Gaussian 09 GINC-KIMIK2077 CBGUSER 000190203 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.05079999999992 0 1 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19525.inp" -scrdir="/scratch/" chk=000190203.chk nprocshared=4 mem=3GB #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 000190203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 11 12 12 12 13 13 14 14 9 13 10 23 10 11 8 11 18 9 10 15 16 17 12 19 20 21 14 22 1.719 1.7026 1.8287 1.7539 1.3771 0.9987 1.2017 1.2168 1.4708 1.4084 1.02 1.5278 1.537 1.1383 1.1072 1.1072 1.4981 1.104 1.0994 1.0986 1.3316 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 11 7 7 7 9 9 10 3 3 3 8 8 16 4 4 5 6 6 7 11 11 11 19 19 20 3 3 14 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 23 11 18 18 9 10 15 10 15 15 8 16 17 16 17 17 5 8 8 7 12 12 19 20 21 20 21 21 14 22 22 2 13 13 101.5739 113.3198 120.4253 116.5104 122.7668 112.4736 108.6928 108.8676 109.3454 109.5901 107.7544 106.5319 111.4322 110.2077 110.5908 111.3274 106.811 121.2167 109.3376 129.4299 120.0608 125.267 114.6694 109.8717 112.4162 112.6712 106.8323 106.9756 107.7621 122.4764 117.0003 120.5162 111.6366 121.0784 127.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 23 23 11 11 11 18 18 18 8 8 18 18 7 7 7 10 10 10 15 15 15 7 7 9 9 15 15 6 6 6 7 7 7 3 3 22 22 3 3 3 3 3 4 4 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 11 11 11 11 11 11 13 13 13 13 9 9 9 13 13 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 8 16 17 14 22 5 8 9 10 15 9 10 15 6 12 6 12 3 16 17 3 16 17 3 16 17 4 5 4 5 4 5 19 20 21 19 20 21 1 2 1 2 -159.0703 -38.365 80.0314 172.686 -8.273 2.7709 -175.9167 112.7683 -126.0058 -8.8879 -61.1387 60.0872 177.2051 1.3209 -179.2561 174.8352 -5.7418 70.269 -50.9748 -169.5524 -50.5832 -171.827 69.5955 -168.487 70.2692 -48.3084 -58.4393 123.0139 64.6865 -113.8603 -176.2658 5.1874 0.0519 118.8788 -119.1196 -179.3364 -60.5094 61.4921 178.9293 -0.8912 -0.0788 -179.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 31693 LenC2= 5574 LenP2D= 17449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.95D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00137 0.00320 0.00345 0.00718 0.00978 0.01211 0.01958 0.02014 0.02573 0.02904 0.03703 0.04007 0.04181 0.04552 0.05371 0.05711 0.05918 0.06392 0.06860 0.07263 0.10906 0.13365 0.13954 0.15392 0.15746 0.16096 0.16231 0.16472 0.17878 0.18942 0.19662 0.20594 0.21611 0.22420 0.23687 0.24600 0.25158 0.25532 0.25741 0.26703 0.28197 0.29612 0.29938 0.30795 0.32290 0.32794 0.33054 0.33241 0.33350 0.33477 0.33894 0.34145 0.34265 0.37655 0.38029 0.44332 0.44540 0.47814 0.48445 0.62005 0.90317 0.97376 RFO step: Lambda=-7.77602953D-08. 1 2 0.00136880 0.00000068 0.00000050 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 3.41699 3.40824 3.57219 3.43648 2.63824 1.88073 2.35936 2.40256 2.76338 2.61988 1.92897 2.93926 2.88266 2.10004 2.08079 2.08193 2.87605 2.08566 2.08499 2.08484 2.55335 2.06845 1.73935 1.91918 2.09373 2.06456 2.12441 1.97425 1.96806 1.87974 1.92772 1.83169 1.87367 1.99361 1.83412 1.90258 1.88554 1.93178 1.91273 2.14392 1.96884 2.17032 2.11127 2.14659 2.02532 1.90509 1.90325 1.97928 1.87084 1.89955 1.90278 2.16183 2.03130 2.08968 2.00471 2.12709 2.15130 1.51721 -2.70262 -0.65361 -2.96706 0.20389 0.01233 -3.11344 1.33237 -2.74763 -0.68363 -1.84208 0.36112 2.42511 -0.01436 3.12977 -3.12195 0.02219 1.01607 -1.01776 -3.11196 -1.20845 3.04090 0.94670 3.06052 1.02669 -1.06751 -0.00295 -3.12845 2.22497 -0.90052 -2.07049 1.08720 -1.05518 0.98343 3.10712 2.08381 -2.16077 -0.03708 -3.09841 0.02808 0.01291 3.13939 -0.00003 0.00002 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00006 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 0.00026 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00005 0.00000 -0.00003 -0.00023 -0.00005 0.00004 -0.00001 0.00000 -0.00006 0.00000 0.00009 -0.00008 0.00000 0.00002 -0.00008 -0.00011 -0.00007 0.00014 -0.00008 0.00003 -0.00002 -0.00021 0.00018 0.00012 -0.00011 -0.00014 0.00008 -0.00013 0.00020 0.00001 -0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00029 0.00029 0.00010 -0.00027 0.00047 -0.00050 0.00010 0.00005 0.00022 -0.00019 -0.00003 -0.00015 -0.00004 0.00019 0.00003 0.00026 