Gaussian 09 GINC-KIMIK2063 CBGUSER 000211519 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.2083999999998 0 1 AuxInfo=1/0/N:19,18,17,14,15,11,12,16,10,8,7,9,13,6,5,2,3,4,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:36SO1O1OO1NCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1s8;s7;s8;s9;s4s5s10;s11;s12s14;s4;s16;s17;s18;s7;s6;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4830.inp" -scrdir="/scratch/" chk=000211519.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211519 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 16 16 16 14 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 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 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 1 1 4 4 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 6 9 13 16 13 7 21 8 10 20 9 11 12 13 22 23 14 24 15 25 15 26 27 17 28 29 18 30 31 19 32 33 34 35 36 1.4396 1.4433 1.7276 1.7358 1.3726 1.464 1.2092 1.4837 1.0202 1.5252 1.5432 1.1269 1.4066 1.3908 1.3853 1.5026 1.1177 1.1097 1.4052 1.088 1.4054 1.0924 1.3962 1.0916 1.0896 1.5244 1.1048 1.1036 1.5334 1.1101 1.1087 1.5264 1.1081 1.1085 1.0964 1.0967 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 13 1 1 7 6 6 6 8 8 10 7 7 9 1 1 8 7 7 7 13 13 22 8 8 14 9 9 15 4 4 5 11 11 15 12 12 14 4 4 4 17 17 28 16 16 16 18 18 30 17 17 17 19 19 32 18 18 18 34 34 35 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 6 9 6 9 9 16 7 21 21 8 10 20 10 20 20 9 11 11 8 12 12 13 22 23 22 23 23 14 24 24 15 25 25 5 10 10 15 26 26 14 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 118.3484 110.1631 111.1902 108.2118 112.1101 94.0595 118.1566 113.3222 123.8039 115.2528 106.5009 109.6669 110.8089 110.9067 109.9819 108.9645 114.4952 125.0148 120.4841 111.5542 127.4815 120.9631 110.8016 110.285 111.5786 109.4815 109.6981 104.8219 118.5943 121.1943 120.2104 118.8505 121.1368 120.0126 122.5946 108.5214 128.8652 120.8643 119.3272 119.8085 120.2416 119.68 120.0783 108.9737 100.94 108.9464 113.4285 112.8712 110.9283 111.1137 109.6757 109.7965 110.2393 110.4318 105.4304 111.4217 110.0381 109.9 109.6393 109.6095 106.0906 111.7188 111.6498 111.203 107.2704 107.4047 107.3534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 3 3 9 9 2 2 3 3 6 6 16 16 13 13 13 1 1 1 21 21 21 6 6 10 10 20 20 6 6 6 8 8 8 20 20 20 7 7 11 11 7 7 9 9 1 1 8 8 7 7 22 22 23 23 8 8 24 24 9 9 25 25 11 11 26 26 4 4 4 28 28 28 29 29 29 16 16 16 30 30 30 31 31 31 17 17 17 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 13 13 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 21 7 21 7 21 8 12 8 12 8 12 5 10 17 28 29 8 10 20 8 10 20 9 11 9 11 9 11 13 22 23 13 22 23 13 22 23 1 12 1 12 14 24 14 24 15 25 15 25 4 5 4 5 4 5 15 26 15 26 14 27 14 27 12 27 12 27 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 34 35 36 34 35 36 34 35 36 -111.8947 100.1381 117.313 -30.6541 2.4417 -145.5255 112.1231 -68.2762 -112.8704 66.7304 -1.3386 178.2622 -2.8824 178.5643 -81.0273 159.3235 42.5153 -2.7096 117.3635 -122.3036 148.1266 -91.8003 28.5326 1.7473 -177.3747 -117.5214 63.3567 121.8768 -57.2451 79.3077 -42.0757 -158.1455 -163.3433 75.2733 -40.7965 -42.1405 -163.5238 80.4064 -0.0757 -179.7063 179.0898 -0.5408 179.5014 -0.1393 0.4286 -179.2121 -179.3079 0.5925 0.2591 -179.8405 -169.1055 12.4598 -47.2501 134.3152 67.2607 -111.174 -0.0532 -179.9725 179.5912 -0.3281 0.1178 179.972 -179.7838 0.0704 -0.2219 179.9245 179.697 -0.1566 -169.7945 68.0711 -47.3345 -58.2206 179.6451 64.2394 69.0298 -53.1045 -168.5101 -179.659 58.5113 -57.9618 -57.8526 -179.6823 63.8445 58.2493 -63.5804 179.9464 -60.014 60.1139 179.994 62.0464 -177.8257 -57.9456 178.1205 -61.7516 58.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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= 11628 NPrTT= 58419 LenC2= 9774 LenP2D= 30558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00322 0.00376 0.00416 0.00437 0.00659 0.00816 0.00885 0.01268 0.01476 0.01810 0.02056 0.02084 0.02087 0.02119 0.02138 0.02155 0.02175 0.03575 0.03687 0.03900 0.04246 0.04659 0.04834 0.04861 0.04932 0.05020 0.05423 0.05522 0.05553 0.05666 0.06580 0.07543 0.08172 0.08302 0.09267 0.09485 0.10075 0.10506 0.11891 0.12060 0.12154 0.12463 0.13087 0.13722 0.14961 0.15961 0.15981 0.15995 0.15999 0.16001 0.16004 0.16051 0.16866 0.19944 0.21849 0.21888 0.21963 0.22051 0.22552 0.23391 0.24133 0.24357 0.25128 0.25749 0.26306 0.28018 0.29001 0.29319 0.29837 0.29863 0.30041 0.31238 0.31802 0.32584 0.32636 0.32739 0.32763 0.32805 0.32899 0.33175 0.33323 0.33996 0.34073 0.34133 0.34522 0.34621 0.34859 0.35030 0.35848 0.38929 0.39811 0.41752 0.44176 0.44461 0.45563 0.46359 0.47739 0.48853 0.53207 0.99088 0.99562 RFO step: Lambda=-9.37576502D-07. 