Gaussian 09 GINC-KIMIK2020 CBGUSER 000003514 EM64L-G09RevD.01 12-Apr-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 320.19459999999987 0 1 AuxInfo=1/0/N:13,15,21,18,16,14,17,22,19,20,10,11,9,12,2,6,7,3,4,5,8,1/CRV:7.3,8.3,9.3,10.3,14.2,15.1,17.1,18.1,20.1,21.1/rA:38SO1O1OO1OO1O1NNNN2CCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;;s9;s13;s10s13;s2s9s15;s1s14;s3s11s14;s4s5s16;s11;s6s7s21;s13;s13;s14;s15;s15;s16;s9;s18;s18;s10;s10;s11;s21;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21645.inp" -scrdir="/scratch/" chk=000003514.chk nprocshared=4 mem=7GB #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 000003514 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 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 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 R37 1 1 2 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 13 13 13 13 14 14 14 15 15 15 16 16 18 18 21 21 21 12 18 17 19 20 37 20 22 38 22 12 14 17 29 16 32 33 19 21 34 15 16 23 24 18 19 25 17 26 27 20 28 30 31 22 35 36 1.7103 1.8227 1.2279 1.2294 1.3586 0.9811 1.2247 1.3534 0.981 1.2249 1.2351 1.4446 1.3873 1.0163 1.4649 1.0195 1.0193 1.3876 1.4443 1.0153 1.5301 1.5328 1.0982 1.0987 1.5308 1.5273 1.0981 1.5193 1.0964 1.0956 1.5181 1.0957 1.0974 1.0962 1.507 1.0939 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 12 20 22 14 14 17 16 16 32 19 19 21 1 15 15 15 16 16 23 9 9 9 18 18 19 13 13 13 17 17 26 10 10 10 13 13 20 2 2 9 1 1 1 14 14 30 3 3 11 4 4 5 11 11 11 22 22 35 6 6 7 1 4 6 9 9 9 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 18 37 38 17 29 29 32 33 33 21 34 34 8 16 23 24 23 24 24 18 19 25 19 25 25 17 26 27 26 27 27 13 20 28 20 28 28 9 15 15 14 30 31 30 31 31 11 14 14 5 16 16 22 35 36 35 36 36 7 21 21 91.1716 111.8737 112.0079 122.8239 118.1299 119.0315 109.564 109.5597 106.0892 122.6392 119.7545 117.5945 110.5138 112.8496 109.1436 108.7131 109.3908 110.0826 106.4544 112.0851 108.9557 107.393 113.4441 107.9367 106.7074 112.4169 109.9805 110.5837 108.2304 107.2678 108.2216 109.5181 106.6522 108.6848 111.3069 111.1067 109.4389 125.1805 123.259 111.5592 113.7672 108.5057 108.5375 108.8298 109.7621 107.2312 124.7677 123.0003 112.2216 122.6568 112.2607 125.0706 112.9166 109.3135 107.2229 108.5916 108.5963 110.184 123.2011 113.5734 123.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 12 12 12 37 37 38 38 17 17 17 29 29 29 14 14 29 29 32 32 32 33 33 33 21 21 34 34 19 19 19 34 34 34 16 16 16 23 23 23 24 24 24 15 15 15 23 23 23 24 24 24 9 9 9 19 19 19 25 25 25 9 9 18 18 25 25 13 13 26 26 27 27 10 10 13 13 28 28 11 11 35 35 36 36 1 1 1 1 4 4 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 12 18 18 18 20 20 22 22 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 8 14 30 31 5 16 7 21 18 19 25 18 19 25 2 15 2 15 13 20 28 13 20 28 3 14 3 14 22 35 36 22 35 36 17 26 27 17 26 27 17 26 27 10 20 28 10 20 28 10 20 28 1 30 31 1 30 31 1 30 31 3 11 3 11 3 11 2 9 2 9 2 9 4 5 4 5 4 5 6 7 6 7 6 7 -179.9959 -179.9979 58.7173 -57.4957 0.3276 179.1336 0.0563 179.9785 -88.2976 145.3081 30.0864 90.2902 -36.1041 -151.3258 0.0028 -179.5982 -178.5729 1.8261 175.0444 -64.3972 53.4976 59.0434 179.6018 -62.5034 -0.004 178.8547 -178.7204 0.1382 89.9995 -30.994 -150.4277 -91.2578 147.7486 28.315 177.0157 56.3472 -63.1219 55.1691 -65.4994 175.0315 -60.5624 178.7691 59.3 179.9753 62.2915 -59.9477 -58.3176 -176.0013 61.7594 58.3241 -59.3597 178.4011 -64.8558 56.2482 173.3183 59.0659 -179.8302 -62.7601 177.0829 -61.8132 55.2569 5.9381 -172.9439 -119.6713 61.4467 121.6018 -57.2802 0.3941 -179.9959 122.0648 -58.3252 -121.3748 58.2352 148.0413 -33.1869 -92.5542 86.2176 30.644 -150.5842 0.5656 -179.5123 121.9685 -58.1094 -118.2123 61.7099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11156 LenP2D= 34159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.46D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00183 0.00290 0.00324 0.00368 0.00402 0.00517 0.00578 0.00610 0.00775 0.01027 0.01054 0.01370 0.01442 0.01885 0.02027 0.02241 0.02310 0.02883 0.03256 0.03432 0.03703 0.03903 0.04052 0.04157 0.04475 0.04758 0.04818 0.05064 0.05319 0.05418 0.05438 0.05625 0.05819 0.06468 0.06745 0.06912 0.08705 0.09174 0.10365 0.11098 0.12046 0.12552 0.12854 0.13883 0.14205 0.15736 0.15971 0.16045 0.16090 0.16122 0.16493 0.17926 0.18617 0.19500 0.19776 0.20964 0.21757 0.22127 0.22353 0.22731 0.23308 0.23955 0.24664 0.24854 0.25069 0.25290 0.25622 0.25809 0.26748 0.27146 0.27876 0.29497 0.29809 0.30090 0.30495 0.32196 0.32829 0.33390 0.33809 0.33869 0.33949 0.34005 0.34063 0.34126 0.34210 0.34391 0.34461 0.35871 0.37179 0.38544 0.39655 0.41681 0.44436 0.44947 0.45020 0.45505 0.46394 0.48685 0.50316 0.51153 0.51280 0.53340 0.85556 0.90397 0.91026 0.91848 0.93190 RFO step: Lambda=-1.48686513D-07. 