0.00022 -0.00019 -0.00030 -0.00005 -0.00039 0.00084 0.00109 0.00081 0.00077 0.00103 0.00074 0.00000 -0.00024 0.00006 -0.00018 0.00035 0.00019 0.00009 0.00021 0.00005 -0.00006 0.00018 0.00002 -0.00008 0.00043 0.00008 0.00060 0.00025 0.00078 0.00043 0.00008 -0.00062 -0.00044 0.00033 -0.00037 -0.00019 -0.00012 -0.00010 -0.00001 0.00000 -0.00012 0.00005 0.00019 -0.00004 0.00001 0.00001 -0.00004 0.00006 -0.00003 -0.00006 0.00002 -0.00006 0.00005 0.00002 -0.00001 -0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00009 -0.00003 -0.00006 0.00008 -0.00005 -0.00004 -0.00010 -0.00005 -0.00002 0.00019 0.00001 0.00002 -0.00010 0.00007 0.00002 -0.00002 0.00000 -0.00010 -0.00001 0.00000 -0.00004 0.00012 0.00003 0.00003 0.00010 -0.00013 0.00003 0.00004 -0.00007 0.00049 0.00039 0.00032 -0.00048 -0.00052 -0.00007 0.00002 0.00030 0.00027 0.00024 0.00036 0.00033 0.00029 -0.00011 -0.00001 -0.00017 -0.00007 0.00005 0.00020 0.00009 -0.00001 0.00015 0.00004 0.00004 0.00020 0.00009 0.00022 0.00032 0.00022 0.00031 0.00025 0.00034 -0.00009 -0.00020 -0.00017 -0.00019 -0.00029 -0.00027 -0.00001 0.00008 0.00003 0.00012 -0.00010 0.00015 0.00044 -0.00005 0.00001 0.00001 0.00001 0.00005 0.00002 -0.00006 -0.00002 -0.00029 0.00001 0.00006 -0.00001 -0.00002 -0.00013 0.00003 0.00010 -0.00010 0.00001 0.00000 -0.00007 -0.00007 -0.00006 0.00013 -0.00007 0.00001 0.00007 -0.00024 0.00012 0.00020 -0.00016 -0.00018 -0.00001 -0.00018 0.00018 0.00020 -0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00031 0.00029 0.00000 -0.00028 0.00047 -0.00054 0.00023 0.00007 0.00026 -0.00009 -0.00016 -0.00011 0.00000 0.00012 0.00053 0.00065 0.00053 -0.00067 -0.00082 -0.00013 -0.00038 0.00114 0.00137 0.00105 0.00113 0.00136 0.00104 -0.00011 -0.00026 -0.00010 -0.00025 0.00039 0.00039 0.00018 0.00020 0.00020 -0.00002 0.00022 0.00022 0.00001 0.00066 0.00040 0.00082 0.00056 0.00102 0.00077 0.00000 -0.00081 -0.00061 0.00014 -0.00066 -0.00046 -0.00013 -0.00003 0.00002 0.00013 3.41689 3.40838 3.57263 3.43643 2.63825 1.88074 2.35937 2.40261 2.76339 2.61982 1.92895 2.93897 2.88267 2.10011 2.08077 2.08191 2.87592 2.08569 2.08510 2.08474 2.55337 2.06845 1.73928 1.91912 2.09367 2.06470 2.12434 1.97426 1.96813 1.87950 1.92784 1.83189 1.87351 1.99344 1.83411 1.90240 1.88572 1.93198 1.91271 2.14394 1.96880 2.17033 2.11130 2.14627 2.02561 1.90508 1.90297 1.97975 1.87030 1.89978 1.90285 2.16209 2.03120 2.08952 2.00459 2.12709 2.15142 1.51773 -2.70197 -0.65308 -2.96773 0.20307 0.01221 -3.11382 1.33351 -2.74626 -0.68259 -1.84095 0.36247 2.42614 -0.01447 3.12952 -3.12205 0.02194 1.01646 -1.01737 -3.11178 -1.20825 3.04110 0.94669 3.06074 1.02691 -1.06750 -0.00229 -3.12805 2.22579 -0.89996 -2.06947 1.08797 -1.05518 0.98261 3.10651 2.08395 -2.16143 -0.03754 -3.09854 0.02805 0.01292 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.005032 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406218e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 11 12 12 12 13 13 14 14 9 13 10 23 10 11 8 11 18 9 10 15 16 17 12 19 20 21 14 22 1.8082 1.8036 1.8903 1.8185 1.3961 0.9952 1.2485 1.2714 1.4623 1.3864 1.0208 1.5554 1.5254 1.1113 1.1011 1.1017 1.5219 1.1037 1.1033 1.1032 1.3512 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 8 11 7 7 7 9 9 10 3 3 3 8 8 16 4 4 5 6 6 7 11 11 11 19 19 20 3 3 14 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 23 11 18 18 9 10 15 10 15 15 8 16 17 16 17 17 5 8 8 7 12 12 19 20 21 20 21 21 14 22 22 2 13 13 99.6574 109.9612 119.9617 118.2908 121.7198 113.1162 112.7617 107.7012 110.45 104.9483 107.3534 114.2255 105.0875 109.01 108.0334 110.6829 109.5911 122.8374 112.806 124.3499 120.967 122.9903 116.0426 109.1534 109.0483 113.4047 107.1914 108.8364 109.0211 123.864 116.3848 119.7301 114.8612 121.8733 123.2604 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 13 9 9 23 23 11 11 11 18 18 18 8 8 18 18 7 7 7 10 10 10 15 15 15 7 7 9 9 15 15 6 6 6 7 7 7 3 3 22 3 3 3 3 3 4 4 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 11 11 11 11 11 11 13 13 13 9 9 9 13 13 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 8 16 17 14 22 5 8 9 10 15 9 10 15 6 12 6 12 3 16 17 3 16 17 3 16 17 4 5 4 5 4 5 19 20 21 19 20 21 1 2 1 86.9296 -154.8485 -37.4493 -169.9999 11.6818 