Gaussian 09 GINC-KIMIK2131 CBGUSER 000036474 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.93919999999986 0 1 AuxInfo=1/0/N:15,16,14,13,17,18,11,12,10,9,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6;s5s8;s6s7;s1s7;s2s8;s9;s10;s11;s12;s3s14s15;s4s13s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20634.inp" -scrdir="/scratch/" chk=000036474.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036474 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 11 12 17 18 7 9 8 10 10 11 9 12 13 14 15 16 18 19 17 20 17 21 18 22 1.7261 1.7259 1.7209 1.7216 1.3719 1.3719 1.3718 1.3718 1.394 1.3942 1.3942 1.3945 1.3944 1.3945 1.3952 1.3951 1.3951 1.0873 1.3951 1.0873 1.396 1.0881 1.396 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 10 6 6 9 5 5 8 6 6 7 1 1 7 2 2 8 9 9 18 10 10 17 11 11 17 12 12 18 3 3 14 4 4 13 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 11 9 12 12 8 13 13 7 14 14 7 15 15 8 16 16 18 19 19 17 20 20 17 21 21 18 22 22 14 15 15 13 16 16 115.7187 115.7236 122.1397 117.6578 120.2025 122.1367 117.6712 120.1921 122.1375 117.6649 120.1977 122.1438 117.6555 120.2007 121.5495 118.7802 119.6702 121.5301 118.799 119.6708 119.6692 119.7984 120.5324 119.6564 119.795 120.5486 120.1268 120.0378 119.8354 120.1324 120.0368 119.8309 119.9123 119.9443 120.1434 119.9265 119.9357 120.1378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 7 7 10 10 8 8 5 5 11 11 5 5 10 10 6 6 12 12 6 6 9 9 5 5 8 8 6 6 7 7 1 1 7 7 2 2 8 8 9 9 19 19 10 10 20 20 11 11 21 21 12 12 22 22 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 9 9 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 10 11 8 13 9 12 7 14 6 14 6 14 1 15 1 15 5 13 5 13 2 16 2 16 18 19 18 19 17 20 17 20 17 21 17 21 18 22 18 22 4 16 4 16 3 15 3 15 3 14 3 14 4 13 4 13 -0.0097 179.9814 0.0049 -179.9954 -0.0183 179.9866 0.0135 -179.9864 0.0005 -179.9996 -179.9905 0.0095 0.0849 179.9945 -179.9237 -0.0141 0.0096 -179.9901 -179.9954 0.0048 0.0178 179.9904 -179.9774 -0.0048 -179.9998 -0.0045 0.0 179.9953 180.0 -0.0088 0.0001 179.9913 179.9215 -0.069 0.0094 -179.9811 179.9734 -0.0158 0.0 -179.9892 179.9876 -0.0047 -0.0077 180.0 180.0 -0.0048 0.0088 -179.996 179.9953 0.0 -0.0142 179.9906 -179.9876 0.0047 0.0016 179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 8778 NPrTT= 43164 LenC2= 7207 LenP2D= 22915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.58D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02145 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02152 0.02153 0.02158 0.02158 0.02158 0.02159 0.02159 0.02160 0.15835 0.16000 0.16000 0.16004 0.16902 0.23502 0.23573 0.23729 0.24580 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25119 0.25521 0.29059 0.32931 0.33195 0.33453 0.35033 0.35067 0.35127 0.35289 0.39173 0.42248 0.42536 0.42620 0.45088 0.46334 0.46378 0.46461 0.46499 0.46523 0.47365 0.47463 0.48002 0.49628 0.50317 0.55070 RFO step: Lambda=-1.28582211D-04 EMin= 2.06363302D-02 1 2 3 0.00232922 0.00001242 0.00000000 0.00000680 0.00000305 0.00000305 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.40474 3.40470 3.41438 3.41451 2.67445 2.67366 2.67439 2.67364 2.68295 2.66074 2.68295 2.66073 2.64852 2.64850 2.66809 2.66810 2.66588 2.06607 2.66590 2.06608 2.66311 2.06619 2.66308 2.06619 2.03214 2.03217 2.13160 2.07502 2.07656 2.13160 2.07500 2.07658 2.11944 2.04527 2.11848 2.11942 2.04529 2.11847 2.08512 2.08909 2.10898 2.08512 2.08910 2.10897 2.06398 2.08579 2.13341 2.06403 2.08576 2.13340 2.07042 2.09673 2.11603 2.07039 2.09675 2.11604 2.07728 2.07799 2.12791 2.07725 2.07796 2.12797 -0.00011 3.14152 0.00013 -3.14145 -0.00019 3.14142 0.00021 -3.14141 -0.00006 3.14156 3.14150 -0.00006 -0.00023 -3.14147 3.14140 0.00016 0.00002 -3.14158 -3.14159 0.00000 -0.00010 -3.14158 3.14151 0.00003 3.14156 0.00001 -0.00002 -3.14157 3.14156 0.00003 -0.00006 -3.14159 -3.14136 0.00015 -0.00012 3.14139 -3.14150 0.00003 -0.00002 3.14152 -3.14153 0.00002 0.00002 3.14157 -3.14151 0.00009 0.00003 -3.14156 -3.14159 -0.00001 0.00009 -3.14152 3.14155 0.00000 0.00002 -3.14154 0.00114 0.00115 0.00231 0.00229 -0.00085 0.00130 -0.00083 0.00130 -0.00187 -0.00090 -0.00187 -0.00089 0.00065 0.00065 -0.00070 -0.00070 -0.00149 -0.00075 -0.00150 -0.00075 -0.00185 -0.00071 -0.00184 -0.00071 -0.00114 -0.00114 0.00057 0.00018 -0.00075 0.00056 0.00019 -0.00075 0.00057 -0.00059 0.00002 0.00057 -0.00059 0.00002 -0.00042 -0.00098 0.00140 -0.00042 -0.00099 0.00140 -0.00038 0.00028 0.00009 -0.00038 0.00029 0.00010 -0.00131 0.00074 0.00057 -0.00131 0.00074 0.00057 -0.00051 -0.00052 0.00103 -0.00050 -0.00052 0.00102 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01007 0.01009 0.01137 0.01130 0.00320 0.00443 0.00322 0.00444 0.00142 -0.00145 0.00139 -0.00147 -0.00103 -0.00105 -0.00039 -0.00038 -0.00026 0.00025 -0.00028 0.00026 -0.00097 0.00010 -0.00096 0.00010 -0.00334 -0.00334 0.00210 -0.00036 -0.00174 0.00210 -0.00037 -0.00173 0.00124 -0.00326 0.00202 0.00124 -0.00326 0.00202 -0.00294 0.00018 0.00277 -0.00292 0.00015 0.00277 -0.00399 0.00065 0.00334 -0.00399 0.00066 0.00332 -0.00425 0.00082 0.00344 -0.00426 0.00082 0.00344 -0.00264 -0.00255 0.00520 -0.00265 -0.00254 0.00519 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00025 0.00002 -0.00022 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 0.00002 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00023 0.00020 -0.00003 -0.00007 0.00008 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00096 -0.00095 0.00254 0.00251 -0.00292 0.00116 -0.00289 0.00116 -0.00497 -0.00049 -0.00495 -0.00047 0.00294 0.00297 -0.00079 -0.00080 -0.00298 -0.00254 -0.00299 -0.00255 -0.00344 -0.00231 -0.00343 -0.00231 -0.00222 -0.00223 0.00090 0.00164 -0.00255 0.00090 0.00166 -0.00256 0.00132 -0.00043 -0.00088 0.00133 -0.00045 -0.00088 -0.00050 -0.00458 0.00508 -0.00051 -0.00458 0.00508 0.00103 0.00087 -0.00190 0.00100 0.00089 -0.00188 -0.00417 0.00353 0.00064 -0.00415 0.00352 0.00063 -0.00068 -0.00083 0.00152 -0.00066 -0.00082 0.00148 -0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00006 -0.00006 -0.00006 0.00005 0.00005 0.00008 0.00008 0.00037 -0.00022 0.00034 -0.00024 0.00001 0.00003 -0.00002 0.00001 0.00012 -0.00008 0.00014 -0.00005 0.00007 -0.00001 0.00005 -0.00004 0.00012 -0.00002 0.00012 -0.00002 -0.00039 -0.00028 0.00020 0.00031 -0.00015 -0.00007 0.00005 0.00013 -0.00011 -0.00005 -0.00003 0.00003 -0.00015 -0.00016 0.00000 -0.00002 -0.00001 0.00001 -0.00012 -0.00011 0.00007 0.00001 -0.00001 -0.00007 0.00910 0.00914 0.01391 0.01381 0.00029 0.00559 0.00033 0.00561 -0.00356 -0.00195 -0.00356 -0.00194 0.00191 0.00191 -0.00118 -0.00118 -0.00324 -0.00229 -0.00326 -0.00229 -0.00440 -0.00221 -0.00439 -0.00222 -0.00556 -0.00558 0.00301 0.00129 -0.00430 0.00301 0.00130 -0.00430 0.00256 -0.00369 0.00113 0.00256 -0.00370 0.00113 -0.00344 -0.00441 0.00785 -0.00342 -0.00443 0.00785 -0.00297 0.00152 0.00144 -0.00299 0.00155 0.00144 -0.00841 0.00434 0.00407 -0.00839 0.00433 0.00406 -0.00333 -0.00339 0.00672 -0.00331 -0.00337 0.00668 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00007 -0.00006 -0.00008 0.00004 0.00005 0.00004 0.00005 0.00013 -0.00020 0.00012 -0.00020 -0.00002 0.00001 -0.00003 -0.00001 0.00006 -0.00006 0.00008 -0.00004 0.00007 0.00000 0.00004 -0.00002 0.00013 0.00001 0.00012 0.00000 -0.00015 -0.00008 0.00017 0.00025 -0.00007 -0.00003 0.00005 0.00009 -0.00008 -0.00004 -0.00001 0.00003 -0.00015 -0.00015 -0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00007 0.00003 -0.00001 -0.00001 -0.00005 3.41384 3.41384 3.42829 3.42832 2.67473 2.67925 2.67472 2.67925 2.67940 2.65879 2.67938 2.65879 2.65042 2.65041 2.66692 2.66692 2.66264 2.06378 2.66264 2.06379 2.65870 