 3.180275 4.466964 1.451350 2.839406 1.462894 1.550885 0.000000 2.813942 2.753135 1.912902 5.081768 3.842874 4.467082 2.987881 1.544153 2.616143 0.000000 3.205847 3.269948 2.791497 6.263341 5.038603 5.980358 4.452544 2.611304 3.999728 1.526428 0.000000 5.166073 4.527548 3.985390 2.891684 3.324939 1.267737 1.379510 3.674930 2.468556 3.944684 5.453733 0.000000 6.538625 5.377977 5.083242 1.891168 4.622672 2.396549 2.497401 4.888174 3.859083 4.940221 6.354818 1.527999 0.000000 2.948593 3.789797 2.708564 5.027905 2.126312 2.400369 2.071931 2.167105 1.106476 2.872786 4.266055 2.528020 4.039339 0.000000 3.777104 2.878588 2.412267 4.143028 4.116113 4.232481 2.621421 2.155682 2.828326 1.101541 2.192406 3.485143 4.198491 3.209527 0.000000 4.489954 2.747698 4.236005 2.478914 2.838695 3.238078 1.026961 2.736248 2.155687 3.205732 4.505936 2.086424 2.655145 2.996262 2.641465 0.000000 4.223320 4.195037 2.938775 6.479051 5.946781 6.364212 5.016802 3.539723 4.774173 2.159762 1.101946 5.848455 6.590881 4.930566 2.485501 5.064863 0.000000 3.521540 2.819718 3.793687 6.271523 5.190036 6.548576 4.712322 2.870603 4.340333 2.169654 1.104553 5.858807 6.657783 4.843002 2.576658 4.537502 1.792945 0.000000 2.801662 3.774029 2.975750 7.187505 5.220847 6.412932 5.061867 2.902577 4.316537 2.179432 1.101394 6.055353 7.116166 4.440256 3.104726 5.245078 1.792322 1.792177 0.000000 3.661371 4.027286 4.908907 5.463619 0.989861 3.330864 2.823905 3.246159 2.003344 4.561386 5.831866 3.346117 4.668289 2.252292 4.819043 3.410627 6.694026 6.083856 5.962776 0.000000 7.024064 6.040620 5.009143 2.440319 5.445038 2.713742 3.203175 5.383813 4.486211 5.141808 6.492542 2.158580 1.099894 4.485585 4.350606 3.438540 6.553756 6.902218 7.273792 5.488591 0.000000 7.236904 6.104913 6.010247 2.439537 4.973873 2.711009 3.213635 5.679082 4.476264 5.912263 7.359142 2.161676 1.099589 4.631089 5.230790 3.372937 7.650605 7.638475 8.078351 4.846072 1.802036 0.000000 0.6164259 0.3048563 0.2845553 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= 173 173 174 174 174 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 29699 LenC2= 5539 LenP2D= 17011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2278.32663909124 -2278.09100828948 0.235630801763 -2278.41854610094 -0.327537811456 -2278.41768601002 0.000860090913 -2278.54835022079 -0.130664210767 -2278.57666361117 -0.028313390378 -2278.57813617688 -0.001472565712 -2278.57844965376 -0.000313476878 -2278.57845767501 -0.000008021252 -2278.57845961210 -0.000001937091 -2278.57860808941 -0.000148477309 -2278.57860845542 -0.000000366009 -2278.57860837086 0.000000084560 -2278.57860853983 -0.000000168970 -2278.57860854366 -0.000000003836 -2278.57860854412 -0.000000000455 -2278.57860854419 -0.000000000075 -2278.57860854421 -0.000000000014 -2278.57860854 18 2.272301186776e+03 -8.136477307657e+03 2.216911297082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65638417e-01 1.06068430e-01 -6.47953042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035696190 