Gaussian 09 GINC-KIMIK2111 CBGUSER 000131743 EM64L-G09RevD.01 16-Jul-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 252.21159999999986 0 1 AuxInfo=1/0/N:14,18,12,11,9,15,13,10,17,16,8,7,3,4,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.2,17.1/rA:36SO1NNN2NN2NCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s1;s3s11;s4s10;s13;s4s5;s3s6s7;s2s6s8;s7;s9;s9;s11;s11;s12;s12;s3;s4;s14;s14;s14;s15;s6;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8386.inp" -scrdir="/scratch/" chk=000131743.chk nprocshared=8 mem=21GB #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 000131743 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 32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 14 15 18 18 18 9 11 17 12 16 25 13 15 26 10 15 16 17 31 16 18 17 35 36 10 19 20 13 12 21 22 23 24 14 27 28 29 30 32 33 34 1.8068 1.8193 1.2291 1.4448 1.388 1.0165 1.3664 1.3671 1.0115 1.3613 1.3145 1.4066 1.4058 1.0126 1.2959 1.4559 1.3856 1.0146 1.0144 1.4936 1.0953 1.0929 1.3614 1.5237 1.0956 1.0948 1.0939 1.0963 1.4711 1.0948 1.0948 1.0948 1.0806 1.0956 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 12 12 16 13 13 15 10 16 16 17 16 17 17 35 1 1 1 10 10 19 5 5 9 1 1 1 12 12 21 3 3 3 11 11 23 4 4 10 13 13 13 27 27 28 4 4 5 3 3 6 2 2 6 7 7 7 32 32 33 1 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 16 25 25 15 26 26 15 17 31 31 18 35 36 36 10 19 20 19 20 20 9 13 13 12 21 22 21 22 22 11 23 24 23 24 24 10 14 14 27 28 29 28 29 29 5 30 30 6 7 7 6 8 8 32 33 34 33 34 34 98.2345 126.656 114.5487 116.9038 107.4523 126.4778 126.0699 103.9474 128.0197 119.1436 112.8367 118.1316 121.0476 121.9603 116.992 111.5179 109.268 110.5902 109.4231 107.9683 107.9962 119.5114 112.7094 127.7792 112.3387 107.2971 109.2791 109.9602 110.5261 107.2613 111.3822 111.0724 108.0813 111.8575 108.4417 105.74 104.0916 122.4969 133.4114 110.648 111.8892 110.4281 107.7441 108.0908 107.901 111.7993 122.0975 126.1032 116.9137 126.0832 117.0031 125.8457 122.7992 111.355 108.0736 112.3582 112.3332 106.1294 106.1344 111.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 11 9 9 9 16 16 16 25 25 25 12 12 25 25 15 15 26 26 13 13 26 26 15 15 10 10 17 17 31 31 16 16 31 31 18 18 16 16 16 35 35 36 36 1 1 19 19 20 20 5 5 9 9 1 1 1 21 21 21 22 22 22 4 4 4 10 10 10 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 10 10 15 15 16 16 16 16 17 17 17 17 16 16 18 18 18 17 17 17 17 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 19 20 12 21 22 11 23 24 11 23 24 6 7 6 7 10 14 10 14 5 30 5 30 9 13 4 30 3 7 3 7 2 8 2 8 3 6 32 33 34 2 6 2 6 5 13 5 13 5 13 4 14 4 14 3 23 24 3 23 24 3 23 24 27 28 29 27 28 29 179.9977 58.9006 -59.8466 63.0813 -175.9541 -59.9666 -149.5828 -24.1788 91.3914 14.1573 139.5613 -104.8685 149.8852 -30.1644 -13.5202 166.4301 -0.0172 179.9227 179.9905 -0.0697 -0.0096 -179.998 179.9828 -0.0056 -179.9689 -0.044 0.0317 -179.9804 -0.0388 -179.9938 -179.98 0.065 -0.0116 -179.9811 179.9326 -0.0368 -179.9498 0.0005 179.9825 63.2253 -63.2684 -0.0109 179.9596 -179.9265 0.044 -90.0813 90.0064 30.9253 -148.987 148.2317 -31.6806 0.0385 -179.8917 179.9558 0.0256 58.3351 -66.631 177.1457 -61.0865 173.9474 57.7241 -179.3204 55.7135 -60.5099 -126.7921 -6.6337 113.5736 53.1276 173.286 -66.5067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9850 LenP2D= 31048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00318 0.00451 0.00585 0.00841 0.01105 0.01367 0.01430 0.01630 0.01667 0.01737 0.01843 0.01878 0.01962 0.02162 0.02249 0.02386 0.02630 0.02703 0.02938 0.04000 0.04336 0.04902 0.05465 0.05576 0.06062 0.06657 0.06840 0.07342 0.07501 0.07786 0.09340 0.09909 0.10196 0.11079 0.11872 0.13337 0.13986 0.14464 0.15136 0.15801 0.15978 0.15992 0.16002 0.16007 0.16024 0.16034 0.16110 0.16275 0.16466 0.17386 0.19652 0.21986 0.22501 0.23045 0.23388 0.23821 0.24002 0.24511 0.24913 0.25128 0.25162 0.25592 0.25920 0.27445 0.30634 0.32254 0.33620 0.34116 0.34162 0.34178 0.34201 0.34223 0.34252 0.34270 0.34317 0.34370 0.34606 0.34661 0.35102 0.35915 0.36354 0.37986 0.39303 0.41282 0.44112 0.44888 0.45155 0.45237 0.45387 0.45667 0.45759 0.47749 0.48358 0.49097 0.51355 0.53044 0.55873 0.60609 0.62442 0.75279 0.88473 RFO step: Lambda=-1.97076344D-07. 1 2 3 0.00170794 0.00000166 0.00000000 0.00000139 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.62967 3.56535 2.40514 2.76044 2.60105 1.94815 2.65524 2.63401 1.92644 2.66929 2.53996 2.72590 2.65171 1.92920 2.49200 2.78106 2.62578 1.92240 1.92290 2.82132 2.08229 2.08580 2.65337 2.92116 2.08821 2.09050 2.08247 2.09938 2.83549 2.08341 2.09326 2.09230 2.05514 2.08415 2.10754 2.11305 1.73096 2.13594 2.11579 2.03105 1.88585 2.19075 2.20659 1.84308 2.23492 1.98665 2.06129 2.09202 2.03513 2.17029 2.07776 1.92039 1.87454 1.85129 1.91345 1.96385 1.93742 2.12692 1.92807 2.22815 2.01565 1.82160 1.88871 1.93644 1.90835 1.88779 1.99414 1.87416 1.90385 1.93355 1.87693 1.87803 1.82927 2.16073 2.29305 1.90076 1.95797 1.95490 1.88893 1.87510 1.88333 