2.06397 2.65870 2.06397 2.02658 2.02659 2.13461 2.07631 2.07227 2.13461 2.07630 2.07228 2.12200 2.04158 2.11961 2.12199 2.04159 2.11961 2.08168 2.08468 2.11682 2.08169 2.08467 2.11682 2.06101 2.08731 2.13486 2.06103 2.08731 2.13484 2.06201 2.10107 2.12010 2.06200 2.10108 2.12011 2.07395 2.07461 2.13463 2.07393 2.07460 2.13465 -0.00011 3.14152 0.00012 -3.14149 -0.00014 3.14149 0.00014 -3.14149 -0.00002 -3.14157 3.14154 -0.00001 -0.00010 3.14151 3.14152 -0.00005 0.00001 -3.14157 3.14157 -0.00001 -0.00004 3.14155 3.14158 -0.00002 -3.14156 0.00001 0.00003 -3.14159 -3.14149 0.00004 0.00006 3.14159 -3.14151 0.00007 0.00005 -3.14155 -3.14157 0.00001 0.00003 -3.14158 3.14158 -0.00002 0.00001 -3.14158 3.14153 -0.00005 0.00000 -3.14158 -3.14159 0.00000 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002306 0.000729 0.008988 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324407e-04 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 1 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 11 12 17 18 7 9 8 10 10 11 9 12 13 14 15 16 18 19 17 20 17 21 18 22 1.8017 1.8017 1.8068 1.8069 1.4153 1.4148 1.4152 1.4148 1.4198 1.408 1.4198 1.408 1.4015 1.4015 1.4119 1.4119 1.4107 1.0933 1.4107 1.0933 1.4093 1.0934 1.4092 1.0934 -DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0023|-DE/DX = 0.0023|-DE/DX = -0.0008|-DE/DX = 0.0013|-DE/DX = -0.0008|-DE/DX = 0.0013|-DE/DX = -0.0019|-DE/DX = -0.0009|-DE/DX = -0.0019|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0015|-DE/DX = -0.0008|-DE/DX = -0.0015|-DE/DX = -0.0008|-DE/DX = -0.0018|-DE/DX = -0.0007|-DE/DX = -0.0018|-DE/DX = -0.0007 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 7 8 5 5 10 6 6 9 5 5 8 6 6 7 1 1 7 2 2 8 9 9 18 10 10 17 11 11 17 12 12 18 3 3 14 4 4 13 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 11 9 12 12 8 13 13 7 14 14 7 15 15 8 16 16 18 19 19 17 20 20 17 21 21 18 22 22 14 15 15 13 16 16 116.433 116.4346 122.1319 118.8898 118.9783 122.1319 118.8889 118.9792 121.4347 117.1855 121.3798 121.4341 117.1863 121.3796 119.4687 119.6959 120.8355 119.4684 119.6965 120.8351 118.2573 119.507 122.2357 118.26 119.505 122.235 118.6266 120.1339 121.2396 118.6247 120.1349 121.2404 119.0196 119.0603 121.9201 119.0176 119.0586 121.9238 -DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 7 7 10 10 8 8 5 5 11 11 5 5 10 10 6 6 12 12 6 6 9 9 5 5 8 8 6 6 7 7 1 1 7 7 2 2 8 8 9 9 19 19 10 10 20 20 11 11 21 21 12 12 22 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 9 9 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 10 11 8 13 9 12 7 14 6 14 6 14 1 15 1 15 5 13 5 13 2 16 2 16 18 19 18 19 17 20 17 20 17 21 17 21 18 22 18 22 4 16 4 16 3 15 3 15 3 14 3 14 4 13 4 -0.0064 179.9956 0.0074 -179.9921 -0.0109 179.9901 0.0119 -179.9898 -0.0034 -180.0017 179.9946 -0.0037 -0.0132 180.007 179.9887 0.0089 0.0013 -179.9993 180.0003 -0.0002 -0.0059 180.0005 179.9951 0.0015 -180.0017 0.0007 -0.0011 -179.9987 -180.0016 0.0017 -0.0033 180.0001 -179.9867 0.0086 -0.0069 -180.0116 -179.9949 0.002 -0.0013 -180.0044 180.0035 0.0013 0.001 -180.0011 180.0049 0.0053 0.0015 -179.9981 -179.9999 -0.0003 0.0049 -179.9956 179.9977 -0.0001 0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.93919999999986 AuxInfo=1/0/N:15,16,14,13,17,18,11,12,10,9,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6;s5s8;s6s7;s1s7;s2s8;s9;s10;s11;s12;s3s14s15;s4s13s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.887714 0.000000 5.382637 7.634118 0.000000 7.635095 5.383137 10.597611 0.000000 2.945368 5.148285 5.878140 5.066966 0.000000 5.148331 2.945287 5.066067 5.878919 2.853774 0.000000 2.727974 5.228425 4.506929 6.286083 1.371939 2.420802 0.000000 5.228640 2.727750 6.285165 4.507810 2.420978 1.371834 2.709526 0.000000 4.315981 4.018882 6.621603 3.997226 1.371933 2.420882 2.323360 1.394237 0.000000 4.018943 