Gaussian 09 GINC-KIMIK2029 CBGUSER 000266285 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.10450319999984 0 1 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8749.inp" -scrdir="/scratch/" chk=000266285.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266285 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 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 16 16 17 17 10 13 12 24 14 27 14 15 18 10 15 16 15 18 26 11 19 12 20 21 13 22 14 23 17 25 18 1.3321 1.4475 1.4408 1.4308 0.9808 1.3681 0.9987 1.2047 1.2148 1.2057 1.4927 1.4406 1.4073 1.4112 1.4426 1.0326 1.5334 1.1227 1.5339 1.1086 1.1116 1.5548 1.1092 1.5294 1.1152 1.3553 1.1069 1.4683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 14 10 10 15 15 15 18 2 2 2 8 8 11 10 10 10 12 12 20 3 3 3 11 11 13 2 2 2 12 12 14 4 4 5 6 6 8 8 8 17 1 1 16 7 7 9 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 24 27 15 16 16 18 26 26 8 11 19 11 19 19 12 20 21 20 21 21 11 13 22 13 22 22 12 14 23 14 23 23 5 13 13 8 9 9 17 25 25 16 18 18 9 17 17 111.3692 111.5445 113.1057 117.5241 120.8761 121.1134 125.7201 116.5075 117.7679 106.2845 107.5764 104.8562 112.9886 108.9564 115.4523 106.1344 110.5613 112.9055 111.1017 110.613 105.6192 106.0465 108.8104 109.9578 104.799 113.4218 113.3998 107.984 105.5853 105.9797 111.2808 113.6677 111.7937 121.4542 108.865 129.64 120.9544 122.6693 116.3497 119.8114 116.959 123.2223 120.1702 114.9267 124.903 118.3176 129.6118 112.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 24 24 24 27 27 15 15 15 16 16 16 10 10 16 16 10 10 15 15 18 18 26 26 15 15 26 26 2 2 2 8 8 8 19 19 19 10 10 10 20 20 20 21 21 21 3 3 3 11 11 11 22 22 22 2 2 12 12 23 23 8 8 25 25 1 1 16 16 2 2 2 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 13 13 13 12 12 12 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 11 19 12 14 23 11 13 22 5 13 2 11 19 2 11 19 6 9 6 9 17 25 17 25 6 8 6 8 7 17 7 17 12 20 21 12 20 21 12 20 21 3 13 22 3 13 22 3 13 22 2 14 23 2 14 23 2 14 23 4 5 4 5 4 5 1 18 1 18 7 9 7 9 112.8362 -8.4513 -131.8471 -0.7128 118.4106 -122.8515 160.8762 -86.8673 37.8867 4.64 -177.4712 109.1912 -133.0552 -3.314 -62.8952 54.8585 -175.4003 7.9671 -173.8614 -179.9664 -1.7949 173.8009 -7.1524 2.0 -178.9533 179.3136 1.1764 -1.477 -179.6141 179.4453 -0.6629 0.2448 -179.8634 14.1524 -106.4314 135.4909 -102.8417 136.5745 18.4967 130.8079 10.2241 -107.8537 100.9116 -14.1131 -138.3144 -138.8549 106.1203 -18.0809 -21.8874 -136.9121 98.8866 -103.6302 140.929 13.6469 9.4503 -105.9905 126.7274 133.6656 18.2248 -109.0574 106.6623 -75.6767 -136.4249 41.2362 -8.1301 169.5309 178.5227 -1.5176 -0.4616 179.4981 0.6507 -179.2256 -179.3109 0.8128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7077 LenP2D= 23755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00310 0.00538 0.00711 0.00993 0.01060 0.01261 0.01303 0.01380 0.01886 0.01922 0.02137 0.02339 0.02837 0.03319 0.03848 0.04159 0.04358 0.04738 0.05004 0.05184 0.05281 0.06214 0.06574 0.07177 0.07269 0.07903 0.08324 0.09442 0.11934 0.14944 0.15343 0.15977 0.16067 0.16347 0.16631 0.18814 0.21775 0.22531 0.22922 0.23974 0.24669 0.24875 0.25011 0.25058 0.25749 0.26024 0.27749 0.29192 0.29686 0.31429 0.31665 0.32296 0.32556 0.32722 0.32754 0.33020 0.34200 0.34973 0.36836 0.37506 0.38206 0.40619 0.42155 0.42469 0.43018 0.45008 0.47965 0.49096 0.51196 0.52606 0.54347 0.87283 0.98910 1.01442 RFO step: Lambda=-1.06234078D-07. 1 2 3 0.00165238 0.00000289 0.00000000 0.00000201 0.00000028 0.00000028 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 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 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 2.63661 2.82207 2.75901 2.77406 1.87096 2.64004 1.88249 2.35753 2.37913 2.37733 2.78111 2.69179 2.64197 2.65511 2.70183 1.93794 2.94107 2.08006 2.91382 2.08075 2.07994 2.95216 2.09075 2.89698 2.08134 2.58228 2.07128 2.77249 1.89921 1.93004 1.92281 2.05660 2.09599 2.12766 2.25595 2.00778 2.01943 1.87738 1.84941 1.89790 2.01632 1.85075 1.96817 1.84688 1.90241 1.96596 1.91904 1.92971 1.89921 1.87216 1.93830 1.92902 1.78261 1.97275 1.96284 1.83680 1.93677 1.88365 1.92149 1.97038 1.91353 2.15525 1.92666 2.20061 2.15661 2.14350 1.98299 2.11749 2.03034 2.13532 2.09458 2.04623 2.14236 