1 2 3 0.00231568 0.00000496 0.00000000 0.00000629 0.00000474 0.00000474 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 A62 A63 A64 A65 A66 A67 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.05963 3.08284 3.51672 3.55641 2.61815 2.83743 2.37450 2.81277 1.95221 2.89193 2.91779 2.10137 2.65062 2.66982 2.64584 2.87578 2.08843 2.08890 2.67231 2.07014 2.67369 2.06770 2.67744 2.06930 2.06861 2.89759 2.08299 2.08785 2.92518 2.09079 2.09214 2.91752 2.09602 2.09501 2.09011 2.08962 2.08821 2.05656 1.92594 1.97462 1.97955 1.92375 1.53832 2.03879 1.93943 1.94798 1.99319 1.85832 1.88578 1.94784 1.97245 1.90045 1.89963 2.02401 2.20622 2.05245 1.93534 2.16943 2.17770 1.93971 1.90760 1.94625 1.89856 1.89644 1.87354 2.08593 2.10372 2.09353 2.03997 2.12194 2.12127 2.16285 1.93082 2.18948 2.11350 2.08361 2.08607 2.09674 2.09107 2.09538 1.93496 1.80712 1.89308 1.95369 1.94296 1.92679 1.94524 1.90845 1.90785 1.91127 1.91454 1.87513 1.95845 1.91251 1.90946 1.91078 1.91039 1.85962 1.93836 1.93723 1.94182 1.87983 1.88207 1.88195 -2.42626 1.61007 1.50610 -0.74076 -0.43601 -2.68286 2.19869 -0.98182 -1.74041 1.36226 0.25484 -2.92566 -0.06076 3.08910 -1.51076 2.67451 0.62757 0.48843 2.61209 -1.58323 2.71086 -1.44866 0.63921 -0.30163 2.87520 -2.36921 0.80762 1.80082 -1.30553 1.11356 -0.98207 -3.05073 -3.11809 1.06946 -0.99919 -1.00447 -3.10010 1.11442 -0.01911 -3.12156 3.09049 -0.01197 3.11831 -0.02517 0.01246 -3.13102 -3.09531 0.05231 0.00202 -3.13354 3.00573 -0.12743 -1.17647 1.97355 0.85794 -2.27522 -0.00380 3.13652 3.13968 -0.00319 0.00727 -3.13507 -3.14035 0.00050 -0.00644 3.13591 3.13644 -0.00440 -3.09380 1.07378 -0.97452 -1.08555 3.08203 1.03374 1.08030 -1.03530 -3.08359 3.12488 0.99839 -1.03445 -1.04435 3.11235 1.07950 1.00949 -1.11700 3.13334 -1.05078 1.03999 3.13574 1.07670 -3.11572 -1.01997 3.10909 -1.08333 1.01242 0.00013 0.00007 0.00017 -0.00022 0.00006 -0.00004 -0.00002 0.00017 0.00009 0.00006 -0.00001 0.00005 0.00007 -0.00007 0.00002 0.00010 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00011 -0.00002 0.00010 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00012 -0.00006 -0.00006 0.00013 0.00000 -0.00007 -0.00006 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00009 0.00008 0.00008 -0.00002 -0.00002 0.00006 0.00005 0.00003 0.00002 0.00003 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00050 0.00076 0.00224 0.00021 -0.00002 0.00026 -0.00022 0.00009 0.00043 -0.00001 0.00033 0.00016 0.00000 0.00007 0.00010 0.00003 -0.00009 0.00007 -0.00007 -0.00004 -0.00008 0.00001 0.00011 0.00002 0.00001 -0.00006 -0.00004 -0.00001 0.00003 0.00006 0.00001 -0.00009 0.00004 0.00001 0.00003 0.00004 0.00003 -0.00013 0.00011 -0.00231 0.00006 0.00224 0.00004 0.00005 -0.00122 -0.00220 -0.00138 0.00056 -0.00025 0.00045 0.00035 -0.00039 -0.00067 -0.00027 0.00008 0.00018 0.00017 0.00004 -0.00019 -0.00014 -0.00005 -0.00031 0.00039 -0.00017 0.00031 -0.00006 -0.00011 0.00018 0.00007 0.00005 -0.00013 0.00029 -0.00032 0.00003 -0.00003 0.00017 -0.00014 0.00004 -0.00001 -0.00003 -0.00021 0.00006 0.00007 0.00010 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0.00168 -0.00085 0.00018 -0.00015 0.00000 0.00092 0.00013 0.00006 -0.00025 -0.00003 0.00013 -0.00014 0.00000 0.00016 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00008 -0.00003 -0.00001 0.00000 0.00005 0.00001 -0.00014 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00024 0.00039 -0.00053 -0.00044 0.00027 -0.00003 0.00006 -0.00075 -0.00134 -0.00119 -0.00008 -0.00030 -0.00051 0.00012 0.00032 0.00042 -0.00005 0.00011 -0.00006 0.00040 -0.00030 -0.00007 0.00028 0.00034 -0.00014 -0.00036 -0.00005 -0.00008 0.00010 -0.00001 -0.00009 0.00008 -0.00008 0.00000 -0.00007 0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00003 -0.00001 0.00005 -0.00050 0.00017 0.00004 0.00020 0.00012 -0.00003 -0.00011 -0.00005 0.00020 -0.00009 0.00009 -0.00004 -0.00013 0.00007 0.00005 -0.00003 0.00004 0.00000 0.00000 0.00004 -0.00009 0.00000 0.00004 0.00000 -0.00012 0.00318 -0.00043 0.00287 -0.00065 0.00265 0.00066 0.00161 0.00077 0.00172 0.00032 0.00127 0.00117 0.00107 0.00033 0.00025 0.00018 0.00087 0.00080 0.00082 -0.00259 -0.00267 -0.00265 -0.00095 -0.00125 -0.00059 -0.00090 -0.00142 -0.00173 -0.00028 -0.00022 -0.00025 -0.00050 -0.00045 -0.00047 0.00028 0.00033 0.00031 0.00027 -0.00068 0.00056 -0.00039 0.00040 0.00029 0.00009 -0.00003 -0.00065 -0.00069 0.00044 0.00041 0.00198 0.00188 0.00233 0.00223 0.00201 0.00191 0.00013 -0.00005 0.00025 0.00007 -0.00019 -0.00021 -0.00016 -0.00017 -0.00008 -0.00007 0.00010 0.00011 -0.00015 0.00007 0.00002 -0.00013 0.00009 0.00005 0.00007 0.00028 0.00024 -0.00030 -0.00023 -0.00030 -0.00050 -0.00042 -0.00049 -0.00054 -0.00047 -0.00054 0.00010 0.00013 0.00010 0.00009 0.00012 0.00009 0.00010 0.00013 0.00010 0.00022 0.00046 0.00393 -0.00064 0.00016 0.00012 -0.00022 0.00101 0.00057 0.00005 0.00008 0.00013 0.00013 -0.00007 0.00010 0.00018 -0.00011 0.00005 -0.00005 -0.00004 -0.00012 0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00002 0.00000 -0.00010 0.00009 0.00002 -0.00012 0.00003 0.00001 0.00002 0.00001 0.00000 0.00011 0.00050 -0.00284 -0.00038 0.00250 0.00000 0.00011 -0.00196 -0.00350 -0.00253 0.00048 -0.00054 -0.00007 0.00046 -0.00006 -0.00025 -0.00031 0.00019 0.00012 0.00057 -0.00027 -0.00026 0.00014 0.00028 -0.00046 0.00003 -0.00022 0.00023 0.00003 -0.00013 0.00009 0.00015 -0.00003 -0.00012 0.00022 -0.00029 0.00006 -0.00005 0.00013 -0.00008 0.00001 -0.00002 0.00001 -0.00070 0.00023 0.00011 0.00029 0.00006 0.00001 0.00027 -0.00024 0.00014 -0.00004 0.00007 -0.00021 -0.00004 0.00007 -0.00001 0.00000 0.00007 -0.00010 0.00006 0.00008 0.00000 -0.00004 -0.00006 -0.00005 0.00177 0.00958 0.00148 0.00929 -0.00122 0.00659 0.00003 0.00137 -0.00006 0.00128 -0.00014 0.00120 0.00148 0.00105 -0.00263 -0.00275 -0.00293 0.00250 0.00302 0.00232 -0.00605 -0.00553 -0.00623 -0.00336 -0.00331 -0.00326 -0.00322 -0.00320 -0.00315 -0.00020 -0.00051 -0.00070 0.00031 0.00000 -0.00019 0.00036 0.00004 -0.00014 0.00187 0.00053 0.00183 0.00049 -0.00051 -0.00074 -0.00045 -0.00069 -0.00172 -0.00143 -0.00018 0.00011 0.00420 0.00375 0.00466 0.00421 0.00483 0.00438 0.00014 0.00003 0.00038 0.00026 -0.00016 -0.00006 -0.00045 -0.00035 0.00018 0.00008 0.00029 0.00019 -0.00220 -0.00217 -0.00185 -0.00218 -0.00214 -0.00182 -0.00190 -0.00187 -0.00155 -0.00076 -0.00078 -0.00069 -0.00091 -0.00093 -0.00084 -0.00115 -0.00117 -0.00109 0.00037 0.00042 0.00041 0.00043 0.00048 0.00047 0.00035 0.00040 0.00039 3.05985 3.08331 3.52065 3.55577 2.61831 2.83755 2.37428 2.81378 1.95278 2.89199 2.91788 2.10150 2.65075 2.66974 2.64593 2.87597 2.08832 2.08895 2.67226 2.07010 2.67357 2.06772 2.67748 2.06928 2.06860 2.89752 2.08301 2.08784 2.92508 2.09088 2.09215 2.91740 2.09604 2.09501 2.09013 2.08964 2.08821 2.05667 1.92644 1.97178 1.97917 1.92626 1.53832 2.03890 1.93747 1.94447 1.99066 1.85879 1.88524 1.94777 1.97292 1.90039 1.89938 2.02370 2.20641 2.05257 1.93592 2.16916 2.17744 1.93985 1.90789 1.94580 1.89860 1.89622 1.87377 2.08597 2.10359 2.09363 2.04012 2.12191 2.12114 2.16307 1.93054 2.18955 2.11345 2.08374 2.08600 2.09675 2.09105 2.09539 1.93425 1.80735 1.89319 1.95398 1.94302 1.92680 1.94551 1.90821 1.90798 1.91123 1.91461 1.87492 1.95841 1.91258 1.90945 1.91078 1.91046 1.85952 1.93843 1.93731 1.94182 1.87979 1.88201 1.88190 -2.42449 1.61965 1.50757 -0.73147 -0.43722 -2.67627 2.19872 -0.98045 -1.74047 1.36354 0.25470 -2.92447 -0.05928 3.09015 -1.51339 2.67176 0.62464 0.49093 2.61511 -1.58091 2.70481 -1.45419 0.63298 -0.30498 2.87189 -2.37247 0.80440 1.79762 -1.30869 1.11336 -0.98258 -3.05143 -3.11778 1.06946 -0.99938 -1.00411 -3.10006 1.11428 -0.01723 -3.12103 3.09232 -0.01148 3.11780 -0.02592 0.01201 -3.13171 -3.09702 0.05088 0.00184 -3.13344 3.00993 -0.12368 -1.17181 1.97776 0.86277 -2.27084 -0.00365 3.13655 3.14005 -0.00293 0.00711 -3.13514 -3.14079 0.00015 -0.00626 3.13599 3.13673 -0.00421 -3.09601 1.07161 -0.97636 -1.08773 3.07989 1.03191 1.07840 -1.03716 -3.08514 3.12412 0.99762 -1.03515 -1.04526 3.11142 1.07866 1.00833 -1.11818 3.13225 -1.05041 1.04040 3.13615 1.07713 -3.11524 -1.01950 3.10944 -1.08293 1.01281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000041 0.009821 0.002315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494794e-06 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 1 1 4 4 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 6 9 13 16 13 7 21 8 10 20 9 11 12 13 22 23 14 24 15 25 15 26 27 17 28 29 18 30 31 19 32 33 34 35 36 1.6191 1.6314 1.861 1.882 1.3855 1.5015 1.2565 1.4885 1.0331 1.5303 1.544 1.112 1.4026 1.4128 1.4001 1.5218 1.1051 1.1054 1.4141 1.0955 1.4149 1.0942 1.4168 1.095 1.0947 1.5333 1.1023 1.1048 1.5479 1.1064 1.1071 1.5439 1.1092 1.1086 1.106 1.1058 1.105 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 13 1 1 7 6 6 6 8 8 10 7 7 9 1 1 8 7 7 7 13 13 22 8 8 14 9 9 15 4 4 5 11 11 15 12 12 14 4 4 4 17 17 28 16 16 16 18 18 30 17 17 17 19 19 32 18 18 18 34 34 35 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 6 9 6 9 9 16 7 21 21 8 10 20 10 20 20 9 11 11 8 12 12 13 22 23 22 23 23 14 24 24 15 25 25 5 10 10 15 26 26 14 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 117.8322 110.3483 113.1375 113.4197 110.2229 88.1391 116.8143 111.1213 111.6108 114.2013 106.4736 108.0474 111.603 113.0133 108.8879 108.8408 115.9671 126.4071 117.5967 110.8871 124.2991 124.7731 111.1373 109.2974 111.5121 108.7798 108.658 107.3457 119.5151 120.5341 119.9507 116.8815 121.578 121.5396 123.9219 110.628 125.4482 121.0945 119.3823 119.5232 120.1341 119.8094 120.0564 110.8648 103.5401 108.4657 111.938 111.3233 110.3967 111.4543 109.3463 109.3116 109.5079 109.6949 107.437 112.2107 109.579 109.404 109.4798 109.4572 106.5482 111.0601 110.9953 111.2579 107.7061 107.8349 107.8279 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 3 3 9 9 2 2 3 3 6 6 16 16 13 13 13 1 1 1 21 21 21 6 6 10 10 20 20 6 6 6 8 8 8 20 20 20 7 7 11 11 7 7 9 9 1 1 8 8 7 7 22 22 23 23 8 8 24 24 9 9 25 25 11 11 26 26 4 4 4 28 28 28 29 29 29 16 16 16 30 30 30 31 31 31 17 17 17 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 13 13 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 21 7 21 7 21 8 12 8 12 8 12 5 10 17 28 29 8 10 20 8 10 20 9 11 9 11 9 11 13 22 23 13 22 23 13 22 23 1 12 1 12 14 24 14 24 15 25 15 25 4 5 4 5 4 5 15 26 15 26 14 27 14 27 12 27 12 27 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 34 35 36 34 35 36 34 35 -139.0143 92.2503 86.2929 -42.4425 -24.9813 -153.7167 125.9756 -56.254 -99.7184 78.052 14.6014 -167.6282 -3.4815 176.9926 -86.5604 153.2381 35.9569 27.9848 149.6617 -90.7122 155.3208 -83.0023 36.6238 -17.2819 164.7371 -135.7457 46.2733 103.1796 -74.8015 63.8024 -56.2685 -174.7939 -178.6533 61.2758 -57.2496 -57.5519 -177.6228 63.8518 -1.0948 -178.8524 177.0718 -0.6858 178.6659 -1.4424 0.7141 -179.3942 -177.3479 2.9973 0.1159 -179.5389 172.2157 -7.3014 -67.4067 113.0762 49.1566 -130.3605 -0.2174 179.7094 179.8902 -0.183 0.4165 -179.6265 -179.9286 0.0284 -0.3688 179.6743 179.7045 -0.2524 -177.262 61.5231 -55.8356 -62.1977 176.5874 59.2287 61.8968 -59.3182 -176.6769 179.0424 57.2037 -59.2699 -59.8368 178.3244 61.8508 57.8393 -63.9995 179.5269 -60.2052 59.587 179.6647 61.6902 -178.5176 -58.4399 178.1376 -62.0702 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 266.2083999999998 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12.924233 4.471209 4.823672 3.181203 2.610741 2.544956 3.107049 0.000000 8.686562 8.675802 9.513018 5.238275 5.354150 7.146295 7.706344 9.034913 9.592162 6.853472 9.936497 10.880025 5.627840 11.191069 11.622737 4.254130 2.828135 2.197654 1.105782 8.038223 6.597360 6.689961 7.544796 9.791632 11.393553 11.945434 12.648020 4.828187 4.484944 2.618340 3.150279 3.106997 2.545724 1.786060 0.000000 10.253004 10.359515 11.036285 6.002702 6.465399 8.610497 8.979394 10.341942 11.041047 7.983917 11.121048 12.347952 6.666687 12.423248 12.989653 4.740608 3.530612 2.200407 1.105034 9.211182 8.054871 7.903550 8.506373 10.832322 12.937551 13.095144 14.028121 4.959354 4.954175 3.819849 3.814567 2.526509 2.523161 1.786922 1.786634 0.000000 0.6264597 0.1401038 0.1230268 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= 224 224 224 224 224 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 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= 11628 NPrTT= 58419 LenC2= 9624 LenP2D= 29989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1257.21078677712 -1257.12899356674 0.081793210374 -1257.65412519000 -0.525131623262 -1257.71350985174 -0.059384661732 -1257.86883064157 -0.155320789834 -1257.87803287229 -0.009202230724 -1257.88128082396 -0.003247951670 -1257.88164262807 -0.000361804109 -1257.88165562577 -0.000012997693 -1257.88163889563 0.000016730139 -1257.88163779351 0.000001102116 -1257.88163944616 -0.000001652652 -1257.88163951642 -0.000000070256 -1257.88163956229 -0.000000045874 -1257.88163957222 -0.000000009929 -1257.88163957232 -0.000000000102 -1257.88163957238 -0.000000000051 -1257.88163957233 0.000000000050 -1257.88163957 18 1.254696404832e+03 -6.127073167504e+03 2.027325949667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01819351e-01 2.38217466e+00 7.82814084e-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 8 8 8 7 6 6 6 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 -0.034111472 0.093169249 0.069933614 -0.034958986 -0.012489026 -0.192360567 0.072380586 -0.160379493 0.086576530 0.008547587 0.011297207 -0.014380246 -0.008373770 -0.038163641 0.058539103 -0.025436222 0.033883073 0.029367622 -0.003774243 0.001754505 0.002649960 -0.010830144 -0.011651624 0.000157132 0.011149386 0.052200610 0.022045521 0.010235120 0.002047613 -0.008125081 0.003500857 0.005966400 0.001236036 0.013528707 -0.008157376 -0.009981741 0.008712871 0.032355768 -0.047192700 -0.000736057 0.012508999 0.006503560 0.008011215 -0.004436566 -0.005047041 -0.001376074 0.004901516 -0.003530537 -0.000706850 -0.003200114 0.001179133 -0.001720112 0.001777022 0.001641316 -0.005318478 -0.002918805 -0.000256023 0.000874220 -0.000841856 -0.010734163 0.003900852 -0.009177913 -0.004601002 0.000836174 -0.000817486 0.009042207 -0.002616619 -0.001043304 0.003391325 -0.003228648 0.002769459 0.002815834 0.001052643 -0.001593294 -0.001235956 0.001300617 0.001975579 0.000732811 0.003172184 0.000229567 -0.000933881 -0.006815929 -0.002878428 0.002722300 -0.003088503 -0.000870041 0.001107398 -0.001850319 0.002437694 0.001138396 -0.001427796 0.003397072 -0.000101141 0.000548638 0.000653906 -0.000702167 0.000357451 -0.000134213 0.000518720 0.001810350 -0.000010338 -0.006180519 0.002809793 -0.004146085 0.003570478 -0.006359030 -0.000415637 0.000493770 0.192360567 0.031643100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.96251732662 -1257.96262345676 -0.000106130139 -1257.96253239713 0.000091059636 -1257.96262748079 -0.000095083667 -1257.96263341352 -0.000005932723 -1257.96280599990 -0.000172586388 -1257.96280563975 0.000000360152 -1257.96280612028 -0.000000480528 -1257.96280623596 -0.000000115683 -1257.96280632905 -0.000000093086 -1257.96280634302 -0.000000013973 -1257.96280634328 -0.000000000263 -1257.96280634339 -0.000000000110 -1257.96280634333 0.000000000065 -1257.96280634 14 1.252808314459e+03 -6.031025701486e+03 1.980804174416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.300900 -18.822388 -18.780038 -18.762477 -18.759709 -14.030929 -10.049088 -9.981201 -9.965340 -9.964663 -9.959570 -9.947301 -9.943953 -9.941552 -9.940942 -9.940579 -9.907142 -9.906445 -9.890184 -7.891696 -5.910984 -5.910467 -5.908886 -1.025329 -0.974121 -0.948275 -0.873089 -0.861147 -0.812377 -0.747262 -0.733716 -0.724104 -0.711510 -0.676686 -0.645515 -0.614591 -0.595619 -0.565981 -0.560890 -0.535181 -0.511891 -0.492391 -0.476601 -0.473528 -0.465340 -0.445018 -0.437992 -0.432350 -0.424802 -0.419067 -0.414852 -0.403337 -0.394763 -0.391569 -0.382515 -0.378950 -0.361156 -0.357766 -0.353780 -0.347756 -0.342035 -0.336251 -0.318670 -0.310341 -0.301183 -0.293443 -0.270734 -0.269849 -0.264175 -0.257937 -0.248013 -0.244608 -0.240586 -0.229916 -0.214410 -0.085577 -0.080054 -0.074014 -0.063904 -0.042491 0.007363 