1.93850 2.15084 2.19383 2.00488 2.14610 2.13204 2.16410 2.11680 2.00229 1.89162 1.97895 1.99316 1.86099 1.85388 1.87682 3.00046 0.91868 -1.15418 1.09830 -3.05427 -1.04665 -1.96374 0.18808 2.21850 1.14625 -2.98512 -0.95469 -3.11150 0.01074 0.06026 -3.10069 -0.00129 -3.12644 3.14013 0.01498 0.00368 -3.13388 -3.13774 0.00790 3.13610 0.00356 -0.00439 3.13305 -0.02320 3.13758 -3.13640 0.02438 0.00667 -3.13536 3.11881 -0.02321 -3.05734 0.06351 -3.13221 1.08838 -1.06982 -0.00688 3.13514 3.13157 -0.00960 -1.80799 1.32290 0.24988 -2.90242 2.41496 -0.73734 -0.00137 3.12202 -3.13326 -0.00987 1.05805 -1.06135 -3.10926 -1.00991 -3.12930 1.10597 -3.09063 1.07316 -0.97475 -3.09998 -1.00938 1.11173 0.06280 2.15340 -2.00868 0.00008 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00004 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00006 0.00000 -0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00010 0.00001 -0.00006 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00005 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00017 -0.00012 0.00000 -0.00001 -0.00007 0.00004 -0.00006 0.00003 0.00001 -0.00011 -0.00003 0.00002 0.00002 0.00000 -0.00006 -0.00003 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00010 -0.00004 0.00001 -0.00001 0.00004 0.00003 -0.00005 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00006 -0.00006 0.00004 0.00000 0.00006 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1.92291 2.82120 2.08224 2.08577 2.65341 2.92117 2.08822 2.09049 2.08245 2.09940 2.83542 2.08341 2.09331 2.09227 2.05513 2.08415 2.10752 2.11306 1.73087 2.13607 2.11570 2.03102 1.88584 2.19082 2.20652 1.84316 2.23471 1.98671 2.06141 2.09204 2.03511 2.17032 2.07775 1.92034 1.87429 1.85099 1.91371 1.96401 1.93755 2.12694 1.92802 2.22818 2.01556 1.82170 1.88871 1.93646 1.90842 1.88768 1.99402 1.87412 1.90389 1.93363 1.87711 1.87790 1.82930 2.16068 2.29306 1.90079 1.95802 1.95489 1.88873 1.87528 1.88328 1.93844 2.15079 2.19395 2.00467 2.14639 2.13197 2.16398 2.11684 2.00237 1.89168 1.97889 1.99321 1.86103 1.85386 1.87676 3.00118 0.91925 -1.15348 1.09836 -3.05416 -1.04662 -1.96507 0.18674 2.21700 1.14518 -2.98620 -0.95594 -3.11163 0.01099 0.05988 -3.10069 -0.00129 -3.12627 3.14008 0.01510 0.00412 -3.13380 -3.13725 0.00801 3.13648 0.00424 -0.00507 3.13275 -0.02293 3.13746 -3.13498 0.02542 0.00677 -3.13492 3.11772 -0.02397 -3.05758 0.06367 -3.13193 1.08861 -1.06950 -0.00702 3.13467 3.13185 -0.00964 -1.80704 1.32348 0.25066 -2.90200 2.41621 -0.73645 -0.00178 3.12141 -3.13334 -0.01015 1.05799 -1.06132 -3.10922 -1.01005 -3.12936 1.10593 -3.09070 1.07317 -0.97472 -3.10305 -1.01265 1.10842 0.05994 2.15035 -2.01177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000025 0.006154 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.846994e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 14 15 18 18 18 9 11 17 12 16 25 13 15 26 10 15 16 17 31 16 18 17 35 36 10 19 20 13 12 21 22 23 24 14 27 28 29 30 32 33 34 1.9207 1.8867 1.2727 1.4608 1.3764 1.0309 1.4051 1.3939 1.0194 1.4125 1.3441 1.4425 1.4032 1.0209 1.3187 1.4717 1.3895 1.0173 1.0176 1.493 1.1019 1.1038 1.4041 1.5458 1.105 1.1062 1.102 1.1109 1.5005 1.1025 1.1077 1.1072 1.0875 1.1029 1.1153 1.1182 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 12 12 16 13 13 15 10 16 16 17 16 17 17 35 1 1 1 10 10 19 5 5 9 1 1 1 12 12 21 3 3 3 11 11 23 4 4 10 13 13 13 27 27 28 4 4 5 3 3 6 2 2 6 7 7 7 32 32 33 1 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 16 25 25 15 26 26 15 17 31 31 18 35 36 36 10 19 20 19 20 20 9 13 13 12 21 22 21 22 22 11 23 24 23 24 24 10 14 14 27 28 29 28 29 29 5 30 30 6 7 7 6 8 8 32 33 34 33 34 34 99.177 122.3805 121.2257 116.3708 108.0511 125.5208 126.4282 105.6007 128.0512 113.8269 118.103 119.8639 116.6042 124.3485 119.047 110.03 107.4031 106.0708 109.6325 112.5204 111.0057 121.8636 110.4702 127.6638 115.4884 104.3701 108.2151 110.9501 109.3405 108.1622 114.2561 107.3817 109.0824 110.7841 107.5404 107.6035 104.8093 123.8005 131.3819 108.9056 112.1834 112.0073 108.2277 107.4351 107.9069 111.0681 123.2342 125.6972 114.8713 122.9624 122.1566 123.9936 121.2837 114.7227 108.3817 113.3856 114.1994 106.627 106.2196 107.5341 -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 = -0.0001|-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 = 0.0001|-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|-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 = -0.0001|-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 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 9 9 9 16 16 16 25 25 25 12 12 25 25 15 15 26 26 13 13 26 26 15 15 10 10 17 17 31 31 16 16 31 31 18 18 16 16 16 35 35 36 36 1 1 19 19 20 20 5 5 9 9 1 1 1 21 21 21 22 22 22 4 4 4 10 10 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 10 10 15 15 16 16 16 16 17 17 17 17 16 16 18 18 18 17 17 17 17 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 10 19 20 12 21 22 11 23 24 11 23 24 6 7 6 7 10 14 10 14 