2.11879 2.22467 1.93973 2.38039 0.21438 -1.90575 -0.52116 1.55684 -2.62938 3.09185 -1.25701 0.93411 0.00937 3.11422 1.97374 -2.24840 -0.05453 -1.08721 0.97384 -3.11548 0.07686 -3.07825 3.13626 -0.01886 3.07718 -0.07311 0.01961 -3.13068 -3.14016 0.01484 -0.00744 -3.13562 3.13516 -0.00939 0.00248 3.14112 0.18089 -1.88222 2.29122 -1.89567 2.32441 0.21467 2.25517 0.19206 -1.91768 1.56646 -0.47299 -2.58604 -2.66474 1.57901 -0.53405 -0.56723 -2.60667 1.56346 -1.38065 2.81436 0.66964 0.61054 -1.47764 2.66083 2.73044 0.64226 -1.50246 2.49585 -0.68366 -1.76099 1.34269 0.41675 -2.76276 3.13356 -0.01371 0.00120 3.13711 -0.00076 -3.13917 -3.13682 0.00795 0.00000 0.00001 0.00004 -0.00007 -0.00002 0.00012 0.00001 -0.00013 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00016 -0.00005 0.00001 0.00015 0.00000 -0.00006 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00002 -0.00003 0.00002 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00000 0.00004 -0.00004 -0.00004 -0.00003 0.00002 -0.00001 0.00007 -0.00002 -0.00004 0.00001 -0.00004 0.00014 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00011 0.00000 -0.00007 0.00017 0.00016 -0.00012 -0.00002 -0.00010 0.00000 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00052 0.00056 0.00059 -0.00063 -0.00073 -0.00065 -0.00004 -0.00017 -0.00018 -0.00025 -0.00053 0.00034 0.00027 0.00030 0.00029 0.00022 0.00025 0.00002 -0.00006 0.00006 -0.00001 0.00005 0.00001 0.00000 -0.00005 -0.00002 0.00005 -0.00002 0.00005 0.00008 -0.00007 0.00008 -0.00007 -0.00026 -0.00042 -0.00039 -0.00020 -0.00035 -0.00032 -0.00026 -0.00042 -0.00039 -0.00013 -0.00007 -0.00006 -0.00006 -0.00001 0.00000 -0.00002 0.00004 0.00005 0.00050 0.00040 0.00064 0.00044 0.00034 0.00058 0.00051 0.00041 0.00065 0.00357 0.00328 0.00352 0.00323 0.00334 0.00305 -0.00004 -0.00002 0.00001 0.00003 -0.00009 0.00007 -0.00011 0.00005 0.00003 -0.00008 0.00011 -0.00022 -0.00007 0.00028 0.00001 -0.00014 0.00003 0.00000 0.00012 0.00004 -0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00006 0.00019 0.00008 -0.00016 -0.00006 0.00008 -0.00003 -0.00004 0.00009 -0.00004 0.00017 0.00000 -0.00002 0.00004 -0.00014 -0.00003 0.00000 -0.00012 0.00008 -0.00014 0.00014 0.00002 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00007 0.00008 -0.00009 -0.00004 -0.00012 -0.00002 0.00018 -0.00006 -0.00003 0.00007 0.00002 -0.00007 0.00005 -0.00002 0.00005 -0.00003 -0.00007 0.00002 0.00005 -0.00004 0.00005 -0.00001 -0.00090 -0.00104 -0.00099 0.00090 0.00076 0.00090 -0.00314 -0.00308 -0.00314 0.00032 -0.00032 0.00065 0.00079 0.00066 0.00078 0.00093 0.00080 0.00017 0.00016 0.00003 0.00003 -0.00017 0.00003 -0.00002 0.00017 -0.00003 -0.00003 -0.00005 -0.00005 0.00007 0.00002 0.00009 0.00004 0.00077 0.00099 0.00099 0.00053 0.00076 0.00076 0.00072 0.00094 0.00094 -0.00017 -0.00024 -0.00019 -0.00038 -0.00046 -0.00040 -0.00035 -0.00043 -0.00037 -0.00046 -0.00034 -0.00047 -0.00042 -0.00030 -0.00043 -0.00042 -0.00030 -0.00043 0.00073 0.00006 0.00070 0.00003 0.00071 0.00004 0.00011 0.00001 -0.00011 -0.00020 -0.00015 -0.00010 -0.00006 -0.00001 0.00006 -0.00008 -0.00005 -0.00027 -0.00006 0.00043 0.00001 -0.00020 0.00004 0.00001 0.00013 0.00001 -0.00001 -0.00003 0.00006 -0.00001 0.00006 -0.00003 0.00006 -0.00002 0.00002 0.00006 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00006 0.00011 0.00010 -0.00017 -0.00002 0.00003 -0.00002 -0.00004 0.00012 -0.00008 0.00013 -0.00003 0.00000 0.00004 -0.00008 -0.00005 -0.00003 -0.00011 0.00005 0.00000 0.00007 0.00002 0.00000 0.00004 -0.00002 -0.00007 0.00012 -0.00007 0.00001 0.00008 0.00012 -0.00025 -0.00004 0.00008 -0.00007 -0.00009 0.00012 0.00001 -0.00006 0.00004 -0.00003 0.00006 -0.00003 -0.00007 0.00002 0.00005 -0.00006 0.00006 -0.00001 -0.00038 -0.00048 -0.00040 0.00027 0.00003 0.00025 -0.00319 -0.00324 -0.00332 0.00007 -0.00085 0.00098 0.00106 0.00096 0.00107 0.00115 0.00105 0.00019 0.00010 0.00010 0.00001 -0.00012 0.00004 -0.00002 0.00013 -0.00005 0.00003 -0.00008 0.00001 0.00015 -0.00006 0.00017 -0.00003 0.00050 0.00057 0.00060 0.00034 0.00041 0.00043 0.00045 0.00052 0.00055 -0.00030 -0.00031 -0.00025 -0.00045 -0.00046 -0.00040 -0.00037 -0.00039 -0.00033 0.00004 0.00006 0.00016 0.00002 0.00004 0.00015 0.00009 0.00011 