Gaussian 09 GINC-KIMIK2097 CBGUSER 000119484 EM64L-G09RevD.01 25-Aug-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 288.12629999999984 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,21,17,18,19,20,9,10,5,1,2,6,3,7,4,8/E:(5,6)(10,11)(18,20)(19,21)/CRV:8.3,9.3,10.3,11.3,15.1,17.1,19.1,21.1/rA:39O1OOOOO1O1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s9;s10;s10;s1s13;s2s6s14;s3s7s15;s4s8s16;s5s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16945.inp" -scrdir="/scratch/" chk=000119484.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119484 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 16 16 16 16 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 0 0 2 2 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 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 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 R38 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 21 21 17 18 36 19 37 20 38 21 39 18 19 20 11 13 14 12 15 16 12 22 23 24 25 17 26 27 18 28 29 19 30 31 20 32 33 21 34 35 1.2311 1.3573 0.981 1.3574 0.981 1.3574 0.9809 1.4122 0.9724 1.2246 1.2245 1.2245 1.466 1.4525 1.4659 1.4589 1.4637 1.4637 1.5257 1.0983 1.0892 1.0986 1.0894 1.51 1.0964 1.0935 1.5037 1.0974 1.0954 1.5037 1.0957 1.0974 1.5038 1.0936 1.0968 1.5163 1.0936 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 20 21 11 11 13 12 12 15 9 9 9 12 12 22 10 10 10 11 11 24 9 9 9 17 17 26 9 9 9 18 18 28 10 10 10 19 19 30 10 10 10 20 20 32 1 1 13 2 2 6 3 3 7 4 4 8 5 5 5 17 17 34 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 36 37 38 39 13 14 14 15 16 16 12 22 23 22 23 23 11 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 20 32 33 32 33 33 13 21 21 6 14 14 7 15 15 8 16 16 17 34 35 34 35 35 111.8874 111.8826 111.891 107.1892 110.8175 110.0652 110.8171 110.5886 110.5941 110.3157 110.1666 111.2404 107.9251 110.6901 108.5794 108.1369 110.1656 111.4033 108.0089 110.3439 108.8943 107.9352 107.6534 112.5263 114.4835 110.0723 103.7088 108.0055 108.6549 111.6083 113.3275 109.6588 105.6908 107.7027 108.6624 113.1765 111.7792 105.8407 109.6572 107.5278 108.653 114.2272 112.2161 103.2023 110.1786 107.9749 121.0731 122.0996 116.8142 123.2032 112.9513 123.8165 123.2087 112.9453 123.8168 123.2067 112.945 123.8201 110.6175 108.8752 108.8952 108.8055 109.3919 110.249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 37 37 38 38 39 39 39 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 9 9 9 22 22 22 23 23 23 9 9 26 26 27 27 9 9 28 28 29 29 10 10 30 30 31 31 10 10 32 32 33 33 1 1 1 13 13 13 2 2 3 3 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 18 18 19 19 20 20 21 21 21 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 14 7 15 8 16 17 34 35 12 22 23 12 22 23 17 26 27 17 26 27 18 28 29 18 28 29 11 24 25 11 24 25 19 30 31 19 30 31 20 32 33 20 32 33 10 24 25 10 24 25 10 24 25 1 21 1 21 1 21 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 34 35 5 34 35 0.8321 178.9398 0.5912 178.6922 0.6062 178.7383 -179.1113 -59.5986 60.6416 -61.1301 62.002 -179.525 175.9372 -60.9306 57.5423 177.5043 -61.0353 62.7837 -59.9994 61.461 -174.7199 -57.064 63.976 -174.2217 -179.9969 -58.9569 62.8454 -178.4523 58.7456 -59.6278 59.0441 -63.758 177.8686 57.3336 174.5918 -63.8178 179.9997 -62.7421 58.8483 -177.3359 -62.7389 60.5819 60.0012 174.5983 -62.0809 179.2582 -57.3203 60.9765 55.8049 179.2265 -62.4768 -62.7495 60.672 178.9688 -62.3093 118.9863 174.7121 -3.9923 59.3789 -119.3255 121.7396 -60.1661 -0.492 177.6023 -116.3251 61.7691 -118.2536 59.834 119.9004 -62.012 4.1925 -177.7199 -118.2696 59.8492 120.1258 -61.7553 5.0436 -176.8375 1.8931 -117.6616 121.8427 -179.4168 61.0285 -59.4672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11190 LenP2D= 35131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.68D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00131 0.00143 0.00180 0.00304 0.00426 0.00606 0.00647 0.00778 0.00962 0.00991 0.01090 0.01217 0.01616 0.01667 0.02214 0.02254 0.02263 0.02575 0.03717 0.04025 0.04226 0.04546 0.04806 0.04969 0.05124 0.05303 0.05479 0.05585 0.05691 0.06402 0.06424 0.06502 0.06610 0.07164 0.07502 0.09142 0.09307 0.09925 0.10261 0.10279 0.10563 0.12344 0.12563 0.12749 0.13190 0.13438 0.13596 0.13742 0.14081 0.15454 0.16024 0.16160 0.18311 0.19598 0.19855 0.20067 0.20968 0.21503 0.21821 0.22773 0.23171 0.23760 0.24336 0.24531 0.24719 0.25054 0.25062 0.25649 0.25892 0.26852 0.27270 0.30393 0.31087 0.31382 0.31802 0.32276 0.32648 0.33149 0.33387 0.33502 0.33852 0.33988 0.34049 0.34076 0.34189 0.34251 0.34388 0.34507 0.34629 0.35053 0.35246 0.35845 0.36403 0.37662 0.38716 0.38991 0.41136 0.42834 0.44492 0.46135 0.50896 0.51216 0.51272 0.53446 0.53525 0.54183 0.86032 0.90057 0.92687 0.93535 RFO step: Lambda=-1.35223410D-07. 1 2 3 0.00184419 0.00000161 0.00000000 0.00000085 0.00000010 0.00000010 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 R38 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 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 2.38681 2.65324 1.88097 2.64638 1.88114 2.65125 1.88151 2.73207 1.88918 2.35945 2.36352 2.35878 2.80428 2.76934 2.76290 2.80612 2.76358 2.76320 2.92729 2.09728 2.08842 2.09704 2.08400 2.87999 2.12819 2.09219 2.87815 2.11621 2.08715 2.88005 2.08695 2.11806 2.88507 2.08605 2.11818 2.89557 2.10430 2.09431 1.90595 1.91165 1.90996 1.86193 1.97452 2.04883 2.02061 2.04205 1.99589 2.00992 1.93373 1.95095 1.90745 1.87865 1.91765 1.87429 1.94749 1.96389 1.90201 1.90103 1.88257 1.86327 2.02373 1.97247 1.89354 1.84170 1.89372 1.82748 1.97019 1.99496 1.90306 1.86457 1.85850 1.86497 1.98143 1.90819 1.99281 1.85495 1.85594 1.86187 1.99183 1.90406 1.99101 1.87238 1.85715 1.83778 2.17349 2.07148 2.03796 2.13031 1.91111 2.24171 2.12666 1.91033 2.24591 2.13413 1.91252 2.23617 1.95095 1.93362 1.91224 1.87485 1.91887 1.87139 -0.02303 3.12979 0.01282 3.13079 -0.00829 3.10641 -0.19262 1.89780 -2.32415 -1.59747 0.49783 2.57022 2.26105 -1.92683 0.14556 2.64872 -1.50499 0.51352 -1.19765 0.93183 2.95034 -1.09734 1.03851 3.12412 2.77980 -1.36754 0.71807 -2.24834 1.89177 -0.17134 1.60925 -0.53382 -2.59693 1.06824 3.13601 -1.06327 -2.79502 -0.72725 1.35666 -2.65750 -0.56376 1.48555 1.18660 -3.00285 -0.95354 2.85124 -1.25335 0.76272 0.71328 2.89187 -1.37525 -1.32248 0.85612 2.87218 0.41885 -2.74768 -1.77858 1.33808 2.55395 -0.61257 -3.11036 0.04339 0.96551 -2.16392 -1.02274 2.13101 3.01752 -0.14978 0.91933 -2.24797 -1.05989 2.05600 2.95308 -0.21742 0.84166 -2.32884 -1.11851 1.99417 0.16145 -1.96319 2.28917 -2.95673 1.20181 -0.82900 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00006 -0.00005 -0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 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0.00006 0.00005 -0.00012 0.00024 -0.00018 0.00006 0.00005 -0.00013 -0.00005 -0.00013 -0.00024 -0.00015 -0.00029 -0.00006 -0.00032 0.00099 0.00109 0.00096 -0.00153 -0.00139 -0.00131 0.00007 0.00022 0.00030 0.00183 0.00227 0.00200 0.00037 0.00081 0.00054 0.00021 0.00039 0.00026 0.00181 0.00199 0.00185 0.00138 0.00157 0.00164 0.00040 0.00060 0.00067 -0.00050 -0.00034 -0.00043 0.00067 0.00084 0.00075 0.00176 0.00197 0.00209 0.00066 0.00087 0.00099 0.00067 0.00045 0.00036 0.00057 0.00036 0.00027 0.00051 0.00030 0.00021 0.00034 0.00051 0.00023 0.00040 0.00016 0.00034 -0.00083 -0.00095 -0.00099 -0.00111 -0.00091 -0.00103 -0.00106 -0.00122 -0.00127 -0.00142 -0.00113 -0.00129 -0.00022 -0.00050 -0.00049 -0.00078 -0.00044 -0.00072 -0.00034 -0.00030 -0.00020 -0.00051 -0.00047 -0.00036 2.38690 2.65315 1.88097 2.64629 1.88114 2.65118 1.88150 2.73185 1.88913 2.35952 2.36356 2.35879 2.80440 2.76966 2.76296 2.80595 2.76348 2.76303 2.92734 2.09725 2.08839 2.09704 2.08402 2.87984 2.12810 2.09223 2.87805 2.11625 2.08723 2.88005 2.08695 2.11809 2.88515 2.08602 2.11821 2.89567 2.10432 2.09442 1.90593 1.91171 1.91005 1.86191 1.97414 2.04860 2.02010 2.04238 1.99633 2.00990 1.93366 1.95099 1.90743 1.87877 1.91752 1.87434 1.94760 1.96373 1.90216 1.90091 1.88265 1.86321 2.02393 1.97224 1.89339 1.84204 1.89358 1.82745 1.97020 1.99503 1.90300 1.86466 1.85849 1.86487 1.98166 1.90826 1.99271 1.85493 1.85581 1.86181 1.99174 1.90427 1.99100 1.87247 1.85698 1.83776 2.17367 2.07142 2.03784 2.13030 1.91112 2.24170 2.12664 1.91039 2.24587 2.13419 1.91257 2.23605 1.95119 1.93344 1.91230 1.87490 1.91874 1.87133 -0.02316 3.12955 0.01267 3.13049 -0.00834 3.10609 -0.19163 1.89890 -2.32320 -1.59901 0.49644 2.56891 2.26113 -1.92661 0.14586 2.65055 -1.50272 0.51552 -1.19728 0.93264 2.95088 -1.09713 1.03890 3.12437 2.78161 -1.36555 0.71993 -2.24697 1.89334 -0.16969 1.60965 -0.53322 -2.59626 1.06774 3.13568 -1.06369 -2.79435 -0.72641 1.35740 -2.65573 -0.56180 1.48764 1.18727 -3.00198 -0.95254 2.85191 -1.25290 0.76308 0.71386 2.89223 -1.37498 -1.32196 0.85641 2.87239 0.41919 -2.74717 -1.77835 1.33848 2.55412 -0.61224 -3.11119 0.04244 0.96452 -2.16504 -1.02365 2.12998 3.01647 -0.15100 0.91807 -2.24939 -1.06102 2.05470 2.95287 -0.21792 0.84117 -2.32962 -1.11895 1.99345 0.16110 -1.96350 2.28898 -2.95724 1.20134 -0.82937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.006167 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.461933e-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 R38 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 21 21 17 18 36 19 37 20 38 21 39 18 19 20 11 13 14 12 15 16 12 22 23 24 25 17 26 27 18 28 29 19 30 31 20 32 33 21 34 35 1.263 1.404 0.9954 1.4004 0.9955 1.403 0.9957 1.4458 0.9997 1.2486 1.2507 1.2482 1.484 1.4655 1.4621 1.4849 1.4624 1.4622 1.5491 1.1098 1.1051 1.1097 1.1028 1.524 1.1262 1.1071 1.5231 1.1199 1.1045 1.5241 1.1044 1.1208 1.5267 1.1039 1.1209 1.5323 1.1135 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 18 19 20 21 11 11 13 12 12 15 9 9 9 12 12 22 10 10 10 11 11 24 9 9 9 17 17 26 9 9 9 18 18 28 10 10 10 19 19 30 10 10 10 20 20 32 1 1 13 2 2 6 3 3 7 4 4 8 5 5 5 17 17 34 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 36 37 38 39 13 14 14 15 16 16 12 22 23 22 23 23 11 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 20 32 33 32 33 33 13 21 21 6 14 14 7 15 15 8 16 16 17 34 35 34 35 35 109.2032 109.5296 109.4327 106.6806 113.1315 117.389 115.7722 117.0007 114.3559 115.1598 110.7945 111.7811 109.2888 107.6385 109.8734 107.3888 111.5831 112.5225 108.977 108.921 107.8631 106.7575 115.9513 113.014 108.4921 105.5216 108.5022 104.707 112.8836 114.3026 109.0376 106.8317 106.4839 106.8552 113.5277 109.3312 114.1797 106.2809 106.3373 106.6775 114.1236 109.0945 114.0766 107.2794 106.4071 105.2968 124.5317 118.6871 116.7663 122.0576 109.4983 128.4404 121.8489 109.4536 128.6811 122.2765 109.5795 128.123 111.7814 110.7881 109.5631 107.421 109.9431 107.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 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 36 36 37 37 38 38 39 39 39 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 9 9 9 22 22 22 23 23 23 9 9 26 26 27 27 9 9 28 28 29 29 10 10 30 30 31 31 10 10 32 32 33 33 1 1 1 13 13 2 2 3 3 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 18 18 19 19 20 20 21 21 21 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 6 14 7 15 8 16 17 34 35 12 22 23 12 22 23 17 26 27 17 26 27 18 28 29 18 28 29 11 24 25 11 24 25 19 30 31 19 30 31 20 32 33 20 32 33 10 24 25 10 24 25 10 24 25 1 21 1 21 1 21 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 34 35 5 34 -1.3198 179.3238 0.7345 179.3808 -0.4747 177.9841 -11.0362 108.7362 -133.1642 -91.5284 28.5238 147.2626 129.5488 -110.399 8.3398 151.7605 -86.2294 29.4227 -68.6202 53.39 169.0421 -62.8728 59.5021 178.9988 159.271 -78.3541 41.1426 -128.8206 108.3904 -9.817 92.2035 -30.5855 -148.7929 61.2056 179.6803 -60.9206 -160.1429 -41.6682 77.7308 -152.2633 -32.3013 85.1157 67.9874 -172.0506 -54.6336 163.3643 -71.8115 43.7005 40.868 165.6922 -78.7958 -75.7724 49.0518 164.5638 23.9983 -157.4303 -101.9052 76.6662 146.3308 -35.0979 -178.2105 2.4859 55.3199 -123.9837 -58.5984 122.098 172.8914 -8.5817 52.6739 -128.7992 -60.7271 117.7998 169.1992 -12.4571 48.2236 -133.4328 -64.0861 114.2576 9.2502 -112.4827 131.1599 -169.4082 68.