0.027386 0.033417 0.065848 0.070966 0.078528 0.081180 0.084659 0.092656 0.102625 0.111270 0.115961 0.121797 0.125006 0.126684 0.133798 0.142807 0.148006 0.150560 0.158399 0.165921 0.169579 0.172861 0.180091 0.185218 0.194604 0.203055 0.211454 0.216487 0.220149 0.227681 0.234054 0.249547 0.254493 0.257843 0.263900 0.266973 0.275466 0.283948 0.295059 0.298037 0.307835 0.312920 0.317666 0.321455 0.331637 0.335629 0.337595 0.351446 0.359816 0.369368 0.373456 0.378546 0.386348 0.393993 0.397849 0.401478 0.410039 0.413660 0.423682 0.434733 0.441431 0.458979 0.465791 0.468212 0.473097 0.478560 0.495509 0.508822 0.518260 0.528517 0.553944 0.578693 0.587341 0.590074 0.607343 0.626047 0.632597 0.638746 0.659671 0.666041 0.692717 0.708647 0.728941 0.754588 0.764891 0.778553 0.790529 0.808196 0.817973 0.839850 0.845983 0.859230 0.879220 0.887574 0.895580 0.906072 0.907118 0.936799 0.948164 0.954742 0.965310 0.972494 0.999879 1.008980 1.016328 1.025293 1.069328 1.075576 1.088424 1.103653 1.115140 1.126340 1.137628 1.153426 1.173766 1.197217 1.208881 1.250249 1.258290 1.285835 1.375172 1.379597 1.387607 1.423112 1.458242 1.535526 1.664826 1.730908 5.065497 5.078655 5.099014 7.402234 22.278564 22.400934 22.469849 22.497629 22.543776 22.560664 22.586682 22.624844 22.631854 22.646926 22.649578 22.660315 22.761784 31.459450 41.422954 41.441612 41.497997 41.527994 191.649506 121.098258 29.115525 29.117013 29.118782 29.119198 22.046851 15.957116 15.958569 15.958765 15.950874 15.953406 15.954794 15.954655 15.955816 15.956165 15.954632 15.957596 15.958989 15.957695 18.407765 17.471562 17.474283 17.477607 2.486502 2.539694 2.807422 2.810077 1.889785 1.588962 1.599107 1.546418 1.730035 1.597634 1.643608 2.073249 1.693809 1.583629 1.745646 1.534880 1.290562 1.728369 1.331600 1.452596 1.323778 1.525124 1.544536 1.401618 1.816514 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0.72496 0.68682 0.91023 0.90359 0.88757 0.20913 0.20110 0.17365 0.50808 0.21257 0.48114 0.17014 0.50168 0.21209 0.50701 0.24871 0.51468 0.24402 0.50933 0.21616 0.51440 0.24781 0.51346 0.24089 0.51524 0.25974 0.50984 0.25947 0.51158 0.25989 0.51158 0.28079 0.51378 0.29270 0.51318 0.28292 0.51049 0.27767 0.51031 0.27216 0.51095 0.26890 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 O O O N C C C 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 0.919621 -0.506308 -0.520835 -0.252897 -0.252427 -0.568713 -0.167692 0.504022 -0.230313 -0.517303 -0.380763 -0.250440 0.264630 -0.225942 -0.223725 -0.305895 -0.349554 -0.346427 -0.685685 0.279356 0.348715 0.286231 0.244285 0.241294 0.274517 0.237789 0.245649 0.225019 0.230693 0.228533 0.207629 0.193525 0.203895 0.211840 0.217525 0.220152 0.00000 -8.39649341e-01 3.09125706e+00 1.33316915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1342 7.8572 0.3389 8.1489 -93.5336 -133.5609 -128.5435 16.6662 -4.2509 0.3729 25.0124 -15.0149 -9.9975 16.6662 -4.2509 0.3729 -2.9457 140.6202 39.5178 -30.4962 85.3545 -24.9718 -17.0458 42.0957 20.0388 -2.5068 -8209.5478 -1931.3287 -545.4257 303.4922 -183.2471 442.7425 -78.8630 73.6208 -81.0025 -1877.4042 -1691.6306 -453.5185 -1.0787 3.4163 91.3505 0 -1257.9628063 6.739E-9 7.514E-5 18.5961172,-11.1631996,-7.4329177,12.3908995,-3.1604299,0.2772133 C01 [X(C13H17N1O4S1)] -0.8396493 3.0912571 0.1333169 @ 0.000257658 0.000213295 0.000126459 0.000085791 -0.000008976 -0.000142746 -0.000044572 -0.000100470 0.000045386 -0.000095013 -0.000034595 -0.000141174 -0.000008038 0.000013046 -0.000019553 -0.000198648 -0.000051452 -0.000182934 0.000066950 0.000237518 0.000029931 0.000090250 0.000196116 0.000027654 -0.000189701 -0.000308709 -0.000032512 0.000076065 -0.000098986 -0.000071478 0.000005656 -0.000076526 -0.000026726 0.000007588 0.000073017 -0.000017147 -0.000048879 -0.000010827 0.000120334 0.000009206 0.000004079 -0.000002532 -0.000019202 -0.000023210 -0.000007959 -0.000018143 0.000006426 0.000075090 0.000004446 0.000036978 -0.000035624 0.000021822 -0.000009380 -0.000000302 0.000016094 0.000014834 0.000002491 -0.000023686 -0.000034258 0.000046488 -0.000002532 -0.000041866 0.000127764 -0.000036911 0.000034693 0.000018160 0.000031101 -0.000006042 0.000051907 -0.000006969 -0.000011100 -0.000012881 0.000000617 -0.000003959 0.000000825 0.000002403 -0.000010305 -0.000002344 -0.000001174 -0.000003465 0.000001415 0.000014844 0.000019349 0.000013590 -0.000000600 0.000007081 0.000012153 0.000013493 -0.000008362 -0.000001218 -0.000000576 -0.000016847 -0.000016522 -0.000012556 -0.000001869 0.000006638 -0.000001900 0.000000977 0.000002222 -0.000000280 -0.000004444 0.000003101 -0.000007117 0.000001747 -0.000000885 0.000012513 0.000006492 0.000002930 266.2083999999998 AuxInfo=1/0/N:19,18,17,14,15,11,12,16,10,8,7,9,13,6,5,2,3,4,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:36SO1O1OO1NCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1s8;s7;s8;s9;s4s5s10;s11;s12s14;s4;s16;s17;s18;s7;s6;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000211519 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:19,18,17,14,15,11,12,16,10,8,7,9,13,6,5,2,3,4,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:36SO1O1OO1NCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1s8;s7;s8;s9;s4s5s10;s11;s12s14;s4;s16;s17;s18;s7;s6;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-668.inp" -scrdir="/scratch/" chk=000211519-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 