0.00022 0.00430 0.00334 0.00421 0.00326 0.00405 0.00309 0.00007 -0.00001 -0.00010 -0.00017 -0.00025 -0.00003 -0.00017 0.00005 2.63666 2.82199 2.75896 2.77378 1.87091 2.64047 1.88250 2.35732 2.37917 2.37734 2.78124 2.69179 2.64195 2.65507 2.70189 1.93793 2.94113 2.08004 2.91388 2.08073 2.07996 2.95223 2.09077 2.89692 2.08133 2.58230 2.07128 2.77244 1.89932 1.93014 1.92264 2.05658 2.09602 2.12764 2.25591 2.00790 2.01935 1.87751 1.84938 1.89790 2.01635 1.85067 1.96812 1.84684 1.90229 1.96600 1.91904 1.92978 1.89923 1.87216 1.93834 1.92900 1.78254 1.97287 1.96277 1.83681 1.93685 1.88376 1.92124 1.97034 1.91361 2.15519 1.92657 2.20074 2.15663 2.14344 1.98304 2.11747 2.03040 2.13529 2.09451 2.04625 2.14241 2.11873 2.22473 1.93972 2.38001 0.21390 -1.90615 -0.52089 1.55687 -2.62913 3.08866 -1.26025 0.93079 0.00944 3.11337 1.97472 -2.24734 -0.05357 -1.08614 0.97499 -3.11443 0.07705 -3.07815 3.13636 -0.01884 3.07707 -0.07307 0.01958 -3.13056 -3.14022 0.01487 -0.00751 -3.13562 3.13530 -0.00945 0.00265 3.14108 0.18139 -1.88165 2.29182 -1.89533 2.32482 0.21510 2.25562 0.19258 -1.91713 1.56616 -0.47330 -2.58629 -2.66518 1.57854 -0.53445 -0.56760 -2.60706 1.56313 -1.38061 2.81442 0.66981 0.61056 -1.47759 2.66098 2.73053 0.64237 -1.50224 2.50015 -0.68032 -1.75677 1.34594 0.42080 -2.75967 3.13363 -0.01372 0.00110 3.13694 -0.00100 -3.13920 -3.13699 0.00799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000020 0.008784 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.575049e-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 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 16 16 17 17 10 13 12 24 14 27 14 15 18 10 15 16 15 18 26 11 19 12 20 21 13 22 14 23 17 25 18 1.3952 1.4934 1.46 1.468 0.9901 1.3971 0.9962 1.2475 1.259 1.258 1.4717 1.4244 1.3981 1.405 1.4297 1.0255 1.5563 1.1007 1.5419 1.1011 1.1007 1.5622 1.1064 1.533 1.1014 1.3665 1.0961 1.4671 -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 = -0.0001|-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 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 10 12 14 10 10 15 15 15 18 2 2 2 8 8 11 10 10 10 12 12 20 3 3 3 11 11 13 2 2 2 12 12 14 4 4 5 6 6 8 8 8 17 1 1 16 7 7 9 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 24 27 15 16 16 18 26 26 8 11 19 11 19 19 12 20 21 20 21 21 11 13 22 13 22 22 12 14 23 14 23 23 5 13 13 8 9 9 17 25 25 16 18 18 9 17 17 108.8165 110.5832 110.1689 117.8346 120.0916 121.9059 129.2563 115.0373 115.7047 107.566 105.9634 108.7415 115.5263 106.0402 112.7679 105.8183 108.9998 112.6411 109.9527 110.5643 108.8169 107.2668 111.0561 110.525 102.1362 113.0302 112.4624 105.2409 110.9685 107.925 110.0933 112.8945 109.6371 123.487 110.3897 126.0859 123.5649 122.8134 113.617 121.3234 116.3297 122.3449 120.0107 117.2404 122.7482 121.3976 127.4639 111.1382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 24 24 24 27 27 15 15 15 16 16 16 10 10 16 16 10 10 15 15 18 18 26 26 15 15 26 26 2 2 2 8 8 8 19 19 19 10 10 10 20 20 20 21 21 21 3 3 3 11 11 11 22 22 22 2 2 12 12 23 23 8 8 25 25 1 1 16 2 2 2 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 10 10 10 13 13 13 12 12 12 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 8 11 19 12 14 23 11 13 22 5 13 2 11 19 2 11 19 6 9 6 9 17 25 17 25 6 8 6 8 7 17 7 17 12 20 21 12 20 21 12 20 21 3 13 22 3 13 22 3 13 22 2 14 23 2 14 23 2 14 23 4 5 4 5 4 5 1 18 1 18 7 9 7 136.3863 12.2829 -109.1913 -29.8605 89.2006 -150.6524 177.1499 -72.0213 53.5206 0.5368 178.4317 113.0867 -128.8236 -3.1244 -62.2927 55.797 -178.5038 4.4039 -176.3708 179.6943 -1.0804 176.3097 -4.1887 1.1233 -179.375 -179.918 0.8502 -0.4262 -179.658 179.6312 -0.5382 0.1422 179.9728 10.364 -107.8435 131.2772 -108.6137 133.1789 12.2995 129.2117 11.0043 -109.8751 89.7513 -27.1003 -148.1693 -152.6781 90.4703 -30.5987 -32.4997 -149.3513 89.5796 -79.1051 161.2509 38.3678 34.9816 -84.6624 152.4545 156.4427 36.7988 -86.0843 143.0015 -39.171 -100.8972 76.9303 23.878 -158.2946 179.5399 -0.7853 0.0686 179.7434 -0.0435 -179.8613 -179.