0.7067 -178.387 76.3391 -157.4273 -39.1694 -105.5432 20.6904 138.9483 -0.823 179.3229 -178.8745 1.2714 58.2163 -58.3136 -178.3023 -69.2392 174.2309 54.2422 175.3548 58.8249 -61.1639 -0.169 -179.2467 127.4816 -51.596 -118.6305 62.2919 -60.4574 56.3461 178.0248 119.3935 -123.803 -2.1243 -177.5257 1.6088 0.7394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.05079999999992 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830598 0.000000 4.324669 3.307127 0.000000 6.602569 4.888989 2.389135 0.000000 8.229226 6.917232 3.967079 2.248464 0.000000 8.540410 8.062640 5.138732 4.792968 4.484890 0.000000 6.917581 5.966270 3.182121 2.794203 3.448704 2.276252 0.000000 6.712961 5.919772 2.695989 2.379161 2.480438 2.771296 1.470805 0.000000 5.382896 5.031922 1.828703 2.900029 3.449283 3.796408 2.493073 1.527807 0.000000 7.226026 5.936736 2.913376 1.377061 1.201676 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0.00817 0.02379 0.06947 -0.03161 0.02693 -0.01076 0.03907 -0.07999 -0.01918 0.02743 -0.00771 -0.05718 0.01851 -0.08848 -0.01873 -0.03608 0.01083 0.01503 -0.04686 0.01809 0.00032 0.03287 -0.01674 -0.01337 -0.03058 -0.01503 -0.00821 0.00827 -0.01208 -0.00566 -0.01383 0.03694 -0.10076 0.10385 0.14771 -0.03179 0.05355 -0.01126 -0.02719 0.00479 -0.03031 -0.02900 -0.01270 -0.02458 0.01308 -0.06647 -0.02092 -0.03340 0.01822 -0.02957 0.03043 -0.00447 -0.03430 -0.02329 0.01382 -0.00760 -0.08647 -0.01006 -0.03694 0.02954 -0.02955 -0.02993 -0.02902 -0.07196 0.07921 0.02918 0.01946 0.09347 -0.04385 0.05311 -0.12217 -0.10785 0.03133 0.06232 -0.07655 0.06775 0.04624 -0.00187 0.07720 0.01566 -0.20712 -0.02603 -0.10068 -0.03370 -0.05784 -0.02523 -0.06879 0.05637 -0.03275 -0.38240 -0.40684 0.14178 0.32848 0.15254 -0.30223 -0.02633 0.14565 0.20417 0.07035 0.37977 -0.15174 -0.00229 0.59607 0.27486 0.06084 -0.12234 -0.23486 -0.43238 0.44707 0.11196 -0.06291 -0.28204 0.06934 0.12491 0.32705 -0.41697 0.10901 -0.40829 -0.01589 0.00996 0.02055 0.00032 0.00087 -0.00199 -0.00053 -0.00103 0.00166 0.00729 -0.00316 -0.00061 -0.00525 -0.00638 -0.00794 0.00449 -0.00024 -0.00042 0.00024 0.00504 -0.02495 0.01144 -0.00519 0.00114 -0.00060 -0.00006 0.00000 0.00000 0.00000 0.00029 -0.00008 -0.00011 -0.00004 -0.00054 0.00003 0.00007 0.00168 0.00019 0.00006 0.00012 0.00009 0.00015 -0.00008 -0.00002 -0.00003 -0.00005 -0.00009 -0.00002 0.00000 0.00016 -0.00043 0.00019 0.01034 -0.00095 -0.00372 -0.00174 -0.00906 0.00145 -0.00433 0.01371 0.00023 0.03385 -0.05505 0.06503 0.01140 0.02205 0.04885 -0.00632 0.01735 -0.00682 0.00493 -0.03932 -0.00405 0.02832 -0.00152 -0.03232 0.00599 -0.05617 -0.01707 -0.01835 -0.00200 0.01578 -0.04283 0.01533 -0.00046 0.03913 -0.02274 -0.02887 -0.02382 -0.03631 -0.00571 0.00000 -0.03393 -0.02600 -0.08461 0.13792 -0.51440 0.62026 1.08118 -0.32572 0.32071 -0.08549 -0.14737 -0.03441 -0.33144 0.00249 -0.31103 -0.26653 0.07403 -0.36035 -0.13252 -0.25418 0.06685 -0.24049 0.40615 -0.08073 0.01116 -0.04245 0.03606 -0.06167 -0.40751 -0.07625 -0.03429 0.25256 -0.42160 0.05408 -0.34496 -0.54256 0.04766 -0.08726 -0.21588 0.02188 0.18496 0.41543 0.09598 -0.02235 0.06806 0.03939 0.01509 0.11263 -0.14844 0.02726 0.00941 -0.09863 -0.08252 -0.06325 0.11401 0.07271 0.04780 0.05988 -0.07978 0.10512 0.14626 0.90405 1.12150 -0.57845 -0.65077 0.01435 0.41588 0.56676 -0.22678 -0.71468 -0.30353 -0.24725 0.13511 -0.27282 -0.83933 -0.12371 0.38936 -0.33340 -0.26173 -0.15764 -0.14882 -0.03849 0.38071 -0.32480 0.11914 0.15747 0.27925 0.27736 0.05887 0.42258 -0.02711 0.02910 0.03506 0.00413 0.00353 0.00436 0.01014 0.00013 -0.00533 0.00617 -0.01132 0.00087 -0.00599 -0.00574 0.00674 -0.06192 -0.05988 -0.00895 -0.00775 0.00389 -0.00220 0.00225 0.01005 0.00054 -0.00235 0.00027 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22403 0.97434 1.01041 1.09147 0.91286 1.78910 1.79789 1.80176 0.22792 0.22770 0.22702 0.75592 0.86205 0.91503 0.63852 0.84191 0.89819 0.74383 1.22402 0.97460 1.00952 1.09659 0.90677 1.80312 1.79964 1.78595 0.22671 0.22740 0.22811 0.93481 0.88600 0.71626 0.92404 0.87235 0.57006 0.74110 1.22726 0.97865 1.00722 1.09069 0.84762 1.79067 1.80493 1.79991 0.21173 0.20994 0.21053 0.60621 0.78262 0.72150 0.35453 0.75362 0.58299 1.13232 0.85940 