Gaussian 09 GINC-KIMIK2073 CBGUSER 000153336 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7976.inp" -scrdir="/scratch/" chk=000153336.chk nprocshared=4 mem=3GB #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 000153336 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 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 17 18 18 19 19 21 21 21 16 21 9 13 29 14 30 15 31 20 35 8 9 22 23 11 12 10 13 14 15 24 17 25 18 19 16 17 26 20 27 20 28 32 33 34 1.3622 1.4262 1.2464 1.363 0.9706 1.363 0.9726 1.3622 0.973 1.361 0.9727 1.5091 1.5367 1.0972 1.0975 1.3861 1.3861 1.4584 1.3948 1.3949 1.3949 1.0868 1.395 1.0863 1.3949 1.3949 1.3949 1.3948 1.0845 1.3949 1.0872 1.3948 1.0872 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 13 14 15 20 8 8 8 9 9 22 7 7 11 2 2 7 9 9 13 8 8 15 8 8 17 3 3 10 4 4 10 5 5 11 1 1 15 12 12 16 13 13 20 14 14 20 6 6 18 1 1 1 32 32 33 1 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 29 30 31 35 9 22 23 22 23 23 11 12 12 7 10 10 13 14 14 15 24 24 17 25 25 10 18 18 10 19 19 11 16 16 15 17 17 16 26 26 20 27 27 20 28 28 18 19 19 32 33 34 33 34 34 117.0252 110.6547 109.114 108.3083 108.9195 114.1474 110.5915 109.8113 108.2583 108.1875 105.4522 119.3749 119.353 121.2721 119.7685 120.4481 119.7834 119.9974 119.9956 120.007 119.3701 120.8659 119.7639 119.3574 121.0934 119.549 120.9782 119.0216 120.0002 120.9488 119.0583 119.9928 119.4597 120.5436 119.9966 120.556 119.4449 119.999 120.0048 115.9296 124.0656 119.9935 119.6609 120.3456 119.9999 120.4573 119.5428 119.9842 120.0092 120.0066 111.6265 111.6232 107.1072 112.3906 106.8559 106.8551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 29 29 30 30 31 31 35 35 9 9 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 11 11 2 2 7 7 9 9 14 14 9 9 13 13 8 8 24 24 8 8 25 25 3 3 10 10 4 4 10 10 5 5 11 11 1 1 15 15 13 13 27 27 14 14 28 28 1 1 1 1 1 3 3 4 4 5 5 6 6 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 21 21 21 13 13 14 14 15 15 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 15 17 32 33 34 10 18 10 19 11 16 18 19 11 12 11 12 11 12 2 10 2 10 2 10 15 24 15 24 17 25 17 25 13 14 13 14 3 18 3 18 4 19 4 19 5 16 5 16 16 26 16 26 20 27 20 27 20 28 20 28 1 17 1 17 12 26 12 26 6 19 6 19 6 18 6 18 -179.9984 0.0162 63.34 -63.3825 179.9801 2.1297 -177.9203 179.3688 -0.6874 179.9751 -0.0382 -0.0302 -179.9911 -90.0001 89.9907 32.3581 -147.6511 148.3262 -31.683 -118.6536 61.4347 117.7206 -62.191 3.9108 -176.0009 179.9732 -0.1252 -0.0174 179.8841 -179.9928 -0.1579 -0.0022 179.8327 -89.9136 90.0449 89.9975 -90.044 -0.107 179.9435 179.9345 -0.015 -0.0002 -179.9435 179.9583 0.015 -179.9887 0.0246 0.1087 -179.878 0.0146 179.9503 -179.8229 0.1128 -179.9496 0.0492 0.0008 179.9997 -179.9452 0.0492 -0.0008 179.9935 0.0157 -179.999 -179.9977 -0.0124 179.9781 0.0479 -0.0073 -179.9375 -179.9476 0.0133 0.0535 -179.9855 179.9476 -0.0133 -0.0468 179.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10466 LenP2D= 33914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00314 0.00868 0.01270 0.01380 0.01624 0.01719 0.01980 0.02037 0.02141 0.02154 0.02157 0.02157 0.02159 0.02163 0.02166 0.02170 0.02180 0.02191 0.02197 0.02198 0.02215 0.02223 0.02283 0.02330 0.02429 0.03376 0.05943 0.06595 0.09401 0.09965 0.10689 0.12704 0.12851 0.14684 0.15169 0.15740 0.15974 0.15990 0.15998 0.16006 0.16029 0.16065 0.16267 0.16567 0.16939 0.19952 0.21769 0.22164 0.22611 0.23500 0.24121 0.24318 0.24677 0.24788 0.25001 0.25185 0.25780 0.26511 0.28392 0.30093 0.31436 0.32228 0.33730 0.33948 0.34164 0.34184 0.34199 0.35017 0.35141 0.35234 0.35316 0.35553 0.36560 0.38137 0.40149 0.41362 0.42477 0.42565 0.43398 0.44316 0.45261 0.46173 0.46290 0.46651 0.47153 0.47599 0.48263 0.51753 0.52165 0.52629 0.52760 0.52850 0.53198 0.53606 0.54777 0.69151 0.77873 1.51913 RFO step: Lambda=-3.99405928D-08. 1 2 3 0.00208561 0.00000153 0.00000000 0.00000092 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.67117 2.76449 2.46693 2.58072 2.00452 2.64829 1.87065 2.64693 1.87885 2.63899 1.87022 2.90046 2.87878 2.07537 2.08810 2.67838 2.67718 2.76863 2.75815 2.71904 2.65438 2.06578 2.67492 2.06959 2.67066 2.65102 2.68975 2.66039 2.06807 2.65575 2.06841 2.67733 2.06917 2.09171 2.09171 2.07844 2.05116 1.85128 1.92743 1.88711 1.93921 1.93619 1.91798 1.91499 1.93778 1.84579 1.90975 2.09961 2.10068 2.08273 2.02277 2.07640 2.18338 2.05785 2.19943 2.02589 2.09799 2.11131 2.07387 2.10808 2.08435 2.09076 2.10728 2.05071 2.12519 2.06628 2.08280 2.13403 2.09505 2.09192 2.09621 1.97263 2.21307 2.09748 2.08387 2.09010 2.10921 2.07856 2.06438 2.14024 2.08254 2.12661 2.07403 2.14267 2.02049 2.12000 1.93637 1.93643 1.84178 1.91483 1.91668 1.91661 -3.14098 -0.00085 1.06784 -1.06540 -3.14035 -0.00916 3.13491 -3.07650 0.07740 -3.13431 0.00845 0.00459 3.13952 -2.15711 1.00396 -0.00757 -3.12968 2.09300 -1.02911 -1.59472 1.50831 2.55037 -0.62978 0.48054 -2.69961 -3.11881 0.02666 0.00349 -3.13421 3.11868 -0.02110 -0.00362 3.13979 0.04286 -3.10465 -3.05909 0.07659 -0.01959 3.11941 3.12733 -0.01685 0.03343 -3.12086 -3.11398 0.01492 3.14120 -0.00156 -0.00420 3.13623 0.00178 -3.13839 3.14155 0.00138 -3.13761 0.00273 0.00649 -3.13635 3.12609 -0.01103 -0.00269 -3.13981 -0.00282 3.14012 3.13994 -0.00031 -3.13984 0.00031 0.00020 3.14035 3.14136 0.00681 0.00108 -3.13348 3.13937 -0.00879 -0.00656 3.12846 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00007 0.00000 0.00004 -0.00003 -0.00007 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00006 -0.00007 -0.00036 -0.00038 -0.00065 -0.00077 -0.00002 -0.00004 0.00020 0.00018 0.00018 0.00016 0.00017 0.00014 0.00018 0.00016 0.00032 0.00040 0.00033 0.00041 0.00031 0.00039 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00011 0.00033 0.00002 0.00025 0.00017 0.00020 -0.00003 0.00000 -0.00025 -0.00013 -0.00003 0.00009 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00007 0.00000 -0.00008 -0.00012 -0.00021 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 0.00002 0.00004 0.00008 0.00006 0.00016 0.00014 -0.00002 -0.00003 -0.00002 0.00001 -0.00016 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00008 0.00003 -0.00006 0.00004 0.00002 -0.00002 -0.00006 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00005 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00007 -0.00002 -0.00006 0.00006 -0.00012 0.00000 -0.00007 0.00013 -0.00003 0.00010 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00007 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00007 0.00006 0.00005 -0.00028 -0.00017 -0.00074 -0.00070 -0.00015 -0.00014 0.00036 0.00043 0.00154 0.00152 0.00161 0.00159 0.00169 0.00167 0.00074 0.00045 0.00074 0.00045 0.00057 0.00028 0.00003 0.00007 0.00005 0.00009 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 -0.00003 0.00033 0.00027 0.00016 0.00004 0.00021 0.00009 0.00009 0.00005 0.00003 0.00000 -0.00004 -0.00005 -0.00007 -0.00008 0.00001 0.00003 0.00003 0.00005 -0.00021 -0.00018 -0.00010 -0.00006 -0.00011 -0.00014 -0.00007 -0.00011 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00008 0.00002 0.00005 -0.00002 0.00000 0.00006 0.00004 0.00010 -0.00001 -0.00003 -0.00002 0.00001 -0.00020 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00003 -0.00005 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00003 -0.00019 0.00002 -0.00007 0.00014 0.00000 0.00010 -0.00003 0.00002 0.00001 0.00005 0.00001 -0.00007 -0.00004 0.00007 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00006 0.00005 0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00063 -0.00055 -0.00139 -0.00147 -0.00017 -0.00018 0.00056 0.00060 0.00172 0.00167 0.00179 0.00174 0.00188 0.00183 0.00106 0.00086 0.00107 0.00086 0.00088 0.00067 0.00003 0.00006 0.00007 0.00011 0.00000 -0.00002 -0.00005 -0.00007 0.00014 0.00031 0.00035 0.00052 0.00033 0.00024 0.00018 0.00009 -0.00016 -0.00008 0.00000 0.00009 -0.00007 -0.00006 -0.00010 -0.00009 0.00002 0.00001 0.00003 0.00003 -0.00024 -0.00022 -0.00015 -0.00013 -0.00011 -0.00023 -0.00019 -0.00031 0.00002 0.00004 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00009 0.00005 0.00006 0.00002 0.00008 0.00012 0.00020 0.00024 2.67116 2.76446 2.46690 2.58073 2.00432 2.64830 1.87065 2.64694 1.87884 2.63899 1.87022 2.90053 2.87881 2.07532 2.08813 2.67839 2.67717 2.76859 2.75813 2.71904 2.65440 2.06576 2.67490 2.06959 2.67063 2.65105 2.68974 2.66041 2.06807 2.65575 2.06841 2.67734 2.06916 2.09172 2.09171 2.07844 2.05120 1.85128 1.92741 1.88709 1.93924 1.93600 1.91801 1.91493 1.93792 1.84578 1.90985 2.09958 2.10070 2.08275 2.02283 2.07641 2.18331 2.05781 2.19950 2.02587 2.09798 2.11134 2.07385 2.10807 2.08432 2.09080 2.10730 2.05065 2.12524 2.06633 2.08276 2.13403 2.09504 2.09194 2.09621 1.97267 2.21305 2.09746 2.08389 2.09010 2.10919 2.07855 2.06439 2.14024 2.08255 2.12658 2.07404 2.14266 2.02051 2.12000 1.93638 1.93644 1.84178 1.91480 1.91666 1.91662 -3.14096 -0.00085 1.06784 -1.06539 -3.14036 -0.00980 3.13437 -3.07789 0.07593 -3.13448 0.00827 0.00515 3.14012 -2.15539 1.00563 -0.00579 -3.12795 2.09488 -1.02728 -1.59366 1.50917 2.55144 -0.62892 0.48141 -2.69894 -3.11879 0.02672 0.00357 -3.13411 3.11868 -0.02112 -0.00367 3.13972 0.04300 -3.10434 -3.05874 0.07711 -0.01926 3.11965 3.12751 -0.01677 0.03327 -3.12093 -3.11398 0.01501 3.14112 -0.00162 -0.00430 3.13613 0.00179 -3.13838 3.14158 0.00141 -3.13785 0.00251 0.00634 -3.13648 3.12599 -0.01125 -0.00288 -3.14012 -0.00280 3.14016 3.13994 -0.00028 -3.13982 0.00034 0.00020 3.14035 3.14145 0.00685 0.00114 -3.13345 3.13946 -0.00866 -0.00636 3.12870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.006904 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.506305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 17 18 18 19 19 21 21 21 16 21 9 13 29 14 30 15 31 20 35 8 9 22 23 11 12 10 13 14 15 24 17 25 18 19 16 17 26 20 27 20 28 32 33 34 1.4135 1.4629 1.3054 1.3657 1.0607 1.4014 0.9899 1.4007 0.9942 1.3965 0.9897 1.5349 1.5234 1.0982 1.105 1.4173 1.4167 1.4651 1.4596 1.4389 1.4046 1.0932 1.4155 1.0952 1.4133 1.4029 1.4234 1.4078 1.0944 1.4054 1.0946 1.4168 1.095 1.1069 1.1069 1.0999 -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 = -0.0001|-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 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 16 13 14 15 20 8 8 8 9 9 22 7 7 11 2 2 7 9 9 13 8 8 15 8 8 17 3 3 10 4 4 10 5 5 11 1 1 15 12 12 16 13 13 20 14 14 20 6 6 18 1 1 1 32 32 33 1 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 29 30 31 35 9 22 23 22 23 23 11 12 12 7 10 10 13 14 14 15 24 24 17 25 25 10 18 18 10 19 19 11 16 16 15 17 17 16 26 26 20 27 27 20 28 28 18 19 19 32 33 34 33 34 34 117.523 106.0706 110.4334 108.1237 111.1085 110.9357 109.8924 109.721 111.0266 105.7558 109.4207 120.2989 120.36 119.3318 115.8964 118.969 125.0987 117.9061 126.0179 116.0752 120.2061 120.9694 118.8242 120.784 119.4243 119.7916 120.7385 117.4968 121.7645 118.3891 119.3358 122.2711 120.0377 119.8584 120.1039 113.0233 126.7999 120.1767 119.3971 119.7538 120.849 119.0927 118.2802 122.627 119.321 121.8455 118.833 122.766 115.7655 121.4673 110.9456 110.949 105.5262 109.7115 109.8179 109.8139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 29 29 30 30 31 31 35 35 9 9 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 11 11 2 2 7 7 9 9 14 14 9 9 13 13 8 8 24 24 8 8 25 25 3 3 10 10 4 4 10 10 5 5 11 11 1 1 15 15 13 13 27 27 14 14 28 1 1 1 1 1 3 3 4 4 5 5 6 6 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 16 16 21 21 21 13 13 14 14 15 15 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 15 17 32 33 34 10 18 10 19 11 16 18 19 11 12 11 12 11 12 2 10 2 10 2 10 15 24 15 24 17 25 17 25 13 14 13 14 3 18 3 18 4 19 4 19 5 16 5 16 16 26 16 26 20 27 20 27 20 28 20 28 1 17 1 17 12 26 12 26 6 19 6 19 6 18 6 -179.965 -0.0485 61.1827 -61.0428 -179.9286 -0.525 179.6173 -176.2707 4.4349 -179.5827 0.4839 0.2629 179.8811 -123.5934 57.5229 -0.4339 -179.3176 119.92 -58.9637 -91.3708 86.4201 146.1255 -36.0836 27.5327 -154.6764 -178.6949 1.5277 0.2002 -179.5771 178.6871 -1.2088 -0.2073 179.8967 2.4557 -177.8834 -175.2728 4.3881 -1.1223 178.7292 179.183 -0.9655 1.9157 -178.8119 -178.4179 0.8546 179.9773 -0.0895 -0.2407 179.6926 0.1018 -179.8165 179.9974 0.0791 -179.7719 0.1564 0.3719 -179.6998 179.1118 -0.6317 -0.154 -179.8976 -0.1616 179.9158 179.905 -0.0176 -179.8994 0.018 0.0116 179.929 179.9869 0.3901 0.0619 -179.5349 179.8729 -0.5036 -0.