4.315816 3.996443 6.622357 2.420833 1.371849 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2.800945 0.000000 1.801709 6.689583 4.089750 7.610885 2.431227 3.743335 1.408003 4.193601 3.698089 2.436217 0.000000 6.689634 1.801691 7.610814 4.089781 3.743351 2.431186 4.193597 1.407998 2.436222 3.698061 5.601479 0.000000 5.151784 4.633612 8.181509 2.779908 2.403742 3.762859 3.678362 2.460133 1.401535 4.202433 4.834334 2.831930 0.000000 4.633607 5.151693 2.779885 8.181516 3.762879 2.403737 2.460125 3.678339 4.202424 1.401525 2.831906 4.834289 5.603935 0.000000 2.785677 7.223322 2.779237 8.880733 3.733139 4.234039 2.452317 5.049238 4.858007 2.819702 1.411893 6.428292 6.103436 2.465463 0.000000 7.223404 2.785674 8.880679 2.779265 4.234057 3.733102 5.049249 2.452313 2.819711 4.857991 6.428315 1.411898 2.465488 6.103403 7.433472 0.000000 4.090206 6.543393 1.806812 9.106936 4.223898 3.692099 2.808912 4.819554 5.033253 2.413861 2.426105 6.086028 6.399194 1.410733 1.409255 7.271849 0.000000 6.543460 4.090173 9.106862 1.806881 3.692075 4.223817 4.819531 2.808861 2.413826 5.033203 6.086030 2.426076 1.410722 6.399130 7.271830 1.409243 7.380702 0.000000 4.856840 5.726722 8.623782 2.944224 2.604589 4.639624 4.011945 3.443816 2.160805 4.829973 4.935315 3.925087 1.093319 6.211419 6.301015 3.464223 6.817773 2.197929 0.000000 5.726719 4.856699 2.944226 8.623745 4.639627 2.604558 3.443798 4.011888 4.829935 2.160778 3.925066 4.935224 6.211387 1.093322 3.464210 6.300935 2.197935 6.817667 6.938995 0.000000 2.919824 8.315700 2.925793 9.786289 4.606779 5.327381 3.440646 6.116421 5.829131 3.913079 2.176901 7.504496 7.008106 3.457878 1.093378 8.473551 2.186252 8.235643 7.093191 4.373820 0.000000 8.315783 2.919851 9.786236 2.925803 5.327402 4.606754 6.116435 3.440651 3.913090 5.829121 7.504521 2.176918 3.457898 7.008079 8.473552 1.093381 8.235663 2.186253 4.373824 7.093114 9.525576 0.000000 0.4481090 0.1517520 0.1133620 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= 199 199 200 200 200 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 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= 8778 NPrTT= 43164 LenC2= 7145 LenP2D= 22615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 199 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.93985955069 -2448.99483329280 -0.054973742106 -2449.15908193450 -0.164248641696 -2449.13661245929 0.022469475205 -2449.18547371389 -0.048861254598 -2449.19607177198 -0.010598058096 -2449.19620161284 -0.000129840857 -2449.19621814690 -0.000016534064 -2449.19622069029 -0.000002543387 -2449.19625578875 -0.000035098461 -2449.19625646764 -0.000000678891 -2449.19625640328 0.000000064369 -2449.19625649118 -0.000000087908 -2449.19625649215 -0.000000000971 -2449.19625649266 -0.000000000507 -2449.19625649276 -0.000000000103 -2449.19625649277 -0.000000000010 -2449.19625649 17 2.442684783384e+03 -9.178074141780e+03 2.593465178792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02824328e-03 -7.75755529e-04 -1.29174477e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.002814981 0.036609649 0.000010959 -0.002786796 -0.036723226 -0.000001443 -0.036828713 -0.020849337 -0.000003233 0.036476415 0.020673685 0.000000466 0.003457108 0.027594236 -0.000012946 -0.003405030 -0.027656319 -0.000010923 -0.013256257 0.005633525 0.000040569 0.013507828 -0.005487180 0.000006019 0.027998656 0.002260313 0.000008163 -0.028111280 -0.002468053 0.000014872 -0.006067700 -0.026762496 -0.000071659 0.005790366 0.026940421 -0.000012705 -0.001856082 0.012121889 -0.000001853 0.002005960 -0.012010373 -0.000014637 -0.014844523 0.003500637 0.000015325 0.014879537 -0.003471161 -0.000000860 0.028429044 0.017117868 0.000023227 -0.028216627 -0.017005587 0.000004624 -0.002225706 0.003982962 0.000000988 0.002209358 -0.003976869 0.000004328 -0.002604514 0.002806599 -0.000000819 0.002633974 -0.002831185 0.000001538 0.036828713 0.014742033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2449.21665789605 -2449.21742818204 -0.000770285982 -2449.21732715731 0.000101024723 -2449.21762234976 -0.000295192443 -2449.21762417363 -0.000001823877 -2449.21762644866 -0.000002275032 -2449.21762548022 0.000000968448 -2449.21762605016 -0.000000569942 -2449.21762566406 0.000000386098 -2449.21762614586 -0.000000481801 -2449.21762615262 -0.000000006760 -2449.21762615346 -0.000000000837 -2449.21762615350 -0.000000000038 -2449.21762615354 -0.000000000042 -2449.21762615 14 2.441293663190e+03 -9.103071466640e+03 2.556832262201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 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 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 -100.729258 -100.729257 -100.725470 -100.725461 -18.853809 -18.853807 -10.017239 -10.017233 -10.016144 -10.016137 -10.001693 -10.001685 -9.997405 -9.997402 -9.951409 -9.951406 -9.949945 -9.949939 -9.208078 -9.208070 -9.204542 -9.204530 -7.034418 -7.034417 -7.030568 -7.030558 -7.019954 -7.019953 -7.019249 -7.019248 -7.016413 -7.016403 -7.016019 -7.016010 -1.055022 -1.022466 -0.860361 -0.845865 -0.817395 -0.815424 -0.789804 -0.773727 -0.724569 -0.723833 -0.693875 -0.689331 -0.635105 -0.599344 -0.584238 -0.565370 -0.550501 -0.505602 -0.489739 -0.470631 -0.463447 -0.454108 -0.446206 -0.429132 -0.426468 -0.397222 -0.394690 -0.393375 -0.387778 -0.383841 -0.376779 -0.376232 -0.362211 -0.335107 -0.330498 -0.325472 -0.307083 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1.249541 1.287147 1.368204 1.424157 1.727799 1.767057 5.848536 5.848569 5.858545 5.859459 5.879092 5.879383 5.885487 5.888113 5.890208 5.890680 5.896869 5.898377 8.740622 8.800182 8.848201 8.854358 22.192827 22.247999 22.471745 22.483905 22.503229 22.539657 22.603199 22.613309 22.634821 22.644282 22.743052 22.744762 41.514164 41.514394 217.632734 217.701625 217.760016 217.769430 137.016861 137.016863 137.016845 137.016845 29.115172 29.115294 15.954973 15.955749 15.954178 15.954974 15.954823 15.955679 15.956406 15.956782 15.954069 15.954315 15.953120 15.953794 21.398417 21.398401 21.398022 21.398017 20.478593 20.478594 20.478613 20.478615 20.498026 20.498027 20.498534 20.498537 20.497702 20.497703 20.497779 20.497780 2.411885 2.699743 1.770147 1.948025 2.509756 2.563918 2.492054 2.438575 2.173244 2.130446 2.154923 2.075240 1.872012 1.922535 1.848535 1.712349 1.913960 1.497084 1.812766 1.509198 1.746959 1.324182 1.598135 1.951542 1.827957 1.187895 1.857694 1.862640 1.762957 2.470523 1.877059 1.757095 1.449002 1.763201 1.875720 2.304392 1.917362 2.427447 2.434520 2.435796 2.453579 2.184527 1.793193 1.762551 1.844184 2.072225 1.622756 1.640918 1.701080 2.743280 2.782446 1.896247 2.816741 2.793699 2.693039 1.924265 2.190589 2.491443 2.265267 1.457287 1.579709 2.159153 1.982049 1.553488 1.447364 2.001121 1.587295 1.826088 1.243858 1.173652 1.238571 1.299502 1.498826 1.283115 1.373060 2.146615 1.592554 1.373129 1.882494 1.395289 1.954773 1.533307 2.292811 1.411741 2.453559 2.203789 1.780228 1.482964 2.533437 2.630047 1.547312 2.193520 2.253232 2.217192 1.508358 1.480314 2.145811 1.993413 2.033540 1.565047 2.516253 2.578414 3.037306 2.773691 1.537514 2.746294 2.806476 2.745492 2.019007 2.897674 3.336908 3.074077 2.827480 2.982562 3.211922 3.069079 3.171998 3.185430 2.635315 2.862809 2.774946 2.902853 2.670931 2.569982 2.822668 2.852560 2.658045 2.749399 2.809473 2.849022 2.620271 2.920906 2.936009 2.980411 3.037620 2.843123 2.938625 3.041591 3.043021 3.216280 3.387225 3.447586 3.426366 3.395886 2.812323 3.178777 2.871320 3.524565 3.071615 3.453947 5.443795 5.516361 16.517695 16.518007 16.516096 16.515877 16.546252 16.533075 16.565588 16.568756 16.569032 16.548048 16.521230 16.520004 