1 2 0.00104014 0.00000079 0.00000059 0.00000031 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 R37 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 A61 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.81010 3.53938 2.41007 2.40426 2.64659 1.88221 2.36384 2.65326 1.87883 2.35202 2.32248 2.76304 2.60839 1.94195 2.75806 1.92970 1.92458 2.59016 2.76812 1.93268 2.91920 2.94504 2.08962 2.08818 2.93245 2.92505 2.10119 2.88975 2.09809 2.08380 2.89051 2.12181 2.08086 2.09187 2.86947 2.09254 2.09195 1.56334 1.89804 1.92506 2.12036 2.01222 2.14100 2.02819 2.03242 2.03437 2.10225 2.13278 2.04520 2.06246 2.00860 1.87884 1.94047 1.86447 1.90577 1.85796 1.96317 1.86315 1.89691 1.98519 1.84400 1.91006 1.94125 1.89904 1.94228 1.86884 1.94725 1.86125 1.92835 1.87317 1.98593 1.99059 1.86266 1.82347 2.11529 2.14642 2.02121 1.98553 1.89339 1.84272 1.88870 1.95078 1.90061 2.13395 2.12107 2.02815 2.12177 1.96773 2.19314 1.97178 1.93493 1.93545 1.88850 1.88825 1.83928 2.14678 1.95195 2.18446 3.12592 -1.87868 2.30169 0.26669 0.00586 -3.10229 0.01708 -3.12426 -1.21315 2.88098 0.82241 2.07316 -0.11590 -2.17448 0.04074 -3.12469 3.02682 -0.13861 -2.57571 -0.39560 1.61268 1.20688 -2.89619 -0.88791 0.02395 -3.12276 3.08072 -0.06600 3.09763 0.97448 -1.06235 0.03671 -2.08643 2.15992 2.83911 0.78461 -1.26122 0.76271 -1.29180 2.94556 -1.26597 2.96271 0.91688 -2.83427 1.33727 -0.66691 -0.74988 -2.86153 1.41747 1.25280 -0.85884 -2.86302 -1.16796 0.93749 3.03022 0.95295 3.05840 -1.13206 3.04830 -1.12944 0.96329 -0.00260 -3.13910 -2.17824 0.96843 2.04733 -1.08918 -0.71623 2.44967 1.35649 -1.76080 -2.89629 0.26961 -3.00906 0.16760 -0.86699 2.30967 1.16014 -1.94638 0.00126 -3.14007 2.15037 -0.99096 -2.14834 0.99351 -0.00006 0.00000 0.00007 0.00003 0.00008 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00006 -0.00001 -0.00006 0.00001 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 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0.00010 -0.00001 -0.00007 0.00017 0.00000 -0.00004 0.00000 -0.00004 -0.00010 0.00000 0.00008 0.00004 0.00006 0.00001 -0.00001 0.00001 0.00003 0.00018 -0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00008 -0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00007 0.00004 -0.00011 0.00014 -0.00005 -0.00002 0.00012 0.00006 -0.00012 -0.00001 0.00006 -0.00001 0.00002 0.00014 -0.00014 0.00011 -0.00009 -0.00018 0.00015 0.00002 -0.00005 0.00006 0.00007 0.00005 -0.00016 -0.00009 -0.00003 0.00007 -0.00003 0.00011 -0.00004 -0.00026 0.00010 0.00007 -0.00002 -0.00001 0.00013 0.00007 -0.00003 -0.00003 0.00007 -0.00005 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00012 0.00012 0.00013 -0.00012 -0.00003 0.00011 -0.00010 0.00001 -0.00001 -0.00003 0.00004 0.00014 -0.00018 -0.00020 -0.00014 0.00002 0.00012 -0.00004 -0.00019 0.00063 0.00057 0.00075 0.00009 0.00003 0.00021 -0.00025 0.00002 0.00033 0.00060 0.00019 0.00007 0.00034 0.00014 0.00002 0.00029 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0.00052 0.00023 0.00073 -0.00027 -0.00041 0.00008 -0.00006 -0.00036 -0.00046 -0.00032 -0.00131 -0.00141 -0.00128 -0.00114 -0.00088 0.00102 0.00128 0.00092 0.00076 0.00098 -0.00113 -0.00129 -0.00107 -0.00031 -0.00022 -0.00019 -0.00020 -0.00011 -0.00008 -0.00032 -0.00023 -0.00020 -0.00097 -0.00070 -0.00097 -0.00115 -0.00088 -0.00114 -0.00115 -0.00089 -0.00115 0.00012 0.00012 0.00005 0.00029 0.00028 0.00021 -0.00010 -0.00011 -0.00018 -0.00011 -0.00037 -0.00040 -0.00066 -0.00028 -0.00054 -0.00010 0.00004 -0.00020 -0.00006 -0.00027 -0.00013 -0.00140 -0.00133 -0.00177 -0.00170 -0.00153 -0.00146 0.00153 0.00138 0.00171 0.00156 0.00162 0.00146 3.80952 3.53945 2.41013 2.40430 2.64683 1.88219 2.36373 2.65352 1.87886 2.35198 2.32260 2.76301 2.60824 1.94197 2.75807 1.92970 1.92459 2.59019 2.76814 1.93268 2.91920 2.94520 2.08962 2.08817 2.93232 2.92517 2.10123 2.88987 2.09813 2.08379 2.89028 2.12176 2.08086 2.09188 2.86944 2.09253 2.09199 1.56327 1.89794 1.92489 2.12061 2.01211 2.14091 2.02851 2.03256 2.03451 2.10225 2.13279 2.04535 2.06257 2.00882 1.87864 1.94062 1.86439 1.90554 1.85809 1.96335 1.86307 1.89699 1.98537 1.84404 1.90964 1.94114 1.89902 1.94243 1.86884 1.94732 1.86117 1.92806 1.87306 1.98603 1.99072 1.86274 1.82359 2.11540 2.14637 2.02116 1.98557 1.89334 1.84275 1.88875 1.95079 1.90052 2.13390 2.12109 2.02819 2.12188 1.96749 2.19328 1.97207 1.93494 1.93522 1.88845 1.88827 1.83921 2.14676 1.95194 2.18449 3.12514 -1.87887 2.30145 0.26657 0.00602 -3.10207 0.01707 -3.12442 -1.21231 2.88154 0.82346 2.07367 -0.11567 -2.17374 0.04047 -3.12510 3.02689 -0.13867 -2.57606 -0.39605 1.61236 1.20557 -2.89760 -0.88919 0.02281 -3.12365 3.08174 -0.06471 3.09855 0.97525 -1.06137 0.03558 -2.08772 2.15885 2.83881 0.78439 -1.26141 0.76251 -1.29191 2.94548 -1.26629 2.96249 0.91669 -2.83524 1.33657 -0.66788 -0.75103 -2.86241 1.41633 1.25165 -0.85973 -2.86418 -1.16784 0.93761 3.03027 0.95324 3.05868 -1.13184 3.04819 -1.12955 0.96311 -0.00271 -3.13948 -2.17865 0.96777 2.04704 -1.08972 -0.71633 2.44971 1.35629 -1.76086 -2.89656 0.26948 -3.01046 0.16627 -0.86876 2.30797 1.15861 -1.94784 0.00280 -3.13869 2.15209 -0.98940 -2.14672 0.99498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000019 0.004303 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.901205e-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 R37 1 1 2 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 13 13 13 13 14 14 14 15 15 15 16 16 18 18 21 21 21 12 18 17 19 20 37 20 22 38 22 12 14 17 29 16 32 33 19 21 34 15 16 23 24 18 19 25 17 26 27 20 28 30 31 22 35 36 2.0162 1.873 1.2754 1.2723 1.4005 0.996 1.2509 1.404 0.9942 1.2446 1.229 1.4621 1.3803 1.0276 1.4595 1.0212 1.0184 1.3707 1.4648 1.0227 1.5448 1.5584 1.1058 1.105 1.5518 1.5479 1.1119 1.5292 1.1103 1.1027 1.5296 1.1228 1.1011 1.107 1.5185 1.1073 1.107 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 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 A61 12 20 22 14 14 17 16 16 32 19 19 21 1 15 15 15 16 16 23 9 9 9 18 18 19 13 13 13 17 17 26 10 10 10 13 13 20 2 2 9 1 1 1 14 14 30 3 3 11 4 4 5 11 11 11 22 22 35 6 6 7 1 4 6 9 9 9 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 18 37 38 17 29 29 32 33 33 21 34 34 8 16 23 24 23 24 24 18 19 25 19 25 25 17 26 27 26 27 27 13 20 28 20 28 28 9 15 15 14 30 31 30 31 31 11 14 14 5 16 16 22 35 36 35 36 36 7 21 21 89.573 108.7496 110.2977 121.4876 115.292 122.6702 116.2069 116.4491 116.5606 120.4503 122.1995 117.1811 118.1703 115.0842 107.6496 111.1806 106.8263 109.1926 106.4535 112.4812 106.7507 108.685 113.7432 105.6533 109.4386 111.2255 108.8072 111.2844 107.0769 111.5691 106.642 110.4864 107.3246 113.7852 114.0522 106.7226 104.477 121.1974 122.981 115.8066 113.7627 108.4834 105.5799 108.2143 111.7714 108.8967 122.2664 121.5284 116.2044 121.5685 112.7427 125.6578 112.9749 110.8632 110.8931 108.2028 108.1889 105.3831 123.0012 111.8383 125.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 18 12 12 12 37 37 38 38 17 17 17 29 29 29 14 14 29 29 32 32 32 33 33 33 21 21 34 34 19 19 19 34 34 34 16 16 16 23 23 23 24 24 24 15 15 15 23 23 23 24 24 24 9 9 9 19 19 19 25 25 25 9 9 18 18 25 25 13 13 26 26 27 27 10 10 13 13 28 28 11 11 35 35 36 1 1 1 1 4 4 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 12 18 18 18 20 20 22 22 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 8 14 30 31 5 16 7 21 18 19 25 18 19 25 2 15 2 15 13 20 28 13 20 28 3 14 3 14 22 35 36 22 35 36 17 26 27 17 26 27 17 26 27 10 20 28 10 20 28 10 20 28 1 30 31 1 30 31 1 30 31 3 11 3 11 3 11 2 9 2 9 2 9 4 5 4 5 4 5 6 7 6 7 6 179.1018 -107.6405 131.8771 15.2804 0.3355 -177.7483 0.9785 -179.0071 -69.5082 165.0682 47.1204 118.7831 -6.6405 -124.5883 2.3341 -179.0315 173.4238 -7.9418 -147.5772 -22.666 92.4 69.1493 -165.9395 -50.8735 1.3725 -178.9212 176.5123 -3.7813 177.4808 55.8337 -60.8683 2.1035 -119.5436 123.7544 162.6692 44.9548 -72.2626 43.7 -74.0145 168.7682 -72.5347 169.7509 52.5335 -162.3916 76.6199 -38.2112 -42.9652 -163.9537 81.2152 71.7804 -49.2082 -164.0392 -66.9193 53.7142 173.6188 54.5999 175.2334 -64.862 174.6546 -64.7119 55.1927 -0.1487 -179.8574 -124.8042 55.4871 117.3031 -62.4056 -41.0367 140.3559 77.7212 -100.8862 -165.9452 15.4473 -172.4064 9.603 -49.6751 132.3343 66.4712 -111.5194 0.0724 -179.9129 123.2074 -56.7778 -123.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 320.19459999999987 AuxInfo=1/0/N:13,15,21,18,16,14,17,22,19,20,10,11,9,12,2,6,7,3,4,5,8,1/CRV:7.3,8.3,9.3,10.3,14.2,15.1,17.1,18.1,20.1,21.1/rA:38SO1O1OO1OO1O1NNNN2CCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;;s9;s13;s10s13;s2s9s15;s1s14;s3s11s14;s4s5s16;s11;s6s7s21;s13;s13;s14;s15;s15;s16;s9;s18;s18;s10;s10;s11;s21;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852797 0.000000 3.770039 4.768708 0.000000 7.567179 5.481184 6.482936 0.000000 8.949819 5.618920 7.570937 2.267462 0.000000 3.676930 7.093884 3.587336 9.730753 10.986585 0.000000 5.858992 8.619943 4.492793 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7.136799 3.945721 3.299060 5.332926 8.122539 7.507031 1.962208 9.570065 11.063631 4.948884 3.880653 7.493203 4.214019 3.228072 3.567844 5.211902 8.013120 9.156439 4.364908 5.281981 9.517349 9.467408 9.320843 0.000000 6.146672 8.161036 5.823523 11.884703 13.674063 0.994236 2.429451 4.864274 7.119413 12.946226 3.607003 4.527528 10.542700 5.724140 9.558166 12.034044 8.178830 5.621643 4.970681 12.577874 3.292131 1.982005 10.497753 10.403151 5.682966 10.036716 9.589065 12.195774 7.363683 6.517988 4.750658 13.852478 13.007301 3.073518 3.950451 3.956674 12.455197 0.000000 0.4928201 0.0831367 0.0778691 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 10938 LenP2D= 