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.275259 0.000000 8.388315 3.380951 0.000000 5.188366 3.381423 4.799354 0.000000 2.779697 6.761295 6.705924 4.823724 0.000000 8.388636 6.331748 4.763195 4.763834 6.538655 0.000000 5.643362 2.411791 3.553751 3.554727 4.881192 6.511380 0.000000 4.134251 3.490621 4.670469 3.196662 3.641991 6.603829 1.509117 0.000000 6.426550 1.246408 2.827104 2.826543 5.615458 5.609075 1.536659 2.556578 0.000000 6.541694 2.350071 2.400090 2.399796 5.327817 4.150666 2.591268 3.180722 1.458410 0.000000 3.663986 4.504899 4.834450 3.478457 2.381221 6.064652 2.500149 1.386077 3.371085 3.451313 0.000000 3.655411 3.962713 5.866999 3.471697 4.152027 7.578083 2.499864 1.386070 3.370704 4.156985 2.415988 0.000000 7.577164 3.221710 1.363019 3.667734 5.942591 3.658408 3.429090 4.208738 2.471138 1.394815 4.240108 5.357825 0.000000 5.961078 3.222694 3.668024 1.362970 4.937600 3.658601 3.429530 3.445867 2.471213 1.394927 3.506942 4.176559 2.416072 0.000000 2.394471 5.667867 6.148725 3.976024 1.362193 6.621428 3.781923 2.400698 4.600926 4.582698 1.394873 2.789876 5.424721 4.283254 0.000000 1.362240 5.978785 7.109916 4.200221 2.394282 7.596221 4.281171 2.772054 5.105931 5.313403 2.415975 2.416136 6.365389 4.893350 1.394902 0.000000 2.381055 5.247447 6.989888 3.970417 3.663837 8.030861 3.781758 2.400649 4.600810 5.135393 2.789668 1.395004 6.337014 4.847049 2.415978 1.394843 0.000000 8.048532 4.483204 2.376632 4.152730 6.183952 2.386580 4.674551 5.202850 3.750555 2.415976 4.943217 6.348107 1.394911 2.789885 5.933203 6.965705 7.146257 0.000000 6.549781 4.483880 4.152672 2.377037 5.225562 2.386817 4.674844 4.607591 3.750567 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-0.09064 0.07362 1.17431 0.81392 0.77229 0.26816 0.94037 0.80616 0.84357 0.03079 0.04749 0.12225 1.17426 0.81396 0.76697 0.27261 0.81911 0.87822 0.90884 0.00733 0.07939 0.11197 1.17427 0.81405 0.74744 0.51134 0.91565 0.88886 0.85803 0.15139 0.06378 0.21829 1.17416 0.81412 0.73349 0.54966 0.90522 0.89746 0.89474 0.24474 0.19643 0.21984 1.17416 0.81412 0.73305 0.55215 0.89289 0.90943 0.89536 0.25278 0.15069 0.26919 1.17439 0.81398 0.77942 0.25084 0.87257 0.80234 0.88722 -0.02488 -0.00030 0.01716 1.17428 0.81429 0.74885 0.68025 0.83579 0.96358 0.86438 0.13741 0.20940 0.13018 0.51325 0.25885 0.51175 0.23439 0.51461 0.21393 0.51985 0.23377 0.51986 0.23090 0.51294 0.24164 0.51318 0.24328 0.49162 0.13374 0.49065 0.14433 0.48620 0.13982 0.51583 0.25398 0.51608 0.25579 0.51636 0.23318 0.49215 0.14726 3.5746 1.8050 0.4084 4.0252 -96.8267 -123.2586 -121.2784 -5.5013 16.2177 8.3683 16.9612 -9.4708 -7.4905 -5.5013 16.2177 8.3683 79.3553 -1.0204 19.2683 8.9462 58.9171 13.9517 7.4868 13.5601 -23.2021 5.8417 -4854.3091 -1904.2717 -782.4088 -148.5737 253.9333 34.1167 16.0430 -33.2167 34.6086 -1188.7563 -1114.3241 -430.3095 -100.1182 79.2628 -12.6556 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 0 276.15689999999984 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.987699 0.000000 8.359091 2.452493 0.000000 6.617347 4.266661 4.890820 0.000000 2.674933 6.889701 8.273324 5.012115 0.000000 9.802885 6.419749 4.834840 4.802732 8.818964 0.000000 5.771524 2.400412 4.364034 2.844320 4.990734 6.752612 0.000000 4.237694 3.239544 5.069960 3.342795 3.726564 7.234735 1.534857 0.000000 6.508431 1.305441 2.845940 2.967358 5.989085 5.722848 1.523384 2.519413 0.000000 7.055656 2.388169 2.456193 2.439614 6.325543 4.259244 2.652136 3.430742 1.465094 0.000000 3.676552 4.564386 6.164029 3.265168 2.429955 7.469730 2.561186 1.417339 3.640953 4.203840 0.000000 3.780533 3.291423 5.099084 4.567429 4.218796 7.854441 2.561426 1.416705 3.076399 4.076418 2.446050 0.000000 7.982301 2.784879 1.365656 3.743593 7.537236 3.730595 3.945469 4.649236 2.505677 1.459551 5.512006 4.987448 0.000000 7.118764 3.738897 3.723708 1.401415 5.922392 3.674613 3.189523 3.796436 2.587669 1.438853 4.088907 4.733695 2.459017 0.000000 2.365958 5.598273 7.098773 4.441963 1.400698 8.274247 3.853171 2.446446 4.809874 5.317529 1.404639 2.818109 6.499313 5.186176 0.000000 1.413523 5.625671 7.117197 5.429567 2.443982 8.824336 4.366308 2.831638 5.123401 5.756430 2.450414 2.437611 6.745078 5.910657 1.423356 0.000000 2.522712 4.630190 6.205224 5.484905 3.730053 8.632871 3.868010 2.462400 4.410912 5.229669 2.835546 1.415508 6.071025 5.721214 2.454059 1.407815 0.000000 8.794283 4.198038 2.375808 4.238751 8.227599 2.459588 5.154372 5.770022 3.818164 2.509843 6.427465 6.163854 1.413251 2.837508 7.339329 7.653419 7.119214 0.000000 8.012236 4.875159 4.197234 2.420406 6.771747 2.382759 4.590486 5.097976 3.862741 2.488731 5.248629 5.951831 2.832236 1.402860 6.198333 6.921854 6.815826 2.461924 0.000000 8.792751 5.042938 3.658949 3.712531 7.874489 1.396491 5.396416 5.938265 4.327427 2.864965 6.300064 6.559012 2.429761 2.433495 7.192576 7.715617 7.430843 1.405364 1.416782 0.000000 1.462905 7.518705 8.815662 7.784027 4.136823 10.625966 6.680238 5.170082 7.262810 7.870802 4.904464 4.350856 8.627581 8.118697 3.714917 2.459525 2.937776 9.462954 8.995644 9.617332 0.000000 6.204504 3.258375 4.927846 2.195870 4.934101 6.578551 1.098236 2.170023 2.174257 2.849266 2.630558 3.460332 4.268087 2.921088 4.032549 4.853533 4.631786 5.304221 4.283685 5.293835 7.274615 0.000000 6.233220 2.454459 4.753499 3.844075 5.643750 7.658791 1.104973 2.172863 2.110883 3.461066 3.275404 2.854694 4.596620 4.168095 4.473337 4.840774 4.188574 5.899831 5.561547 6.283297 7.034385 1.798356 0.000000 4.522019 5.008664 6.503685 2.744550 2.645136 7.277413 2.781548 2.190530 3.913035 4.286083 1.093164 3.445111 5.687130 3.864239 2.156066 3.433840 3.928516 6.491768 4.963012 6.173005 5.845296 2.392658 3.543090 0.000000 4.689083 2.668491 4.557763 5.053376 5.313965 7.955357 2.755622 2.175070 2.898747 4.041145 3.436787 1.095178 4.729800 4.990077 3.913273 3.430067 2.177965 6.005347 6.204186 6.623260 5.025588 3.814379 2.791392 4.351154 0.000000 2.822277 5.086421 6.548888 6.468605 4.622074 9.273178 4.737341 3.449481 5.105772 5.942147 3.929871 2.176894 6.600271 6.569484 3.451849 2.181662 