34.827019 34.863088 34.899070 34.909235 57.405516 57.408286 57.404953 57.405903 57.403371 57.407833 57.397589 57.398483 57.398119 57.397949 57.384949 57.387308 105.840332 105.842547 561.862404 561.937342 562.003626 562.013315 2.441293663190D+03 PT692.300S Fri May 5 01:00:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.042400 0.042508 0.017517 0.017162 -0.229086 -0.228975 0.369399 0.369251 0.323522 0.323563 -0.351087 -0.351258 -0.371003 -0.370960 -0.216494 -0.216370 -0.156260 -0.155950 0.290792 0.290807 0.280251 0.280271 0.00000 -18.85381 -10.01724 -10.01723 -10.01614 -10.01614 -10.00169 -10.00169 -9.99741 -9.99740 -9.95141 -9.95141 -9.94994 -9.94994 -9.20808 -9.20807 -9.20454 -9.20453 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97494 1.00965 1.09520 0.92305 1.80397 1.78063 1.80258 0.22684 0.22900 0.22764 0.94322 0.64258 0.91780 0.95048 0.53231 0.96547 0.74384 1.22400 0.97494 1.00965 1.09520 0.92305 1.80397 1.78063 1.80258 0.22684 0.22900 0.22764 0.94322 0.64258 0.91780 0.95048 0.53230 0.96547 0.74384 1.22401 0.97474 1.01008 1.09148 0.92772 1.78674 1.79808 1.80263 0.22840 0.22747 0.22773 0.72146 0.86617 0.91738 0.64459 0.85795 0.97308 0.74384 1.22401 0.97474 1.01008 1.09148 0.92772 1.78674 1.79808 1.80263 0.22840 0.22747 0.22773 0.72145 0.86616 0.91738 0.64461 0.85797 0.97310 1.13232 0.85931 0.94856 0.91370 0.95812 1.16782 1.30832 0.15098 0.35497 0.46307 1.13232 0.85931 0.94855 0.91369 0.95813 1.16784 1.30832 0.15096 0.35497 0.46306 1.17429 0.81400 0.76564 0.24808 0.81002 0.88462 0.88325 -0.13715 -0.02519 0.20558 1.17429 0.81400 0.76565 0.24804 0.81002 0.88463 0.88326 -0.13715 -0.02520 0.20558 1.17436 0.81400 0.77251 0.26945 0.82267 0.88183 0.85847 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-0.001478138 0.000002208 0.001009992 -0.000577878 -0.000008494 -0.001004253 0.000585639 -0.000002799 0.000574177 -0.004033270 -0.000000940 -0.000572594 0.004047123 -0.000004324 0.000618989 -0.004290885 0.000023278 -0.000610549 0.004295550 0.000005969 0.001872147 0.001357098 0.000002403 -0.001882937 -0.001368828 0.000004565 -0.002040843 0.000361821 -0.000000445 0.002034054 -0.000368602 0.000001205 0.004950237 0.002859642 -0.000006202 -0.004915150 -0.002839261 -0.000001119 0.000101342 -0.000744914 -0.000000528 -0.000102617 0.000745829 0.000000018 0.000567044 -0.000439664 -0.000002948 -0.000569179 0.000440860 -0.000001513 317.93919999999986 AuxInfo=1/0/N:15,16,14,13,17,18,11,12,10,9,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6;s5s8;s6s7;s1s7;s2s8;s9;s10;s11;s12;s3s14s15;s4s13s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036474 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:15,16,14,13,17,18,11,12,10,9,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6;s5s8;s6s7;s1s7;s2s8;s9;s10;s11;s12;s3s14s15;s4s13s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20126.inp" -scrdir="/scratch/" chk=000036474-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036474 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.004948 0.001666 0.009863 0.003491 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.546784e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.7279774521 220 496 220 80 80 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 0 317.93919999999986 AuxInfo=1/0/N:15,16,14,13,17,18,11,12,10,9,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6;s5s8;s6s7;s1s7;s2s8;s9;s10;s11;s12;s3s14s15;s4s13s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.038495 0.000000 5.553193 7.773835 0.000000 7.773966 5.553220 10.859367 0.000000 2.996268 5.250360 6.030641 5.179731 0.000000 5.250371 2.996214 5.179702 6.030629 2.910360 0.000000 2.779313 5.335205 4.615721 6.445052 1.415257 2.472369 0.000000 5.335248 2.779289 6.445009 4.615738 2.472383 1.415227 2.785842 0.000000 4.408930 4.097914 6.801240 4.077827 1.414839 