0.95012 0.87544 1.21051 1.13759 1.12038 0.42435 0.36942 0.34435 1.13247 0.85919 0.97830 0.82329 1.07223 1.14452 1.19006 0.31665 0.25636 0.39054 1.13243 0.85927 0.97108 0.83552 1.13143 1.19544 1.08854 0.35879 0.41536 0.24415 1.15918 0.83119 0.82369 0.71047 1.06564 1.03794 1.00408 0.26218 0.26452 0.21115 1.17430 0.81412 0.72508 0.62472 0.91446 0.81354 0.88170 0.12732 0.00116 0.16523 1.17427 0.81416 0.71784 0.78135 0.84195 0.95620 0.87815 0.06615 0.31757 0.13825 1.17459 0.81388 0.80760 0.21328 0.76153 0.92145 0.77848 0.11580 0.10527 0.10201 1.17454 0.81419 0.79912 0.20418 0.79176 0.82165 0.88369 0.10356 0.09607 0.05581 1.17415 0.81431 0.72519 0.71474 0.94032 0.91319 0.90548 0.23272 0.19353 0.18513 1.17429 0.81424 0.75097 0.50060 0.88336 0.85262 0.92279 -0.06031 0.22341 0.16536 1.17424 0.81415 0.74384 0.68716 0.88954 0.89475 0.84737 0.08198 0.18844 0.05986 0.48773 0.18916 0.50431 0.20157 0.50756 0.20526 0.48826 0.17855 0.50337 0.23414 0.50630 0.24795 0.50698 0.25109 0.50391 0.22559 0.46243 0.14148 0.5440 0.6379 1.7876 1.9744 -125.7762 -102.2459 -97.7509 -4.0114 -14.2440 -1.1060 -17.1852 6.3451 10.8401 -4.0114 -14.2440 -1.1060 -156.9200 12.5385 -52.3558 -42.6415 7.9416 14.8602 -52.3712 -6.2059 12.7916 -12.9746 -5756.5810 -1174.4787 -638.8669 -33.4174 -418.4520 -98.5913 -74.4131 -265.7470 -24.4248 -1154.2239 -1020.9864 -290.0508 29.9973 -145.8483 3.2157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.05079999999992 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043772 0.000000 4.504316 3.353912 0.000000 5.480690 5.486375 3.974312 0.000000 4.802418 5.748034 3.879808 2.323417 0.000000 8.566726 7.631398 4.486412 4.769215 5.141941 0.000000 6.819052 5.932940 3.282988 2.633073 3.671005 2.313514 0.000000 6.058381 5.759524 2.899212 2.434548 2.456630 2.776554 1.462315 0.000000 5.529176 5.118326 1.890321 3.588169 3.001918 3.224860 2.518629 1.555388 0.000000 5.234922 5.506245 3.386799 1.396099 1.248521 4.227780 2.488257 1.525440 2.530644 0.000000 8.061761 6.945587 4.103398 3.959673 4.860374 1.271379 1.386381 2.466860 3.213182 3.751790 0.000000 8.983565 7.488899 5.060333 4.756186 6.115483 2.457616 2.468014 3.833393 4.572034 4.918338 1.521942 0.000000 2.770461 2.784161 1.818504 3.902632 3.291443 5.880419 4.363674 3.603155 2.834363 3.313743 5.473588 6.502375 0.000000 1.808194 1.803561 2.805523 4.599116 4.264477 7.072649 5.385235 4.801816 4.146473 4.323670 6.536559 7.395951 1.351176 0.000000 6.905427 6.816311 3.829677 3.136905 2.780557 2.491625 2.088434 1.111296 2.132118 2.138502 2.608604 4.073013 4.500708 5.758843 0.000000 6.477448 5.775769 2.422669 4.451897 4.006942 2.633943 2.743790 2.166111 1.101106 3.466722 2.935007 4.275455 3.735635 5.005925 2.418738 0.000000 5.265204 5.413000 2.478671 4.017164 2.727180 4.015181 3.462036 2.200786 1.101709 2.742521 4.176789 5.600703 2.803232 4.149214 2.475025 1.799921 0.000000 6.595535 5.570809 3.461058 2.229520 3.858950 3.236878 1.020766 2.143649 3.174948 2.617966 2.110003 2.638998 4.372875 5.190358 2.929261 3.564175 4.100922 0.000000 9.323049 7.556039 5.163224 5.597379 6.833658 2.786612 3.182305 4.462839 4.875893 5.667305 2.153293 1.103684 6.779163 7.637728 4.744477 4.398310 5.933670 3.394791 0.000000 9.921068 8.552649 6.062572 5.342972 6.692344 2.760287 3.207540 4.475802 5.362007 5.523112 2.151677 1.103331 7.451217 8.387214 4.484718 5.025531 6.321539 3.426069 1.776315 0.000000 8.666536 7.084606 5.082949 4.390111 6.092676 3.369840 2.579746 4.041541 4.881149 4.848973 2.206219 1.103249 6.381615 7.120354 4.485460 4.797502 5.927293 2.302784 1.794867 1.796648 0.000000 2.908292 3.789103 2.504834 3.844868 2.596670 5.929027 4.534688 3.469939 2.780371 2.991457 5.663938 6.854721 1.094576 2.119117 4.180556 3.769554 2.371307 4.673892 7.232719 7.712253 6.817634 0.000000 5.203353 5.611185 4.590976 0.995237 2.415578 5.738080 3.627838 3.301175 4.333293 1.971867 4.951445 5.707883 4.138753 4.636152 3.933013 5.281854 4.592564 3.176383 6.559313 6.262901 5.270179 3.991621 0.000000 0.7790943 0.2303561 0.2048318 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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 31693 LenC2= 5616 LenP2D= 17591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.99D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1869.41718708755 -1868.58011864090 0.837068446654 -1869.46105050718 -0.880931866276 -1869.70213839422 -0.241087887048 -1869.72888211312 -0.026743718901 -1869.76262183491 -0.033739721785 -1869.76549106553 -0.002869230625 -1869.76584010941 -0.000349043871 -1869.76593572713 -0.000095617728 -1869.76594248668 -0.000006759547 -1869.76612481872 -0.000182332036 -1869.76612292336 0.000001895357 -1869.76612544687 -0.000002523514 -1869.76612538964 0.000000057232 -1869.76612550588 -0.000000116234 -1869.76612550749 -0.000000001611 -1869.76612550839 -0.000000000901 -1869.76612550842 -0.000000000029 -1869.76612551 18 1.864865972334e+03 -6.860541544086e+03 1.907676210493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14038052e-01 2.50975313e-01 7.03292307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.040547125 0.027620359 -0.021117692 -0.005400418 -0.026113051 0.047853706 0.023405432 -0.005034694 0.022113317 -0.005690371 -0.009471745 0.029682697 -0.040726124 -0.050256799 -0.030507721 -0.037684849 0.005287530 -0.059885143 -0.001168911 0.001063110 -0.005205907 -0.020896538 -0.001158281 -0.010095675 -0.003018319 0.006049086 -0.024228806 0.017049422 0.036724778 0.009809853 0.038304704 -0.014681809 0.045688692 -0.009627171 0.014481809 0.009663432 -0.004260996 0.010990686 -0.021648701 -0.007396667 0.006483470 -0.019591534 0.011569062 0.001570860 0.018078724 -0.001761076 -0.001509518 0.004925672 -0.001656466 -0.001465724 0.002326339 -0.000175528 0.001164153 0.003153169 0.001302941 -0.002141522 -0.002026069 0.000793838 -0.003871892 0.002527013 0.005169303 0.000359564 0.000566257 0.004014840 0.000836957 0.001265170 -0.002693232 0.003072674 -0.003346791 0.059885143 0.019737819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1869.81581367453 -1869.81584830425 -0.000034629719 -1869.81584828841 0.000000015836 -1869.81584844160 -0.000000153190 -1869.81584850785 -0.000000066250 -1869.81584851747 -0.000000009620 -1869.81584851796 -0.000000000487 -1869.81584851800 -0.000000000043 -1869.81584851802 -0.000000000018 -1869.81584851802 -0.000000000005 -1869.81584852 10 1.863721701175e+03 -6.850097049598e+03 1.903061663472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -100.728863 -100.727539 -88.117483 -18.846287 -18.798709 -18.744423 -14.045231 -10.072378 -10.016623 -10.015657 -9.990517 -9.956406 -9.956217 -9.913123 -9.207605 -9.206235 -7.718160 -7.033815 -7.032668 -7.019299 -7.019213 -7.017858 -7.017746 -5.741481 -5.736247 -5.727450 -1.051831 -0.971778 -0.960457 -0.868370 -0.841293 -0.772541 -0.767325 -0.728422 -0.682707 -0.664058 -0.621405 -0.569085 -0.551085 -0.517812 -0.506713 -0.464658 -0.452376 -0.444714 -0.436810 -0.426273 -0.418165 -0.409075 -0.391224 -0.388289 -0.378870 -0.366019 -0.362533 -0.354695 -0.351035 -0.325062 -0.314173 -0.306035 -0.297903 -0.291350 -0.280424 -0.274103 -0.267997 -0.236491 -0.216441 -0.203038 -0.086752 -0.061658 -0.048730 -0.037066 -0.033242 -0.011330 0.007217 0.055966 0.058037 0.087788 0.093180 0.105327 0.108540 0.129163 0.139178 0.152850 0.156698 0.158618 0.163725 0.191308 0.202424 0.219559 0.234044 0.235896 0.244864 0.252392 0.259866 0.280031 0.283193 0.297750 0.316460 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0.29627 0.14328 -0.13425 0.12682 0.38728 0.15286 0.07156 0.18228 -0.22168 -0.05034 0.16291 0.23798 -0.03627 0.01344 0.07620 -0.01957 -0.03381 0.10823 0.19674 0.00194 0.11322 -0.01329 0.13820 -0.00123 0.05170 -0.01559 -0.69007 -0.65205 0.62635 -0.35422 -0.79840 -0.60965 -0.59086 -0.54107 0.84211 0.29322 0.90789 -0.31155 -0.25915 -0.54819 -0.36621 -0.03590 -0.24660 0.36436 -0.33996 0.29360 -0.09588 -0.36137 -0.20441 0.12099 -0.19430 -0.19405 -0.41440 0.20727 -0.18976 0.00870 -0.01573 0.01212 0.00238 0.00504 0.00879 -0.00170 -0.00125 0.00460 0.02840 0.00404 -0.00814 0.01996 -0.00577 -0.02220 -0.06500 -0.04732 -0.00131 0.00538 -0.01931 0.00207 0.00355 0.00066 0.00502 0.00125 -0.00156 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22399 0.97480 1.01045 1.09631 0.91634 1.79429 1.78977 1.80288 0.22791 0.22840 0.22731 0.81652 0.75733 0.92499 0.78871 0.69943 0.94960 0.74386 1.22399 0.97490 1.01008 1.09768 0.91741 1.80172 1.79309 1.79215 0.22722 