0.016546264 0.028306492 0.000469700 0.001537971 -0.048611403 -0.011927453 -0.009605841 0.035492395 0.009256796 -0.027331032 -0.035719665 0.005800423 0.026704836 -0.004403667 -0.010425357 0.007410067 0.070842869 -0.001366624 -0.007746663 0.012181840 -0.029237857 -0.014391525 0.018236861 -0.013589378 -0.000712211 -0.004134038 -0.001434319 -0.003424398 -0.029282533 0.014804808 -0.010774831 -0.003196332 0.018045395 -0.000288530 -0.056691014 -0.026443250 0.018206007 0.026924189 -0.001008010 -0.008309940 -0.014179975 0.007992775 0.008182839 0.006068827 0.001166094 -0.002384312 -0.000385184 -0.003561484 -0.002264556 -0.000163969 -0.001386360 0.001256969 -0.003458446 -0.002128322 0.002755145 0.001643958 -0.002817647 0.001469924 0.002950937 0.008242246 0.005361022 -0.003283051 0.003851638 -0.002197204 0.000860905 0.070842869 0.018759267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2278.60903797201 -2278.60909639518 -0.000058423170 -2278.60909629725 0.000000097921 -2278.60913817203 -0.000041874779 -2278.60913818474 -0.000000012710 -2278.60913805993 0.000000124810 -2278.60913846088 -0.000000400948 -2278.60913853769 -0.000000076807 -2278.60913853805 -0.000000000359 -2278.60913853819 -0.000000000147 -2278.60913853820 -0.000000000010 -2278.60913854 11 2.271398534374e+03 -8.052218738320e+03 2.175139822036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 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 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 -100.722825 -100.720068 -100.719122 -100.705735 -18.791354 -18.770431 -14.059310 -10.055224 -10.040684 -10.031265 -10.002019 -9.987067 -9.914763 -9.201421 -9.198860 -9.197732 -9.184392 -7.027445 -7.025316 -7.023439 -7.013756 -7.013010 -7.010836 -7.010253 -7.010203 -7.010159 -7.009312 -6.996711 -6.996190 -0.990692 -0.969678 -0.878603 -0.845733 -0.796699 -0.782986 -0.761949 -0.702054 -0.696026 -0.664526 -0.611850 -0.571242 -0.548937 -0.512346 -0.483682 -0.463461 -0.455588 -0.449751 -0.432347 -0.418926 -0.400052 -0.386117 -0.378006 -0.373833 -0.365263 -0.353960 -0.340595 -0.321013 -0.302407 -0.294998 -0.292356 -0.285879 -0.281997 -0.278415 -0.271640 -0.269733 -0.266636 -0.248353 -0.238708 -0.092281 -0.069444 -0.056482 -0.052315 -0.024819 0.027519 0.058308 0.083522 0.088950 0.093323 0.112433 0.123868 0.125317 0.138288 0.155913 0.161050 0.163588 0.167974 0.177717 0.184153 0.207781 0.230807 0.250274 0.256223 0.260157 0.280488 0.286497 0.315523 0.332475 0.339149 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74386 1.22398 0.97487 1.01061 1.09312 0.92192 1.79002 1.79908 1.79776 0.22850 0.22747 0.22770 0.75972 0.87820 0.86024 0.69051 0.86622 0.82804 0.74386 1.22398 0.97483 1.01105 1.08938 0.92390 1.80215 1.80304 1.78150 0.22737 0.22722 0.22970 0.91532 0.92764 0.64494 0.94679 0.95307 0.53772 0.74384 1.22401 0.97439 1.01167 1.08546 0.93186 1.80173 1.80182 1.78349 0.22771 0.22763 0.22938 0.90694 0.90834 0.67243 0.95052 0.96389 0.58944 0.74384 1.22402 0.97420 1.01187 1.08495 0.92630 