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.10450319999984 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089269 0.000000 4.490842 3.262432 0.000000 7.312798 3.193149 4.415530 0.000000 7.824005 3.059208 4.342951 2.245598 0.000000 5.372666 3.677516 5.732472 6.781540 6.107379 0.000000 2.812351 6.074518 6.621954 8.842117 9.097833 4.583044 0.000000 3.612675 2.352727 3.574694 5.468869 5.158060 2.313240 4.097749 0.000000 3.618026 4.478391 5.760195 7.547983 7.413637 2.306011 2.277038 2.423039 0.000000 4.851177 1.447529 3.221121 4.471758 3.765492 2.774397 5.583637 1.492717 3.778835 0.000000 5.237973 2.405640 2.369246 4.637747 3.613729 4.004373 6.436510 2.523345 4.856956 1.533371 0.000000 5.366112 2.424177 1.430759 3.595026 3.021686 5.199706 7.081684 3.380024 5.783812 2.451821 1.533934 0.000000 5.402022 1.440758 2.428830 2.358741 2.478095 5.001755 6.947903 3.326052 5.612429 2.385574 2.447226 1.554846 0.000000 6.906685 2.366188 3.670614 1.368059 1.204650 5.858444 8.329936 4.598281 6.837243 3.396639 3.413719 2.546113 1.529390 0.000000 4.158141 3.362348 5.007301 6.532670 6.145084 1.214775 3.595501 1.440558 1.411155 2.508157 3.699935 4.744832 4.580237 5.689695 0.000000 2.329365 2.954498 3.083379 5.640616 5.734382 3.584149 3.638445 1.407346 2.795024 2.522892 3.066956 3.454501 3.483944 4.963250 2.480130 0.000000 1.332060 4.159201 4.216768 6.778094 7.045383 4.040868 2.422195 2.390408 2.414306 3.758501 4.371710 4.775391 4.750853 6.224810 2.826420 1.355324 0.000000 2.361982 4.913206 5.548656 7.759510 7.916224 3.643569 1.205678 2.895360 1.442609 4.382656 5.247563 5.915443 5.797382 7.177757 2.539590 2.504036 1.468310 0.000000 5.727232 2.046763 4.278618 4.912203 3.900147 2.272369 6.009810 2.139525 3.937172 1.122731 2.256427 3.333989 3.166996 3.798340 2.533244 3.434835 4.525054 4.852672 0.000000 6.300368 3.059559 3.244129 4.977176 3.459574 4.323344 7.315197 3.363950 5.566882 2.185015 1.108610 2.192359 3.102066 3.637551 4.306323 4.110684 5.383330 6.132544 2.412287 0.000000 4.810639 3.277705 2.388341 5.599827 4.683572 4.183615 6.057085 2.601051 4.683481 2.216715 1.111637 2.188452 3.319742 4.438913 3.724548 2.884049 4.035335 4.926147 2.950950 1.768719 0.000000 6.393142 3.285620 2.088277 3.669055 2.766195 6.078567 8.168898 4.422725 6.835638 3.348073 2.221723 1.109241 2.240060 2.610760 5.740441 4.546609 5.857458 7.003244 4.047103 2.395834 2.836323 0.000000 4.956738 2.050401 2.501908 2.405409 3.343159 5.527130 6.745244 3.651500 5.731730 3.116273 3.284402 2.247974 1.115210 2.202087 4.918618 3.424358 4.523987 5.674870 3.998700 4.095082 3.953195 2.954178 0.000000 5.032870 3.945728 0.980824 4.401172 4.561977 6.682609 7.373700 4.510494 6.658889 4.114679 3.233073 2.009914 2.847154 3.861424 5.948417 3.917513 4.955261 6.348767 5.151954 3.983191 3.290854 2.263830 2.716719 0.000000 2.640904 2.876921 2.082365 5.078028 5.282839 4.458323 4.582246 2.149021 3.900873 2.695018 2.794034 2.731703 2.917684 4.446692 3.459627 1.106894 2.169333 3.519707 3.777205 3.901090 2.649789 3.785030 2.739588 2.844099 0.000000 4.467983 5.298282 6.770575 8.368482 8.176467 2.529772 2.499967 3.348556 1.032562 4.588584 5.717549 6.727614 6.518116 7.660995 2.087631 3.827433 3.361589 2.129618 4.548464 6.326426 5.555732 7.757971 6.672138 7.679218 4.932958 0.000000 8.302945 4.003928 5.312643 0.998701 2.392366 7.463453 9.759987 6.333073 8.389905 5.246677 5.396303 4.404261 3.267607 1.985277 7.327350 6.596823 7.742161 8.676847 5.545203 5.583941 6.404397 4.309379 3.403453 5.252067 6.059446 9.167611 0.000000 0.7934927 0.2379715 0.2119042 -18.76105 -18.75861 -14.07412 -14.05729 -10.05917 -10.05439 -10.02998 -10.01962 -10.00249 -10.00235 -9.99387 -9.97360 -9.93819 -1.15216 -1.06318 -1.01869 -1.00655 -0.99869 -0.98469 -0.97554 -0.90517 -0.85877 -0.75288 -0.74755 -0.71803 -0.64491 -0.63880 -0.60593 -0.58253 -0.56826 -0.54679 -0.53933 -0.52188 -0.48868 -0.47821 -0.47536 -0.45863 -0.45268 -0.44292 -0.43930 -0.43347 -0.41888 -0.40696 -0.39567 -0.38441 -0.38038 -0.37685 -0.37085 -0.36775 -0.35497 -0.34271 -0.32729 -0.32493 -0.31269 -0.30375 -0.27692 -0.26864 -0.25769 -0.25688 -0.24165 -0.22856 -0.21213 -0.08419 -0.07449 -0.03446 -0.00266 0.01878 0.03257 0.04335 0.05296 0.06190 0.06834 0.07703 0.09303 0.09438 0.10777 0.10976 0.11159 0.12943 0.13904 0.15157 0.16542 0.18321 0.18560 0.19874 0.20238 0.21827 0.22514 0.22872 0.23065 0.24283 0.26320 0.26476 0.27558 0.28483 0.28963 0.29831 0.29950 0.30996 0.31898 0.32446 0.33563 0.33839 0.34459 