2.481112 2.405706 1.419755 0.000000 4.097933 4.408862 4.077800 6.801260 2.481141 1.414829 1.419759 2.405694 2.800944 0.000000 1.801708 6.689583 4.089750 7.610885 2.431227 3.743335 1.408003 4.193601 3.698090 2.436218 0.000000 6.689634 1.801690 7.610813 4.089781 3.743351 2.431185 4.193597 1.407998 2.436222 3.698061 5.601479 0.000000 5.151784 4.633612 8.181508 2.779908 2.403742 3.762858 3.678362 2.460133 1.401535 4.202433 4.834334 2.831930 0.000000 4.633607 5.151694 2.779884 8.181517 3.762879 2.403737 2.460126 3.678340 4.202424 1.401526 2.831907 4.834289 5.603935 0.000000 2.785677 7.223322 2.779237 8.880733 3.733140 4.234038 2.452317 5.049239 4.858007 2.819702 1.411894 6.428292 6.103436 2.465463 0.000000 7.223403 2.785674 8.880679 2.779265 4.234057 3.733103 5.049249 2.452313 2.819711 4.857991 6.428316 1.411899 2.465488 6.103404 7.433473 0.000000 4.090206 6.543393 1.806812 9.106936 4.223898 3.692099 2.808912 4.819555 5.033253 2.413861 2.426105 6.086028 6.399193 1.410733 1.409255 7.271850 0.000000 6.543460 4.090173 9.106862 1.806881 3.692075 4.223817 4.819531 2.808861 2.413826 5.033203 6.086030 2.426076 1.410722 6.399131 7.271830 1.409243 7.380702 0.000000 4.856839 5.726722 8.623782 2.944223 2.604589 4.639624 4.011946 3.443816 2.160806 4.829974 4.935315 3.925087 1.093320 6.211420 6.301016 3.464224 6.817773 2.197929 0.000000 5.726719 4.856699 2.944225 8.623746 4.639627 2.604558 3.443799 4.011889 4.829935 2.160778 3.925067 4.935224 6.211387 1.093322 3.464210 6.300936 2.197935 6.817668 6.938996 0.000000 2.919824 8.315699 2.925793 9.786288 4.606779 5.327380 3.440645 6.116421 5.829131 3.913079 2.176900 7.504495 7.008105 3.457877 1.093378 8.473551 2.186251 8.235643 7.093191 4.373820 0.000000 8.315783 2.919850 9.786235 2.925804 5.327402 4.606754 6.116435 3.440651 3.913090 5.829121 7.504521 2.176918 3.457898 7.008079 8.473552 1.093380 8.235663 2.186253 4.373824 7.093114 9.525575 0.000000 C12H4Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:15,16,14,13,17,18,11,12,10,9,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6;s5s8;s6s7;s1s7;s2s8;s9;s10;s11;s12;s3s14s15;s4s13s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4481090 0.1517520 0.1133620 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= 8778 NPrTT= 43164 LenC2= 7145 LenP2D= 22615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 199 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.99259683249 -2449.03122636351 -0.038629531025 -2449.17523656127 -0.144010197753 -2449.14714576813 0.028090793140 -2449.20464997531 -0.057504207179 -2449.21739544788 -0.012745472573 -2449.21758422413 -0.000188776248 -2449.21759974670 -0.000015522574 -2449.21760478386 -0.000005037161 -2449.21761798084 -0.000013196981 -2449.21761855379 -0.000000572949 -2449.21761836596 0.000000187834 -2449.21761863311 -0.000000267152 -2449.21761863512 -0.000000002009 -2449.21761863556 -0.000000000440 -2449.21761863565 -0.000000000087 -2449.21761863554 0.000000000109 -2449.21761864 17 2.441293616183e+03 -9.103071452480e+03 2.556832240209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904023. 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= 24310 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= 1.62D-14 1.45D-09 XBig12= 6.23D+02 1.49D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.62D-14 1.45D-09 XBig12= 1.31D+02 3.04D+00. 66 vectors produced by pass 2 Test12= 1.62D-14 1.45D-09 XBig12= 1.33D+00 1.72D-01. 66 vectors produced by pass 3 Test12= 1.62D-14 1.45D-09 XBig12= 2.71D-03 5.38D-03. 66 vectors produced by pass 4 Test12= 1.62D-14 1.45D-09 XBig12= 7.27D-07 9.93D-05. 22 vectors produced by pass 5 Test12= 1.62D-14 1.45D-09 XBig12= 1.82D-10 1.49D-06. 2 vectors produced by pass 6 Test12= 1.62D-14 1.45D-09 XBig12= 5.58D-14 2.79D-08. 