5 30 5 30 9 13 4 30 3 7 3 7 2 8 2 8 3 6 32 33 34 2 6 2 6 5 13 5 13 5 13 4 14 4 14 3 23 24 3 23 24 3 23 24 27 28 29 27 28 171.914 52.6364 -66.1295 62.9278 -174.9967 -59.9688 -112.5139 10.7763 127.1109 65.6751 -171.0346 -54.7 -178.2756 0.6152 3.4528 -177.6564 -0.0739 -179.1319 179.916 0.858 0.2108 -179.5578 -179.779 0.4524 179.6855 0.2038 -0.2513 179.5104 -1.3295 179.7698 -179.7024 1.3969 0.3819 -179.6428 178.6946 -1.3301 -175.1725 3.6388 -179.4623 62.3598 -61.2959 -0.3939 179.63 179.426 -0.55 -103.5903 75.7963 14.3171 -166.2962 138.3668 -42.2465 -0.0784 178.8783 -179.5224 -0.5657 60.6215 -60.8107 -178.1474 -57.8634 -179.2957 63.3677 -177.0803 61.4874 -55.8492 -177.6157 -57.8332 63.6972 3.5981 123.3806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:14,18,12,11,9,15,13,10,17,16,8,7,3,4,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.2,17.1/rA:36SO1NNN2NN2NCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s1;s3s11;s4s10;s13;s4s5;s3s6s7;s2s6s8;s7;s9;s9;s11;s11;s12;s12;s3;s4;s14;s14;s14;s15;s6;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633344 0.000000 3.127767 2.766429 0.000000 4.593316 6.296593 6.562976 0.000000 3.496550 6.378413 6.099037 2.220695 0.000000 4.574598 2.347538 2.381670 6.570815 6.901913 0.000000 5.070367 4.266197 2.392626 7.237418 7.227556 2.305038 0.000000 5.531152 2.296882 4.260900 6.816662 7.569322 2.305390 4.584666 0.000000 1.806842 4.774026 3.768358 3.617524 2.467185 4.975607 4.974253 6.198891 0.000000 2.734087 5.290071 4.908690 2.150898 1.361278 5.585350 5.906910 6.392476 1.493598 0.000000 1.819311 4.100099 2.452380 6.166294 4.913213 4.635699 4.502524 6.110470 2.741567 4.125043 0.000000 2.781867 3.956014 1.444757 6.490689 5.600572 3.710434 3.069849 5.606741 3.156403 4.550666 1.523700 0.000000 3.595246 5.212609 5.239277 1.366442 2.266569 5.308703 5.884918 5.830741 2.564282 1.361382 5.041830 5.206140 0.000000 4.107713 4.665529 4.839397 2.488257 3.714968 4.321543 5.048545 4.786497 3.289306 2.601994 5.345034 5.139125 1.471140 0.000000 4.503113 6.880193 6.952844 1.367093 1.314485 7.375351 7.897143 7.754443 3.529887 2.107970 6.056070 6.638698 2.203771 3.614604 0.000000 4.128430 2.994067 1.387973 6.679018 6.627503 1.406583 1.295934 3.669245 4.397565 5.318064 3.739037 2.531430 5.330055 4.569464 7.305965 0.000000 4.364397 1.229132 2.903662 6.404307 6.786629 1.405834 3.647201 1.385576 5.131670 5.575044 4.760596 4.248685 5.269265 4.402684 7.182897 2.527996 0.000000 6.227830 4.934814 3.691408 7.686735 8.048431 2.621236 1.455950 4.541222 6.001690 6.697050 5.883082 4.496469 6.400959 5.303901 8.534747 2.361884 4.008052 0.000000 2.402186 5.703338 4.384375 4.222014 2.600713 5.879924 5.572598 7.237390 1.095306 2.125692 2.878742 3.442767 3.372835 4.246112 3.831916 5.125672 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5.912828 6.057000 7.010863 3.996468 5.072332 6.057137 3.951279 4.076108 0.000000 2.467441 5.725674 3.457101 6.545997 4.995384 5.711474 4.619221 7.581409 3.025041 4.378664 1.106247 2.178528 5.506112 5.984605 6.251750 4.454634 6.211353 6.039953 2.661453 3.353222 1.790802 0.000000 3.131472 4.781972 2.076055 6.397518 5.399634 3.960272 2.390568 6.156831 2.907928 4.336155 2.193826 1.101995 5.107682 5.118909 6.496756 2.538028 4.841073 3.791002 3.018374 2.300945 3.113008 2.535575 0.000000 3.857265 4.299911 2.104550 7.894700 6.750448 4.375722 3.705534 6.156168 4.306476 5.782729 2.158438 1.110946 6.616515 6.601942 7.917946 3.238104 4.785883 5.128087 4.257071 3.955149 2.527055 2.453408 1.785803 0.000000 3.823165 1.868747 1.030915 7.788952 7.288279 2.472085 3.260563 3.811583 4.858687 6.062452 2.942457 2.181281 6.428377 5.926684 8.192267 2.053744 2.434475 4.469104 5.341145 4.428178 2.814583 3.923102 3.019542 2.524246 0.000000 5.493980 9.415241 7.812511 1.019428 3.235065 7.931835 6.580720 9.593261 4.645911 3.214928 7.226724 7.709232 2.162857 2.862695 2.160930 7.290919 8.927731 6.547636 5.326110 4.997943 7.904050 7.507995 7.259915 8.772224 8.483886 0.000000 3.339880 5.739602 4.211806 3.442515 4.135528 4.053492 2.876249 5.913964 2.906809 2.786710 4.613717 4.534027 2.130474 1.102492 4.382317 3.455663 5.148504 3.007060 3.985617 2.509616 5.287414 5.296543 4.177201 5.627829 4.895542 3.899233 0.000000 4.901377 7.347261 5.939638 2.903826 4.401912 5.465520 4.245089 7.141876 4.097899 3.384694 6.299826 6.225664 2.175676 1.107706 4.145396 5.035995 6.601394 3.828778 5.072863 3.781870 7.019446 6.866444 5.719517 7.299918 6.640415 2.948148 1.790668 0.000000 4.127228 6.685930 5.616568 2.937483 4.372212 5.255470 4.588792 6.656714 4.021026 3.341679 5.765376 6.000244 2.173110 1.107200 4.151037 4.953859 6.109960 4.565791 5.082092 4.011445 6.258842 6.450392 5.795481 7.109883 6.112919 3.018112 1.781256 1.790838 0.000000 5.673001 10.526956 8.524552 2.187954 2.166833 9.300404 7.625019 11.191556 4.632779 3.255266 7.210657 7.978163 3.305235 4.691467 1.087532 8.345291 10.283873 7.951154 4.787627 5.354170 7.928318 7.113128 7.506705 8.898228 