0.35598 0.36934 0.38428 0.39296 0.39370 0.41976 0.42260 0.44242 0.45029 0.46664 0.47305 0.49836 0.50398 0.51659 0.52297 0.53953 0.54808 0.56205 0.56576 0.59442 0.61726 0.62403 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 F 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 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0.96933 0.83721 1.28262 1.05737 1.08026 0.42251 0.27588 0.31283 1.13245 0.85921 0.97493 0.83343 1.08251 1.16978 1.15793 0.21306 0.37167 0.38959 1.15921 0.83103 0.82565 0.71151 0.96429 1.04823 1.06717 0.11515 0.22556 0.24688 1.15923 0.83104 0.83144 0.74040 0.97608 1.04919 1.07671 0.18054 0.24963 0.33901 1.17451 0.81401 0.75578 0.56029 0.75590 0.83825 0.92263 -0.01118 0.10111 0.15187 1.17423 0.81416 0.72644 0.64189 0.88871 0.90877 0.89705 0.14426 0.16091 0.14201 1.17443 0.81409 0.74920 0.55469 0.92380 0.83030 0.80349 0.20554 0.03353 0.08020 1.17441 0.81392 0.74941 0.57892 0.78991 0.94874 0.83646 0.02221 0.17003 0.04352 1.17459 0.81390 0.81340 0.21174 0.87234 0.81588 0.77939 0.13536 0.07497 0.15161 1.17441 0.81437 0.79363 0.11441 0.85124 0.84613 0.82690 0.13590 0.08389 0.12049 1.17433 0.81412 0.76181 0.48396 0.97697 0.80984 0.82537 0.05541 0.09443 0.15626 1.17424 0.81407 0.76326 0.33072 0.95137 0.79715 0.83082 -0.02263 0.10615 0.12146 1.17445 0.81407 0.79384 0.20693 0.90513 0.81089 0.81622 0.09242 0.12304 0.14798 0.49918 0.20344 0.50698 0.22627 0.50099 0.22008 0.51423 0.21764 0.50534 0.21274 0.48703 0.14942 0.49119 0.18117 0.47664 0.15955 0.46835 0.14758 -6.7833 0.0250 2.3093 7.1656 -104.3953 -108.6249 -101.6699 16.0158 -9.4069 7.1887 0.5014 -3.7282 3.2268 16.0158 -9.4069 7.1887 -119.0375 -19.1848 -8.7447 -11.5513 -8.0591 -31.5447 -23.5798 -20.4594 9.7729 3.9025 -4518.1903 -831.6784 -807.3516 572.4324 -158.4352 63.6552 168.5388 -133.7247 141.8548 -952.4351 -722.9464 -285.2940 135.0560 -60.3643 78.5282 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 0 251.10450319999984 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.137034 0.000000 4.545754 3.041293 0.000000 8.252121 3.589988 4.413313 0.000000 7.872221 2.920551 4.621459 2.330536 0.000000 5.515824 3.797405 5.782426 6.922197 5.133078 0.000000 2.881162 6.181326 6.697298 9.727645 8.755705 4.683497 0.000000 3.682694 2.392211 3.586146 5.821754 4.663446 2.365806 4.143233 0.000000 3.673858 4.510444 5.733517 8.058333 6.741275 2.340142 2.345407 2.367839 0.000000 4.877011 1.493374 3.155655 4.508861 3.217180 2.820412 5.612787 1.471698 3.721265 0.000000 5.302072 2.435323 2.424082 4.297921 3.248788 4.052672 6.489805 2.561670 4.819672 1.556345 0.000000 5.534012 2.402354 1.467967 3.336041 3.219513 5.272298 7.240210 3.469699 5.821178 2.471444 1.541926 0.000000 5.890653 1.460005 2.498665 2.407121 2.481822 5.070164 7.367985 3.533667 5.816794 2.401720 2.414726 1.562218 0.000000 7.350639 2.466507 3.811807 1.397050 1.247549 5.556451 8.588257 4.570554 6.792824 3.192542 3.124780 2.536966 1.533014 0.000000 4.256911 3.422761 5.006881 6.856029 5.385360 1.258982 3.676849 1.424431 1.405021 2.480432 3.695813 4.793870 4.721414 5.538314 0.000000 2.391890 2.961562 3.120247 6.261414 5.559428 3.629804 3.666506 1.398068 2.728178 2.486708 3.100043 3.590055 3.855439 5.186584 2.467522 0.000000 1.395233 4.199903 4.263839 7.569639 6.874154 4.120598 2.445503 2.410027 2.389472 3.748649 4.408496 4.919227 5.168569 6.516918 2.861711 1.366485 0.000000 2.443994 4.965745 5.581794 8.508223 7.511940 3.693249 1.258029 2.887263 1.429748 4.357090 5.255126 6.025488 6.148463 7.348903 2.561366 2.487729 1.467141 0.000000 5.723842 2.120860 4.195071 4.765926 2.994536 2.258027 6.000582 2.067050 3.843723 1.100721 2.227047 3.302642 3.052258 3.375539 2.450069 3.357874 4.475965 4.784188 0.000000 6.344689 3.077259 3.339571 4.255472 2.840846 4.286880 7.317835 3.352199 5.470843 2.179545 1.101084 2.179139 2.911147 3.071648 4.234468 4.110935 5.385502 6.088879 2.349229 0.000000 4.835165 3.276205 2.485974 5.295409 4.330384 4.271167 6.089652 2.644555 4.650545 2.225425 1.100655 2.186604 3.346142 4.193254 3.741219 2.893700 4.044108 4.919775 2.924390 1.790425 0.000000 6.500786 3.358731 2.125530 3.148887 3.312868 6.155007 8.279848 4.501761 6.847035 3.409526 2.221799 1.106375 2.232790 2.658739 5.779392 4.644639 5.954003 7.071227 