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.12629999999984 AuxInfo=1/0/N:11,12,13,14,15,16,21,17,18,19,20,9,10,5,1,2,6,3,7,4,8/E:(5,6)(10,11)(18,20)(19,21)/CRV:8.3,9.3,10.3,11.3,15.1,17.1,19.1,21.1/rA:39O1OOOOO1O1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s9;s10;s10;s1s13;s2s6s14;s3s7s15;s4s8s16;s5s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.681245 0.000000 6.229731 8.179581 0.000000 8.969242 7.010392 5.621754 0.000000 2.682644 6.609375 8.251711 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4.893050 5.273836 4.389719 4.791001 6.498484 3.395775 3.035185 4.343578 2.496778 1.484935 1.549057 0.000000 2.469871 4.843210 5.743002 7.650505 3.851734 4.309623 3.533255 6.845796 1.465470 4.422261 2.461376 3.290508 0.000000 3.066868 2.391343 7.491610 7.308252 5.514102 2.498618 5.405910 7.248574 1.462062 4.942573 2.517134 3.674446 2.479600 0.000000 6.874964 7.760558 2.388619 4.415514 7.785922 5.815806 2.503938 3.100600 4.763590 1.462424 3.676589 2.513073 5.049431 6.075497 0.000000 7.324361 6.615621 4.818121 2.394747 8.945669 4.624612 4.343423 2.498364 4.682227 1.462220 3.325759 2.476696 5.585222 5.557052 2.468809 0.000000 1.263048 5.228161 6.505276 8.963999 2.466185 4.906656 4.492594 8.199830 2.534752 5.594570 3.795824 4.338210 1.524024 3.155666 6.059288 6.778445 0.000000 4.004741 1.404034 8.134587 6.980132 6.628842 1.248565 6.279864 7.388837 2.487799 5.123301 3.083841 3.882538 3.797168 1.523053 6.381712 5.385810 4.349464 0.000000 6.468396 8.145972 1.400405 5.692949 6.914359 6.451201 1.250722 4.004939 4.710266 2.498174 3.882311 3.075225 4.538422 6.136696 1.524055 3.799012 5.464611 6.776616 0.000000 8.583760 7.719028 5.122030 1.402980 10.087161 5.916563 4.933297 1.248212 5.823067 2.508732 4.362420 3.793495 6.613483 6.661989 3.105477 1.526715 7.929821 6.577259 4.309401 0.000000 2.408557 6.754213 6.363262 9.895953 1.445751 6.363155 4.564522 8.837309 3.884656 6.340338 4.922897 5.268100 2.602658 4.655591 6.484830 7.668151 1.532268 5.872481 5.583686 8.738132 0.000000 4.856451 5.211750 4.862506 5.304168 6.317125 4.144012 2.840745 4.458299 2.157802 2.594047 1.109834 2.161753 2.558495 3.205708 3.565465 3.556626 4.051218 4.026054 3.489846 4.270919 4.951662 0.000000 5.022520 3.870735 6.120678 4.806808 7.081411 2.651370 4.358415 4.802034 2.122960 2.896060 1.105146 2.187429 3.338929 2.540125 4.271465 3.224051 4.634194 2.709169 4.729416 4.164972 5.881890 1.784990 0.000000 5.020029 4.867354 5.219161 4.847024 6.883349 2.716596 4.080992 4.889957 2.837280 2.167690 2.178496 1.109706 3.893289 3.718798 3.196345 2.605672 4.731644 3.501579 4.001709 4.097669 5.794682 3.068082 2.443647 0.000000 4.412732 5.768440 3.892253 5.717517 5.685962 3.994078 2.528109 4.993900 2.597891 2.118080 2.159579 1.102805 2.958418 3.955242 2.528836 3.350240 3.761117 4.372562 2.669626 4.612879 4.476428 2.594894 3.066980 1.775758 0.000000 3.030601 5.094837 6.286011 8.058764 4.140815 4.960072 3.983253 7.167025 2.169418 5.066909 2.990726 4.106431 1.126191 2.763906 5.726132 6.187246 2.123569 4.248440 5.105889 7.039638 2.948205 2.779026 3.702113 4.786014 3.911045 0.000000 3.273898 5.749933 4.675830 7.297996 4.093994 4.867458 2.467189 6.224882 2.098232 3.861096 2.495331 2.963405 1.107139 3.400631 4.233385 5.182133 2.149258 4.578935 3.526304 6.132873 2.684211 2.325369 3.547182 3.781587 2.437944 1.768376 0.000000 3.870201 2.578732 7.932882 7.363002 6.133191 3.187499 5.767098 7.294286 2.177007 5.339709 2.863911 4.272354 2.965417 1.119850 6.536035 5.872635 3.830175 2.135767 6.559774 6.777862 5.235118 3.271796 2.658352 4.447219 4.677256 2.830233 3.855040 0.000000 2.306919 2.593465 8.054299 8.376561 4.842946 3.163036 5.940314 8.252109 2.100225 5.822745 3.442687 4.468162 2.608753 1.104473 6.836684 6.536005 2.731502 2.119945 6.757355 7.693419 4.226210 4.067206 3.619753 4.482434 4.529874 2.851345 3.671795 1.786387 0.000000 7.931737 8.568659 2.541673 3.982032 8.803556 6.626994 3.195955 2.375933 5.693605 2.104177 4.474898 3.443088 5.994948 6.953982 1.104365 2.603432 7.083227 7.221951 2.118035 2.675860 7.475267 4.230716 4.921935 4.074602 3.608345 6.568925 5.161909 7.309976 7.779245 0.000000 6.994053 8.057439 2.613033 4.940206 7.848896 5.970984 3.155853 3.938640 5.183021 2.176628 4.278453 2.866802 5.491372 6.488431 1.120828 2.947828 6.284397 6.663540 2.130729 3.779903 6.660672 4.382924 4.890549 3.254605 2.672706 6.312131 4.705018 7.098162 7.165936 1.785032 0.000000 7.057025 5.722339 5.738286 2.531077 8.947330 3.821882 4.905787 3.223369 4.321518 2.100644 3.019657 2.542709 5.436633 4.941072 3.399078 1.103888 6.644530 4.588598 4.588834 2.133217 7.712602 3.444186 2.583453 2.433870 3.595011 5.991909 5.250329 5.195081 5.968028 3.661611 3.861155 0.000000 7.780981 7.079449 5.098569 2.648277 9.397871 4.915226 4.981928 3.133764 5.347282 2.175262 4.133836 3.008657 6.282291 6.207166 2.772940 1.120893 7.326959 5.856170 4.260628 2.134011 8.193965 4.513492 4.060473 2.817454 3.731722 7.004275 5.873516 6.651976 7.127023 2.870897 2.830755 1.768569 0.000000 3.060626 7.240340 5.492667 9.534977 2.114934 6.490823 3.954584 8.379010 4.082004 5.872426 4.886621 4.916847 2.906937 5.106488 5.803945 7.250692 2.146977 6.203933 4.848595 8.321316 1.113549 4.904498 5.930408 5.474642 3.979029 3.479933 2.596578 5.774255 4.843435 6.792320 5.876407 7.437600 7.691848 0.000000 3.188367 7.196994 6.398856 10.054280 2.095583 6.933889 4.512961 8.831812 4.226416 6.580556 5.135234 5.655325 2.786379 4.986943 6.704129 7.939299 2.175896 6.352328 5.654144 8.860170 1.108263 4.933819 6.083705 6.330264 4.939858 2.730616 2.770562 5.352770 4.633378 7.609006 7.030445 8.005237 8.577390 1.788584 0.000000 5.434419 0.995369 10.021667 7.998937 8.123652 2.397158 8.230890 8.833288 4.443373 6.811888 4.961493 5.678340 5.679877 3.265026 8.131057 6.780418 6.046413 1.970132 8.668605 7.893598 7.572438 5.871831 4.359982 5.105042 6.239105 6.014943 6.526868 3.501857 3.503904 8.905731 8.354528 5.830456 7.125097 