9.244612 2.596794 5.434568 5.034183 5.052144 0.000000 5.435068 3.249963 3.269137 7.401240 7.802273 1.020890 2.563393 2.491756 5.712639 6.390204 5.518600 4.550028 6.075334 4.919444 8.287995 2.076725 2.088270 2.386571 6.562882 4.884561 5.823028 6.481426 4.563699 5.219167 3.481611 7.778608 3.960200 5.102547 5.096374 9.360398 0.000000 5.390729 6.148559 4.466319 5.737791 6.061966 3.903980 2.099010 5.970124 4.436606 4.832607 5.735972 4.818078 4.577010 3.824359 6.485361 3.305752 5.305257 1.102883 5.124686 3.395540 6.580009 6.279424 4.053360 5.597481 5.332943 6.166131 3.114792 3.557284 4.670117 7.477297 3.480492 0.000000 6.028242 5.154863 4.092531 7.208415 7.512526 2.886870 2.170841 4.667751 5.549181 6.186317 6.040478 4.853474 5.948395 4.978798 8.008385 2.807035 4.179843 1.115260 6.245250 4.491770 6.689989 6.741647 4.347323 5.461162 4.746812 7.614908 4.092858 4.825714 5.580074 9.043035 2.320248 1.778781 0.000000 5.197719 5.144661 4.144728 5.809572 6.485154 2.834537 2.182945 4.586375 4.812820 5.126521 5.748661 4.949564 4.589409 3.392153 6.785158 2.813987 4.135492 1.118178 5.728362 3.916793 6.369822 6.540786 4.532503 5.828093 4.772363 6.108754 2.606753 3.244346 3.864535 7.814830 2.186143 1.776401 1.801537 0.000000 7.249311 2.512311 4.901698 10.050868 10.397820 3.268788 5.686071 1.017291 8.269999 9.037161 7.053910 6.340839 8.775950 7.645267 10.911791 4.587522 2.057094 5.878764 9.063717 7.697621 6.784819 8.116215 6.890532 6.681485 4.275372 10.388698 6.783205 8.037277 7.418168 11.962241 3.504374 6.978903 5.664742 5.590658 0.000000 7.082715 3.256470 4.815638 9.204080 9.773565 2.587267 4.821113 1.017556 7.743085 8.372390 7.114047 6.260487 7.947808 6.678441 10.179042 4.027863 2.135805 4.623173 8.616186 7.034102 7.109866 8.162947 6.542050 6.765672 4.538343 9.464705 5.850864 6.867597 6.542811 11.230870 2.301706 5.684951 4.328120 4.217640 1.753707 0.000000 0.6217065 0.1885633 0.1657605 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= 217 217 218 218 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9666 LenP2D= 30303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.41D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1192.12412190935 -1192.03682448028 0.087297429071 -1192.41489101639 -0.378066536109 -1192.44826650610 -0.033375489716 -1192.53183436207 -0.083567855970 -1192.53590495525 -0.004070593182 -1192.53659870708 -0.000693751827 -1192.53666747376 -0.000068766683 -1192.53668138204 -0.000013908276 -1192.53676653229 -0.000085150250 -1192.53676588319 0.000000649100 -1192.53676720124 -0.000001318046 -1192.53676735026 -0.000000149020 -1192.53676739518 -0.000000044924 -1192.53676739679 -0.000000001609 -1192.53676739701 -0.000000000224 -1192.53676739702 -0.000000000006 -1192.53676739701 0.000000000013 -1192.53676740 18 1.189178053497e+03 -5.802043528481e+03 1.919493900368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400086. IVT= 172286 IEndB= 172286 NGot= 2818572288 MDV= 2500867403 LenX= 2500867403 LenY= 2500816786 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20956540e-01 -3.04543816e+00 7.66433018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004694188 -0.012308177 -0.038473477 -0.016457439 0.030377847 -0.035845882 0.004888379 -0.015345614 0.000186577 -0.016905171 -0.021576663 -0.000522807 -0.019941491 0.023045484 -0.008018294 -0.004611749 -0.012671999 -0.033034388 -0.001821664 0.025425869 0.020145675 0.002630796 -0.014471541 0.000747909 -0.013043844 -0.008015397 0.026878895 0.040099900 0.047591900 0.000589595 0.009513790 0.008511624 0.003571529 0.014395470 0.012425113 0.011377997 0.015042834 -0.020841319 0.007512407 0.010665318 -0.003482640 0.001534797 -0.043602457 -0.014561950 -0.006916608 -0.003911968 0.004729951 -0.006695287 0.014185069 -0.022914177 0.024868550 -0.001876693 0.014140054 0.012496587 -0.003607705 0.004462754 0.001204800 0.007917772 -0.000518456 0.004037401 0.001513333 0.000503820 -0.006236325 -0.001789645 0.005641313 0.003820867 -0.002184495 -0.003489930 0.006072421 0.002084943 0.011134462 0.004319613 -0.002421639 -0.010685862 -0.006700692 -0.001160666 -0.006059396 0.000754678 0.005325875 0.001332269 0.004958963 -0.001310768 -0.005957279 0.001665317 0.006897618 -0.000753830 -0.003658041 -0.005418924 0.000220969 -0.000944045 0.004520435 0.004244503 0.010861792 0.001525103 0.000646862 0.005122479 0.008869968 -0.007838159 -0.004572325 -0.004886204 -0.013456038 0.000895722 -0.002094449 0.004279811 -0.003264078 0.001664554 -0.003766178 0.001257681 0.047591900 0.013734251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1192.57644114481 -1192.57648948451 -0.000048339700 -1192.57648826888 0.000001215632 -1192.57680160418 -0.000313335307 -1192.57680219757 -0.000000593384 -1192.57680205705 0.000000140514 -1192.57680240740 -0.000000350342 -1192.57680242189 -0.000000014496 -1192.57680242294 -0.000000001045 -1192.57680242300 -0.000000000068 -1192.57680242303 -0.000000000025 -1192.57680242304 -0.000000000013 -1192.57680242 