1.094374 7.649226 7.615899 8.089602 2.653829 5.595121 4.939309 5.022879 2.502753 0.000000 9.580277 4.806284 2.574281 5.332976 9.193950 2.762867 6.083932 6.686331 4.664460 3.486018 7.415393 6.934302 2.158960 3.931731 8.274320 8.475658 7.854499 1.094556 3.466793 2.198147 10.137620 6.313702 6.752061 7.541173 6.663710 8.275141 0.000000 8.319982 5.868862 5.291113 2.683099 6.814447 2.569275 5.273955 5.687902 4.770636 3.487771 5.582861 6.647319 3.926635 2.188128 6.458571 7.323210 7.409851 3.439542 1.094957 2.168518 9.396138 4.797334 6.275107 5.133939 7.026680 8.266340 4.357301 0.000000 7.853758 1.472418 1.060747 4.781441 7.842646 5.657442 3.656992 4.404190 2.215876 2.416795 5.629427 4.364407 1.947361 3.841111 6.591498 6.561940 5.559223 3.241973 4.628259 4.377050 8.296038 4.363039 3.884527 6.041267 3.717668 5.898204 3.602265 5.710137 0.000000 6.942321 5.241213 5.676673 0.989908 5.080466 4.722663 3.777948 4.116221 3.946375 3.273614 3.748884 5.351398 4.436523 1.978011 4.771958 5.877852 6.125327 4.673231 2.453545 3.863531 8.182215 3.042433 4.766573 3.055580 5.928623 7.131130 5.754422 2.284698 5.671903 0.000000 2.111413 7.525688 8.876395 5.916304 0.994243 9.478880 5.776153 4.399960 6.717570 7.072485 3.239211 4.622990 8.205347 6.734855 1.953685 2.435887 3.837947 8.882257 7.538088 8.568380 3.507916 5.827142 6.384979 3.605988 5.700195 4.554404 9.801970 7.590286 8.446155 5.985160 0.000000 2.126736 7.448297 8.950903 8.152228 4.662379 11.200658 6.677695 5.227515 7.327862 8.117271 5.139298 4.279340 8.888166 8.501833 4.084603 2.774863 2.920995 9.846304 9.492484 10.108039 1.106886 7.347442 6.858350 6.124113 4.825024 2.445939 10.512082 9.965370 8.324105 8.641802 4.126810 0.000000 2.126776 7.215381 8.264056 7.723300 4.661737 10.109116 6.686624 5.228194 7.038269 7.544443 5.139395 4.278735 8.138079 7.869509 4.084396 2.773915 2.919719 8.911188 8.661754 9.139322 1.106883 7.358140 7.101202 6.122897 4.824330 2.444716 9.501136 9.121718 7.822156 8.149903 4.128938 1.810211 0.000000 2.052115 8.592544 9.834172 8.594144 4.527170 11.378832 7.668914 6.142015 8.286826 8.832230 5.717103 5.413815 9.595739 8.981379 4.417238 3.340928 4.009118 10.362624 9.791151 10.439064 1.099863 8.194199 8.048912 6.573135 6.120409 3.748684 11.037138 10.111138 9.350940 8.905729 3.716532 1.805653 1.805607 0.000000 10.390443 6.705295 4.819694 5.635539 9.592743 0.989678 7.343148 7.843402 6.177464 4.745112 8.192339 8.340131 3.927449 4.408118 8.977384 9.416648 9.121398 2.526767 3.232263 1.981191 11.115635 7.270081 8.195658 8.082041 8.336494 9.676355 2.409557 3.545001 5.753324 5.641770 10.216543 11.673649 10.522889 11.884170 0.000000 0.5198522 0.1544716 0.1422260 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= 231 231 231 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10182 LenP2D= 32578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.62237526749 -1029.75909839109 -0.136723123601 -1029.90255243420 -0.143454043117 -1028.64891575692 1.253636677281 -1029.85591757019 -1.207001813264 -1030.00686213084 -0.150944560649 -1030.00923361244 -0.002371481606 -1030.00959548218 -0.000361869739 -1030.00971797029 -0.000122488105 -1030.00972519169 -0.000007221404 -1030.00967542232 0.000049769375 -1030.00967946632 -0.000004044010 -1030.00967755959 0.000001906739 -1030.00967972451 -0.000002164921 -1030.00967979047 -0.000000065962 -1030.00967979135 -0.000000000885 -1030.00967979147 -0.000000000111 -1030.00967979146 0.000000000005 -1030.00967979 18 1.026827803073e+03 -5.755314480894e+03 2.026169162751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40634490e+00 7.10122235e-01 1.60674725e-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 8 8 8 8 8 8 6 6 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 0.010644102 0.038632680 -0.016216750 -0.007836418 -0.021402796 0.014502958 -0.018500491 -0.004579137 -0.020417476 0.017224408 -0.021583714 0.006864725 -0.008083058 0.019471821 -0.016951238 -0.000851936 0.026534463 0.011345860 -0.003467884 -0.006551152 -0.001319013 -0.022739028 -0.015791259 -0.005680075 0.022574960 -0.016458014 -0.005004735 0.010693079 0.006566871 0.001562886 0.001548715 0.010350062 -0.006017457 0.007572521 -0.005440643 0.007121743 0.001869440 0.019260734 0.010754192 -0.018033578 0.015520339 -0.007590322 -0.008857734 -0.005668397 -0.001188605 0.001006388 -0.031162403 0.019937696 -0.006967229 -0.016629731 0.005766865 -0.011188492 -0.003975966 -0.011665744 -0.001050156 0.014727941 0.006324685 0.009250028 -0.019017138 -0.000992846 0.019117925 0.009600178 0.006400689 -0.002609287 0.004844576 -0.007921304 -0.001064632 -0.004811229 0.004281200 -0.002123160 0.003601146 -0.003519490 -0.001853163 -0.005010786 0.002349259 0.006297475 0.003305946 0.001849661 -0.005054366 -0.001345934 -0.004579117 0.000854642 0.005792960 0.003253822 0.004938039 -0.017995184 0.000357892 0.006551484 0.009940094 0.009413962 0.014337373 0.012755530 0.001357171 0.000252351 -0.008765092 0.000663447 -0.003241281 -0.005614748 0.006104155 0.001424132 0.005887102 -0.002623529 -0.012635167 0.005010878 -0.008525167 0.038632680 0.011566313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.06963205113 -1030.06964379735 -0.000011746220 -1030.06964329278 0.000000504568 -1030.06964390144 -0.000000608652 -1030.06964390831 -0.000000006875 -1030.06964391404 -0.000000005726 -1030.06964391452 -0.000000000481 -1030.06964391456 -0.000000000041 -1030.06964391454 0.000000000016 -1030.06964391 9 1.025337259859e+03 -5.634167836642e+03 1.966674731263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815530 -18.814056 -18.805819 -18.783003 -18.772201 -18.764619 -9.998560 -9.998139 -9.994455 -9.987489 -9.963597 -9.961366 -9.960974 -9.929906 -9.916941 -9.914812 -9.911485 -9.908819 -9.901969 -9.898509 -9.896858 -0.996096 -0.993198 -0.984463 -0.977520 -0.955578 -0.939979 -0.788638 -0.776997 -0.719946 -0.701049 -0.688711 -0.674821 -0.665955 -0.622159 -0.601060 -0.580608 -0.552566 -0.547489 -0.538989 -0.523496 -0.490554 -0.472302 -0.469382 -0.464451 -0.454000 -0.436526 -0.422157 -0.418615 -0.412352 -0.398597 -0.397244 -0.393511 -0.385352 -0.382918 -0.369461 -0.358594 -0.355881 -0.354687 -0.347612 -0.338355 -0.335945 -0.327421 -0.312616 -0.309442 -0.306171 -0.296896 -0.292921 -0.290990 -0.273300 -0.256137 -0.219800 -0.217218 -0.208563 -0.202485 -0.179940 -0.096024 -0.035469 -0.028796 -0.022284 -0.006456 0.015105 0.018598 0.019939 0.071680 0.083160 0.087599 0.099767 0.104095 0.108353 0.110226 0.125377 0.136136 0.138497 0.149601 0.152021 0.161010 0.166004 0.167726 0.174313 0.176889 0.185300 0.191926 0.195930 0.202751 0.207548 0.219543 0.223693 0.233236 0.234723 0.246509 0.253487 0.269786 0.277159 0.282732 0.285513 0.286643 0.297429 0.298213 0.306506 0.318046 0.323682 0.331707 0.337594 0.342205 0.347833 0.355477 0.359970 0.368438 0.371415 0.380255 0.391197 0.393782 0.394729 0.402411 0.402867 0.412058 0.414124 0.418426 0.419835 0.423142 0.431263 0.451057 0.453210 0.468260 0.479121 0.490909 0.499936 0.511230 0.519301 0.527517 0.531601 0.542938 0.567484 0.576267 0.583711 0.594044 0.612798 0.628788 0.631119 0.654627 0.660208 0.675401 0.690055 0.693519 0.705092 0.717939 0.722781 0.733089 0.747584 0.766549 0.773988 0.780141 0.798707 0.810670 0.828400 0.834462 0.847434 0.855199 0.874175 0.882841 0.909647 0.923611 0.933649 0.963826 0.977123 0.991389 0.995228 1.001723 1.018653 1.034381 1.038429 1.042210 1.056327 1.056967 1.068522 1.091013 1.104873 1.116472 1.139351 1.150547 1.168158 1.180009 1.189765 1.193694 1.264489 1.283883 1.339821 1.349733 1.417312 1.457500 1.661570 1.694695 1.735739 1.757250 1.786914 1.791853 22.238116 22.337072 22.494574 22.504258 22.545716 22.559252 22.572079 22.597052 22.639923 22.673856 22.675807 22.689864 22.724295 22.757918 22.791499 41.485597 41.517856 41.528227 41.543081 41.552392 41.560022 29.116345 29.116702 29.117033 29.117007 29.115594 29.116744 15.956670 15.956271 15.957169 15.956239 15.955601 15.955257 15.958543 15.952994 15.952876 15.956295 15.952742 15.954690 15.954268 15.953723 15.954478 2.563200 2.596086 2.470373 2.428462 2.659256 2.695286 1.677275 1.565829 1.693963 1.731416 1.788441 1.697689 1.621887 1.781738 1.760070 1.760209 1.559026 1.635910 1.809906 1.646916 1.568609 1.653259 1.725815 1.538439 1.623307 1.665652 1.181717 1.574947 1.456645 1.307717 1.459039 1.325599 1.489393 1.674438 1.481613 1.504542 1.485394 1.706406 1.707178 1.692723 1.762817 2.183407 1.889694 2.023502 2.273794 2.099691 1.839716 1.835559 1.464951 2.052817 2.288772 1.780158 1.656388 1.707392 1.817359 2.039319 1.742679 1.540121 1.679983 1.850283 1.517039 1.732954 1.687240 1.995665 1.354082 1.692998 1.563726 1.876782 1.897690 1.771364 1.450431 1.691026 1.221124 1.773715 1.487183 1.168232 1.991022 1.797551 2.019472 2.091412 1.513735 2.070180 1.348042 1.633610 2.033095 1.633459 1.154615 1.532882 1.669151 1.636505 1.321567 1.445135 1.442934 1.558184 1.689276 1.405680 1.828471 1.591461 1.318252 1.858777 1.524543 1.425513 1.709955 2.064792 1.676217 1.712710 1.720046 1.928721 1.756440 1.834593 2.399915 2.142085 2.016261 2.768308 1.776723 1.899150 1.984507 2.109850 1.749341 2.281637 2.009571 2.129583 1.994755 1.923070 2.012962 1.982233 1.878171 2.215700 2.068339 2.043890 2.040500 2.212094 2.800290 2.592900 2.978376 2.350095 2.393414 2.331420 2.848516 2.236658 2.730272 2.618412 2.624443 2.560246 2.373896 2.520037 2.460642 2.439087 2.528972 2.512393 2.418552 2.413547 2.692436 2.418232 2.693190 2.664586 2.959033 2.908305 2.761971 2.646235 2.714399 3.020647 2.712798 2.738470 2.744485 2.769286 2.957664 2.872286 2.836942 2.960321 2.514229 2.860089 2.720798 2.833493 2.785964 2.712825 2.914308 2.990370 2.929070 2.854494 2.982948 3.080913 2.908557 2.831230 2.741170 2.766600 2.815639 2.835124 2.879286 2.991242 5.123473 5.162371 5.091049 5.144686 5.340166 5.181242 57.411328 57.406831 57.407178 57.390373 57.412275 57.407485 57.404296 57.409716 57.398814 57.397967 57.384063 57.396434 57.399143 57.381978 57.384523 105.846631 105.844715 105.845575 105.843153 105.841524 105.844856 1.025337259859D+03 PT13931S Fri Sep 1 12:13:51 2017 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 O O O O O O C C 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 -0.279454 -0.149908 -0.393359 -0.411601 -0.419172 -0.413781 -0.663930 0.608858 0.004773 0.036191 -0.513067 -0.482818 0.221430 0.334916 0.180684 0.167336 -0.343094 -0.629854 -0.643818 0.427272 -0.558419 0.227900 0.253867 0.271457 0.246378 0.249244 0.245415 0.243547 0.374641 0.365015 0.373980 0.230187 0.228135 0.250457 0.360594 0.00000 -18.76462 -9.99856 -9.99814 -9.99445 -9.98749 -9.96360 -9.96137 -9.96097 -9.92991 -9.91694 -9.91481 -9.91148 -9.90882 -9.90197 -9.89851 -9.89686 -0.99610 -0.99320 -0.98446 -0.97752 -0.95558 -0.93998 -0.78864 -0.77700 -0.71995 -0.70105 -0.68871 -0.67482 -0.66596 -0.62216 -0.60106 -0.58061 -0.55257 -0.54749 -0.53899 -0.52350 -0.49055 -0.47230 -0.46938 -0.46445 -0.45400 -0.43653 -0.42216 -0.41861 -0.41235 -0.39860 -0.39724 -0.39351 -0.38535 -0.38292 -0.36946 -0.35859 -0.35588 -0.35469 -0.34761 -0.33835 -0.33594 -0.32742 -0.31262 -0.30944 -0.30617 -0.29690 -0.29292 -0.29099 -0.27330 -0.25614 -0.21980 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1.09101 1.10487 1.11647 1.13935 1.15055 1.16816 1.18001 1.18976 1.19369 1.26449 1.28388 1.33982 1.34973 1.41731 1.45750 1.66157 1.69470 1.73574 1.75725 1.78691 1.79185 22.23812 22.33707 22.49457 22.50426 22.54572 22.55925 22.57208 22.59705 22.63992 22.67386 22.67581 22.68986 22.72429 22.75792 22.79150 41.48560 41.51786 41.52823 41.54308 41.55239 41.56002 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13228 0.85946 0.93640 0.90412 1.10079 1.20231 1.13658 0.30814 0.41843 0.32650 1.13246 0.85927 0.95814 0.90530 1.20368 1.07146 1.11518 0.44166 0.27828 0.38245 1.13231 0.85941 0.94816 0.89887 1.22116 1.01889 1.21272 0.42736 0.22854 0.44914 1.13229 0.85943 0.94591 0.90822 1.21252 1.08318 1.16347 0.44637 0.30079 0.40459 1.13230 0.85945 0.94761 0.90047 1.11591 1.11330 1.22714 0.32516 0.37043 0.44932 1.13231 0.85944 0.94972 0.89787 1.11614 1.16428 1.17500 0.33762 0.40738 0.38435 1.17419 0.81408 0.72087 0.74117 0.85168 0.96488 0.89336 0.08605 0.22561 0.17214 1.17440 0.81403 0.75411 0.39113 0.84166 0.87758 0.85774 0.00140 -0.15607 -0.07746 1.17466 0.81374 0.79026 0.35830 0.83923 0.82813 0.77768 0.02530 0.04335 