7.991976 8.079663 0.000000 7.524866 9.895551 0.995457 7.346397 7.269197 8.295478 2.396419 5.390541 6.298372 4.450646 5.687181 4.974930 5.762450 7.748556 3.265360 5.667095 6.421805 8.543146 1.970814 5.962349 6.064415 5.172651 6.603780 5.868716 4.363687 6.210166 4.659037 8.159784 8.220740 3.471155 3.520262 6.526339 6.022563 5.187180 5.989760 10.476063 0.000000 10.341040 8.811274 6.880318 0.995654 11.978850 7.169445 6.835553 2.403621 7.493973 4.459176 6.039057 5.641598 8.387085 8.118966 5.018527 3.270184 9.747964 7.854753 6.205365 1.972097 10.628914 5.948618 5.591241 5.787065 6.535230 8.717361 7.990996 8.089761 9.199434 4.411023 5.601078 3.474686 3.541343 10.262229 10.715003 8.852912 7.716871 0.000000 2.095208 6.704076 8.076353 11.188745 0.999709 6.661623 6.368242 10.412458 4.792139 7.719111 6.104167 6.443721 3.873250 5.113965 7.987459 8.919726 2.358540 6.096953 7.282277 10.144808 1.979732 6.397590 6.912768 6.681467 5.704411 4.251614 4.321288 5.807595 4.325286 9.043735 8.006855 8.822280 9.329196 2.677569 2.793177 7.447992 7.845570 12.001657 0.000000 0.3239467 0.1696885 0.1172501 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= 236 236 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11161 LenP2D= 34795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.26D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1139.26853286483 -1139.41517131396 -0.146638449126 -1139.55986869745 -0.144697383491 -1138.57908242189 0.980786275559 -1139.72377357929 -1.144691157399 -1139.79240752213 -0.068633942838 -1139.80769693610 -0.015289413975 -1139.80801464012 -0.000317704021 -1139.80803202422 -0.000017384094 -1139.80804211567 -0.000010091449 -1139.80791623507 0.000125880592 -1139.80791583036 0.000000404717 -1139.80791647034 -0.000000639986 -1139.80791649698 -0.000000026637 -1139.80791650631 -0.000000009326 -1139.80791650646 -0.000000000152 -1139.80791650663 -0.000000000177 -1139.80791650666 -0.000000000023 -1139.80791651 18 1.136511620246e+03 -6.226355275998e+03 2.173418464698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 2818572288 MDV= 2356850898 LenX= 2356850898 LenY= 2356789941 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77101959e-01 -1.03231841e-01 -1.16222424e+00 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 8 8 8 8 8 8 8 8 7 7 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 1 0.007003179 0.001695800 0.028671884 -0.003760763 -0.008059129 -0.031345867 0.002740790 0.006679313 0.030924789 -0.008461763 -0.003283096 0.031109894 0.016741453 0.001680878 0.024009212 -0.005586240 -0.012158423 0.036762658 0.003041493 0.015286758 -0.037318517 -0.013418664 -0.002661721 -0.037183920 -0.006142379 0.000250187 0.006135062 -0.002893394 -0.007979954 -0.009125036 -0.000051783 0.005638319 0.010248393 0.003930594 -0.005017784 -0.008036078 0.015660256 0.006286734 0.001828116 -0.000767073 -0.003307315 -0.003477683 -0.003030654 0.005597907 0.005533008 -0.012053395 -0.005807852 0.001186057 0.010218316 0.006708026 -0.013988625 0.012032088 0.013060475 -0.002326587 -0.006208390 -0.015775143 0.002995843 0.014345576 0.004733114 0.004989627 -0.004965697 -0.000052366 -0.001181848 -0.005315998 0.000824622 -0.011944113 -0.000152786 -0.007695318 0.002411455 0.005189822 -0.000985244 0.011694675 0.000532955 0.007503713 -0.002363904 -0.002143388 0.001372500 -0.016136647 -0.009165516 -0.000375524 0.003617980 0.000540615 -0.002049139 -0.012853123 0.004667434 0.006290124 0.005179776 -0.004029787 -0.006263540 -0.004608790 -0.000739242 0.001186533 0.011868062 0.009367000 0.001238789 -0.003991251 -0.000145941 -0.002171357 0.012020426 -0.011844515 0.006556785 -0.011334273 -0.009499832 -0.009374068 -0.011766695 -0.002797715 -0.010618055 0.005877122 0.002941587 0.011000924 -0.005198693 -0.011134652 -0.002577473 -0.005635467 0.015356411 0.002621000 -0.007246924 0.037318517 0.011256299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.87133439359 -1139.87138237540 -0.000047981819 -1139.87137979157 0.000002583833 -1139.87138310404 -0.000003312467 -1139.87138317718 -0.000000073143 -1139.87138320263 -0.000000025450 -1139.87138320427 -0.000000001637 -1139.87138320476 -0.000000000494 -1139.87138320475 0.000000000014 -1139.87138320 9 1.134891106505e+03 -6.169342292164e+03 2.146381177611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 2818572288 MDV= 2356850898 LenX= 2356850898 LenY= 2356789941 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823896 -18.822478 -18.815204 -18.783843 -18.783714 -18.781478 -18.774125 -18.757338 -14.008640 -14.005302 -10.053713 -10.050487 -10.043707 -10.007688 -9.960301 -9.956270 -9.952277 -9.947470 -9.944986 -9.920612 -9.920428 -1.031934 -1.029510 -1.022327 -0.982572 -0.951637 -0.950347 -0.942756 -0.926029 -0.863434 -0.853158 -0.713147 -0.711605 -0.703869 -0.672546 -0.645636 -0.611683 -0.575782 -0.573433 -0.539504 -0.521752 -0.501328 -0.473362 -0.467183 -0.466439 -0.456581 -0.451035 -0.444501 -0.438115 -0.433030 -0.431832 -0.426889 -0.423212 -0.419261 -0.408780 -0.403078 -0.399632 -0.383786 -0.378996 -0.372124 -0.364249 -0.358301 -0.351186 -0.348445 -0.346477 -0.340910 -0.337759 -0.330987 -0.322083 -0.305422 -0.289789 -0.289130 -0.287213 -0.281343 -0.251294 -0.245845 -0.241484 -0.232440 -0.219537 -0.181549 -0.171096 -0.083568 -0.065289 -0.062875 -0.055344 0.023604 0.027704 0.031728 0.045902 0.059768 0.070887 0.081988 0.088159 0.101505 0.104425 0.111522 0.119631 0.121678 0.125171 0.125970 0.134123 0.139801 0.146913 0.151051 0.152947 0.157254 0.161336 0.164589 0.169187 0.177854 0.181251 0.189274 0.190050 0.199192 0.211703 0.219305 0.225692 0.229431 0.231031 0.242240 0.248557 0.252682 0.276677 0.280337 0.290358 0.293416 0.297215 0.304046 0.311394 0.330627 0.339279 0.346620 0.353293 0.356228 0.362159 0.368657 0.374278 0.385222 0.392425 0.395341 0.400767 0.409830 0.421061 0.427683 0.433247 0.444838 0.455347 0.472096 0.478206 0.480042 0.489614 0.498502 0.502738 0.507107 0.533727 0.540763 0.568946 0.595883 0.602137 0.605842 0.610821 0.623593 0.631903 0.636704 