1.80167 1.80157 1.78396 0.22774 0.22786 0.22915 0.90509 0.90341 0.68021 0.96784 0.95697 0.61404 1.13236 0.85942 0.94929 0.90697 1.25797 0.96118 1.22177 0.45000 0.22397 0.41387 1.13255 0.85916 0.97609 0.86581 1.26871 1.06744 1.03259 0.43945 0.37682 0.23350 1.15917 0.83110 0.82879 0.68673 0.96937 1.13634 1.01063 0.12054 0.42513 0.17502 1.17481 0.81362 0.72034 0.88142 0.81436 0.88954 0.70054 0.12508 0.10667 0.17888 1.17443 0.81412 0.74199 0.52375 0.81592 0.74762 0.96737 0.04144 0.01320 0.20525 1.17457 0.81394 0.73137 0.69642 0.94860 0.85796 0.71207 0.17522 0.06084 0.10743 1.17421 0.81432 0.72501 0.68363 0.86227 0.91622 0.94294 0.11347 0.18387 0.19718 1.17455 0.81421 0.79816 0.20386 0.86756 0.76345 0.85134 0.05820 0.11587 0.03272 1.17445 0.81402 0.73368 0.83667 0.93414 0.95772 0.71184 0.19500 0.23575 0.07582 0.50012 0.19460 0.50704 0.18934 0.47720 0.18320 0.50724 0.25098 0.50361 0.26206 0.50437 0.24421 0.48299 0.14647 0.50318 0.19437 0.50359 0.19821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl O O N C C C C C C H H H H H H H H H 0.078187 0.036531 -0.034572 -0.064705 -0.376792 -0.252124 -0.342828 -0.405262 -0.045089 -0.278430 -0.613128 0.320086 -0.669105 0.305288 0.303625 0.339597 0.241773 0.234333 0.251418 0.370546 0.302447 0.298202 0.00000 -3.35675840e-01 -4.83002283e-01 -3.79710266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8532 -1.2277 -0.9651 1.7795 -101.6930 -101.3958 -113.9244 -5.8526 1.6028 4.0403 3.9781 4.2753 -8.2533 -5.8526 1.6028 4.0403 -84.5386 22.4591 84.5129 -27.6066 -10.4872 28.0449 -4.3976 6.9311 38.4492 16.0418 -2915.4431 -906.6045 -1242.8647 -74.0713 -212.9878 -93.4244 54.9370 -238.1723 14.6326 -662.1265 -795.2913 -386.1007 -14.7416 -79.9501 -16.6065 0 -2278.6091385 6.782E-9 4.128E-5 2.957587,3.1785736,-6.1361606,-4.3512974,1.1916743,3.0038923 C01 [X(C6H9Cl4N1O2)] -0.3356758 -0.4830023 -0.3797103 @ 0.000031132 0.000008108 0.000056101 -0.000024275 -0.000005566 0.000090319 -0.000009102 -0.000010270 0.000011126 0.000006617 -0.000010713 -0.000091555 0.000019193 -0.000009575 -0.000022093 -0.000004718 -0.000024016 -0.000094591 -0.000014053 -0.000038496 -0.000032869 0.000021322 -0.000068383 -0.000148017 -0.000001368 0.000035606 0.000024034 -0.000001184 0.000056451 -0.000018302 -0.000045073 0.000005875 0.000011915 -0.000006638 -0.000004222 0.000126612 0.000036738 0.000041932 0.000125701 -0.000016175 0.000000184 0.000011420 0.000008110 -0.000003038 -0.000003333 -0.000002008 0.000039669 0.000011406 -0.000008203 -0.000018015 -0.000011835 0.000019571 0.000000325 -0.000030127 0.000014305 -0.000015239 -0.000011166 -0.000000678 -0.000001428 0.000038547 -0.000003003 0.000013930 -0.000028708 -0.000020510 0.000006882 -0.000014582 259.88169999999997 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000219909 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H9Cl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.88169999999997 0 1 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28838.inp" -scrdir="/scratch/" chk=000219909-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 