0.06685 1.17417 0.81397 0.73439 0.49401 0.88843 0.88631 0.88376 0.08111 -0.07540 0.11368 1.17432 0.81404 0.74854 0.54773 0.86892 0.89024 0.87770 0.15958 0.20562 0.24248 1.17434 0.81403 0.74503 0.58422 0.86895 0.89998 0.85544 0.11976 0.22135 0.13475 1.17450 0.81385 0.77616 0.33563 0.87111 0.81507 0.82482 0.05963 0.02332 0.08150 1.17448 0.81376 0.77277 0.37649 0.80532 0.93611 0.77202 0.06457 -0.05966 0.07868 1.17439 0.81394 0.76869 0.33171 0.89067 0.77946 0.87951 0.05530 0.06166 0.08507 1.17438 0.81399 0.76597 0.32566 0.77872 0.90794 0.86773 0.05205 0.05248 0.06798 1.17432 0.81411 0.74590 0.52562 0.88355 0.87308 0.88076 0.10516 0.10400 0.20652 1.17420 0.81414 0.73382 0.56625 0.89592 0.88668 0.89450 0.25277 0.12908 0.23790 1.17419 0.81416 0.73408 0.55783 0.87825 0.91859 0.88246 0.20812 0.17304 0.24725 1.17450 0.81397 0.78148 0.30281 0.80356 0.85653 0.85497 0.04397 -0.05425 0.03855 1.17436 0.81432 0.74885 0.68528 0.91212 0.91776 0.80186 0.18098 0.17757 0.11078 0.50714 0.23313 0.50695 0.24846 0.51200 0.22892 0.51281 0.22440 0.51496 0.24634 0.50725 0.23791 0.50750 0.24552 0.43106 0.19298 0.47925 0.14914 0.47250 0.14865 0.51135 0.26166 0.51136 0.26149 0.51297 0.24471 0.48167 0.15142 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 O O O O O O C C 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 -0.325014 -0.347878 -0.396550 -0.456767 -0.441098 -0.424106 -0.644040 0.521480 0.282509 0.005590 -0.529158 -0.417845 0.224397 0.265470 0.159583 0.193100 -0.313003 -0.585252 -0.587965 0.383909 -0.523868 0.259730 0.244598 0.259080 0.262786 0.238698 0.254842 0.246984 0.375961 0.371612 0.378848 0.226985 0.227151 0.242322 0.366909 0.00000 4.21469713e-01 9.78799509e-01 6.80557962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0713 2.4879 1.7298 3.2139 -96.7084 -126.7863 -113.4176 -12.5446 10.1300 -0.9300 15.5957 -14.4822 -1.1135 -12.5446 10.1300 -0.9300 24.2372 12.5577 30.6624 9.8876 20.4703 133.1345 -13.3193 8.8731 -4.9008 -13.7790 -6060.1541 -1654.0042 -983.1003 2.6787 68.1643 131.7732 0.4401 43.1961 60.9791 -1548.9637 -1180.0547 -403.5379 123.6251 58.3461 -50.0188 0 -1030.0696439 4.817E-9 2.198E-5 11.5950218,-10.7671841,-0.8278377,-9.3265661,7.5313715,-0.6914368 C01 [X(C15H14O6)] 0.4214697 0.9787995 0.680558 @ -0.000002409 -0.000012848 0.000012010 -0.000012413 0.000008601 0.000007171 0.000072178 -0.000054593 -0.000024853 0.000023185 0.000013574 0.000000457 0.000011795 0.000009915 -0.000003066 -0.000014798 -0.000001911 0.000004613 -0.000049241 0.000064204 -0.000067800 0.000040142 -0.000027243 0.000058124 -0.000041180 -0.000011456 0.000056564 0.000038526 -0.000032607 -0.000030762 -0.000014413 0.000025807 -0.000028740 -0.000003365 0.000005207 -0.000019509 -0.000008372 0.000040709 -0.000015942 -0.000021729 -0.000020056 0.000015194 0.000006053 -0.000014124 0.000010744 0.000003767 0.000025374 -0.000017719 0.000005794 -0.000001521 0.000000716 0.000009105 -0.000025827 -0.000000926 0.000001013 0.000029000 0.000004073 0.000004941 -0.000007029 0.000003522 -0.000008537 -0.000002715 -0.000010982 0.000013324 -0.000005482 0.000009979 0.000009840 -0.000023478 0.000007140 0.000000643 -0.000003082 0.000011200 -0.000003579 -0.000000860 -0.000003673 0.000002281 -0.000004472 -0.000000697 -0.000002981 0.000002510 0.000003373 0.000002630 -0.000003219 0.000008278 -0.000052480 0.000034198 0.000018827 -0.000014370 -0.000002876 -0.000005678 -0.000012388 -0.000004639 -0.000002509 0.000003135 -0.000000783 -0.000004149 0.000000956 -0.000001977 -0.000003046 0.000006858 0.000000552 -0.000002736 0.000006091 0.000003146 0.000010802 276.15689999999984 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000153336 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9476.inp" -scrdir="/scratch/" chk=000153336-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153336 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 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 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| 0.000129 0.000053 0.072071 0.027170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.807914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.0862185133 238 560 238 76 76 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 35 35 35 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 0 276.15689999999984 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.987698 0.000000 8.359091 2.452493 0.000000 6.617347 4.266660 4.890820 0.000000 2.674933 6.889701 8.273324 5.012115 0.000000 9.802885 6.419748 4.834840 4.802733 8.818964 0.000000 5.771523 2.400412 4.364034 2.844320 4.990734 6.752612 0.000000 4.237694 3.239544 5.069960 3.342795 3.726564 7.234735 1.534857 0.000000 6.508431 1.305441 2.845939 2.967357 5.989086 5.722847 1.523385 2.519414 0.000000 7.055655 2.388169 2.456193 2.439614 6.325543 4.259244 2.652136 3.430742 1.465093 0.000000 3.676552 4.564386 6.164029 3.265167 2.429955 7.469729 2.561186 1.417339 3.640954 4.203840 0.000000 3.780532 3.291423 5.099084 4.567429 4.218796 7.854441 2.561426 1.416706 3.076399 4.076418 2.446050 0.000000 7.982301 2.784879 1.365656 3.743593 7.537237 3.730595 3.945470 4.649236 2.505676 1.459551 5.512006 4.987448 0.000000 7.118764 3.738897 3.723707 1.401416 5.922393 3.674613 3.189523 3.796436 2.587668 1.438853 4.088908 4.733695 2.459017 0.000000 2.365958 5.598273 7.098773 4.441963 1.400698 8.274247 3.853170 2.446446 4.809874 5.317529 1.404639 2.818109 6.499313 5.186177 0.000000 1.413523 5.625671 7.117197 5.429568 2.443982 8.824336 4.366308 2.831639 5.123401 5.756429 2.450415 2.437611 6.745078 5.910658 1.423356 0.000000 2.522712 4.630189 6.205223 5.484905 3.730054 8.632870 3.868010 2.462400 4.410912 5.229668 2.835547 1.415507 6.071025 5.721214 2.454059 1.407815 0.000000 8.794283 4.198038 2.375809 4.238752 8.227599 2.459588 5.154372 5.770023 3.818164 2.509843 6.427466 6.163854 1.413251 2.837508 7.339330 7.653419 7.119214 0.000000 8.012236 4.875159 4.197234 2.420406 6.771747 2.382759 4.590486 5.097976 3.862740 2.488731 5.248629 5.951831 2.832235 1.402859 6.198333 6.921855 6.815826 2.461924 0.000000 8.792751 5.042938 3.658949 3.712531 7.874489 1.396491 5.396417 5.938265 4.327427 2.864965 