0.22805 0.22823 0.91219 0.80046 0.78756 0.92505 0.75933 0.75466 0.74108 1.22730 0.97827 1.00768 1.08958 0.84805 1.79200 1.79690 1.80553 0.21175 0.21117 0.20974 0.61932 0.67964 0.79117 0.41840 0.56715 0.75036 1.13235 0.85940 0.95320 0.88252 1.23683 1.13578 1.07809 0.47630 0.36885 0.30049 1.13254 0.85912 0.97702 0.86021 1.03704 1.14551 1.19138 0.33375 0.32320 0.36926 1.13252 0.85921 0.97129 0.86463 1.16185 1.15005 1.06675 0.40967 0.41540 0.24817 1.15916 0.83115 0.82640 0.70315 1.06712 1.07358 0.97538 0.28544 0.29267 0.17036 1.17432 0.81412 0.73617 0.55414 0.90672 0.83847 0.86884 0.08976 0.01865 0.09758 1.17435 0.81416 0.71860 0.79400 0.83382 0.92924 0.87406 0.15353 0.25710 0.16015 1.17467 0.81386 0.80892 0.25063 0.76229 0.87659 0.78318 0.14508 0.14084 0.06754 1.17459 0.81421 0.79686 0.22685 0.78664 0.78895 0.89238 0.10922 0.11523 0.02606 1.17418 0.81433 0.72623 0.71493 0.93144 0.92824 0.88094 0.22273 0.22088 0.15673 1.17440 0.81424 0.74991 0.54076 0.85932 0.86367 0.88403 -0.02761 0.17684 0.18280 1.17450 0.81414 0.73568 0.75672 0.87769 0.77202 0.85735 0.10099 0.08005 0.15042 0.49949 0.19468 0.50391 0.17789 0.50615 0.20656 0.48514 0.16665 0.50326 0.24003 0.50330 0.24030 0.51003 0.27214 0.49939 0.20677 0.46727 0.13370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O O O N C C C C C C C H H H H H H H H H 0.027117 0.022376 0.254905 -0.423817 -0.229041 -0.279520 -0.384414 -0.098769 -0.709012 0.176395 0.269013 -0.770639 -0.218359 -0.319563 0.305829 0.318197 0.287288 0.348204 0.256707 0.256403 0.217831 0.293841 0.399029 0.00000 -6.87956455e-01 -5.39457432e-01 1.02019539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7486 -1.3712 2.5931 3.4149 -116.7617 -103.6509 -100.1316 2.2902 -10.4994 -0.1599 -9.9137 3.1972 6.7165 2.2902 -10.4994 -0.1599 -213.7546 -36.6134 -21.9591 -66.7794 -21.6141 19.8232 -65.8062 -11.0490 23.7252 -17.7003 -5112.5069 -1217.9482 -636.4849 417.6316 -281.0681 378.8415 -115.2823 -145.6448 -75.8884 -1038.4651 -943.4815 -315.4087 67.2245 -75.2080 135.5640 0 -1869.8158485 3.828E-9 2.862E-5 -7.3705749,2.3770243,4.9935505,1.7026876,-7.8060784,-0.1189094 C01 [X(C7H9Cl2N1O3S1)] -0.6879565 -0.5394574 1.0201954 @ -0.000013296 0.000035632 0.000014043 0.000014323 0.000013828 0.000028063 0.000048855 0.000008990 0.000028605 -0.000008783 0.000009010 -0.000006187 0.000006245 -0.000005266 -0.000007600 -0.000030923 0.000021028 -0.000031901 -0.000009569 -0.000005878 -0.000025989 0.000053233 0.000045036 -0.000002177 -0.000088763 -0.000052053 -0.000025862 0.000020434 -0.000002999 -0.000005303 0.000028077 -0.000044205 0.000073693 0.000080062 -0.000060739 0.000015722 -0.000032619 0.000039042 0.000008772 0.000027848 -0.000035168 -0.000006882 -0.000011286 -0.000021321 -0.000002705 0.000005979 -0.000000311 0.000000453 0.000013972 0.000013536 0.000006760 -0.000005985 0.000007557 -0.000005387 -0.000044431 0.000004065 -0.000017522 -0.000031153 0.000016582 -0.000025458 -0.000033302 0.000009592 -0.000017361 0.000010734 0.000004778 0.000006605 0.000000347 -0.000000736 -0.000002381 249.05079999999992 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000190203 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.05079999999992 0 1 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21553.inp" -scrdir="/scratch/" chk=000190203-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 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 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| 0.000249 0.000078 0.102072 0.034396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.4978079662 182 408 182 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.05079999999992 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043772 0.000000 4.504316 3.353912 0.000000 5.480690 5.486375 3.974312 0.000000 4.802418 5.748035 3.879808 2.323417 0.000000 8.566726 7.631398 4.486412 4.769216 5.141941 0.000000 6.819052 5.932940 3.282988 2.633073 3.671005 2.313514 0.000000 6.058380 5.759524 2.899212 2.434548 2.456630 2.776555 1.462315 0.000000 5.529176 5.118326 1.890321 3.588169 3.001918 3.224860 2.518629 1.555387 0.000000 5.234923 5.506246 3.386799 1.396099 1.248521 4.227781 2.488257 1.525440 2.530644 0.000000 8.061761 6.945588 4.103399 3.959673 