000219909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000065 0.066019 0.016753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.948486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.0712902716 180 396 180 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.88169999999997 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058155 0.000000 3.497869 4.508460 0.000000 6.908128 4.923058 5.814912 0.000000 3.024849 3.042934 4.522977 5.131329 0.000000 5.331752 5.373462 3.993439 4.069444 3.605919 0.000000 4.102749 3.150767 3.604471 3.025402 2.418990 2.337767 0.000000 1.858706 1.909428 2.812631 5.091919 2.427737 4.172153 2.471571 0.000000 2.773790 2.801093 3.180276 4.466964 1.451349 2.839406 1.462894 1.550885 0.000000 2.813942 2.753134 1.912902 5.081768 3.842873 4.467082 2.987881 1.544153 2.616143 0.000000 3.205847 3.269947 2.791496 6.263340 5.038602 5.980357 4.452544 2.611304 3.999728 1.526428 0.000000 5.166074 4.527548 3.985390 2.891685 3.324939 1.267736 1.379510 3.674930 2.468556 3.944684 5.453733 0.000000 6.538625 5.377976 5.083242 1.891168 4.622672 2.396548 2.497401 4.888175 3.859083 4.940221 6.354817 1.527999 0.000000 2.948594 3.789797 2.708565 5.027904 2.126312 2.400369 2.071931 2.167105 1.106476 2.872786 4.266055 2.528019 4.039339 0.000000 3.777104 2.878587 2.412267 4.143027 4.116112 4.232481 2.621421 2.155682 2.828326 1.101542 2.192405 3.485143 4.198491 3.209528 0.000000 4.489955 2.747698 4.236006 2.478913 2.838695 3.238077 1.026962 2.736249 2.155688 3.205733 4.505936 2.086424 2.655144 2.996262 2.641465 0.000000 4.223321 4.195037 2.938775 6.479051 5.946781 6.364212 5.016803 3.539724 4.774174 2.159763 1.101946 5.848456 6.590881 4.930567 2.485502 5.064864 0.000000 3.521540 2.819719 3.793687 6.271523 5.190036 6.548576 4.712323 2.870604 4.340334 2.169654 1.104553 5.858807 6.657783 4.843002 2.576658 4.537503 1.792945 0.000000 2.801662 3.774029 2.975749 7.187505 5.220847 6.412932 5.061868 2.902577 4.316538 2.179432 1.101394 6.055353 7.116166 4.440256 3.104727 5.245079 1.792321 1.792177 0.000000 3.661372 4.027285 4.908908 5.463619 0.989861 3.330864 2.823904 3.246159 2.003344 4.561386 5.831866 3.346116 4.668289 2.252292 4.819043 3.410627 6.694027 6.083857 5.962777 0.000000 7.024064 6.040620 5.009144 2.440319 5.445038 2.713741 3.203175 5.383814 4.486211 5.141808 6.492542 2.158580 1.099893 4.485585 4.350607 3.438540 6.553757 6.902218 7.273792 5.488591 0.000000 7.236904 6.104913 6.010248 2.439537 4.973873 2.711009 3.213635 5.679083 4.476264 5.912264 7.359142 2.161676 1.099590 4.631089 5.230790 3.372937 7.650606 7.638475 8.078351 4.846072 1.802036 0.000000 C6H9Cl4NO2 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 0 259.88169999999997 AuxInfo=1/0/N:11,13,10,12,9,8,4,3,1,2,7,6,5/E:(9,10)/CRV:4.3,12.1/rA:22ClClClClOO1NCCCCC3CHHHHHHHHH/rB:;;;;;;s1s2;s5s7s8;s3s8;s10;s6s7;s4s12;s9;s10;s7;s11;s11;s11;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6164260 