4.076896 2.412178 2.767558 0.000000 5.953489 2.081948 2.658480 2.453197 3.315823 5.871272 7.669357 4.186052 6.356176 3.298504 3.372362 2.234361 1.101397 2.167500 5.405066 4.227420 5.430515 6.510835 4.018239 3.964906 4.171659 2.785277 0.000000 5.044560 3.593124 0.990071 4.325860 5.020234 6.669766 7.400062 4.464174 6.575115 3.997507 3.305009 2.038896 2.793215 4.035978 5.888137 3.904760 4.955296 6.332606 5.018098 4.123563 3.440816 2.376585 2.591099 0.000000 2.665719 2.825445 2.118823 5.693704 5.343790 4.487643 4.596234 2.124928 3.822821 2.639466 2.824320 2.883142 3.323266 4.771696 3.428855 1.096076 2.161324 3.494128 3.691011 3.920227 2.642664 3.896560 3.561438 2.841420 0.000000 4.508732 5.336007 6.737367 8.850077 7.390573 2.524581 2.534379 3.286110 1.025514 4.529412 5.668884 6.750212 6.688295 7.556711 2.060422 3.753634 3.321558 2.089918 4.456085 6.212343 5.515473 7.756835 7.255607 7.587746 4.847981 0.000000 9.172178 4.355203 5.315962 0.996169 2.431154 7.401037 10.525919 6.543967 8.743049 5.163670 4.941195 4.138550 3.286263 1.975800 7.479618 7.105614 8.427044 9.296218 5.247203 4.700908 5.961700 3.825611 3.433540 5.256632 6.594149 9.480802 0.000000 0.8534321 0.2334875 0.1977363 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7056 LenP2D= 23628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.75D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.47397030520 -1007.08491752038 0.389052784819 -1007.74977236688 -0.664854846499 -1007.84451047691 -0.094738110038 -1007.86645154113 -0.021941064220 -1007.87155952905 -0.005107987916 -1007.87275160184 -0.001192072790 -1007.87280105771 -0.000049455870 -1007.87280794696 -0.000006889253 -1007.87279938422 0.000008562745 -1007.87279811959 0.000001264624 -1007.87280002878 -0.000001909187 -1007.87280007084 -0.000000042058 -1007.87280013238 -0.000000061539 -1007.87280013652 -0.000000004146 -1007.87280013685 -0.000000000326 -1007.87280013691 -0.000000000061 -1007.87280013691 0.000000000005 -1007.87280014 18 1.004512693844e+03 -5.142941263856e+03 1.742336334558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66875311e+00 9.83589190e-03 9.08529876e-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 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007258802 -0.042814518 0.035206300 0.002445223 -0.001410350 -0.014566814 0.011994706 -0.012472046 0.022391738 -0.006811041 -0.029214255 -0.011009500 -0.024236092 0.067661359 -0.005120592 -0.006777966 0.051267814 -0.043763468 0.070981172 -0.036867652 0.011136929 0.013289838 0.001292637 -0.000712433 -0.018561316 -0.004720891 0.008197206 0.016613121 0.007009723 -0.009750184 -0.003325483 0.019743826 0.004760990 -0.005234942 0.001141355 -0.003840578 -0.013515312 -0.003503824 -0.002101431 0.021329275 -0.051999171 0.012621436 0.003495275 -0.036341057 0.034457102 -0.013756510 0.013751005 -0.008834787 0.002533123 0.024846363 -0.022535183 -0.057347456 0.042394575 -0.019799782 0.008088948 -0.006755157 0.014876561 0.000248463 -0.004709027 -0.003334991 -0.003540698 -0.003820501 -0.005454164 0.001816688 0.001541483 -0.005181635 -0.009115249 0.007125842 0.003946747 -0.003226002 -0.005270149 0.002929075 0.007649718 0.002131457 -0.001435576 -0.005136879 -0.002923426 0.004237358 0.002840594 0.002914587 0.002679677 0.070981172 0.021334189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1007.89962054925 -1007.90129339501 -0.001672845768 -1007.90129421544 -0.000000820422 -1007.90129595665 -0.000001741209 -1007.90130431894 -0.000008362290 -1007.90117216296 0.000132155980 -1007.90117257429 -0.000000411334 -1007.90117241981 0.000000154477 -1007.90117262745 -0.000000207636 -1007.90117264280 -0.000000015356 -1007.90117264342 -0.000000000614 -1007.90117264349 -0.000000000075 -1007.90117264356 -0.000000000070 -1007.90117264355 0.000000000017 -1007.90117264 14 1.003647153572e+03 -5.118247309168e+03 1.730438771190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13099 0.86130 1.02878 0.91596 1.41292 1.26831 1.23292 0.48035 0.42737 0.40756 1.13245 0.85925 0.95178 0.92405 1.02200 1.10828 1.26495 0.23696 0.31170 0.41891 1.13234 0.85948 0.94276 0.92110 1.15645 1.10221 1.18357 0.42071 0.31992 0.41857 1.13237 0.85936 0.95551 0.88532 1.01190 1.21106 1.22073 0.22896 0.44088 0.46593 