33532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.27D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1532.15808955503 -1532.18137446474 -0.023284909716 -1532.35577163668 -0.174397171938 -1531.16490205105 1.190869585629 -1530.62090644325 0.543995607803 -1530.62097628783 -0.000069844582 -1526.48323669425 4.137739593586 -1525.83799978634 0.645236907902 -1507.92825108439 17.909748701954 -1532.10556777768 -24.177316693287 -1529.57122545075 2.534342326925 -1532.60714310418 -3.035917653432 -1532.59312828144 0.014014822746 -1532.75272213365 -0.159593852214 -1532.78608779208 -0.033365658425 -1532.79128612967 -0.005198337596 -1532.79219170496 -0.000905575291 -1532.79237138267 -0.000179677706 -1532.79238255022 -0.000011167553 -1532.79238357632 -0.000001026095 -1532.79238384386 -0.000000267545 -1532.79238387304 -0.000000029183 -1532.79238390854 -0.000000035498 -1532.79238392809 -0.000000019546 -1532.79238396181 -0.000000033720 -1532.79238396927 -0.000000007456 -1532.79238396961 -0.000000000348 -1532.79238396965 -0.000000000039 -1532.79238396964 0.000000000013 -1532.79238397 29 1.528486541955e+03 -7.516820094535e+03 2.500172494376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84903714e-01 4.50077743e-01 2.01807446e-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 37 38 16 8 8 8 8 8 8 8 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 0.028341181 -0.068991182 0.024976126 -0.005497968 0.013832193 -0.052794696 0.007747273 -0.028594249 0.037078258 -0.018453001 0.011166567 0.027414564 0.018337896 -0.029327136 -0.013609569 0.014443738 0.026599692 -0.002168458 -0.030836566 -0.022866114 0.013182234 -0.023346768 0.047293929 0.020435095 0.003601786 0.005600740 -0.003531029 0.007686432 0.007294269 -0.006172439 0.014190657 -0.004017223 -0.002339820 -0.012778457 0.035660004 -0.024448189 -0.007054469 -0.004206649 -0.000254707 0.006838513 0.000533823 0.001443190 0.003224624 0.002249796 -0.002047834 0.006735751 0.000957497 -0.002500797 0.001665640 -0.012261782 0.048454383 0.005009589 -0.008264912 -0.025372202 -0.021021711 0.022900120 -0.035438629 -0.003707367 0.017977198 -0.011479706 0.007359658 0.009126588 -0.004595478 0.007771116 -0.007026591 -0.006614541 0.000890339 0.005059422 -0.001871293 0.004641113 -0.001510569 -0.002237095 0.002616396 0.002809383 -0.007373149 -0.000245604 0.001817893 0.008150177 0.001341260 -0.004916849 0.005700628 -0.012716912 0.002048848 0.012501993 -0.001472559 -0.006068416 0.004302308 0.002396071 0.001704374 0.000345112 -0.005537021 0.002814748 -0.000365446 0.011950289 -0.006246026 0.002826859 -0.002653016 0.007230653 -0.010613385 0.000538306 0.004035256 -0.001602164 0.000000829 -0.006413640 0.001895208 -0.005978925 -0.008043495 -0.002287061 0.001920446 -0.011712265 0.002761446 -0.007948559 0.001754106 0.008250105 0.068991182 0.016277322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1532.85099149507 -1532.85101672814 -0.000025233072 -1532.85101318564 0.000003542499 -1532.85101681123 -0.000003625588 -1532.85101703023 -0.000000219005 -1532.85101720265 -0.000000172417 -1532.85101720671 -0.000000004056 -1532.85101720738 -0.000000000670 -1532.85101720751 -0.000000000138 -1532.85101720754 -0.000000000025 -1532.85101721 10 1.526831933687e+03 -7.440359113213e+03 2.463281126789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -88.118213 -18.870595 -18.847181 -18.822237 -18.799094 -18.777908 -18.764389 -18.736692 -14.158084 -14.058565 -14.032852 -13.973710 -10.074461 -10.045670 -10.030345 -10.004973 -9.982011 -9.979071 -9.957971 -9.951427 -9.907829 -9.902306 -7.717789 -5.738873 -5.736059 -5.730329 -1.120571 -1.051284 -1.028550 -0.980041 -0.972674 -0.949999 -0.947773 -0.879440 -0.855898 -0.813293 -0.759476 -0.723563 -0.717879 -0.684800 -0.653996 -0.621774 -0.603466 -0.589535 -0.576274 -0.561442 -0.538009 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74116 1.22717 0.97974 1.00705 1.10191 0.88622 1.79317 1.80418 1.79451 0.21190 0.21068 0.21173 0.62261 0.76091 0.64578 0.46865 0.84274 0.47792 1.13251 0.85921 0.96991 0.86290 1.30961 1.04001 1.03134 0.46211 0.33542 0.28699 1.13252 0.85920 0.97141 0.86813 1.26164 1.08315 1.03250 0.43494 0.32153 0.31137 1.13237 0.85938 0.95395 0.88802 1.18797 1.13702 1.12119 0.41866 0.36212 0.35649 1.13254 0.85916 0.97744 0.85179 1.06649 1.14195 1.16610 0.26252 0.36309 0.41972 1.13234 0.85944 0.95104 0.88249 1.13733 1.15770 1.15742 0.37569 0.39558 0.40131 1.13256 0.85912 0.98075 0.85351 1.12874 1.11267 1.12852 0.26917 0.35053 0.39205 1.13276 0.85880 1.00275 0.90795 1.12676 0.99342 1.16854 0.28351 0.33265 0.29623 1.15916 0.83110 0.82466 0.72349 0.94865 1.10012 1.06664 0.10024 0.35462 0.28893 1.15916 0.83135 0.81611 0.77279 0.97471 1.06662 1.07553 0.25036 0.32629 0.37980 1.15912 0.83115 0.82366 0.71175 0.97326 1.05160 1.09930 0.10249 0.27893 0.34005 1.16088 0.82936 0.99509 0.91445 0.83965 