0.3048563 0.2845553 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= 6328 NPrTT= 29699 LenC2= 5539 LenP2D= 17011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2278.35421151991 -2277.65563531119 0.698576208718 -2278.39725983115 -0.741624519965 -2278.51540167136 -0.118141840207 -2278.58907215583 -0.073670484466 -2278.60547177135 -0.016399615522 -2278.60869457334 -0.003222801994 -2278.60904931403 -0.000354740686 -2278.60908834060 -0.000039026568 -2278.60910032048 -0.000011979882 -2278.60910381759 -0.000003497107 -2278.60913209446 -0.000028276879 -2278.60913216534 -0.000000070874 -2278.60913191311 0.000000252232 -2278.60913242612 -0.000000513010 -2278.60913248051 -0.000000054392 -2278.60913248138 -0.000000000868 -2278.60913248149 -0.000000000116 -2278.60913248145 0.000000000038 -2278.60913248 19 2.271398533854e+03 -8.052219215331e+03 2.175140258724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661774. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.10D-14 1.45D-09 XBig12= 2.08D+02 5.17D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.45D-09 XBig12= 6.64D+01 1.48D+00. 66 vectors produced by pass 2 Test12= 1.10D-14 1.45D-09 XBig12= 5.88D-01 8.24D-02. 66 vectors produced by pass 3 Test12= 1.10D-14 1.45D-09 XBig12= 7.42D-04 2.97D-03. 53 vectors produced by pass 4 Test12= 1.10D-14 1.45D-09 XBig12= 1.76D-07 4.02D-05. 9 vectors produced by pass 5 Test12= 1.10D-14 1.45D-09 XBig12= 3.14D-11 8.27D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.45D-09 XBig12= 5.71D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.232 4.059 121.601 -6.337 16.616 102.912 178.875 4.161 256.145 -22.738 63.994 176.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT960.100S 2017-11-27T15:58:26.000+01:00 -100.72282 -100.72006 -100.71912 -100.70573 -18.79135 -18.77044 -14.05930 -10.05522 -10.04068 -10.03126 -10.00202 -9.98707 -9.91476 -9.20141 -9.19886 -9.19773 -9.18439 -7.02744 -7.02531 -7.02344 -7.01375 -7.01300 -7.01083 -7.01025 -7.01020 -7.01016 -7.00931 -6.99671 -6.99618 -0.99069 -0.96968 -0.87860 -0.84573 -0.79670 -0.78298 -0.76194 -0.70205 -0.69603 -0.66453 -0.61185 -0.57124 -0.54893 -0.51234 -0.48368 -0.46346 -0.45559 -0.44975 -0.43235 -0.41892 -0.40005 -0.38611 -0.37801 -0.37383 -0.36526 -0.35396 -0.34059 -0.32101 -0.30241 -0.29499 -0.29235 -0.28587 -0.28200 -0.27841 -0.27164 -0.26973 -0.26664 -0.24835 -0.23871 -0.09228 -0.06944 -0.05649 -0.05231 -0.02482 0.02752 0.05831 0.08352 0.08895 0.09332 0.11243 0.12386 0.12532 0.13830 0.15591 0.16104 0.16359 0.16797 0.17771 0.18415 0.20778 0.23076 0.25022 0.25621 0.26010 0.28050 0.28650 0.31554 0.33247 0.33914 0.34612 0.35270 0.36817 0.38202 0.38999 0.42522 0.43949 0.45844 0.47308 0.48624 0.54873 0.55465 0.58088 0.58852 0.59366 0.60702 0.62250 0.64547 0.67327 0.68063 0.68442 0.70064 0.71237 0.71968 0.72555 0.74344 0.75584 0.78221 0.79989 0.81732 0.84119 0.84426 0.86478 0.87618 0.89557 0.92659 0.94492 0.98161 0.98919 1.02079 1.04357 1.05927 1.07023 1.10076 1.11462 1.14121 1.15922 