12 1.187769297701e+03 -5.719953093645e+03 1.879576611125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400086. IVT= 172286 IEndB= 172286 NGot= 2818572288 MDV= 2500867403 LenX= 2500867403 LenY= 2500816786 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.047845 -18.749424 -14.050407 -14.044527 -14.039132 -13.999124 -13.971722 -13.963148 -10.053278 -10.001777 -9.939893 -9.931101 -9.921431 -9.920599 -9.909376 -9.909116 -9.900075 -9.897443 -7.648390 -5.671973 -5.667352 -5.657013 -0.979700 -0.921124 -0.900264 -0.857433 -0.819211 -0.795380 -0.789002 -0.716608 -0.697335 -0.660848 -0.634811 -0.615693 -0.601270 -0.586267 -0.550277 -0.538078 -0.532763 -0.513825 -0.496390 -0.483917 -0.472851 -0.468133 -0.420298 -0.414897 -0.407885 -0.404296 -0.391577 -0.384283 -0.380613 -0.376239 -0.368264 -0.361992 -0.356174 -0.351931 -0.343039 -0.341462 -0.332783 -0.324293 -0.316914 -0.295795 -0.254107 -0.245947 -0.235582 -0.231696 -0.228442 -0.201028 -0.195229 -0.182537 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2.942784 2.871688 2.950109 2.848240 2.556959 2.775007 2.761609 2.957109 2.634343 2.656630 2.727374 2.604845 2.747519 2.721656 2.780557 2.772157 2.720386 2.830431 2.991905 2.714212 3.281759 3.083548 3.719737 2.921309 3.482366 3.854619 4.018224 3.974526 5.045391 13.887803 13.842205 13.874216 29.712950 57.396346 57.410440 57.396812 57.398222 57.409050 57.393075 57.400044 57.385034 57.392350 57.385193 80.072798 80.073575 80.074217 80.072204 80.069881 80.070066 105.847166 495.178081 1.187769297701D+03 PT9404.800S 2017-07-16T03:33:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.257698 -0.259777 -0.366053 -0.370199 -0.033584 -0.494225 -0.084422 -0.670570 -0.797657 0.121248 -0.771409 -0.336461 0.237323 -0.778137 -0.306008 0.271933 0.290744 -0.743522 0.281102 0.248277 0.271195 0.270053 0.246700 0.235740 0.359984 0.302927 0.246965 0.212920 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.04784 -18.74942 -14.05041 -14.04453 -14.03913 -13.99912 -13.97172 -13.96315 -10.05328 -10.00178 -9.93989 -9.93110 -9.92143 -9.92060 -9.90938 -9.90912 -9.90008 -9.89744 -7.64839 -5.67197 -5.66735 -5.65701 -0.97970 -0.92112 -0.90026 -0.85743 -0.81921 -0.79538 -0.78900 -0.71661 -0.69734 -0.66085 -0.63481 -0.61569 -0.60127 -0.58627 -0.55028 -0.53808 -0.53276 -0.51383 -0.49639 -0.48392 -0.47285 -0.46813 -0.42030 -0.41490 -0.40788 -0.40430 -0.39158 -0.38428 -0.38061 -0.37624 -0.36826 -0.36199 -0.35617 -0.35193 -0.34304 -0.34146 -0.33278 -0.32429 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0.30253 0.48545 0.16246 0.49286 0.19463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.153170 -0.313956 -0.375807 -0.385773 -0.092933 -0.487377 -0.169671 -0.652105 -0.774626 0.146786 -0.660708 -0.349335 0.231042 -0.793172 -0.255726 0.350324 0.307890 -0.728589 0.271483 0.305405 0.250600 0.246544 0.272415 0.215243 0.355736 0.299606 0.288559 0.216910 0.233919 0.255400 0.323197 0.255024 0.209179 0.186744 0.352090 0.312513 0.00000 1.41464289e+00 -2.87901474e+00 7.49133493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5957 -7.3177 1.9041 8.3728 -99.9093 -93.1565 -121.2858 -0.0060 -3.3410 -3.7756 4.8746 11.6274 -16.5019 -0.0060 -3.3410 -3.7756 8.6265 -56.5963 -0.2004 42.0524 -185.2145 14.3647 -2.0026 -29.1497 -11.2133 33.8827 -5085.3791 -1382.4610 -1270.8586 125.1593 440.5866 139.7748 147.9960 693.1888 163.9251 -944.8470 -1189.0768 -430.4218 89.9990 124.8049 23.0800 0 -1192.5768024 3.57E-9 2.939E-5 3.6241351,8.6446591,-12.2687943,-0.0044891,-2.4839515,-2.8070956 C01 [X(C10H18N6O1S1)] 1.4146429 -2.8790147 0.7491335 @ 0.000013967 -0.000011428 -0.000072467 -0.000028958 0.000026359 0.000010591 0.000028297 -0.000010769 -0.000088619 0.000030006 -0.000019372 0.000003544 -0.000018385 -0.000027617 -0.000085697 0.000056085 -0.000014807 -0.000047829 0.000023996 -0.000038860 0.000018875 -0.000003087 -0.000010725 0.000014419 -0.000060995 0.000019873 0.000135589 0.000060399 -0.000029051 0.000084144 0.000011385 0.000019850 -0.000008279 -0.000012017 0.000013862 0.000007895 -0.000014535 0.000049247 -0.000050800 -0.000025629 -0.000031214 -0.000047693 -0.000007210 0.000032997 0.000035055 -0.000010639 0.000028517 0.000035595 -0.000017348 -0.000002822 0.000031242 -0.000012433 0.000036329 0.000013128 0.000012789 -0.000009831 -0.000024800 -0.000006232 -0.000004296 -0.000022662 0.000005610 0.000009750 0.000007619 -0.000011025 -0.000001498 -0.000011929 0.000016436 -0.000020479 -0.000014490 -0.000005314 -0.000015875 0.000015025 -0.000014510 0.000003546 0.000030598 0.000003442 0.000000811 -0.000001094 -0.000006465 0.000012295 0.000002611 0.000004877 0.000009742 0.000013092 -0.000010265 0.000002601 0.000022727 0.000004272 -0.000008931 0.000005341 -0.000028012 -0.000003587 -0.000002924 0.000009235 -0.000005797 -0.000006360 0.000007102 -0.000016404 0.000005798 0.000005782 -0.000007051 -0.000003073 0.000000014 0.000015445 -0.000002009 -0.000000637 0.000009192 -0.000002164 252.21159999999986 