1.13256 0.85912 0.98080 0.84889 1.28085 1.04179 1.04756 0.43948 0.24647 0.32650 1.13252 0.85918 0.97432 0.85867 1.28198 1.04622 1.05207 0.42948 0.31996 0.29825 1.13256 0.85912 0.97930 0.85817 1.04342 1.13281 1.18968 0.22144 0.39067 0.41108 1.15917 0.83107 0.82633 0.69811 0.97091 1.08142 1.04451 0.09780 0.27529 0.19219 1.15921 0.83106 0.83146 0.73247 0.97776 1.07867 1.05721 0.14584 0.31494 0.28549 1.17450 0.81400 0.75396 0.56603 0.76053 0.80476 0.94992 -0.01579 0.08751 0.14936 1.17424 0.81417 0.72619 0.64629 0.88756 0.90261 0.89904 0.15830 0.14178 0.16084 1.17449 0.81408 0.74780 0.56090 0.90356 0.82411 0.80544 0.18068 0.04604 0.07535 1.17442 0.81395 0.74765 0.57735 0.75793 0.95921 0.85066 0.00780 0.21198 0.04929 1.17469 0.81393 0.81462 0.23556 0.82623 0.81504 0.78296 0.09737 0.10384 0.15598 1.17445 0.81439 0.79378 0.11650 0.84459 0.82734 0.83353 0.14686 0.10594 0.10078 1.17433 0.81413 0.76424 0.48125 0.98138 0.80340 0.82640 0.04986 0.14266 0.13964 1.17433 0.81410 0.76119 0.35815 0.93821 0.81303 0.78720 -0.03944 0.13271 0.09724 1.17450 0.81411 0.79197 0.22935 0.89246 0.79654 0.81637 0.06754 0.15197 0.15384 0.50746 0.19405 0.50919 0.21388 0.50666 0.21500 0.51461 0.23458 0.51029 0.20425 0.48351 0.15604 0.49390 0.16165 0.48007 0.15157 0.46969 0.14227 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 F O O O O O O N N C C C C C C C C C H H H H H H H H H -0.166461 -0.230346 -0.457114 -0.412030 -0.204021 -0.252662 -0.218242 -0.176787 -0.414103 -0.044791 -0.511035 -0.132448 -0.150230 0.179774 0.241842 -0.177292 0.163268 0.111352 0.298484 0.276937 0.278337 0.250812 0.285455 0.360452 0.344454 0.368356 0.388039 0.00000 -3.33535812e+00 4.87639723e-02 8.43519227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4776 0.1239 2.1440 8.7454 -100.3843 -106.1724 -109.1463 10.3234 -11.4235 6.6145 4.8501 -0.9381 -3.9120 10.3234 -11.4235 6.6145 -232.3086 -37.7433 -7.7880 -5.5345 24.1771 -56.4038 -19.5497 -25.0494 15.2264 12.2910 -4598.0152 -628.9770 -978.3013 233.5720 -245.5441 61.5270 217.3532 -246.6424 217.3947 -940.1144 -872.2520 -280.4151 102.0355 -116.7949 67.1846 0 -1007.9011726 6.967E-9 3.948E-5 3.6058937,-0.6974403,-2.9084534,7.6751907,-8.4931184,4.9177063 C01 [X(C9H9F1N2O6)] -3.3353581 0.048764 0.8435192 @ -0.000008323 0.000007843 0.000017201 0.000025962 0.000013761 -0.000001683 -0.000041595 0.000010739 -0.000080536 -0.000110286 -0.000064975 0.000023270 -0.000020463 -0.000109462 0.000072608 0.000006241 0.000004541 -0.000017444 -0.000002148 0.000014830 0.000003184 0.000036770 0.000007788 -0.000005587 0.000004020 0.000038992 -0.000036007 0.000001343 -0.000004139 -0.000017746 -0.000010338 0.000050073 0.000009456 0.000024263 -0.000019507 0.000014049 -0.000068478 -0.000018191 0.000031235 0.000156881 0.000129571 -0.000093251 -0.000000974 -0.000056660 0.000021472 -0.000012627 -0.000005393 0.000017118 0.000023220 0.000030687 -0.000016380 -0.000012970 -0.000053042 0.000026058 -0.000006938 -0.000008486 -0.000005498 0.000012589 -0.000006740 -0.000023526 0.000004691 0.000006655 0.000000273 -0.000017536 -0.000014613 0.000006954 0.000009284 -0.000003087 0.000008939 -0.000000422 0.000055296 0.000041772 0.000001406 0.000002846 0.000004179 0.000010060 -0.000021167 0.000004750 -0.000003634 0.000011842 -0.000004860 251.10450319999984 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266285 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H9FN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.10450319999984 0 1 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9598.inp" -scrdir="/scratch/" chk=000266285-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266285 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 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000310 0.000066 0.016395 0.007441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.896480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.2601981453 198 468 198 67 67 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 27 27 27 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 0 251.10450319999984 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.137034 0.000000 4.545754 3.041294 0.000000 8.252121 3.589988 4.413313 0.000000 7.872221 2.920551 4.621459 2.330536 0.000000 