1.17907 1.21802 1.27801 1.43592 1.63323 1.69005 5.85323 5.86799 5.87633 5.88532 5.89156 5.90184 5.90532 5.90967 5.91454 5.92274 5.93572 5.94397 8.62708 8.65934 8.73418 8.76754 22.35446 22.39603 22.52890 22.54634 22.55836 22.61303 31.45746 41.49160 41.51252 217.49967 217.53541 217.62058 217.65534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl O O N C C C C C C H H H H H H H H H 0.078287 0.036476 -0.034557 -0.064604 -0.376759 -0.252123 -0.342833 -0.405326 -0.045090 -0.278509 -0.613166 0.320161 -0.669338 0.305291 0.303618 0.339600 0.241783 0.234342 0.251436 0.370543 0.302509 0.298258 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 Cl Cl O O N C C C C C C 0.078287 0.036476 -0.034557 -0.064604 -0.006216 -0.252123 -0.003233 -0.405326 0.260201 0.025109 0.114395 0.320161 -0.068570 0.00000 4.43920333e-01 -7.16892558e-02 -5.36651300e-01 1.23232196e+02 4.05875999e+00 1.21600656e+02 -6.33665478e+00 1.66160327e+01 1.02912093e+02 -6.3960 0.0021 0.0037 0.0041 5.8823 8.7984 25.9300 37.3423 49.4197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8606 37.2896 49.3965 77.5762 84.7181 123.5733 148.2646 169.3043 185.3514 201.7318 222.9205 233.5217 242.9392 247.0023 296.5466 313.8449 338.7883 385.2613 415.4510 480.3092 531.7415 554.9846 580.6574 614.4724 644.7645 689.5619 716.0716 751.5806 909.3458 915.2414 936.7828 984.6062 1010.2531 1036.5841 1083.5221 1112.7852 1153.7886 1159.3413 1216.3628 1223.5737 1224.0968 1259.0893 1313.7205 1331.6159 1383.1695 1394.7650 1418.4657 1461.9299 1469.8754 1476.9647 1604.5988 3007.4593 3041.9371 3070.6403 3084.1290 3105.9375 3126.9478 3151.4704 3477.0279 3583.7710 13.0826 8.4670 8.4251 6.9626 3.0674 9.9378 9.2871 6.3335 8.6222 11.6120 1.4819 5.4496 1.4669 2.1264 4.4919 7.3212 8.7253 5.5394 6.4611 3.8785 4.6992 4.9904 3.7661 4.3077 3.5894 5.9898 1.4453 4.5041 1.7645 2.5372 6.8377 2.8625 2.4450 2.7855 3.2459 2.6950 1.1355 3.0574 1.1841 1.3104 1.4489 1.1913 1.3667 1.5668 1.2986 1.2005 1.0916 1.0457 1.0476 1.9783 8.7294 1.0361 1.0842 1.0568 1.0866 1.0986 1.1004 1.1089 1.0775 1.0669 0.0052 0.0069 0.0121 0.0247 0.0130 0.0894 0.1203 0.1070 0.1745 0.2784 0.0434 0.1751 0.0510 0.0764 0.2327 0.4249 0.5901 0.4844 0.6571 0.5272 0.7828 0.9056 0.7481 0.9583 0.8792 1.6781 0.4367 1.4990 0.8596 1.2522 3.5354 1.6350 1.4702 1.7635 2.2452 1.9662 0.8906 2.4212 1.0322 1.1559 1.2791 1.1127 1.3897 1.6369 1.4638 1.3760 1.2940 1.3168 1.3335 2.5426 13.2424 5.5215 5.9111 5.8707 6.0894 6.2439 6.3395 6.4888 7.6753 8.0733 0.1488 0.6506 2.2174 5.0139 10.8539 2.3564 2.2079 3.1217 2.0429 0.6547 1.1677 1.7648 101.6892 44.2161 0.6718 5.9719 0.3988 5.5362 22.0536 14.3345 35.7504 16.6021 9.3943 53.5114 1.1883 108.8608 101.6350 68.2887 6.4406 88.5349 16.8689 27.0989 66.6386 41.1320 33.0722 11.5824 0.8314 12.5490 7.1459 9.3720 24.1719 18.5403 3.6421 60.4305 5.1172 28.5944 48.6664 10.1823 11.5543 384.8958 162.8448 8.7672 11.0814 2.3875 1.9267 8.7127 8.0854 0.4057 50.4835 25.6261 17 17 17 17 8 8 7 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