AuxInfo=1/0/N:14,18,12,11,9,15,13,10,17,16,8,7,3,4,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.2,17.1/rA:36SO1NNN2NN2NCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s1;s3s11;s4s10;s13;s4s5;s3s6s7;s2s6s8;s7;s9;s9;s11;s11;s12;s12;s3;s4;s14;s14;s14;s15;s6;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131743 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H18N6OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.21159999999986 0 1 AuxInfo=1/0/N:14,18,12,11,9,15,13,10,17,16,8,7,3,4,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.2,17.1/rA:36SO1NNN2NN2NCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s1;s3s11;s4s10;s13;s4s5;s3s6s7;s2s6s8;s7;s9;s9;s11;s11;s12;s12;s3;s4;s14;s14;s14;s15;s6;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20930.inp" -scrdir="/scratch/" chk=000131743-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131743 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 32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000079 0.088009 0.028705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.863691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.0303704375 224 516 224 72 72 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:14,18,12,11,9,15,13,10,17,16,8,7,3,4,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.2,17.1/rA:36SO1NNN2NN2NCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s1;s3s11;s4s10;s13;s4s5;s3s6s7;s2s6s8;s7;s9;s9;s11;s11;s12;s12;s3;s4;s14;s14;s14;s15;s6;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.262287 0.000000 3.346257 2.712819 0.000000 4.642904 8.865685 7.084035 0.000000 3.755384 8.724915 6.534555 2.257511 0.000000 4.846045 2.363466 2.376004 7.452834 7.602605 0.000000 3.923696 4.316008 2.368262 5.961408 5.836366 2.417565 0.000000 6.644579 2.321050 4.263796 9.251010 9.628338 2.351738 4.757637 0.000000 1.920739 6.415148 4.041956 3.689333 2.539834 5.356589 3.583461 7.498507 0.000000 2.807601 7.432933 5.289837 2.225836 1.412527 6.206789 4.489547 8.244449 1.492979 0.000000 1.886704 4.702796 2.525601 6.328213 5.121435 4.718071 3.910038 6.522341 2.899101 4.251949 0.000000 2.908483 4.038578 1.460764 6.855484 5.864022 3.756251 2.879047 5.724091 3.362091 4.800081 1.545811 0.000000 3.544073 7.523722 5.704507 1.405092 2.313863 6.081671 4.584414 7.958007 2.600439 1.404104 5.163471 5.552217 0.000000 3.876551 6.725383 5.270280 2.563481 3.788150 5.086875 3.938844 6.801257 3.308777 2.647353 5.393388 5.500713 1.500478 0.000000 4.704997 9.468921 7.462590 1.393857 1.344091 8.216575 6.550724 10.131093 3.623709 2.196129 6.265570 6.966580 2.265140 3.708571 0.000000 3.818679 3.005009 1.376419 6.672036 6.499636 1.442487 1.318708 3.742634 4.116107 5.140860 3.552113 2.486341 5.267597 4.556449 7.259257 0.000000 5.444715 1.272747 2.889989 8.463206 8.581111 1.403225 3.740344 1.389505 6.329140 7.215843 5.165623 4.347409 7.116353 6.130258 9.210772 2.558324 0.000000 5.097554 5.109179 3.707035 6.111056 6.431739 2.820911 1.471674 4.871907 4.540021 5.094494 5.343662 4.347751 4.836521 3.905206 6.909478 2.416099 4.216918 0.000000 2.483841 7.043307 4.523065 4.321036 2.628639 6.139017 4.272268 8.316954 1.101902 2.132755 2.950652 3.517282 3.458130 4.348497 3.912327 4.800325 7.076686 5.309090 0.000000 2.466026 5.944606 3.496555 4.131988 3.374946 4.605899 2.584208 6.859952 1.103759 2.170159 3.062986 2.983565 2.879315 3.166494 4.312503 3.325039 5.715990 3.511636 1.817806 0.000000 2.411560 4.376432 2.798804 7.047128 5.920991 4.927020 4.634900 6.399680 3.856531 5.090313 1.105035 2.198218 5.912828 6.057001 7.010864 3.996468 5.072332 6.057137 3.951279 4.076108 0.000000 2.467441 5.725675 3.457101 6.545997 4.995384 5.711474 4.619221 7.581408 3.025041 4.378665 1.106247 2.178528 5.506113 5.984606 6.251751 4.454634 6.211354 6.039954 2.661453 3.353222 1.790803 0.000000 3.131472 4.781972 2.076055 6.397519 5.399635 3.960272 2.390569 6.156831 2.907929 4.336155 2.193826 1.101994 5.107683 5.118910 6.496756 2.538028 4.841073 3.791002 3.018375 2.300946 3.113008 2.535575 0.000000 3.857265 4.299911 2.104550 7.894700 6.750448 4.375722 3.705534 6.156168 4.306475 5.782729 2.158438 1.110946 6.616515 6.601942 7.917945 3.238105 4.785883 5.128087 4.257071 3.955149 2.527055 2.453408 1.785802 0.000000 3.823165 1.868747 1.030915 7.788952 7.288279 2.472084 3.260563 3.811582 4.858687 6.062452 2.942458 2.181282 6.428377 5.926684 8.192267 2.053744 2.434475 4.469104 5.341145 4.428178 2.814583 3.923102 3.019541 2.524246 0.000000 5.493980 9.415241 7.812511 1.019429 3.235065 7.931835 6.580720 9.593261 4.645911 3.214928 7.226724 7.709232 2.162856 2.862695 2.160931 7.290919 8.927732 6.547636 5.326110 4.997942 7.904050 7.507995 7.259916 8.772223 8.483886 0.000000 3.339880 5.739603 4.211806 3.442515 4.135528 4.053492 2.876248 5.913964 2.906809 2.786709 4.613717 4.534027 2.130473 1.102492 4.382317 3.455663 5.148505 3.007060 3.985617 2.509615 5.287415 5.296543 4.177202 5.627828 4.895542 3.899233 0.000000 4.901377 7.347261 