0.651200 0.662607 0.668827 0.680404 0.696031 0.709853 0.740846 0.752190 0.761035 0.769602 0.774204 0.788205 0.801439 0.807366 0.818149 0.833640 0.843656 0.846434 0.854876 0.864444 0.878356 0.881257 0.887387 0.893475 0.911094 0.925128 0.932643 0.945506 0.950575 0.969508 0.996145 1.003231 1.014400 1.034704 1.039840 1.049677 1.071420 1.077631 1.111807 1.123631 1.141038 1.157233 1.164303 1.200345 1.207766 1.237204 1.300223 1.334583 1.353340 1.378411 1.425568 1.498992 1.524482 1.553760 1.562573 1.569024 1.595521 1.653621 1.672509 1.691046 1.701243 22.357135 22.372966 22.378484 22.411902 22.525954 22.562583 22.565933 22.588179 22.607359 22.632857 22.660412 31.520777 31.529324 41.436947 41.438795 41.445748 41.481021 41.502775 41.509035 41.519135 41.525581 29.116063 29.116193 29.116167 29.117402 29.116953 29.117128 29.117051 29.118843 22.049338 22.049204 15.957731 15.957674 15.957633 15.955735 15.957467 15.956610 15.956372 15.955862 15.956236 15.958214 15.957351 2.509981 2.512200 2.510173 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|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|39 H 1S|2S 1.13255 0.85915 0.97578 0.87726 1.14322 1.22364 0.99674 0.33382 0.37622 0.32269 1.13237 0.85937 0.95432 0.89049 1.22090 1.02586 1.19693 0.45804 0.24903 0.42716 1.13237 0.85937 0.95468 0.88988 1.21999 0.99894 1.22573 0.44908 0.21748 0.46165 1.13237 0.85937 0.95444 0.88907 1.06779 1.14793 1.22797 0.28688 0.38369 0.46538 1.13235 0.85950 0.94725 0.89948 1.01456 1.16856 1.25870 0.29319 0.41881 0.45386 1.13254 0.85916 0.97688 0.85535 1.04780 1.26826 1.06048 0.31108 0.44350 0.28094 1.13252 0.85919 0.97372 0.85836 1.04053 1.29587 1.04568 0.27297 0.45480 0.31811 1.13255 0.85915 0.97826 0.85531 1.21462 1.12030 1.03878 0.39904 0.32925 0.30343 1.15922 0.83112 0.81523 0.72786 0.90982 0.89966 1.24482 0.06363 0.03132 0.42012 1.15922 0.83114 0.81449 0.72312 0.90480 0.88578 1.26658 0.06081 0.01460 0.44743 1.17436 0.81416 0.73631 0.63433 0.76805 0.94843 0.90905 0.03293 0.19110 0.14953 1.17436 0.81414 0.73578 0.64411 0.77433 0.94480 0.90691 0.03856 0.21009 0.15259 1.17425 0.81413 0.72668 0.68981 0.90106 0.86757 0.89852 0.11279 0.11713 0.18126 1.17425 0.81419 0.73249 0.65909 0.94220 0.82154 0.90538 0.19149 0.05299 0.15763 1.17425 0.81419 0.73250 0.65782 0.94533 0.80279 0.91918 0.18972 0.03161 0.17282 1.17426 0.81420 0.73333 0.65235 0.85333 0.89542 0.91537 0.08048 0.14150 0.17266 1.17471 0.81383 0.80060 0.33626 0.85451 0.88532 0.69140 0.08480 0.04343 0.12330 1.17472 0.81392 0.81560 0.22747 0.76127 0.81868 0.82961 0.12261 0.10782 0.13232 1.17473 0.81391 0.81676 0.22618 0.80455 0.82626 0.77606 0.11651 0.09001 0.14631 1.17473 0.81394 0.81506 0.22622 0.85750 0.76855 0.78395 0.13121 0.09036 0.14449 1.17434 0.81421 0.74265 0.62282 0.77231 0.89891 0.94636 0.07409 0.12165 0.19707 0.51154 0.24584 0.51755 0.27628 0.51178 0.22636 0.51665 0.26603 0.50156 0.27433 0.50434 0.19902 0.50465 0.26377 0.50148 0.19632 0.50297 0.20532 0.50385 0.26127 0.50722 0.21718 0.50399 0.25858 0.50551 0.26611 0.50842 0.26061 0.47289 0.14689 0.47227 0.14576 0.47203 0.14552 0.47043 0.16527 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 39 O O O O O O O O N N 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 H -0.241081 -0.414481 -0.409172 -0.414908 -0.446261 -0.235988 -0.251738 -0.230703 -0.102806 -0.107960 -0.358243 -0.395662 -0.483196 -0.451233 -0.440203 -0.432888 0.191844 0.195977 0.208713 0.193995 -0.364413 0.242623 0.206173 0.261855 0.217326 0.224106 0.296649 0.231579 0.302198 0.291711 0.234880 0.275592 0.237434 0.228381 0.230969 0.380221 0.381968 0.382441 0.364301 0.00000 -1.36486259e+00 -4.74720299e-01 -1.51834177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4691 -1.2066 -0.3859 3.6932 -138.4076 -112.0550 -123.5782 -4.9876 -5.9471 1.3344 -13.7273 12.6253 1.1020 -4.9876 -5.9471 1.3344 -227.7012 -25.2399 20.7510 -48.0833 -115.8564 24.9166 0.5705 2.7143 7.2244 -14.4945 -6897.8115 -2780.8647 -472.4281 -0.5401 252.1589 -350.5319 -31.5992 134.2428 183.5540 -1937.1833 -1211.5127 -636.3683 127.4729 218.8222 -1.4773 0 -1139.8713832 7.785E-9 2.723E-5 -10.205904,9.3865721,0.8193319,-3.7081478,-4.4215221,0.9920809 C01 [X(C11H18N2O8)] -1.3648626 -0.4747203 -0.1518342 @ 0.000024402 -0.000003264 0.000017365 -0.000007091 0.000002397 -0.000009480 -0.000001450 0.000004638 -0.000007398 -0.000004061 0.000003304 -0.000004484 -0.000023399 -0.000012553 0.000022051 0.000000035 0.000004880 0.000003000 -0.000001222 -0.000002685 0.000013253 0.000002331 0.000011804 0.000014643 -0.000054016 0.000001779 0.000094566 0.000008711 -0.000026158 0.000099629 -0.000029239 -0.000016274 -0.000072316 -0.000043473 0.000024744 -0.000044734 0.000106271 0.000009619 -0.000021881 -0.000015761 -0.000010806 -0.000016235 0.000017866 -0.000064943 -0.000049084 0.000057061 0.000035458 -0.000068410 -0.000062722 -0.000065398 0.000000451 0.000006417 0.000006046 0.000004842 0.000003465 0.000012691 -0.000004678 0.000007746 -0.000023044 -0.000003336 0.000025061 -0.000000076 -0.000021668 0.000010764 0.000000730 0.000007381 0.000003127 0.000016214 0.000008022 0.000005890 -0.000007159 -0.000001424 0.000002041 0.000003033 0.000012490 -0.000034081 -0.000000329 -0.000003261 -0.000002436 0.000008221 0.000004482 0.000017372 -0.000000819 -0.000009921 0.000016627 -0.000001784 0.000004418 -0.000012793 0.000008116 0.000007684 0.000000057 0.000003026 0.000004693 -0.000012726 -0.000001747 0.000024815 -0.000020339 0.000006529 0.000022140 0.000027400 0.000010978 0.000011725 0.000005090 0.000008850 -0.000004063 0.000002949 0.000008708 -0.000000389 -0.000003224 -0.000003252 0.000002161 0.000003263 -0.000000847 0.000010760 -0.000025912 0.000049374 -0.000047809 288.12629999999984 AuxInfo=1/0/N:11,12,13,14,15,16,21,17,18,19,20,9,10,5,1,2,6,3,7,4,8/E:(5,6)(10,11)(18,20)(19,21)/CRV:8.3,9.3,10.3,11.3,15.1,17.1,19.1,21.1/rA:39O1OOOOO1O1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s9;s10;s10;s1s13;s2s6s14;s3s7s15;s4s8s16;s5s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000119484 