000211519 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 16 16 16 14 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 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 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| 0.000329 0.000087 0.086543 0.028183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.511534e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.4503663709 232 536 232 75 75 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 0 266.2083999999998 AuxInfo=1/0/N:19,18,17,14,15,11,12,16,10,8,7,9,13,6,5,2,3,4,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:36SO1O1OO1NCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1s8;s7;s8;s9;s4s5s10;s11;s12s14;s4;s16;s17;s18;s7;s6;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.619089 0.000000 1.631371 2.783740 0.000000 6.091963 6.847584 7.013514 0.000000 4.647629 5.554772 5.216405 2.332687 0.000000 1.860969 2.860089 2.921971 4.258972 2.860457 0.000000 2.770375 4.022188 3.629942 3.747455 2.842271 1.488453 0.000000 2.718732 3.916147 3.662885 4.949470 4.365487 2.418537 1.530344 0.000000 1.881969 2.925386 2.885436 6.061212 5.181045 2.603372 2.487793 1.402647 0.000000 4.064915 5.005111 5.098895 2.391851 2.472401 2.454285 1.544030 2.563885 3.705311 0.000000 4.061904 5.164404 4.898741 5.386081 5.286727 3.775068 2.627631 1.412806 2.408202 3.148714 0.000000 2.910639 3.546622 3.662306 7.311477 6.571066 3.976804 3.824094 2.483513 1.400116 4.931155 2.857503 0.000000 4.803551 5.680717 5.642440 1.385462 1.256534 2.960827 2.528741 3.903609 4.922478 1.521800 4.599181 6.246363 0.000000 4.632085 5.550228 5.400953 6.744305 6.649247 4.822364 3.894720 2.442194 2.759321 4.501689 1.414129 2.453978 5.980406 0.000000 4.188279 4.886475 4.899373 7.594510 7.201037 4.909277 4.365527 2.841931 2.398650 5.240409 2.465101 1.414857 6.685583 1.416842 0.000000 7.134708 7.820358 7.927705 1.501506 2.780896 5.274489 4.986409 6.316523 7.359885 3.793470 6.837918 8.663986 2.459848 8.213653 9.032446 0.000000 7.366602 7.751119 8.275957 2.499129 3.393868 5.571788 5.647518 6.965338 7.823290 4.507379 7.637744 9.122002 3.242225 8.958238 9.626604 1.533336 0.000000 8.687761 9.040786 9.475567 3.875777 4.544365 6.919296 7.058759 8.434866 9.274937 5.986748 9.125786 10.598986 4.624749 10.466770 11.138435 2.546271 1.547940 0.000000 9.265786 9.363419 10.125060 5.064652 5.584808 7.615856 7.983633 9.311631 10.003666 6.967780 10.089210 11.294277 5.707486 11.372579 11.925509 3.925235 2.566415 1.543885 0.000000 3.274750 4.725451 3.642887 3.982987 2.788138 2.161203 1.111997 2.163390 3.094284 2.174744 3.036309 4.365873 2.744300 4.304585 4.845762 5.076310 5.932227 7.230363 8.282441 0.000000 2.438553 3.347590 3.064744 4.206879 2.342209 1.033063 2.131532 3.325330 3.529020 2.901646 4.651002 4.895233 2.873196 5.759353 5.866123 4.966545 5.213775 6.425928 7.120059 2.404532 0.000000 4.127981 4.736869 5.426101 2.707404 3.126520 2.658965 2.175594 2.819133 3.750113 1.105150 3.379470 4.868856 2.149439 4.564655 5.193557 4.098052 4.499974 6.041169 6.834984 3.087810 3.255328 0.000000 4.876957 5.906132 5.825243 2.566748 3.211687 3.430716 2.204013 2.822215 4.156385 1.105399 2.891895 5.226365 2.148048 4.249904 5.244657 4.025059 4.977383 6.418888 7.519426 2.557412 3.905879 1.780924 0.000000 4.899407 6.043400 5.699169 4.912185 5.159311 4.255215 2.892162 2.183732 3.411897 2.971221 1.095469 3.952869 4.334219 2.178677 3.453576 6.359523 7.305957 8.761619 9.827504 3.140524 5.022216 3.339231 2.346412 0.000000 3.097465 3.370750 3.680392 8.182146 7.287389 4.536353 4.667629 3.469031 2.182204 5.833285 3.951521 1.094178 7.070550 3.455205 2.195139 9.485411 9.836870 11.288613 11.889215 5.199114 5.383268 5.710510 6.229048 5.046941 0.000000 5.725985 6.622277 6.454365 7.294489 7.439734 5.833129 4.792150 3.431757 3.854342 5.205672 2.172173 3.442171 6.677447 1.095023 2.176138 8.774926 9.595290 11.097671 12.050663 5.129794 6.754576 5.269215 4.755500 2.498308 4.358508 0.000000 5.082754 5.618074 5.701060 8.642892 8.294658 5.956285 5.459849 3.936512 3.398956 6.307268 3.453120 2.177143 7.766849 2.181587 1.094659 10.093874 10.673966 12.194312 12.956171 5.919925 6.911429 6.210237 6.267466 4.351328 2.531440 2.504715 0.000000 8.054532 8.778112 8.862279 2.060220 3.759127 6.197601 5.732089 6.962935 8.104756 4.428228 7.297179 9.358721 3.275618 8.652809 9.590457 1.102271 2.197502 2.837886 4.264524 5.786535 5.966258 4.723406 4.408650 6.679626 10.237807 9.098280 10.627479 0.000000 7.067808 7.875929 7.645457 2.127459 2.445347 5.238661 4.986744 6.419913 7.431965 4.053141 7.029704 8.783009 2.581096 8.436787 9.220909 1.104842 2.191767 2.827402 4.264033 4.860387 4.762249 4.575846 4.332769 6.582852 9.581649 9.042350 10.303758 1.812334 0.000000 6.571274 6.863508 7.462290 2.754828 2.914626 4.848936 5.180879 6.529715 7.234203 4.257689 7.374621 8.551773 3.015789 8.670301 9.195706 2.167775 1.106398 2.182673 2.808505 5.516717 4.410671 4.213321 4.947579 7.195822 9.183291 9.407170 10.246661 3.099994 2.519920 0.000000 7.611328 