5.939637 2.903827 4.401912 5.465520 4.245088 7.141876 4.097898 3.384693 6.299826 6.225663 2.175676 1.107705 4.145396 5.035994 6.601394 3.828777 5.072863 3.781869 7.019446 6.866445 5.719517 7.299917 6.640414 2.948149 1.790668 0.000000 4.127228 6.685931 5.616568 2.937483 4.372211 5.255471 4.588792 6.656714 4.021026 3.341679 5.765377 6.000244 2.173109 1.107200 4.151037 4.953859 6.109960 4.565791 5.082092 4.011444 6.258842 6.450393 5.795482 7.109883 6.112919 3.018111 1.781257 1.790838 0.000000 5.673001 10.526956 8.524552 2.187954 2.166833 9.300404 7.625018 11.191555 4.632779 3.255266 7.210656 7.978162 3.305234 4.691467 1.087532 8.345290 10.283873 7.951153 4.787626 5.354169 7.928318 7.113128 7.506706 8.898227 9.244611 2.596793 5.434567 5.034182 5.052144 0.000000 5.435068 3.249963 3.269137 7.401240 7.802272 1.020889 2.563393 2.491757 5.712639 6.390203 5.518600 4.550028 6.075334 4.919444 8.287995 2.076724 2.088270 2.386570 6.562882 4.884561 5.823027 6.481426 4.563698 5.219167 3.481610 7.778608 3.960200 5.102546 5.096374 9.360397 0.000000 5.390729 6.148559 4.466319 5.737792 6.061966 3.903980 2.099009 5.970124 4.436606 4.832607 5.735972 4.818077 4.577011 3.824359 6.485362 3.305751 5.305257 1.102883 5.124686 3.395540 6.580009 6.279424 4.053359 5.597480 5.332942 6.166131 3.114792 3.557284 4.670118 7.477297 3.480492 0.000000 6.028242 5.154864 4.092532 7.208414 7.512526 2.886871 2.170841 4.667752 5.549181 6.186317 6.040479 4.853474 5.948396 4.978798 8.008385 2.807035 4.179844 1.115260 6.245250 4.491770 6.689990 6.741647 4.347324 5.461162 4.746812 7.614908 4.092858 4.825713 5.580074 9.043035 2.320249 1.778780 0.000000 5.197719 5.144661 4.144728 5.809571 6.485153 2.834538 2.182945 4.586375 4.812819 5.126520 5.748661 4.949564 4.589409 3.392152 6.785158 2.813987 4.135493 1.118177 5.728363 3.916792 6.369822 6.540786 4.532503 5.828093 4.772363 6.108753 2.606753 3.244346 3.864535 7.814829 2.186143 1.776400 1.801537 0.000000 7.249311 2.512311 4.901698 10.050868 10.397820 3.268788 5.686071 1.017291 8.269999 9.037161 7.053910 6.340839 8.775950 7.645267 10.911791 4.587522 2.057094 5.878764 9.063717 7.697621 6.784818 8.116215 6.890532 6.681485 4.275372 10.388698 6.783206 8.037277 7.418169 11.962241 3.504373 6.978902 5.664742 5.590658 0.000000 7.082715 3.256470 4.815638 9.204081 9.773565 2.587267 4.821113 1.017557 7.743085 8.372390 7.114048 6.260487 7.947808 6.678441 10.179042 4.027863 2.135805 4.623172 8.616186 7.034102 7.109866 8.162947 6.542050 6.765672 4.538343 9.464705 5.850865 6.867597 6.542811 11.230869 2.301707 5.684951 4.328120 4.217641 1.753707 0.000000 C10H18N6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:14,18,12,11,9,15,13,10,17,16,8,7,3,4,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.2,17.1/rA:36SO1NNN2NN2NCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s1;s3s11;s4s10;s13;s4s5;s3s6s7;s2s6s8;s7;s9;s9;s11;s11;s12;s12;s3;s4;s14;s14;s14;s15;s6;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6217065 0.1885633 0.1657605 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= 11026 NPrTT= 55046 LenC2= 9666 LenP2D= 30303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.41D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1192.18423621430 -1192.04034689954 0.143889314761 -1192.45008287776 -0.409735978224 -1192.45600847134 -0.005925593575 -1192.56066500923 -0.104656537896 -1192.57466512740 -0.014000118163 -1192.57653908278 -0.001873955382 -1192.57669058079 -0.000151498013 -1192.57671818079 -0.000027600000 -1192.57676166266 -0.000043481867 -1192.57675962688 0.000002035779 -1192.57676240927 -0.000002782394 -1192.57676238242 0.000000026852 -1192.57676243191 -0.000000049485 -1192.57676243499 -0.000000003082 -1192.57676243532 -0.000000000335 -1192.57676243532 0.000000000002 -1192.57676243534 -0.000000000022 -1192.57676244 18 1.187769515126e+03 -5.719953428086e+03 1.879576780086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238446. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.95D+02 6.82D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D+02 2.32D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.93D-01 5.22D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D-04 1.17D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.73D-08 1.12D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.42D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.27D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.694 9.784 185.901 -14.909 2.693 125.259 316.363 32.060 354.241 -40.927 -1.607 228.