0.73925 0.98539 0.15028 0.25390 0.18725 1.17431 0.81420 0.72785 0.61871 0.82403 0.94616 0.88439 0.01862 0.23060 0.13055 1.17432 0.81407 0.72860 0.59022 0.80234 0.87171 0.93351 0.03732 0.02523 0.16947 1.17423 0.81416 0.72165 0.67916 0.86039 0.93284 0.89626 0.09342 0.22980 0.14981 1.17436 0.81413 0.73410 0.56596 0.86450 0.88020 0.85002 0.02725 0.14268 0.04564 1.17457 0.81406 0.79067 0.26169 0.89114 0.76960 0.80928 0.05164 0.10766 0.07714 1.17433 0.81414 0.71612 0.80549 0.96119 0.88574 0.80037 0.27328 0.17916 0.11646 1.17453 0.81407 0.78517 0.27762 0.85952 0.83427 0.78939 0.06498 0.09804 0.09826 1.17471 0.81391 0.81478 0.23435 0.79926 0.84096 0.77214 0.09329 0.13893 0.15127 1.17423 0.81429 0.73724 0.63589 0.81551 0.90610 0.95252 0.03464 0.14268 0.17447 1.17468 0.81396 0.81039 0.23934 0.91365 0.75820 0.75157 0.11017 0.10707 0.13625 0.50793 0.24272 0.51161 0.26112 0.50493 0.21100 0.50667 0.27274 0.51062 0.22934 0.50825 0.28210 0.47687 0.16967 0.50128 0.16180 0.50581 0.22956 0.49036 0.19450 0.50025 0.21992 0.48208 0.15108 0.50101 0.21265 0.50186 0.21338 0.47136 0.14400 0.46692 0.13296 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 37 38 S O O O O O O O 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 0.211995 -0.290018 -0.276385 -0.417169 -0.240810 -0.450327 -0.207619 -0.103359 -0.397607 -0.652705 -0.371316 -0.055506 -0.369425 -0.146793 -0.551706 -0.098843 0.252551 -0.726276 0.204156 0.166384 -0.387582 0.184708 0.249346 0.227276 0.284071 0.220593 0.260040 0.209649 0.353459 0.336920 0.264624 0.315140 0.279833 0.366843 0.286339 0.284758 0.384632 0.400129 0.00000 -7.32940023e-01 3.84691659e-01 -3.71890796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8629 0.9778 -0.9453 2.3065 -142.4652 -141.4872 -135.6570 1.4142 23.8612 -2.4432 -2.5955 -1.6174 4.2128 1.4142 23.8612 -2.4432 -32.2673 -47.9604 -20.2410 55.9179 129.3285 -79.4544 1.1418 -34.0516 -7.4148 -10.9838 -14911.9832 -1799.0585 -863.3230 309.7823 488.8108 26.5771 -112.5881 114.7290 -115.2511 -2840.0887 -2224.1811 -431.2263 -211.4574 67.4323 12.3111 0 -1532.8510172 6.487E-9 3.649E-5 -1.9296554,-1.2024777,3.1321331,1.0513997,17.74024,-1.8164425 C01 [X(C10H16N4O7S1)] -0.73294 0.3846917 -0.3718908 @ -0.000039787 0.000005112 -0.000008354 0.000005487 0.000047567 -0.000050370 0.000002639 -0.000013389 0.000030483 -0.000076547 -0.000019765 0.000052385 -0.000041076 0.000016821 -0.000012418 0.000010511 0.000043621 -0.000043715 0.000000441 -0.000003564 0.000004172 -0.000054450 -0.000002395 0.000040150 0.000044889 0.000025756 -0.000045425 0.000038031 0.000022408 -0.000005102 -0.000060322 0.000026492 0.000089193 0.000120055 0.000015939 -0.000025020 -0.000005998 0.000026252 0.000003513 0.000026977 0.000089170 0.000052866 0.000014277 -0.000031681 0.000000812 -0.000052405 -0.000093427 0.000050495 -0.000072349 -0.000069264 0.000047645 -0.000020708 -0.000013867 0.000014316 0.000054263 -0.000048962 -0.000081158 0.000127050 0.000038630 -0.000067761 -0.000029837 0.000020866 -0.000056628 -0.000025118 -0.000040427 0.000047494 -0.000006164 0.000003836 0.000008063 0.000015192 -0.000006035 -0.000011842 -0.000018200 -0.000028298 -0.000008081 0.000004985 0.000016394 0.000013358 -0.000003389 0.000007984 0.000008939 0.000005277 0.000008261 -0.000002645 -0.000005677 -0.000014760 0.000004287 -0.000007421 0.000007958 -0.000004635 0.000007306 -0.000008048 -0.000016756 0.000003589 -0.000018702 -0.000003082 -0.000011248 -0.000008946 -0.000009680 0.000029821 -0.000006385 -0.000029840 0.000003733 -0.000000530 0.000014230 0.000017080 0.000002861 -0.000000998 0.000006686 0.000003679 -0.000003760 -0.000007589 -0.000001162 0.000004867 320.19459999999987 AuxInfo=1/0/N:13,15,21,18,16,14,17,22,19,20,10,11,9,12,2,6,7,3,4,5,8,1/CRV:7.3,8.3,9.3,10.3,14.2,15.1,17.1,18.1,20.1,21.1/rA:38SO1O1OO1OO1O1NNNN2CCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;;s9;s13;s10s13;s2s9s15;s1s14;s3s11s14;s4s5s16;s11;s6s7s21;s13;s13;s14;s15;s15;s16;s9;s18;s18;s10;s10;s11;s21;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000003514 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H16N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.19459999999987 0 1 AuxInfo=1/0/N:13,15,21,18,16,14,17,22,19,20,10,11,9,12,2,6,7,3,4,5,8,1/CRV:7.3,8.3,9.3,10.3,14.2,15.1,17.1,18.1,20.1,21.1/rA:38SO1O1OO1OO1O1NNNN2CCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;;s9;s13;s10s13;s2s9s15;s1s14;s3s11s14;s4s5s16;s11;s6s7s21;s13;s13;s14;s15;s15;s16;s9;s18;s18;s10;s10;s11;s21;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22923.inp" -scrdir="/scratch/" chk=000003514-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 000003514 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 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 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| 0.000207 0.000066 