1 vectors produced by pass 7 Test12= 1.62D-14 1.45D-09 XBig12= 2.51D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.656 -15.830 203.968 0.001 -0.005 60.983 492.184 -35.596 437.098 0.002 -0.011 88.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045.700S Fri May 5 01:02:45 2017 -100.72926 -100.72926 -100.72547 -100.72546 -18.85381 -18.85381 -10.01724 -10.01723 -10.01614 -10.01614 -10.00169 -10.00169 -9.99741 -9.99740 -9.95141 -9.95141 -9.94995 -9.94994 -9.20808 -9.20807 -9.20454 -9.20453 -7.03442 -7.03442 -7.03057 -7.03056 -7.01995 -7.01995 -7.01925 -7.01925 -7.01642 -7.01641 -7.01602 -7.01601 -1.05502 -1.02247 -0.86036 -0.84587 -0.81740 -0.81542 -0.78980 -0.77373 -0.72457 -0.72383 -0.69387 -0.68933 -0.63511 -0.59934 -0.58424 -0.56537 -0.55050 -0.50560 -0.48974 -0.47063 -0.46345 -0.45411 -0.44621 -0.42913 -0.42647 -0.39722 -0.39469 -0.39338 -0.38778 -0.38384 -0.37678 -0.37623 -0.36221 -0.33511 -0.33050 -0.32547 -0.30708 -0.29430 -0.29338 -0.28772 -0.28631 -0.27912 -0.25830 -0.25470 -0.23509 -0.20767 -0.08834 -0.07654 -0.07472 -0.06710 -0.05434 -0.04943 -0.01669 -0.01460 0.01546 0.05500 0.07861 0.08463 0.08876 0.11406 0.12738 0.13056 0.13309 0.14513 0.16263 0.17558 0.18722 0.20019 0.22104 0.23648 0.24638 0.24955 0.25675 0.25947 0.28763 0.28864 0.29179 0.29982 0.31348 0.31462 0.31707 0.32527 0.32799 0.33677 0.33833 0.35055 0.36280 0.36659 0.36799 0.36838 0.36950 0.38068 0.38466 0.39616 0.40218 0.42977 0.43499 0.45387 0.47001 0.47573 0.47997 0.48921 0.51718 0.51747 0.54281 0.55362 0.57152 0.58308 0.58891 0.59547 0.60999 0.62703 0.62862 0.63596 0.66173 0.66217 0.68114 0.68258 0.70420 0.70468 0.71286 0.72399 0.73010 0.77512 0.78187 0.78874 0.83815 0.84591 0.86895 0.87815 0.88841 0.90622 0.93435 0.94411 0.96384 0.97098 0.99488 1.00689 1.03238 1.06507 1.10122 1.11807 1.14485 1.15722 1.20977 1.22144 1.24954 1.28714 1.36820 1.42416 1.72780 1.76706 5.84854 5.84857 5.85855 5.85946 5.87910 5.87939 5.88549 5.88811 5.89021 5.89068 5.89688 5.89839 8.74062 8.80018 8.84820 8.85436 22.19283 22.24800 22.47174 22.48390 22.50323 22.53966 22.60320 22.61331 22.63482 22.64428 22.74305 22.74476 41.51416 41.51439 217.63273 217.70162 217.76002 217.76943 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 C C C C C C C C C C C C H H H H 0.006796 0.006805 -0.023534 -0.023576 -0.257164 -0.257160 0.376899 0.376928 0.328908 0.328935 -0.304115 -0.304130 -0.369888 -0.369867 -0.236795 -0.236820 -0.098795 -0.098724 0.293483 0.293476 0.284168 0.284172 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 O O C C C C C C C C C C C C 0.006796 0.006805 -0.023534 -0.023576 -0.257164 -0.257160 0.376899 0.376928 0.328908 0.328935 -0.304115 -0.304130 -0.076405 -0.076392 0.047373 0.047353 -0.098795 -0.098724 0.00000 1.63999878e-04 -1.08147012e-04 -1.01658251e-04 2.88655506e+02 -1.58296326e+01 2.03968482e+02 8.54171087e-04 -4.98044441e-03 6.09825221e+01 -5.1231 -0.0012 -0.0002 0.0021 3.1139 10.2314 23.6163 47.5326 96.1407 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 23.6163 47.5326 96.1407 119.9425 143.0642 144.4940 149.0658 180.1102 187.4499 209.2988 237.4477 279.8956 330.5977 334.5166 350.4808 376.5252 384.4705 434.5682 464.8517 512.0117 516.8027 528.9622 545.1668 552.2066 555.7623 652.9749 659.7242 670.7245 682.5186 775.9754 807.6506 813.6188 848.0849 848.1677 863.4834 864.0848 916.4086 922.7327 1068.1067 1070.2143 1134.7184 1135.6299 1200.4489 1206.8601 1218.0991 1273.4460 1356.3450 1363.9996 1398.1773 1402.5152 1445.3952 1449.5684 1562.2498 1574.3057 1589.7130 1622.8734 3176.7303 3176.7932 3178.2017 3178.2675 21.0675 16.0439 22.5984 10.8607 33.7068 10.9523 10.5037 20.3837 19.1843 5.0755 5.6396 18.1177 8.8986 9.0643 11.7167 20.8254 10.5014 7.4369 8.8943 5.0893 5.1594 6.5683 5.4199 5.0606 11.9249 11.1160 5.1887 7.8644 5.6043 9.5116 9.7491 7.2429 1.3838 1.3839 1.3790 1.3726 9.5506 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