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H18N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.12629999999984 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,21,17,18,19,20,9,10,5,1,2,6,3,7,4,8/E:(5,6)(10,11)(18,20)(19,21)/CRV:8.3,9.3,10.3,11.3,15.1,17.1,19.1,21.1/rA:39O1OOOOO1O1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s9;s10;s10;s1s13;s2s6s14;s3s7s15;s4s8s16;s5s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18890.inp" -scrdir="/scratch/" chk=000119484-Freq.chk nprocshared=8 mem=21GB #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 000119484 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 16 16 16 16 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000186 0.000051 0.078509 0.027658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.1985897315 246 576 246 81 81 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 39 39 39 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 0 288.12629999999984 AuxInfo=1/0/N:11,12,13,14,15,16,21,17,18,19,20,9,10,5,1,2,6,3,7,4,8/E:(5,6)(10,11)(18,20)(19,21)/CRV:8.3,9.3,10.3,11.3,15.1,17.1,19.1,21.1/rA:39O1OOOOO1O1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s9;s10;s10;s1s13;s2s6s14;s3s7s15;s4s8s16;s5s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.672970 0.000000 7.535628 9.512971 0.000000 9.498823 7.973070 6.484017 0.000000 2.692487 7.336289 7.605467 11.212379 0.000000 4.629313 2.321883 7.765992 6.237883 7.171954 0.000000 5.597608 7.594713 2.318172 6.299860 5.953227 6.180034 0.000000 9.000551 8.556954 4.622113 2.323081 10.236690 6.853253 4.660847 0.000000 2.935260 3.699276 6.047583 6.687029 4.994261 2.891901 3.980656 6.290687 0.000000 6.287004 6.465090 3.698923 3.704757 7.653983 4.559143 2.917451 2.926871 3.791783 0.000000 4.366060 4.372030 5.280502 5.261303 6.183258 3.074392 3.386715 4.829008 1.483960 2.509363 0.000000 4.893050 5.273836 4.389718 4.791001 6.498484 3.395775 3.035185 4.343578 2.496777 1.484935 1.549057 0.000000 2.469871 4.843211 5.743001 7.650505 3.851735 4.309624 3.533255 6.845796 1.465470 4.422261 2.461376 3.290508 0.000000 3.066867 2.391344 7.491609 7.308251 5.514102 2.498619 5.405909 7.248574 1.462062 4.942573 2.517134 3.674446 2.479599 0.000000 6.874964 7.760559 2.388618 4.415515 7.785922 5.815806 2.503937 3.100601 4.763590 1.462424 3.676588 2.513073 5.049431 6.075497 0.000000 7.324361 6.615620 4.818121 2.394747 8.945669 4.624612 4.343422 2.498365 4.682226 1.462220 3.325759 2.476696 5.585222 5.557051 2.468810 0.000000 1.263048 5.228161 6.505275 8.964000 2.466185 4.906656 4.492595 8.199830 2.534752 5.594570 3.795824 4.338210 1.524025 3.155665 6.059288 6.778445 0.000000 4.004741 1.404035 8.134586 6.980132 6.628842 1.248565 6.279864 7.388837 2.487798 5.123301 3.083841 3.882537 3.797168 1.523053 6.381712 5.385810 4.349464 0.000000 6.468396 8.145971 1.400405 5.692949 6.914359 6.451201 1.250722 4.004940 4.710266 2.498174 3.882310 3.075225 4.538422 6.136695 1.524054 3.799012 5.464611 6.776615 0.000000 8.583761 7.719028 5.122030 1.402980 10.087162 5.916564 4.933297 1.248212 5.823068 2.508733 4.362420 3.793496 6.613483 6.661989 3.105478 1.526716 7.929822 6.577259 4.309402 0.000000 2.408558 6.754214 6.363261 9.895953 1.445751 6.363156 4.564522 8.837309 3.884656 6.340338 4.922897 5.268100 2.602659 4.655591 6.484830 7.668150 1.532268 5.872481 5.583686 8.738133 0.000000 4.856451 5.211751 4.862505 5.304168 6.317126 4.144013 2.840745 4.458300 2.157802 2.594047 1.109834 2.161753 2.558494 3.205708 3.565465 3.556626 4.051218 4.026054 3.489845 4.270919 4.951662 0.000000 5.022520 3.870735 6.120678 4.806808 7.081411 2.651370 4.358415 4.802034 2.122961 2.896060 1.105147 2.187430 3.338929 2.540125 4.271466 3.224051 4.634194 2.709169 4.729416 4.164972 5.881890 1.784990 0.000000 5.020028 4.867354 5.219161 4.847024 6.883349 2.716596 4.080992 4.889957 2.837279 2.167691 2.178495 1.109706 3.893288 3.718797 3.196345 2.605672 4.731643 3.501578 4.001708 4.097669 5.794682 3.068082 2.443647 0.000000 4.412733 5.768441 3.892253 5.717518 5.685962 3.994078 2.528109 4.993901 2.597891 2.118080 2.159579 1.102805 2.958418 3.955242 2.528836 3.350240 3.761118 4.372562 2.669625 4.612880 4.476428 2.594895 3.066981 1.775758 0.000000 3.030601 5.094837 6.286011 8.058764 4.140816 4.960073 3.983253 7.167025 2.169419 5.066909 2.990726 4.106431 1.126191 2.763906 5.726132 6.187246 2.123569 4.248439 5.105889 7.039639 2.948206 2.779026 3.702113 4.786014 3.911046 0.000000 3.273898 5.749934 4.675829 7.297996 4.093995 4.867459 2.467190 6.224882 2.098231 3.861096 2.495331 2.963405 1.107139 3.400630 4.233384 5.182133 2.149258 4.578935 3.526303 6.132874 2.684211 2.325369 3.547182 3.781587 2.437944 1.768376 0.000000 3.870201 2.578733 7.932882 7.363002 6.133192 3.187499 5.767098 7.294287 2.177008 5.339709 2.863912 4.272354 2.965417 1.119850 6.536035 5.872635 3.830175 2.135766 6.559774 6.777862 5.235119 3.271796 2.658352 4.447219 4.677256 2.830233 3.855040 0.000000 2.306918 2.593466 8.054298 8.376561 4.842946 3.163037 5.940314 8.252109 2.100226 5.822745 3.442687 4.468162 2.608753 1.104473 6.836684 6.536005 2.731502 2.119945 6.757354 7.693420 4.226210 4.067207 3.619753 4.482433 4.529875 2.851345 3.671795 1.786388 0.000000 7.931738 8.568660 2.541673 3.982033 8.803557 6.626995 3.195955 2.375933 5.693605 2.104178 4.474898 3.443089 5.994949 6.953983 1.104366 2.603433 7.083228 7.221952 2.118036 2.675861 7.475267 4.230717 4.921935 4.074603 3.608345 6.568925 5.161910 7.309977 7.779246 0.000000 6.994053 8.057439 2.613032 4.940206 7.848896 5.970984 3.155853 3.938640 5.183021 2.176627 4.278452 2.866801 5.491371 6.488430 1.120828 2.947827 6.284397 6.663539 2.130729 3.779903 6.660671 4.382923 4.890549 3.254605 2.672705 6.312131 4.705018 7.098162 7.165936 1.785032 0.000000 7.057024 5.722339 5.738286 2.531077 8.947331 3.821882 4.905786 3.223369 4.321518 2.100644 3.019656 2.542709 5.436632 4.941072 3.399078 1.103888 6.644529 4.588598 4.588833 2.133217 7.712602 3.444186 2.583452 2.433870 3.595011 5.991908 5.250329 