0.074863 0.028099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.969302e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.3950199189 260 604 260 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 0 320.19459999999987 AuxInfo=1/0/N:13,15,21,18,16,14,17,22,19,20,10,11,9,12,2,6,7,3,4,5,8,1/CRV:7.3,8.3,9.3,10.3,14.2,15.1,17.1,18.1,20.1,21.1/rA:38SO1O1OO1OO1O1NNNN2CCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;;s9;s13;s10s13;s2s9s15;s1s14;s3s11s14;s4s5s16;s11;s6s7s21;s13;s13;s14;s15;s15;s16;s9;s18;s18;s10;s10;s11;s21;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.438379 0.000000 3.878153 4.857238 0.000000 7.606757 5.405168 6.360630 0.000000 9.584326 6.584681 8.382243 2.315266 0.000000 5.350624 7.290551 4.843524 10.893950 12.699139 0.000000 6.629329 8.886946 5.219631 11.559302 13.486498 2.328961 0.000000 2.813400 6.989082 5.178568 10.190843 12.259947 4.397704 5.369090 0.000000 3.340580 2.314190 2.653413 4.968948 6.774528 6.150976 7.292192 5.773890 0.000000 8.814755 5.063487 8.388085 3.668162 2.726938 12.022270 13.247341 11.588550 6.159542 0.000000 3.718067 5.238907 2.315022 8.299611 10.167694 2.612902 3.671219 4.133970 3.680273 9.680077 0.000000 2.016217 5.846269 4.439358 9.383185 11.368059 3.907400 5.257299 1.229005 4.749198 10.574473 3.277771 0.000000 6.532217 2.938971 5.948851 2.939062 3.658079 9.601791 10.792324 9.248054 3.688637 2.480127 7.215387 8.220402 0.000000 2.873728 2.809348 2.464587 6.409814 8.155360 4.776228 6.149659 4.866750 1.462138 7.366590 2.479574 3.739498 4.920481 0.000000 5.139482 2.467436 4.761592 3.007617 4.552357 8.597294 9.713996 7.863356 2.466051 3.859286 6.132709 6.902120 1.544774 3.844063 0.000000 7.663111 4.354209 7.188392 2.440782 2.476918 11.082456 12.193400 10.434068 5.035634 1.459502 8.641716 9.475989 1.558448 6.358422 2.618467 0.000000 4.130213 1.275357 4.000778 4.447202 5.954349 7.241814 8.558695 6.770035 1.380301 4.946378 4.902275 5.705376 2.536770 2.480189 1.529187 3.934218 0.000000 1.872962 3.124024 3.606425 7.325979 9.066348 4.779732 6.445600 3.925372 2.506207 8.007184 3.044240 2.741684 5.677286 1.551786 4.540264 7.032114 3.157293 0.000000 3.273424 4.285361 1.272278 6.938952 8.845351 3.977145 4.881175 4.552658 2.416255 8.455396 1.370656 3.622015 5.978166 1.547869 4.837189 7.355621 3.723768 2.595799 0.000000 8.339828 5.455449 7.314814 1.400514 1.250891 11.600994 12.449235 11.029882 5.590638 2.408187 9.062989 10.138815 2.590660 6.992410 3.324340 1.529590 4.764974 7.852519 7.729210 0.000000 4.731716 6.632292 2.798625 9.130807 11.071085 2.421403 2.455919 4.481244 4.876675 10.845422 1.464828 3.974727 8.381203 3.853661 7.273899 9.756169 6.176666 4.423192 2.461598 10.012224 0.000000 5.565119 7.668176 4.297515 10.598621 12.497040 1.404042 1.244638 4.628092 6.155453 12.124602 2.487534 4.292888 9.668230 4.952108 8.599544 11.093079 7.388925 5.234208 3.771679 11.431791 1.518457 0.000000 6.567089 2.511136 6.417340 4.003368 4.447540 9.596827 10.993944 9.277701 3.954326 2.565270 7.366007 8.197526 1.105780 4.980190 2.155203 2.156201 2.625481 5.543062 6.230651 3.488936 8.638870 9.822191 0.000000 6.992538 3.324513 5.812995 3.092382 3.638458 9.465459 10.561938 9.591494 3.849200 2.825470 7.097548 8.533001 1.105017 4.988456 2.200204 2.186800 2.906927 5.981568 5.897245 2.759193 8.188653 9.475291 1.770873 0.000000 3.812248 2.650538 3.160947 6.744812 8.258460 4.784647 6.335802 5.617619 2.101392 7.271423 2.789892 4.433188 4.910514 1.111904 4.140782 6.438493 2.693641 2.139034 2.185810 7.155762 4.183972 5.123444 4.824302 4.831191 0.000000 5.018108 2.878857 5.348342 3.267082 4.802603 9.089950 10.251012 7.810979 3.033347 4.015639 6.671845 6.927979 2.173675 4.352840 1.110263 2.751062 2.137342 4.718289 5.397701 3.566127 7.829064 9.130485 2.571666 3.097820 4.790530 0.000000 5.313061 3.351919 4.317509 2.420962 4.364452 8.604318 9.466686 7.916382 2.562768 4.356139 6.036629 7.034722 2.199762 4.018071 1.102699 2.992368 2.189556 4.912722 4.678834 3.166607 7.011222 8.426508 3.080557 2.514986 4.444156 1.774790 0.000000 7.349668 4.478431 7.353307 2.694369 3.078070 11.245975 12.384110 10.149228 5.127947 2.170875 8.805730 9.259071 2.167133 6.472148 2.680114 1.122813 4.039226 6.943707 7.508585 2.111645 9.939075 11.274056 2.603092 3.072854 6.696527 2.342925 3.110048 0.000000 3.646508 3.248196 2.130902 4.587372 6.586871 6.373757 7.195161 5.930247 1.027634 6.397791 3.783189 5.037396 3.961742 2.116069 2.654883 5.153696 2.119580 3.228766 2.415388 5.431496 4.741537 6.149338 4.471578 4.044695 2.860007 3.228244 2.305506 5.245679 0.000000 2.455235 2.463109 4.454142 7.139657 8.708025 5.720887 7.498186 4.725381 2.697043 7.376710 4.071306 3.582960 5.196182 2.165354 4.198060 6.507783 2.830215 1.101142 3.521594 7.498403 5.485889 6.274662 4.891784 5.624877 2.471021 4.263608 4.797644 6.371209 3.591760 