4.860374 1.271380 1.386381 2.466859 3.213182 3.751790 0.000000 8.983564 7.488898 5.060334 4.756186 6.115484 2.457617 2.468014 3.833393 4.572034 4.918338 1.521942 0.000000 2.770461 2.784162 1.818504 3.902632 3.291443 5.880420 4.363674 3.603155 2.834363 3.313744 5.473589 6.502376 0.000000 1.808194 1.803561 2.805523 4.599117 4.264478 7.072650 5.385236 4.801816 4.146474 4.323671 6.536559 7.395951 1.351176 0.000000 6.905426 6.816311 3.829677 3.136905 2.780557 2.491625 2.088434 1.111296 2.132118 2.138502 2.608604 4.073013 4.500708 5.758843 0.000000 6.477447 5.775768 2.422668 4.451896 4.006941 2.633944 2.743789 2.166111 1.101105 3.466721 2.935007 4.275455 3.735634 5.005924 2.418738 0.000000 5.265203 5.413000 2.478671 4.017164 2.727180 4.015181 3.462035 2.200786 1.101709 2.742521 4.176789 5.600703 2.803232 4.149214 2.475025 1.799920 0.000000 6.595535 5.570810 3.461059 2.229521 3.858951 3.236878 1.020766 2.143649 3.174948 2.617966 2.110003 2.638998 4.372876 5.190359 2.929261 3.564175 4.100922 0.000000 9.323049 7.556039 5.163225 5.597379 6.833659 2.786613 3.182306 4.462839 4.875893 5.667305 2.153293 1.103684 6.779164 7.637729 4.744477 4.398310 5.933670 3.394790 0.000000 9.921067 8.552649 6.062572 5.342972 6.692344 2.760287 3.207540 4.475802 5.362007 5.523112 2.151677 1.103332 7.451218 8.387214 4.484718 5.025532 6.321539 3.426069 1.776315 0.000000 8.666536 7.084606 5.082949 4.390112 6.092676 3.369840 2.579746 4.041541 4.881149 4.848973 2.206219 1.103248 6.381616 7.120355 4.485460 4.797502 5.927292 2.302784 1.794866 1.796647 0.000000 2.908292 3.789104 2.504834 3.844869 2.596670 5.929028 4.534689 3.469940 2.780371 2.991458 5.663939 6.854721 1.094576 2.119117 4.180557 3.769554 2.371307 4.673894 7.232720 7.712254 6.817635 0.000000 5.203353 5.611185 4.590976 0.995237 2.415578 5.738081 3.627838 3.301175 4.333292 1.971867 4.951445 5.707882 4.138753 4.636153 3.933013 5.281853 4.592564 3.176383 6.559313 6.262901 5.270180 3.991622 0.000000 C7H9Cl2NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.05079999999992 AuxInfo=1/0/N:12,9,13,11,8,14,10,1,2,7,6,4,5,3/E:(8,9)/CRV:3.3,4.3,6.3,7.3,11.1,13.1/rA:23ClClSOO1O1NCCC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s3s8;s4s5s8;s6s7;s11;s3;s1s2s13;s8;s9;s9;s7;s12;s12;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7790942 0.2303561 0.2048318 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= 6555 NPrTT= 31693 LenC2= 5616 LenP2D= 17591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.99D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1869.46622319347 -1868.58875565996 0.877467533508 -1869.31579929459 -0.727043634631 -1869.72027126019 -0.404471965593 -1869.75347530423 -0.033204044043 -1869.80391948787 -0.050444183639 -1869.81295412667 -0.009034638796 -1869.81539737181 -0.002443245142 -1869.81547627506 -0.000078903256 -1869.81548499574 -0.000008720675 -1869.81549178335 -0.000006787609 -1869.81574951797 -0.000257734625 -1869.81574931462 0.000000203355 -1869.81574960692 -0.000000292300 -1869.81574994635 -0.000000339433 -1869.81574997950 -0.000000033147 -1869.81574998314 -0.000000003640 -1869.81574998331 -0.000000000169 -1869.81574998333 -0.000000000025 -1869.81574998337 -0.000000000043 -1869.81574998 20 1.863722157294e+03 -6.850097957354e+03 1.903062242110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740763. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.06D-14 1.39D-09 XBig12= 2.72D+02 1.02D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.06D-14 1.39D-09 XBig12= 8.09D+01 2.49D+00. 69 vectors produced by pass 2 Test12= 1.06D-14 1.39D-09 XBig12= 5.37D-01 1.58D-01. 69 vectors produced by pass 3 Test12= 1.06D-14 1.39D-09 XBig12= 1.01D-03 6.89D-03. 59 vectors produced by pass 4 Test12= 1.06D-14 1.39D-09 XBig12= 3.98D-07 7.93D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.39D-09 XBig12= 3.77D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.39D-09 XBig12= 6.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.544 -17.649 117.254 -17.851 -11.010 97.722 282.159 -38.992 212.928 -54.218 -34.989 187.