6.300064 6.559013 2.429761 2.433495 7.192576 7.715618 7.430843 1.405364 1.416782 0.000000 1.462905 7.518704 8.815661 7.784027 4.136823 10.625965 6.680237 5.170082 7.262809 7.870802 4.904463 4.350856 8.627580 8.118696 3.714916 2.459524 2.937776 9.462953 8.995643 9.617332 0.000000 6.204504 3.258375 4.927845 2.195869 4.934102 6.578550 1.098236 2.170023 2.174258 2.849266 2.630559 3.460333 4.268087 2.921088 4.032550 4.853533 4.631786 5.304221 4.283684 5.293835 7.274614 0.000000 6.233220 2.454459 4.753498 3.844075 5.643751 7.658790 1.104973 2.172864 2.110883 3.461066 3.275404 2.854694 4.596620 4.168095 4.473337 4.840775 4.188574 5.899831 5.561546 6.283297 7.034384 1.798356 0.000000 4.522018 5.008664 6.503685 2.744550 2.645136 7.277413 2.781548 2.190529 3.913036 4.286083 1.093164 3.445111 5.687131 3.864240 2.156066 3.433840 3.928516 6.491769 4.963012 6.173006 5.845296 2.392659 3.543091 0.000000 4.689083 2.668491 4.557763 5.053376 5.313966 7.955357 2.755622 2.175071 2.898748 4.041145 3.436788 1.095178 4.729801 4.990077 3.913273 3.430067 2.177965 6.005348 6.204186 6.623260 5.025588 3.814379 2.791392 4.351154 0.000000 2.822277 5.086421 6.548888 6.468605 4.622074 9.273179 4.737341 3.449482 5.105772 5.942147 3.929872 2.176895 6.600271 6.569484 3.451849 2.181662 1.094374 7.649227 7.615900 8.089603 2.653828 5.595121 4.939309 5.022879 2.502753 0.000000 9.580277 4.806283 2.574281 5.332976 9.193950 2.762867 6.083932 6.686331 4.664459 3.486018 7.415393 6.934302 2.158960 3.931731 8.274320 8.475658 7.854499 1.094556 3.466793 2.198147 10.137620 6.313702 6.752061 7.541173 6.663710 8.275141 0.000000 8.319981 5.868862 5.291113 2.683100 6.814447 2.569275 5.273956 5.687901 4.770635 3.487771 5.582861 6.647319 3.926635 2.188128 6.458571 7.323210 7.409851 3.439542 1.094957 2.168518 9.396137 4.797334 6.275107 5.133939 7.026681 8.266340 4.357301 0.000000 7.853758 1.472417 1.060747 4.781441 7.842647 5.657442 3.656992 4.404190 2.215876 2.416795 5.629428 4.364408 1.947362 3.841111 6.591498 6.561941 5.559223 3.241974 4.628259 4.377051 8.296038 4.363039 3.884527 6.041267 3.717668 5.898204 3.602266 5.710137 0.000000 6.942321 5.241213 5.676672 0.989908 5.080466 4.722663 3.777948 4.116221 3.946374 3.273614 3.748884 5.351398 4.436523 1.978011 4.771958 5.877852 6.125327 4.673231 2.453545 3.863531 8.182214 3.042433 4.766573 3.055580 5.928623 7.131130 5.754422 2.284698 5.671902 0.000000 2.111413 7.525688 8.876395 5.916304 0.994243 9.478880 5.776152 4.399960 6.717570 7.072484 3.239211 4.622989 8.205347 6.734856 1.953685 2.435887 3.837947 8.882258 7.538088 8.568381 3.507916 5.827142 6.384979 3.605987 5.700195 4.554404 9.801970 7.590285 8.446155 5.985160 0.000000 2.126736 7.448297 8.950903 8.152228 4.662380 11.200658 6.677695 5.227515 7.327863 8.117271 5.139298 4.279340 8.888167 8.501834 4.084603 2.774862 2.920996 9.846305 9.492485 10.108039 1.106887 7.347443 6.858351 6.124113 4.825025 2.445939 10.512082 9.965370 8.324106 8.641802 4.126811 0.000000 2.126776 7.215381 8.264056 7.723300 4.661737 10.109116 6.686623 5.228194 7.038269 7.544442 5.139395 4.278735 8.138079 7.869509 4.084396 2.773914 2.919719 8.911188 8.661754 9.139322 1.106883 7.358139 7.101202 6.122897 4.824330 2.444716 9.501136 9.121717 7.822156 8.149903 4.128938 1.810211 0.000000 2.052115 8.592543 9.834172 8.594144 4.527170 11.378831 7.668913 6.142015 8.286826 8.832229 5.717103 5.413815 9.595738 8.981379 4.417238 3.340928 4.009118 10.362624 9.791151 10.439064 1.099863 8.194199 8.048912 6.573135 6.120409 3.748683 11.037138 10.111138 9.350940 8.905729 3.716533 1.805653 1.805607 0.000000 10.390443 6.705294 4.819694 5.635539 9.592743 0.989678 7.343148 7.843402 6.177463 4.745111 8.192339 8.340131 3.927449 4.408118 8.977384 9.416648 9.121397 2.526766 3.232263 1.981191 11.115634 7.270080 8.195657 8.082041 8.336494 9.676355 2.409557 3.545000 5.753324 5.641769 10.216543 11.673649 10.522889 11.884169 0.000000 C15H14O6 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 0 276.15689999999984 AuxInfo=1/0/N:21,12,17,11,7,18,19,8,20,15,9,13,14,16,10,6,5,2,3,4,1/E:(6,7)(12,13)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s9;s8;s8;s3s10;s4s10;s5s11;s1s15;s12s16;s13;s14;s6s18s19;s1;s7;s7;s11;s12;s17;s18;s19;s3;s4;s5;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5198522 0.1544716 0.1422260 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= 11935 NPrTT= 61908 LenC2= 10182 LenP2D= 32578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.71906588603 -1029.83822189809 -0.119156012063 -1029.95323901347 -0.115017115378 -1029.07480756948 0.878431443994 -1029.98276935844 -0.907961788968 -1030.06764385670 -0.084874498256 -1030.06909373009 -0.001449873394 -1030.06956540577 -0.000471675682 -1030.06961184099 -0.000046435215 -1030.06963165129 -0.000019810305 -1030.06974353184 -0.000111880550 -1030.06974564382 -0.000002111974 -1030.06974425925 0.000001384572 -1030.06974594568 -0.000001686430 -1030.06974599719 -0.000000051509 -1030.06974599772 -0.000000000530 -1030.06974599780 -0.000000000085 -1030.06974599782 -0.000000000015 -1030.06974600 18 1.025336740055e+03 -5.634166956067e+03 1.966674251501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.91D+02 1.35D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.73D+02 2.21D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 8.84D-01 6.99D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.98D-04 1.54D-03. 88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.29D-07 2.87D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.00D-11 1.79D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.20D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.317 -5.038 198.241 9.900 7.886 141.884 392.233 -10.088 488.051 35.854 27.117 271.