7.870106 8.691043 2.709113 4.067933 5.861393 5.897154 7.062760 7.919201 4.616980 7.633482 9.139051 3.624316 8.884787 9.567295 2.167857 1.107111 2.185615 2.795835 6.342051 5.675114 4.375932 5.020380 7.290966 9.861057 9.467900 10.573908 2.527045 3.097349 1.784353 0.000000 9.491915 9.916106 10.297702 4.149457 5.210995 7.677313 7.640109 8.973982 9.920894 6.446787 9.525060 11.223220 5.130217 10.869225 11.649455 2.768710 2.185650 1.109163 2.180807 7.775625 7.247713 6.526250 6.708682 9.046624 11.976068 11.412119 12.695918 2.607203 3.149800 3.098133 2.545620 0.000000 8.676620 9.128475 9.284586 4.185725 4.379212 6.933461 7.104469 8.561393 9.380972 6.196481 9.320790 10.747093 4.725650 10.694926 11.344219 2.782244 2.182988 1.108630 2.180118 7.126223 6.306996 6.414527 6.659129 8.974385 11.419567 11.362921 12.421940 3.181954 2.608892 2.525195 3.098528 1.777574 0.000000 9.509798 9.510051 10.513196 5.213610 6.060469 7.878354 8.210068 9.433964 10.128711 7.086787 10.134644 11.358373 5.977727 11.364107 11.927926 4.248499 2.834113 2.198668 1.106039 8.626368 7.510332 6.803289 7.593747 9.863385 11.959461 11.998003 12.924233 4.471209 4.823672 3.181203 2.610741 2.544956 3.107049 0.000000 8.686561 8.675802 9.513017 5.238275 5.354150 7.146295 7.706343 9.034913 9.592162 6.853472 9.936496 10.880024 5.627839 11.191069 11.622737 4.254130 2.828134 2.197655 1.105782 8.038223 6.597359 6.689960 7.544795 9.791631 11.393552 11.945433 12.648020 4.828186 4.484944 2.618340 3.150279 3.106997 2.545724 1.786060 0.000000 10.253004 10.359516 11.036286 6.002702 6.465399 8.610498 8.979394 10.341942 11.041047 7.983917 11.121048 12.347952 6.666687 12.423249 12.989654 4.740608 3.530613 2.200407 1.105034 9.211182 8.054871 7.903551 8.506374 10.832322 12.937552 13.095143 14.028122 4.959354 4.954175 3.819849 3.814568 2.526509 2.523162 1.786922 1.786634 0.000000 C13H17NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:19,18,17,14,15,11,12,16,10,8,7,9,13,6,5,2,3,4,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:36SO1O1OO1NCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1s8;s7;s8;s9;s4s5s10;s11;s12s14;s4;s16;s17;s18;s7;s6;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6264596 0.1401038 0.1230268 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= 11628 NPrTT= 58419 LenC2= 9624 LenP2D= 29989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1257.24570147007 -1256.68968962128 0.556011848790 -1257.40015739868 -0.710467777400 -1257.39789793074 0.002259467941 -1257.89757124504 -0.499673314295 -1257.91820686431 -0.020635619267 -1257.94671761494 -0.028510750637 -1257.96003489448 -0.013317279534 -1257.96229896390 -0.002264069421 -1257.96250471237 -0.000205748473 -1257.96253592594 -0.000031213573 -1257.96253862621 -0.000002700265 -1257.96280756529 -0.000268939084 -1257.96280762539 -0.000000060096 -1257.96280767204 -0.000000046655 -1257.96280781309 -0.000000141050 -1257.96280786698 -0.000000053886 -1257.96280787125 -0.000000004267 -1257.96280787166 -0.000000000417 -1257.96280787171 -0.000000000047 -1257.96280787170 0.000000000011 -1257.96280787 21 1.252808281589e+03 -6.031025489110e+03 1.980804033279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605218. 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= 27028 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= 1.18D-14 1.00D-09 XBig12= 3.59D+02 5.64D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.57D+02 3.15D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.66D-01 1.73D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.94D-04 3.29D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.06D-07 3.26D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.88D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.33D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.767 1.978 191.464 13.262 2.413 128.296 362.370 -26.838 393.583 22.637 11.554 286.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.700S 2017-11-19T15:55:32.000+01:00 -88.30090 -18.82239 -18.78005 -18.76248 -18.75971 -14.03093 -10.04909 -9.98120 -9.96534 -9.96466 -9.95957 -9.94730 -9.94396 -9.94156 -9.94094 -9.94058 -9.90714 -9.90644 -9.89018 -7.89170 -5.91099 -5.91047 -5.90889 -1.02533 -0.97412 -0.94828 -0.87309 -0.86115 -0.81238 -0.74726 -0.73372 -0.72411 -0.71151 -0.67669 -0.64552 -0.61459 -0.59562 -0.56598 -0.56089 -0.53518 -0.51189 -0.49239 -0.47660 -0.47353 -0.46534 -0.44502 -0.43799 -0.43235 -0.42480 -0.41907 -0.41485 -0.40333 -0.39476 -0.39157 -0.38251 -0.37895 -0.36116 -0.35777 -0.35378 -0.34776 -0.34204 -0.33625 -0.31867 -0.31034 -0.30118 -0.29344 -0.27073 -0.26985 -0.26418 -0.25794 -0.24802 -0.24461 -0.24059 -0.22991 -0.21441 -0.08557 -0.08005 -0.07402 -0.06391 -0.04249 0.00737 0.02740 0.03342 0.06585 0.07097 0.07853 0.08119 0.08466 0.09266 0.10263 0.11127 0.11596 0.12180 0.12501 0.12668 0.13380 0.14281 0.14801 0.15056 0.15840 0.16593 0.16958 0.17286 0.18009 0.18521 0.19460 0.20307 0.21146 0.21648 0.22015 0.22768 0.23406 0.24955 0.25450 0.25784 0.26391 0.26698 0.27546 0.28397 0.29507 0.29805 0.30785 0.31292 0.31766 0.32146 0.33166 0.33563 0.33759 0.35146 0.35983 0.36937 0.37346 0.37854 0.38635 0.39401 0.39786 0.40150 0.41004 0.41366 0.42369 0.43471 0.44146 0.45898 0.46581 