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.800S 2017-10-23T16:20:45.000+02:00 -100.72886 -100.72753 -88.11745 -18.84630 -18.79871 -18.74441 -14.04522 -10.07238 -10.01662 -10.01565 -9.99052 -9.95640 -9.95620 -9.91312 -9.20760 -9.20623 -7.71813 -7.03382 -7.03266 -7.01930 -7.01921 -7.01785 -7.01774 -5.74145 -5.73621 -5.72741 -1.05184 -0.97178 -0.96045 -0.86837 -0.84129 -0.77254 -0.76732 -0.72842 -0.68270 -0.66406 -0.62140 -0.56909 -0.55108 -0.51781 -0.50671 -0.46466 -0.45237 -0.44472 -0.43681 -0.42627 -0.41816 -0.40908 -0.39122 -0.38829 -0.37887 -0.36602 -0.36253 -0.35469 -0.35103 -0.32506 -0.31417 -0.30604 -0.29789 -0.29135 -0.28042 -0.27409 -0.26800 -0.23649 -0.21643 -0.20302 -0.08676 -0.06165 -0.04872 -0.03707 -0.03324 -0.01133 0.00721 0.05596 0.05803 0.08781 0.09318 0.10533 0.10855 0.12918 0.13918 0.15286 0.15670 0.15863 0.16371 0.19134 0.20243 0.21958 0.23404 0.23591 0.24485 0.25245 0.25987 0.28003 0.28319 0.29776 0.31648 0.32525 0.33084 0.34157 0.35315 0.35926 0.37762 0.38819 0.40669 0.42383 0.43322 0.44505 0.46507 0.47493 0.49097 0.49881 0.53287 0.54135 0.55789 0.57352 0.57684 0.60630 0.61588 0.62277 0.63877 0.64452 0.65767 0.67845 0.68871 0.70513 0.72145 0.72695 0.74875 0.75144 0.78067 0.80428 0.81540 0.83416 0.84494 0.84738 0.86290 0.88867 0.89569 0.94074 0.99907 1.01676 1.05110 1.05829 1.08133 1.09892 1.12244 1.14298 1.16924 1.20100 1.25147 1.26392 1.44285 1.62611 1.65882 1.67412 5.11476 5.12235 5.20294 5.84442 5.86100 5.86425 5.86831 5.89483 5.89638 7.38154 8.67614 8.83213 22.28899 22.35614 22.40218 22.54050 22.58811 22.59965 22.65168 31.46819 41.43079 41.51230 41.53987 191.62688 217.55299 217.73815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O O O N C C C C C C C H H H H H H H H H 0.027134 0.022380 0.254937 -0.423823 -0.229042 -0.279539 -0.384377 -0.098394 -0.709208 0.176237 0.268940 -0.770612 -0.218255 -0.319625 0.305834 0.318182 0.287312 0.348163 0.256710 0.256398 0.217824 0.293794 0.399029 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 Cl Cl S O O O N C C C C C C C 0.027134 0.022380 0.254937 -0.024793 -0.229042 -0.279539 -0.036213 0.207440 -0.103714 0.176237 0.268940 -0.039680 0.075539 -0.319625 0.00000 4.98089007e-01 2.83622969e-01 1.21549377e+00 1.72543788e+02 -1.76491504e+01 1.17254100e+02 -1.78507768e+01 -1.10097856e+01 9.77219653e+01 -9.6871 -1.5805 -0.0010 0.0027 0.0027 4.8314 7.9120 25.4071 33.5630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8776 25.3751 33.5411 51.9716 61.5238 73.9811 87.8367 108.8088 137.9027 160.5443 189.4408 208.1340 248.8084 279.4046 335.4917 350.5483 353.8287 406.9858 458.4113 508.6360 515.2785 551.3452 582.3210 599.5419 612.6290 622.2495 655.1793 722.7358 750.1357 773.2351 812.3540 838.8392 908.6810 942.1001 980.6023 993.9347 1044.3938 1083.2527 1139.0922 1190.9124 1222.2599 1237.9274 1245.2224 1291.5001 1321.6745 1330.4479 1390.8364 1429.1814 1450.2603 1462.6614 1481.0568 1604.6507 1607.2171 1665.6179 2972.8312 2999.9325 3049.5143 3100.0141 3104.8728 3129.8010 3165.8074 3524.0115 3569.9833 10.3405 9.5329 8.5496 5.6627 11.1767 1.4681 2.5226 10.3000 5.6608 8.3756 5.8384 5.6307 8.5104 8.2540 3.6282 7.7087 4.0148 5.8000 3.3463 3.6552 4.2664 1.3513 6.9228 2.6819 3.6595 2.9918 1.8557 4.5854 8.3837 1.2609 3.2250 6.0253 2.7461 4.6247 2.8446 1.5539 1.6544 1.7930 2.7832 1.2843 1.2905 1.1827 1.5355 1.6989 1.3810 2.1602 1.2283 1.0817 1.0457 1.2239 1.7693 9.2561 6.4603 9.3170 1.0807 1.0360 1.0581 1.0981 1.1009 1.1076 1.0924 1.0644 1.0788 0.0001 0.0036 0.0057 0.0090 0.0249 0.0047 0.0115 0.0718 0.0634 0.1272 0.1234 0.1437 0.3104 0.3796 0.2406 0.5581 0.2961 0.5660 0.4143 0.5572 0.6674 0.2420 1.3831 0.5680 0.8092 0.6825 0.4693 1.4112 2.7795 0.4442 1.2539 2.4980 1.3359 2.4184 1.6116 0.9045 1.0632 1.2396 2.1277 1.0732 1.1359 1.0678 1.4028 1.6696 1.4214 2.2529 1.3999 1.3018 1.2959 1.5427 2.2866 14.0423 9.8323 15.2293 5.6274 5.4934 5.7976 6.2178 6.2527 6.3925 6.4504 7.7879 8.1006 2.7238 1.8421 1.9023 2.5552 8.2922 4.9599 1.5503 0.6003 5.2843 1.7538 1.8740 1.2801 3.7823 2.6102 0.8096 4.2012 1.2011 7.0096 15.7689 33.2155 46.3506 55.0180 6.6260 40.9999 6.1248 74.4700 118.1170 15.4511 86.5093 53.7450 16.4013 88.4856 22.9601 17.7814 61.6110 3.0161 13.9222 166.5101 9.0257 16.2020 7.5218 17.0313 21.4428 62.0742 34.2388 23.0142 69.6439 33.9751 16.5996 145.7822 210.5735 7.0979 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