0.000000 2.418072 3.912499 4.099836 8.369418 10.066993 3.996969 5.901528 3.609986 3.464150 8.924791 2.846519 2.387330 6.618326 2.215329 5.572909 8.022653 4.127061 1.106968 2.917552 8.869843 4.181414 4.689786 6.405676 6.847278 2.462705 5.793888 5.951776 7.977796 4.157757 1.796502 0.000000 9.720995 6.059445 9.134591 3.859442 2.295390 12.919282 14.062635 12.496123 7.025405 1.021151 10.538993 11.503168 3.355606 8.274255 4.688214 2.118781 5.869845 8.967403 9.291075 2.469877 11.653631 12.965564 3.567648 3.558149 8.193839 4.826180 5.032325 2.749372 7.173434 8.366423 9.899607 0.000000 8.818680 4.942260 8.767442 4.514841 3.715813 12.111590 13.487899 11.595026 6.371635 1.018444 9.868515 10.561429 2.838940 7.479907 4.162609 2.119313 5.060331 7.958147 8.698052 3.340224 11.113449 12.326923 2.516455 3.335304 7.334911 4.193902 4.858382 2.510473 6.750172 7.214755 8.832063 1.734942 0.000000 3.726973 5.210150 3.240094 8.887628 10.670812 2.126907 3.816177 3.952058 4.051909 9.933839 1.022730 2.996536 7.505505 2.652291 6.485433 8.978009 5.117124 2.819900 2.102055 9.547027 2.135509 2.571817 7.507239 7.433677 2.745040 6.978969 6.551333 9.124248 4.379281 3.784801 2.273111 10.839295 10.022914 0.000000 4.538320 7.003766 2.767460 9.077368 11.143287 3.162723 2.762458 4.106971 5.048196 11.079209 2.127726 3.835690 8.610841 4.208613 7.378028 9.894126 6.409554 4.668605 2.759637 10.069839 1.107322 2.140646 8.951315 8.498991 4.777038 7.831453 7.019998 9.985680 4.755669 5.759329 4.562512 11.863103 11.382751 2.870319 0.000000 5.558163 6.899249 2.815624 8.960302 10.830839 3.161599 2.762918 5.556758 5.092012 10.777576 2.127859 5.022206 8.359754 4.239406 7.359711 9.715371 6.369043 5.109332 2.792879 9.847140 1.107011 2.140235 8.695961 8.032869 4.445943 8.031296 6.999016 10.002893 4.845839 6.117101 4.972213 11.531385 11.122758 2.890840 1.761245 0.000000 8.327339 6.337198 6.795737 0.996023 2.378700 11.462216 11.958801 10.817873 5.717837 4.366661 8.857761 10.061170 3.877304 7.136799 3.945720 3.299060 5.332926 8.122539 7.507030 1.962208 9.570066 11.063631 4.948883 3.880653 7.493204 4.214018 3.228072 3.567844 5.211901 8.013120 9.156439 4.364908 5.281981 9.517350 9.467408 9.320843 0.000000 6.146672 8.161036 5.823524 11.884704 13.674063 0.994236 2.429451 4.864274 7.119413 12.946226 3.607003 4.527528 10.542700 5.724141 9.558166 12.034045 8.178831 5.621642 4.970681 12.577874 3.292131 1.982005 10.497753 10.403151 5.682966 10.036716 9.589065 12.195774 7.363684 6.517987 4.750658 13.852479 13.007302 3.073518 3.950451 3.956674 12.455198 0.000000 C10H16N4O7S 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 0 0 320.19459999999987 AuxInfo=1/0/N:13,15,21,18,16,14,17,22,19,20,10,11,9,12,2,6,7,3,4,5,8,1/CRV:7.3,8.3,9.3,10.3,14.2,15.1,17.1,18.1,20.1,21.1/rA:38SO1O1OO1OO1O1NNNN2CCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;;s9;s13;s10s13;s2s9s15;s1s14;s3s11s14;s4s5s16;s11;s6s7s21;s13;s13;s14;s15;s15;s16;s9;s18;s18;s10;s10;s11;s21;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4928201 0.0831367 0.0778691 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= 14196 NPrTT= 72140 LenC2= 10938 LenP2D= 33532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.27D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1532.25452579072 -1532.13267285019 0.121852940531 -1529.87691028100 2.255762569185 -1532.26161018467 -2.384699903664 -1530.69191399268 1.569696191984 -1532.79813351341 -2.106219520727 -1532.80295951682 -0.004826003412 -1532.84488491526 -0.041925398437 -1532.84555725479 -0.000672339527 -1532.85004432964 -0.004487074851 -1532.85078661825 -0.000742288616 -1532.85079811070 -0.000011492444 -1532.85081295868 -0.000014847981 -1532.85090944185 -0.000096483174 -1532.84919500293 0.001714438918 -1532.85082909021 -0.001634087274 -1532.85097154613 -0.000142455917 -1532.85098148032 -0.000009934195 -1532.85098170342 -0.000000223097 -1532.85098179262 -0.000000089201 -1532.85098182489 -0.000000032269 -1532.85098182540 -0.000000000509 -1532.85098182573 -0.000000000332 -1532.85098182578 -0.000000000047 -1532.85098182574 0.000000000036 -1532.85098183 25 1.526832055853e+03 -7.440359292444e+03 2.463281234846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540536. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.00D+03 1.27D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.80D+03 1.77D+01. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.03D+01 2.83D-01. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.31D-02 9.91D-03. 94 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.17D-06 1.33D-04. 17 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.40D-10 1.99D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.50D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.032 6.199 141.902 -13.087 11.788 147.913 591.810 16.852 242.222 -34.834 38.747 298.