0.46822 0.47310 0.47857 0.49552 0.50883 0.51826 0.52851 0.55394 0.57868 0.58734 0.59007 0.60733 0.62607 0.63261 0.63875 0.65963 0.66604 0.69273 0.70864 0.72893 0.75457 0.76488 0.77856 0.79052 0.80820 0.81797 0.83985 0.84598 0.85925 0.87921 0.88758 0.89558 0.90607 0.90712 0.93680 0.94815 0.95476 0.96531 0.97250 0.99988 1.00898 1.01633 1.02531 1.06933 1.07558 1.08842 1.10366 1.11514 1.12635 1.13763 1.15347 1.17377 1.19722 1.20890 1.25026 1.25831 1.28585 1.37518 1.37960 1.38762 1.42311 1.45825 1.53556 1.66481 1.73089 5.06549 5.07866 5.09899 7.40223 22.27856 22.40093 22.46985 22.49763 22.54377 22.56067 22.58668 22.62485 22.63185 22.64692 22.64958 22.66031 22.76178 31.45945 41.42295 41.44161 41.49799 41.52799 191.64950 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 O O O N C C C 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 0.919664 -0.506332 -0.520903 -0.252854 -0.252399 -0.568671 -0.167586 0.503865 -0.230221 -0.517295 -0.380739 -0.250407 0.264569 -0.225950 -0.223745 -0.306014 -0.349496 -0.346394 -0.685713 0.279301 0.348703 0.286229 0.244294 0.241281 0.274514 0.237790 0.245660 0.225041 0.230726 0.228532 0.207627 0.193514 0.203889 0.211842 0.217531 0.220148 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 S O O O O N C C C C C C C C C C C C C 0.919664 -0.506332 -0.520903 -0.252854 -0.252399 -0.219968 0.111715 0.503865 -0.230221 0.013228 -0.139458 0.024107 0.264569 0.011840 0.021915 0.149753 0.086663 0.051008 -0.036193 0.00000 1.04378338e+00 -3.02687651e+00 -1.67559551e-01 2.30767088e+02 1.97754142e+00 1.91464229e+02 1.32620160e+01 2.41325579e+00 1.28296260e+02 -4.6584 0.0011 0.0012 0.0023 4.2131 9.3298 17.8717 23.0799 43.6703 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 17.8580 22.9852 43.6568 63.9395 71.2666 82.2416 85.2780 97.3611 109.4005 141.9493 160.8166 198.6800 203.4824 219.7944 238.7873 249.6288 293.1718 305.1505 321.6749 379.4106 398.1644 410.5001 431.2143 451.6815 457.0523 479.3398 489.7497 535.6414 577.2159 598.3620 656.3822 672.4549 721.8018 745.9893 762.7083 767.4073 796.1542 817.7625 828.7667 861.5910 880.2238 899.4605 909.9162 931.3348 946.9203 949.8147 956.8176 997.2964 1009.9921 1019.8695 1031.9242 1034.7375 1075.2152 1085.8720 1113.6615 1130.1254 1151.4167 1167.4873 1171.4594 1179.9146 1209.8167 1217.7026 1228.7348 1273.0409 1273.6282 1290.2034 1292.9048 1299.5607 1325.1965 1345.2945 1350.9758 1371.9555 1391.0690 1392.9797 1415.9018 1432.2015 1455.5896 1458.1738 1472.4174 1478.2671 1478.9768 1490.3957 1582.7533 1615.5017 1624.6636 2946.8210 2970.1978 2978.0085 2994.6007 3012.1045 3015.5322 3026.1181 3054.7405 3075.3319 3075.8984 3078.9446 3107.4280 3136.3906 3149.4965 3161.0648 3175.6855 3442.9628 5.1946 4.4571 5.8965 3.8486 2.8531 3.5694 3.6547 6.1784 2.4894 3.5943 6.0834 3.6970 4.4764 6.9769 1.1659 3.9986 6.4948 4.1278 7.7400 3.3014 4.0213 3.3750 3.6314 7.7991 4.3924 5.3576 4.1466 3.1225 4.0871 4.0681 5.9488 4.7039 4.1578 1.0736 1.5989 1.7949 1.4947 2.1044 13.7387 2.0061 1.9532 1.8778 2.7919 2.0738 16.0342 1.5189 1.5664 1.3426 5.8819 2.8488 3.6521 2.3263 2.4532 3.9280 2.4895 1.6871 2.7535 1.8070 1.2693 1.1779 1.3634 1.3134 1.3107 1.2851 1.3801 1.1713 1.0682 1.5543 1.3016 1.4359 1.7191 1.4617 7.1071 1.2278 1.0946 2.2592 1.0992 2.5051 1.0684 1.0454 1.0589 1.0878 6.3951 7.7712 8.5933 1.0820 1.0589 1.0364 1.0597 1.0600 1.1002 1.0580 1.1032 1.1003 1.1011 1.0996 1.1085 1.0870 1.0898 1.0947 1.1005 1.0763 0.0010 0.0014 0.0066 0.0093 0.0085 0.0142 0.0157 0.0345 0.0176 0.0427 0.0927 0.0860 0.1092 0.1986 0.0392 0.1468 0.3289 0.2265 0.4719 0.2800 0.3756 0.3351 0.3978 0.9375 0.5406 0.7253 0.5860 0.5278 0.8023 0.8582 1.5101 1.2532 1.2763 0.3520 0.5480 0.6228 0.5582 0.8291 5.5598 0.8774 0.8916 0.8951 1.3619 1.0598 8.4708 0.8073 0.8449 0.7868 3.5351 1.7458 2.2913 1.4675 1.6710 2.7288 1.8191 1.2695 2.1508 1.4512 1.0263 0.9662 1.1758 1.1475 1.1659 1.2271 1.3190 1.1488 1.0521 1.5466 1.3467 1.5311 1.8486 1.6210 8.1029 1.4037 1.2929 2.7303 1.3722 3.1384 1.3648 1.3460 1.3647 1.4237 9.4390 11.9496 13.3641 5.5359 5.5039 5.4151 5.5988 5.6663 5.8947 5.7082 6.0651 6.1310 6.1377 6.1417 6.3066 6.3001 6.3689 6.4446 6.5394 7.5173 1.1640 0.6261 0.0808 0.1285 0.5984 0.3701 1.1066 0.9984 0.1522 1.0115 1.4159 1.5972 5.6443 3.7947 2.4239 8.7167 30.5704 22.2784 8.2939 6.0082 8.4710 17.0790 17.9911 52.9140 44.5833 45.9551 9.5175 2.8745 14.2058 13.0853 4.9503 2.0799 2.2217 10.0463 31.1138 75.0618 1.1737 3.7847 113.9722 2.1753 2.9748 10.9096 6.2894 37.5497 105.2372 11.8981 7.4248 0.0609 3.3276 9.1322 11.9417 11.4272 4.4536 23.1575 74.8448 32.2688 341.3854 50.2040 22.6081 14.4587 26.3935 10.6180 4.7953 2.9719 14.0399 0.5437 1.4682 50.3396 2.7235 5.6402 60.5756 8.7072 0.5341 9.9986 29.0158 9.7674 9.7144 17.5492 0.7416 11.4404 5.3776 19.9421 0.3782 3.0919 147.1932 19.5426 31.9204 29.4363 20.9824 7.8664 8.2640 43.5331 7.7563 4.3037 62.3477 50.5361 29.5733 2.7293 8.6722 5.6663 17.6993 74.4994 16 8 8 8 8 7 6 6 6 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 0.09 -0.01 -0.04 0.18 -0.05 -0.07 0.06 0.06 -0.08 -0.01 -0.06 -0.03 -0.01 -0.16 0.12 0.06 -0.06 0.05 0.00 -0.06 0.06 -0.01 -0.01 0.03 0.04 0.01 -0.01 -0.02 -0.10 0.08 -0.06 0.00 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