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3696.800S Fri Sep 1 12:29:32 2017 -18.81554 -18.81405 -18.80581 -18.78301 -18.77220 -18.76462 -9.99856 -9.99813 -9.99446 -9.98749 -9.96360 -9.96138 -9.96097 -9.92990 -9.91694 -9.91484 -9.91148 -9.90884 -9.90198 -9.89853 -9.89689 -0.99610 -0.99320 -0.98447 -0.97752 -0.95558 -0.93998 -0.78864 -0.77704 -0.71995 -0.70105 -0.68871 -0.67482 -0.66596 -0.62216 -0.60106 -0.58060 -0.55257 -0.54750 -0.53899 -0.52350 -0.49057 -0.47230 -0.46938 -0.46445 -0.45400 -0.43653 -0.42216 -0.41862 -0.41236 -0.39860 -0.39725 -0.39351 -0.38536 -0.38292 -0.36946 -0.35860 -0.35588 -0.35469 -0.34761 -0.33836 -0.33595 -0.32742 -0.31262 -0.30944 -0.30617 -0.29690 -0.29293 -0.29100 -0.27331 -0.25614 -0.21980 -0.21721 -0.20857 -0.20248 -0.17995 -0.09603 -0.03547 -0.02880 -0.02229 -0.00646 0.01510 0.01860 0.01994 0.07166 0.08316 0.08758 0.09973 0.10409 0.10835 0.11022 0.12536 0.13613 0.13848 0.14959 0.15201 0.16099 0.16601 0.16772 0.17430 0.17689 0.18529 0.19192 0.19590 0.20274 0.20754 0.21954 0.22368 0.23321 0.23469 0.24648 0.25341 0.26977 0.27713 0.28268 0.28549 0.28661 0.29742 0.29817 0.30652 0.31803 0.32369 0.33167 0.33758 0.34221 0.34783 0.35548 0.35996 0.36846 0.37141 0.38025 0.39120 0.39373 0.39472 0.40241 0.40285 0.41206 0.41408 0.41831 0.41978 0.42311 0.43124 0.45102 0.45320 0.46825 0.47912 0.49093 0.49993 0.51123 0.51932 0.52749 0.53162 0.54295 0.56748 0.57626 0.58371 0.59407 0.61282 0.62884 0.63114 0.65465 0.66021 0.67541 0.69005 0.69349 0.70510 0.71796 0.72276 0.73311 0.74759 0.76658 0.77401 0.78015 0.79871 0.81070 0.82841 0.83449 0.84742 0.85521 0.87421 0.88275 0.90966 0.92361 0.93365 0.96381 0.97709 0.99139 0.99523 1.00171 1.01866 1.03435 1.03842 1.04222 1.05631 1.05697 1.06854 1.09102 1.10483 1.11644 1.13941 1.15054 1.16814 1.17993 1.18973 1.19368 1.26445 1.28386 1.33979 1.34971 1.41731 1.45750 1.66157 1.69469 1.73575 1.75725 1.78692 1.79186 22.23811 22.33706 22.49458 22.50427 22.54570 22.55925 22.57208 22.59703 22.63991 22.67386 22.67579 22.68987 22.72427 22.75792 22.79148 41.48559 41.51785 41.52823 41.54308 41.55239 41.56002 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 O O O O O O C C 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 -0.325095 -0.347882 -0.396540 -0.456720 -0.441097 -0.424102 -0.643978 0.521346 0.282397 0.005714 -0.529119 -0.418077 0.224401 0.265514 0.159724 0.193510 -0.313251 -0.585272 -0.588140 0.383882 -0.523797 0.259781 0.244578 0.259127 0.262817 0.238688 0.254853 0.247023 0.375967 0.371613 0.378845 0.226939 0.227108 0.242334 0.366910 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 C C C C C C C C C C C C C C C -0.325095 -0.347882 -0.020573 -0.085107 -0.062253 -0.057193 -0.139619 0.521346 0.282397 0.005714 -0.269992 -0.155260 0.224401 0.265514 0.159724 0.193510 -0.074564 -0.330418 -0.341117 0.383882 0.172584 0.00000 -3.86364477e-01 -8.43728694e-01 8.59077536e-01 2.44316902e+02 -5.03805265e+00 1.98241346e+02 9.90045259e+00 7.88588013e+00 1.41883690e+02 -5.3279 -0.0005 -0.0002 0.0004 4.3577 8.0719 12.3616 18.8444 44.2814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1971 18.7010 44.2444 59.3174 83.9624 121.8288 138.5936 171.5371 201.9599 209.6620 216.2278 224.8570 226.5470 289.4365 294.0891 319.0738 331.5884 338.2746 378.8682 383.2549 389.3510 419.2673 438.8713 447.4570 464.9983 493.1714 498.2776 510.0991 547.0357 571.8124 583.9394 594.1825 597.4795 614.3316 622.7640 646.3076 703.9677 711.2556 722.3489 736.1207 783.4744 798.5912 811.9532 830.4774 876.8762 914.0793 932.8401 960.3380 990.0435 995.3627 1012.9417 1033.9390 1042.9011 1115.0790 1116.1735 1137.4354 1142.7781 1153.5992 1162.3117 1175.2496 1184.5757 1193.7980 1215.5555 1230.0579 1259.9411 1268.7470 1285.9466 1305.7981 1336.4931 1386.7983 1400.6492 1405.1022 1435.5885 1436.0460 1454.7740 1461.8887 1463.8724 1476.8496 1490.5635 1498.1378 1563.9736 1597.3377 1600.5620 1629.0025 1649.0907 2442.4292 2965.7001 3023.5062 3055.6049 3122.2181 3126.5026 3141.7609 3153.3796 3159.3707 3162.3765 3172.8209 3514.5794 3571.4080 3581.0905 5.2335 6.8530 5.6868 4.3678 5.4188 7.6813 5.4594 4.4258 4.9344 3.4103 2.6293 2.0641 4.0265 4.4793 4.0121 5.0329 5.2705 5.5248 3.2961 1.5833 3.0854 1.1177 4.2851 3.2383 5.8763 1.1201 5.2508 6.2279 5.8988 6.1232 5.1840 4.7714 3.7244 4.6673 3.5641 4.3826 3.7724 4.1614 3.4034 5.6992 2.2275 1.6151 1.8179 2.2090 1.6135 3.0583 1.3365 2.6989 4.6034 8.2336 3.4528 4.9070 1.0745 1.4144 2.0939 1.6017 1.5852 1.3380 1.3969 1.5635 1.2622 1.4840 2.0452 1.6556 2.7566 2.6410 1.5442 1.5028 4.4947 5.0822 7.0070 4.2992 1.8188 1.3461 1.3137 2.4573 1.0525 1.1548 3.8056 2.8501 2.5531 7.3992 4.8899 6.5044 4.2385 1.0787 1.0324 1.0650 1.1044 1.0963 1.1001 1.0878 1.0924 1.0929 1.0957 1.0925 1.0645 1.0658 1.0660 0.0004 0.0014 0.0066 0.0091 0.0225 0.0672 0.0618 0.0767 0.1186 0.0883 0.0724 0.0615 0.1218 0.2211 0.2044 0.3019 0.3414 0.3725 0.2788 0.1370 0.2756 0.1158 0.4863 0.3820 0.7486 0.1605 0.7681 0.9548 1.0400 1.1796 1.0415 0.9925 0.7833 1.0378 0.8144 1.0786 1.1015 1.2403 1.0463 1.8196 0.8056 0.6069 0.7061 0.8976 0.7309 1.5056 0.6852 1.4665 2.6585 4.8062 2.0873 3.0907 0.6886 1.0362 1.5370 1.2209 1.2197 1.0491 1.1119 1.2724 1.0435 1.2461 1.7805 1.4759 2.5782 2.5048 1.5045 1.5098 4.7303 5.7588 8.0992 5.0009 2.2085 1.6355 1.6381 3.0942 1.3289 1.4840 4.9817 3.7689 3.6794 11.1232 7.3806 10.1695 6.7912 3.7914 5.3498 5.7361 6.0753 6.2968 6.3358 6.3264 6.3999 6.4273 6.4562 6.4798 7.7472 8.0097 8.0547 2.3097 0.0952 2.3577 2.3875 2.6087 0.8801 1.7435 1.6230 2.8996 0.3254 1.7613 0.9210 0.7244 6.6002 17.9124 9.4711 4.4892 1.5136 7.0880 43.1956 30.3086 194.6887 8.6579 11.6365 6.1520 137.5630 3.8215 6.4017 26.9660 5.4333 7.4628 4.4253 0.5863 28.6166 20.6590 13.7926 23.5826 8.7340 18.9811 20.3015 58.4967 3.4373 4.4502 80.0201 17.8461 13.4003 0.5700 52.9909 46.6364 51.0752 55.5047 48.9613 142.3697 14.8331 49.9146 334.9138 35.3761 29.4428 34.0752 19.3823 70.4880 78.3949 120.2066 141.5019 148.2876 23.1674 15.7757 11.3721 234.0026 30.9374 5.2029 36.5454 65.5951 73.8276 35.6957 11.4679 13.3416 74.9165 227.8981 119.0783 17.3142 56.5868 215.9032 4.2376 670.0828 449.6497 66.0592 14.8640 43.6173 0.9328 23.9078 4.8099 2.5298 3.4329 10.8555 1.7633 79.6464 45.2279 70.9097 8 8 8 8 8 8 6 6 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 -0.06 0.05 -0.02 -0.06 -0.03 0.12 -0.05 -0.05 0.10 0.07 0.00 -0.07 0.11 -0.07 0.20 0.11 -0.01 -0.12 0.00 -0.01 0.03 -0.02 0.01 0.01 -0.02 -0.02 0.06 0.01 -0.02 0.01 0.05 -0.04 0.12 -0.10 0.07 -0.10 -0.01 -0.03 0.04 0.06 -0.01 -0.05 0.04 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