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3128.800S 2017-04-12T13:23:45.000+02:00 -88.11818 -18.87057 -18.84718 -18.82224 -18.79909 -18.77791 -18.76440 -18.73670 -14.15806 -14.05857 -14.03286 -13.97371 -10.07446 -10.04568 -10.03034 -10.00499 -9.98202 -9.97907 -9.95798 -9.95141 -9.90784 -9.90231 -7.71776 -5.73885 -5.73603 -5.73030 -1.12055 -1.05128 -1.02855 -0.98005 -0.97267 -0.95001 -0.94778 -0.87944 -0.85590 -0.81330 -0.75947 -0.72356 -0.71788 -0.68480 -0.65400 -0.62177 -0.60347 -0.58954 -0.57627 -0.56144 -0.53801 -0.52903 -0.51879 -0.47949 -0.47166 -0.46843 -0.45995 -0.44303 -0.44128 -0.43789 -0.43496 -0.43394 -0.42978 -0.42551 -0.41597 -0.41339 -0.40469 -0.39771 -0.39406 -0.38533 -0.37906 -0.37594 -0.36578 -0.35944 -0.34981 -0.34762 -0.33686 -0.32913 -0.32030 -0.31112 -0.31013 -0.29609 -0.28668 -0.26746 -0.25173 -0.24559 -0.24466 -0.23662 -0.23095 -0.22273 -0.20769 -0.17908 -0.16159 -0.09197 -0.08189 -0.06061 -0.05405 -0.02884 -0.00011 0.00462 0.02809 0.04669 0.06406 0.07146 0.07724 0.08508 0.10141 0.10888 0.11050 0.11604 0.12192 0.12469 0.13551 0.13614 0.14457 0.15342 0.15794 0.16458 0.17360 0.17468 0.17931 0.18332 0.18717 0.19550 0.20596 0.20694 0.21917 0.22091 0.23197 0.23367 0.24066 0.26054 0.26319 0.26988 0.27767 0.28616 0.28700 0.29600 0.30477 0.31699 0.32081 0.32850 0.33125 0.34502 0.34982 0.36258 0.36717 0.37892 0.38591 0.38997 0.39605 0.40698 0.41734 0.42199 0.43307 0.44447 0.44615 0.45308 0.45507 0.46582 0.47350 0.47974 0.48907 0.49116 0.49375 0.50940 0.51307 0.52468 0.54229 0.55008 0.55287 0.56276 0.57014 0.57788 0.58949 0.61185 0.61869 0.62298 0.63176 0.63761 0.65230 0.65703 0.66401 0.68716 0.69687 0.70482 0.71825 0.74499 0.75553 0.76621 0.77007 0.77773 0.77802 0.79182 0.79402 0.80221 0.82907 0.84321 0.84704 0.85553 0.86349 0.87258 0.89102 0.89764 0.90445 0.91196 0.93996 0.96586 0.98209 1.00446 1.01315 1.02099 1.03494 1.05147 1.07085 1.08072 1.08708 1.10531 1.12974 1.13605 1.17491 1.19841 1.21276 1.23905 1.25279 1.28767 1.33678 1.38992 1.43307 1.44661 1.50088 1.55608 1.57840 1.58137 1.64874 1.66400 1.68562 1.71021 5.10226 5.11606 5.15571 7.31601 22.34916 22.36455 22.41023 22.44220 22.54386 22.56551 22.57305 22.60771 22.63507 22.67097 31.17783 31.47543 31.48670 31.50336 41.40482 41.41091 41.44241 41.49620 41.51822 41.52973 41.56623 191.54082 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 37 38 S O O O O O O O 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 0.211999 -0.289950 -0.276438 -0.417154 -0.240823 -0.450306 -0.207636 -0.103392 -0.397657 -0.652746 -0.371265 -0.055546 -0.369609 -0.146788 -0.551624 -0.098704 0.252381 -0.726062 0.204291 0.166352 -0.387845 0.184782 0.249386 0.227336 0.284085 0.220590 0.260041 0.209638 0.353476 0.336822 0.264612 0.315143 0.279837 0.366846 0.286375 0.284806 0.384621 0.400127 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 19 20 21 22 S O O O O O O O N N N N C C C C C C C C C C 0.211999 -0.289950 -0.276438 -0.032533 -0.240823 -0.050179 -0.207636 -0.103392 -0.044182 -0.057767 -0.004419 -0.055546 0.107113 0.137297 -0.070993 0.110934 0.252381 -0.124627 0.204291 0.166352 0.183336 0.184782 0.00000 7.43370031e-01 3.09436104e-01 4.17718353e-01 2.68031813e+02 6.19924361e+00 1.41902013e+02 -1.30874696e+01 1.17880997e+01 1.47912784e+02 -8.7905 -4.2685 0.0011 0.0015 0.0017 2.4641 11.6279 16.1870 19.9392 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 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|A|A|A|A|A|A 11.3714 16.1307 19.4771 26.9920 28.8967 39.1516 43.0929 55.2949 57.4498 69.5022 85.3061 106.7029 112.6412 136.6282 152.1702 179.5175 188.0380 207.5304 210.8361 227.1038 234.5968 269.7551 281.9303 306.9119 318.3256 328.2273 359.5825 396.9736 431.4635 446.1186 487.9784 494.3626 511.1095 541.7955 545.4155 563.2655 579.5912 591.2950 605.9332 620.5930 633.9134 646.5883 650.3224 684.7147 690.3173 714.4175 769.2437 773.7587 817.0377 823.1839 884.9077 912.7829 942.1768 978.8834 980.7908 1009.1589 1037.5445 1052.7957 1062.7949 1077.6287 1094.4771 1120.8352 1136.6822 1145.8330 1174.9300 1194.2053 1212.9562 1226.8473 1229.4597 1235.2317 1257.2295 1268.5720 1281.9674 1296.8952 1306.9329 1318.3790 1325.4174 1337.7183 1357.4808 1379.7120 1436.6860 1449.5310 1457.7478 1468.2839 1471.1483 1497.3886 1523.9009 1587.7129 1599.7198 1613.9719 1663.4408 1689.1167 2825.6749 2955.9608 2975.7365 2997.6799 3003.6562 3009.7569 3037.9585 3061.1510 3083.5550 3103.5410 3467.8584 3508.5495 3512.9180 3536.9925 3541.5217 3659.0652 6.9414 7.2887 7.0774 10.3860 8.7802 8.6699 8.7695 5.5349 8.2387 5.8156 9.3441 4.3017 4.9537 3.9855 4.9747 3.4899 4.2435 5.1419 7.1972 5.7665 1.4247 4.5755 4.3066 6.1302 3.5108 5.7748 4.0768 4.0040 1.7916 2.2294 2.3147 2.7586 4.9283 4.2878 3.5664 3.6485 3.2259 1.8754 2.3888 2.1514 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