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2560.200S 2017-07-16T03:45:38.000+02:00 -88.04779 -18.74943 -14.05041 -14.04453 -14.03914 -13.99916 -13.97172 -13.96317 -10.05328 -10.00180 -9.93989 -9.93110 -9.92143 -9.92061 -9.90934 -9.90911 -9.90006 -9.89746 -7.64834 -5.67193 -5.66731 -5.65697 -0.97970 -0.92113 -0.90027 -0.85744 -0.81922 -0.79539 -0.78900 -0.71660 -0.69733 -0.66085 -0.63482 -0.61570 -0.60127 -0.58627 -0.55028 -0.53808 -0.53277 -0.51382 -0.49640 -0.48392 -0.47285 -0.46814 -0.42030 -0.41490 -0.40789 -0.40430 -0.39158 -0.38429 -0.38061 -0.37624 -0.36827 -0.36199 -0.35618 -0.35193 -0.34304 -0.34146 -0.33278 -0.32429 -0.31692 -0.29578 -0.25409 -0.24595 -0.23559 -0.23170 -0.22844 -0.20103 -0.19524 -0.18254 -0.17352 -0.16162 -0.02974 -0.00849 0.01010 0.01750 0.03146 0.03539 0.05418 0.06255 0.07481 0.07765 0.08903 0.09524 0.11587 0.11740 0.12756 0.13093 0.13205 0.14038 0.14392 0.14959 0.15730 0.16538 0.16986 0.17177 0.17919 0.18553 0.19069 0.19790 0.20414 0.20700 0.22204 0.22361 0.23842 0.24543 0.24803 0.26399 0.26511 0.27017 0.27363 0.28536 0.28782 0.29339 0.29645 0.30151 0.30849 0.32007 0.32324 0.33006 0.34639 0.35053 0.35631 0.36660 0.36924 0.38246 0.38578 0.39635 0.40157 0.41213 0.41891 0.43660 0.44597 0.44843 0.46356 0.47156 0.47919 0.47978 0.49147 0.49581 0.50288 0.51280 0.54751 0.55163 0.55612 0.57030 0.57981 0.59675 0.60870 0.61145 0.63144 0.65049 0.66000 0.66721 0.69300 0.71551 0.72653 0.74186 0.75258 0.76151 0.77617 0.79364 0.80557 0.80982 0.82381 0.83188 0.84693 0.87590 0.89605 0.91222 0.92930 0.93465 0.96084 0.97377 0.98640 0.99452 1.00609 1.03790 1.05300 1.07416 1.07673 1.08920 1.10274 1.10872 1.11514 1.12621 1.13564 1.16672 1.20317 1.20942 1.22840 1.27657 1.28218 1.32860 1.33602 1.35280 1.37301 1.40405 1.48757 1.50330 1.54649 1.65741 5.19015 5.20541 5.28463 7.43950 22.33444 22.41041 22.41526 22.48621 22.52947 22.55669 22.62094 22.64060 22.67806 22.71812 31.42035 31.45200 31.45424 31.52976 31.56650 31.58774 41.52656 191.67614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.153180 -0.313946 -0.375827 -0.385798 -0.092901 -0.487375 -0.169569 -0.652068 -0.774405 0.146707 -0.660658 -0.349181 0.231020 -0.793161 -0.255707 0.350021 0.307817 -0.728480 0.271448 0.305351 0.250535 0.246463 0.272397 0.215245 0.355780 0.299607 0.288532 0.216949 0.233946 0.255378 0.323186 0.255013 0.209169 0.186736 0.352086 0.312508 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 S O N N N N N N C C C C C C C C C C 0.153180 -0.313946 -0.020047 -0.086190 -0.092901 -0.164188 -0.169569 0.012526 -0.197606 0.146707 -0.163660 0.138461 0.231020 -0.053734 -0.000329 0.350021 0.307817 -0.077562 0.00000 1.33860841e+00 -3.00474254e+00 -1.86600999e-01 2.08694494e+02 9.78402676e+00 1.85901013e+02 -1.49085139e+01 2.69268505e+00 1.25258907e+02 -9.7941 -5.3018 -0.0012 -0.0010 0.0013 4.4492 16.2482 21.3788 36.2622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 14.8638 20.7976 36.1884 49.5714 65.8113 70.1247 76.3433 105.4195 111.0988 115.3918 135.6050 171.2877 177.0066 207.9646 220.9354 226.0506 255.6232 283.4590 304.1326 313.6197 320.2669 364.8654 394.9628 454.1577 493.0104 513.5533 567.6183 597.3775 611.2575 618.8483 632.2792 640.5132 650.4478 676.5138 679.0794 696.1105 723.5197 743.0186 746.6014 768.0356 795.1696 862.8578 895.4272 917.9150 947.3098 975.9779 977.2642 1021.6549 1047.1951 1047.9151 1055.2250 1069.4678 1071.0227 1098.2809 1116.8327 1156.0010 1183.6336 1209.2376 1232.0592 1235.5907 1260.1472 1280.1914 1286.7756 1303.4101 1321.8272 1333.7360 1359.1372 1399.8434 1407.9152 1420.0599 1425.4357 1444.0963 1447.6881 1458.1957 1465.2094 1472.3449 1484.1794 1487.3674 1493.9247 1552.0605 1592.1001 1608.2619 1651.9228 1672.3060 2861.5353 2929.8950 2957.8817 2963.5606 3000.7509 3003.3605 3035.2414 3062.8492 3065.5543 3083.9891 3090.0874 3094.0586 3234.8159 3375.2765 3539.6623 3549.2179 3581.1420 3695.4635 4.9571 5.0945 5.5976 4.1118 4.2282 5.5576 4.9332 1.6893 2.4717 1.5080 1.6194 3.4407 3.2251 3.2159 3.4438 3.2909 2.5111 2.6896 1.7383 2.4763 4.9578 4.3638 2.6372 3.6009 3.0438 1.1608 1.2004 3.5979 4.9330 2.7531 3.3088 5.0070 1.4442 7.3453 5.4855 2.1624 4.8015 1.9068 3.7330 1.5049 3.0521 2.3107 1.6710 6.2403 2.2608 3.5498 1.7593 2.5574 1.7936 1.5368 1.8552 1.6123 1.3780 1.6992 1.6837 3.2940 1.7262 1.3853 1.2899 1.6774 1.2660 1.9989 3.7201 1.2915 2.2509 2.4156 1.2829 4.1515 1.3336 1.3272 1.0939 1.5520 1.6716 1.1321 1.0921 1.0795 1.2880 1.3318 1.1418 1.8918 5.8729 1.2613 3.2016 4.1156 1.0452 1.0934 1.0686 1.0380 1.0595 1.0603 1.0986 1.0898 1.1007 1.0970 1.0970 1.1063 1.0983 1.0814 1.0552 1.0662 1.0817 1.1044 0.0006 0.0013 0.0043 0.0060 0.0108 0.0161 0.0169 0.0111 0.0180 0.0118 0.0175 0.0595 0.0595 0.0819 0.0990 0.0991 0.0967 0.1273 0.0947 0.1435 0.2996 0.3423 0.2424 0.4376 0.4359 0.1804 0.2279 0.7565 1.0860 0.6212 0.7794 1.2103 0.3600 1.9807 1.4904 0.6174 1.4809 0.6202 1.2260 0.5230 1.1370 1.0136 0.7894 3.0979 1.1953 1.9922 0.9899 1.5727 1.1589 0.9943 1.2171 1.0865 0.9313 1.2076 1.2373 2.5935 1.4249 1.1935 1.1537 1.5088 1.1845 1.9302 3.6292 1.2927 2.3172 2.5317 1.3963 4.7931 1.5575 1.5769 1.3096 1.9069 2.0641 1.4182 1.3814 1.3787 1.6716 1.7358 1.5014 2.6850 8.7709 1.9221 5.1475 6.7813 5.0424 5.5299 5.5084 5.3714 5.6209 5.6349 5.9629 6.0232 6.0943 6.1471 6.1714 6.2400 6.7711 7.2584 7.7891 7.9135 8.1731 8.8865 0.5593 0.4755 7.9059 3.3881 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