5.195080 5.968028 3.661611 3.861154 0.000000 7.780980 7.079448 5.098569 2.648278 9.397871 4.915226 4.981928 3.133765 5.347282 2.175262 4.133836 3.008657 6.282291 6.207166 2.772941 1.120893 7.326959 5.856170 4.260628 2.134011 8.193965 4.513492 4.060473 2.817455 3.731721 7.004275 5.873516 6.651976 7.127023 2.870897 2.830755 1.768570 0.000000 3.060627 7.240340 5.492667 9.534978 2.114934 6.490824 3.954584 8.379010 4.082004 5.872426 4.886621 4.916847 2.906937 5.106488 5.803945 7.250692 2.146977 6.203932 4.848595 8.321317 1.113548 4.904498 5.930408 5.474642 3.979029 3.479932 2.596578 5.774255 4.843434 6.792321 5.876407 7.437600 7.691848 0.000000 3.188367 7.196995 6.398856 10.054281 2.095583 6.933889 4.512961 8.831813 4.226416 6.580556 5.135234 5.655325 2.786380 4.986943 6.704129 7.939299 2.175897 6.352327 5.654143 8.860170 1.108263 4.933819 6.083705 6.330263 4.939859 2.730616 2.770562 5.352770 4.633378 7.609006 7.030445 8.005237 8.577390 1.788584 0.000000 5.434419 0.995368 10.021666 7.998936 8.123652 2.397158 8.230891 8.833288 4.443373 6.811888 4.961494 5.678340 5.679877 3.265027 8.131057 6.780418 6.046413 1.970132 8.668604 7.893598 7.572438 5.871831 4.359982 5.105042 6.239106 6.014943 6.526868 3.501857 3.503905 8.905731 8.354528 5.830456 7.125097 7.991976 8.079664 0.000000 7.524866 9.895551 0.995458 7.346397 7.269197 8.295479 2.396418 5.390541 6.298371 4.450646 5.687180 4.974930 5.762449 7.748556 3.265360 5.667095 6.421805 8.543146 1.970814 5.962349 6.064415 5.172651 6.603780 5.868716 4.363687 6.210166 4.659037 8.159784 8.220739 3.471155 3.520262 6.526339 6.022563 5.187180 5.989760 10.476063 0.000000 10.341039 8.811273 6.880317 0.995654 11.978850 7.169444 6.835553 2.403620 7.493973 4.459175 6.039056 5.641597 8.387084 8.118966 5.018527 3.270184 9.747964 7.854752 6.205365 1.972096 10.628914 5.948617 5.591240 5.787064 6.535230 8.717360 7.990996 8.089760 9.199434 4.411022 5.601077 3.474686 3.541343 10.262229 10.715002 8.852911 7.716871 0.000000 2.095208 6.704077 8.076353 11.188746 0.999709 6.661624 6.368242 10.412459 4.792140 7.719111 6.104167 6.443721 3.873251 5.113965 7.987459 8.919726 2.358541 6.096953 7.282277 10.144809 1.979732 6.397591 6.912769 6.681467 5.704411 4.251614 4.321288 5.807596 4.325286 9.043736 8.006855 8.822280 9.329196 2.677569 2.793177 7.447993 7.845570 12.001657 0.000000 C11H18N2O8 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 0 288.12629999999984 AuxInfo=1/0/N:11,12,13,14,15,16,21,17,18,19,20,9,10,5,1,2,6,3,7,4,8/E:(5,6)(10,11)(18,20)(19,21)/CRV:8.3,9.3,10.3,11.3,15.1,17.1,19.1,21.1/rA:39O1OOOOO1O1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s9;s10;s10;s1s13;s2s6s14;s3s7s15;s4s8s16;s5s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239467 0.1696885 0.1172501 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= 13203 NPrTT= 67656 LenC2= 11161 LenP2D= 34795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.26D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1139.35805500832 -1139.50107047164 -0.143015463325 -1139.64240978028 -0.141339308637 -1138.55953302936 1.082876750921 -1139.77158412285 -1.212051093492 -1139.85939031263 -0.087806189778 -1139.87071366674 -0.011323354110 -1139.87107122991 -0.000357563168 -1139.87108493100 -0.000013701098 -1139.87110371892 -0.000018787912 -1139.87135511146 -0.000251392546 -1139.87135502972 0.000000081744 -1139.87135543937 -0.000000409651 -1139.87135553926 -0.000000099887 -1139.87135555595 -0.000000016693 -1139.87135555625 -0.000000000305 -1139.87135555648 -0.000000000222 -1139.87135555649 -0.000000000017 -1139.87135556 18 1.134891153473e+03 -6.169342285840e+03 2.146381187079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 2818572288 MDV= 2356850490 LenX= 2356850490 LenY= 2356789533 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063822. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.00D+02 4.53D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D+02 3.27D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.90D-01 3.75D-02. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.47D-04 8.01D-04. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.41D-08 1.14D-05. 12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.36D-12 1.44D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.28D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.402 -1.712 180.769 4.226 -6.050 118.573 275.753 18.600 291.335 18.136 -22.914 225.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2511.200S 2017-08-25T17:02:43.000+02:00 -18.82389 -18.82248 -18.81521 -18.78383 -18.78370 -18.78148 -18.77415 -18.75733 -14.00867 -14.00528 -10.05371 -10.05049 -10.04371 -10.00767 -9.96030 -9.95628 -9.95228 -9.94746 -9.94499 -9.92061 -9.92043 -1.03193 -1.02951 -1.02233 -0.98257 -0.95163 -0.95035 -0.94276 -0.92603 -0.86344 -0.85316 -0.71314 -0.71161 -0.70387 -0.67255 -0.64563 -0.61168 -0.57578 -0.57344 -0.53950 -0.52175 -0.50133 -0.47336 -0.46718 -0.46644 -0.45658 -0.45103 -0.44450 -0.43811 -0.43303 -0.43183 -0.42689 -0.42321 -0.41926 -0.40878 -0.40308 -0.39963 -0.38378 -0.37899 -0.37212 -0.36425 -0.35830 -0.35119 -0.34844 -0.34648 -0.34091 -0.33776 -0.33099 -0.32208 -0.30542 -0.28978 -0.28913 -0.28721 -0.28135 -0.25129 -0.24584 -0.24150 -0.23244 -0.21953 -0.18156 -0.17110 -0.08357 -0.06529 -0.06288 -0.05535 0.02360 0.02770 0.03173 0.04592 0.05976 0.07089 0.08199 0.08816 0.10150 0.10441 0.11152 0.11963 0.12168 0.12517 0.12597 0.13412 0.13980 0.14691 0.15105 0.15294 0.15725 0.16133 0.16460 0.16918 0.17786 0.18124 0.18927 0.19005 0.19918 0.21169 0.21931 0.22569 0.22943 0.23103 0.24223 0.24854 0.25268 0.27671 0.28036 0.29033 0.29339 0.29722 0.30402 0.31140 0.33064 0.33927 0.34661 0.35327 0.35621 0.36215 0.36863 0.37427 0.38520 0.39243 0.39535 0.40077 0.40982 0.42106 0.42767 0.43323 0.44481 0.45533 0.47209 0.47821 0.48005 0.48959 0.49854 0.50272 0.50712 0.53374 0.54081 0.56896 0.59589 0.60214 0.60584 0.61084 0.62359 0.63190 0.63668 0.65120 0.66260 0.66884 0.68042 0.69604 0.70986 0.74084 0.75218 0.76104 0.76959 0.77419 0.78819 0.80143 0.80734 0.81812 0.83362 0.84364 0.84644 0.85487 0.86444 0.87834 0.88126 0.88740 0.89348 0.91110 0.92513 0.93265 0.94549 0.95054 0.96951 0.99614 1.00323 1.01441 1.03472 1.03985 1.04968 1.07143 1.07763 1.11181 1.12363 1.14103 1.15721 1.16430 1.20036 1.20775 1.23721 1.30023 1.33459 1.35335 1.37842 1.42556 1.49896 1.52448 1.55376 1.56258 1.56902 1.59552 1.65362 1.67250 1.69103 1.70124 22.35713 22.37297 22.37848 22.41191 22.52595 22.56258 22.56594 22.58818 22.60736 22.63286 22.66041 31.52075 31.52934 41.43695 41.43879 41.44575 41.48103 41.50278 41.50903 41.51915 41.52557 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 39 O O O O O O O O N N 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 H -0.241130 -0.414492 -0.409162 -0.414900 -0.446308 -0.236017 -0.251682 -0.230675 -0.102687 -0.107920 -0.358445 -0.395702 -0.483109 -0.451291 -0.440258 -0.433011 0.191925 0.196081 0.208610 0.194004 -0.364304 0.242654 0.206219 0.261888 0.217365 0.224060 0.296614 0.231587 0.302184 0.291762 0.234889 0.275611 0.237457 0.228353 0.230923 0.380217 0.381981 0.382429 0.364285 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 O O O O O O O O N N C C C C C C C C C C C -0.241130 -0.034276 -0.027181 -0.032472 -0.082023 -0.236017 -0.251682 -0.230675 -0.102687 -0.107920 0.090429 0.083551 0.037565 0.082479 0.086393 0.080057 0.191925 0.196081 0.208610 0.194004 0.094971 0.00000 -1.35598648e+00 4.49521632e-01 2.64866653e-01 1.79401573e+02 -1.71197273e+00 1.80769372e+02 4.22618672e+00 -6.05017705e+00 1.18573153e+02 -10.5964 -4.3511 0.0005 0.0008 0.0009 4.5993 13.3052 18.6947 29.7877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2158 18.6508 29.7674 32.8247 39.9962 41.3285 45.6794 49.6924 55.7471 60.8037 65.6466 101.8128 152.1004 156.0887 184.5752 191.2446 220.2317 234.4006 242.2741 277.9809 292.7729 313.3759 327.6073 343.4667 371.7941 388.8191 397.5397 462.0328 475.3862 480.6426 483.6093 495.1797 504.5516 515.0110 596.0468 608.3969 622.4296 630.0863 635.1364 650.3110 689.7877 765.9140 796.4047 821.0498 833.9810 859.9269 877.9849 899.3413 908.7258 965.1352 970.7264 978.7184 999.9384 1019.2731 1028.5492 1038.6888 1047.8698 1053.9177 1067.4999 1103.6068 1143.6787 1151.6415 1160.0166 1182.6291 1219.0806 1241.6453 1245.2909 1246.3249 1253.5014 1261.1344 1267.6750 1283.1351 1289.5983 1295.9915 1321.2516 1341.8685 1374.7827 1376.2620 1379.3022 1390.4583 1394.7716 1395.7784 1431.8084 1432.5259 1443.1206 1445.0126 1450.4286 1476.9026 1483.4207 1623.0451 1663.8638 1673.0676 1675.1325 2793.9851 2844.5182 2850.5060 2856.7404 2935.3376 2962.6882 2976.5539 3006.4936 3019.4775 3044.2011 3049.1644 3051.4780 3057.0167 3077.6020 3425.3309 3515.6434 3519.6076 3520.3128 7.3369 7.1328 6.7460 7.7078 8.7182 5.4113 6.6776 11.1635 6.1062 6.0103 6.4706 3.3894 3.4681 2.6440 3.2322 3.0217 4.8153 4.4002 5.4033 3.1558 4.6945 3.2602 4.1566 3.8245 3.2287 3.7830 1.5090 2.0844 1.8848 2.1857 2.4187 2.3694 2.7126 3.4094 3.7723 3.2108 1.6915 1.7104 1.4486 2.9966 3.9890 1.3068 2.0086 4.7906 4.1793 4.0479 4.2770 3.9689 3.0099 2.6269 2.4699 2.3006 3.0990 2.6966 2.9911 2.5636 2.5661 2.8269 2.2691 2.2843 1.9725 1.8042 1.6454 1.3009 1.5207 1.1978 1.3763 1.4073 1.3813 1.5852 1.3439 1.8631 2.1088 1.5053 1.4895 1.6682 1.3460 1.3769 1.5984 1.5246 1.5334 1.5171 1.0968 1.0960 1.0858 1.1110 1.0959 1.1103 1.0861 7.4578 8.1982 8.3098 8.3836 1.0702 1.0713 1.0702 1.0704 1.0667 1.0644 1.0669 1.0916 1.0857 1.0959 1.0856 1.0846 1.0856 1.0974 1.0643 1.0641 1.0642 1.0641 0.0005 0.0015 0.0035 0.0049 0.0082 0.0054 0.0082 0.0162 0.0112 0.0131 0.0164 0.0207 0.0473 0.0380 0.0649 0.0651 0.1376 0.1424 0.1869 0.1437 0.2371 0.1886 0.2628 0.2658 0.2630 0.3370 0.1405 0.2622 0.2510 0.2975 0.3333 0.3423 0.4069 0.5328 0.7896 0.7002 0.3861 0.4001 0.3443 0.7467 1.1183 0.4517 0.7506 1.9027 1.7126 1.7636 1.9425 1.8913 1.4644 1.4417 1.3713 1.2984 1.8256 1.6506 1.8644 1.6295 1.6601 1.8500 1.5235 1.6392 1.5201 1.4098 1.3045 1.0720 1.3316 1.0880 1.2575 1.2879 1.2787 1.4854 1.2724 1.8073 2.0663 1.4896 1.5320 1.7698 1.4988 1.5366 1.7916 1.7367 1.7575 1.7414 1.3248 1.3251 1.3323 1.3668 1.3583 1.4269 1.4081 11.5750 13.3722 13.7047 13.8606 4.9223 5.1070 5.1235 5.1468 5.4154 5.5044 5.5691 5.8133 5.8322 5.9839 5.9465 5.9501 5.9776 6.1239 7.3572 7.7492 7.7670 7.7698 0.5463 0.4002 1.9510 0.3501 0.2786 1.2145 0.2216 1.3277 1.4432 0.3343 2.4001 10.4390 0.5911 5.0578 3.6929 5.3128 2.9691 3.3571 4.8297 0.3136 1.0604 21.4744 19.3582 8.5170 9.5675 1.8412 79.5763 45.3157 25.8471 15.1083 37.6154 4.4599 87.2783 9.8067 47.3553 25.4455 72.7763 60.4964 207.8703 36.9824 4.5282 16.3249 2.4507 20.7939 7.8675 0.4204 15.6155 3.4577 14.0956 65.7150 102.5831 51.4061 25.9662 39.9904 433.6296 545.6010 106.6693 15.4368 16.8055 13.6695 56.2775 1.4323 34.9393 30.1881 7.6248 28.5671 8.9993 35.0915 87.4431 14.8211 1.7668 0.7571 18.9801 19.8311 4.1768 20.2407 12.6392 89.3490 18.3539 12.2163 3.9685 30.4782 53.0549 2.6329 7.4887 15.6545 19.1847 0.2009 12.8770 77.4450 234.0012 280.9389 196.4336 87.0527 65.3344 111.0208 81.0878 45.2490 14.4387 56.0001 22.3574 11.2149 18.8469 11.6991 8.5568 3.9598 34.1704 25.7317 27.9769 33.8797 28.0783 8 8 8 8 8 8 8 8 7 7 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 1 -0.01 -0.06 0.07 0.08 0.01 -0.13 0.08 0.02 -0.21 -0.03 -0.08 0.26 -0.08 -0.08 0.23 0.07 0.02 -0.12 0.05 0.01 -0.14 0.05 -0.13 0.10 -0.02 0.05 -0.05 -0.01 0.02 -0.01 -0.02 0.10 -0.06 -0.03 0.07 -0.04 -0.07 0.05 0.01 0.01 0.04 -0.07 0.01 0.03 -0.08 -0.05 0.01 0.09 -0.05 -0.01 0.08 0.05 0.03 -0.11 0.05 0.02 -0.14 0.00 -0.07 0.14 -0.10 -0.02 0.16 -0.04 0.14 -0.04 0.01 0.12 -0.09 -0.07 0.07 -0.05 -0.01 0.09 -0.04 -0.11 0.07 0.02 -0.09 0.06 0.01 0.02 0.07 -0.08 0.01 0.00 -0.06 0.02 0.00 -0.07 0.00 0.09 -0.09 -0.06 0.01 0.12 -0.10 0.06 0.11 -0.09 -0.03 0.14 -0.16 0.02 0.17 0.11 0.00 -0.15 0.11 0.01 -0.26 0.00 -0.13 0.30 -0.04 -0.11 0.21 0.08 0.03 0.02 -0.12 -0.02 0.03 -0.18 -0.01 -0.03 0.10 0.11 0.12 0.26 0.11 0.22 -0.10 -0.02 0.00 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