5.515823 3.797405 5.782426 6.922197 5.133077 0.000000 2.881162 6.181326 6.697298 9.727646 8.755705 4.683497 0.000000 3.682694 2.392211 3.586146 5.821754 4.663446 2.365806 4.143233 0.000000 3.673858 4.510444 5.733518 8.058333 6.741275 2.340142 2.345407 2.367839 0.000000 4.877010 1.493374 3.155655 4.508861 3.217180 2.820412 5.612786 1.471697 3.721264 0.000000 5.302071 2.435323 2.424082 4.297921 3.248789 4.052671 6.489805 2.561669 4.819672 1.556346 0.000000 5.534013 2.402355 1.467967 3.336042 3.219514 5.272298 7.240211 3.469699 5.821178 2.471445 1.541926 0.000000 5.890653 1.460005 2.498665 2.407121 2.481822 5.070164 7.367985 3.533667 5.816794 2.401720 2.414726 1.562218 0.000000 7.350639 2.466506 3.811807 1.397050 1.247549 5.556451 8.588256 4.570553 6.792824 3.192542 3.124781 2.536966 1.533014 0.000000 4.256910 3.422761 5.006881 6.856029 5.385361 1.258982 3.676848 1.424432 1.405021 2.480431 3.695814 4.793870 4.721414 5.538314 0.000000 2.391890 2.961562 3.120248 6.261414 5.559428 3.629803 3.666506 1.398068 2.728178 2.486708 3.100043 3.590056 3.855439 5.186584 2.467522 0.000000 1.395233 4.199904 4.263839 7.569639 6.874154 4.120599 2.445503 2.410028 2.389473 3.748648 4.408496 4.919228 5.168569 6.516918 2.861711 1.366485 0.000000 2.443994 4.965745 5.581795 8.508224 7.511940 3.693250 1.258028 2.887264 1.429749 4.357090 5.255127 6.025489 6.148464 7.348903 2.561366 2.487729 1.467141 0.000000 5.723842 2.120860 4.195072 4.765926 2.994537 2.258026 6.000582 2.067049 3.843723 1.100722 2.227047 3.302642 3.052259 3.375539 2.450069 3.357874 4.475965 4.784188 0.000000 6.344688 3.077259 3.339571 4.255472 2.840846 4.286880 7.317834 3.352198 5.470843 2.179545 1.101084 2.179138 2.911147 3.071648 4.234468 4.110934 5.385503 6.088879 2.349229 0.000000 4.835165 3.276205 2.485975 5.295409 4.330384 4.271166 6.089652 2.644555 4.650545 2.225424 1.100655 2.186604 3.346142 4.193254 3.741219 2.893700 4.044108 4.919776 2.924389 1.790424 0.000000 6.500786 3.358731 2.125530 3.148887 3.312869 6.155007 8.279848 4.501760 6.847035 3.409526 2.221799 1.106375 2.232790 2.658739 5.779392 4.644639 5.954003 7.071227 4.076896 2.412178 2.767558 0.000000 5.953489 2.081948 2.658480 2.453198 3.315823 5.871272 7.669357 4.186052 6.356176 3.298504 3.372362 2.234360 1.101396 2.167500 5.405066 4.227420 5.430516 6.510836 4.018239 3.964905 4.171659 2.785277 0.000000 5.044559 3.593124 0.990070 4.325861 5.020234 6.669765 7.400062 4.464174 6.575115 3.997507 3.305009 2.038896 2.793215 4.035978 5.888137 3.904760 4.955296 6.332606 5.018098 4.123562 3.440816 2.376584 2.591099 0.000000 2.665719 2.825446 2.118823 5.693705 5.343791 4.487643 4.596234 2.124929 3.822822 2.639466 2.824320 2.883143 3.323266 4.771696 3.428855 1.096077 2.161324 3.494128 3.691011 3.920227 2.642665 3.896560 3.561439 2.841420 0.000000 4.508731 5.336007 6.737367 8.850077 7.390572 2.524581 2.534379 3.286110 1.025513 4.529411 5.668884 6.750212 6.688295 7.556710 2.060421 3.753633 3.321558 2.089918 4.456084 6.212343 5.515472 7.756834 7.255607 7.587746 4.847980 0.000000 9.172178 4.355202 5.315962 0.996168 2.431153 7.401036 10.525918 6.543966 8.743048 5.163670 4.941195 4.138549 3.286263 1.975800 7.479618 7.105614 8.427044 9.296218 5.247203 4.700907 5.961699 3.825612 3.433540 5.256632 6.594149 9.480801 0.000000 C9H9FN2O6 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 0 251.10450319999984 AuxInfo=1/0/N:11,16,17,12,10,13,18,14,15,1,9,8,3,7,4,5,6,2/CRV:2.3,3.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:27FOOOO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s2s8;s10;s3s11;s2s12;s4s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s11;s12;s13;s3;s16;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8534321 0.2334875 0.1977363 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= 8001 NPrTT= 42021 LenC2= 7056 LenP2D= 23628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.75D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.48506355273 -1006.91014921165 0.574914341076 -1007.51830523260 -0.608156020947 -1007.88546762910 -0.367162396498 -1007.89460671866 -0.009139089566 -1007.90004798846 -0.005441269800 -1007.90098198523 -0.000933996770 -1007.90114283616 -0.000160850929 -1007.90116835991 -0.000025523748 -1007.90117339092 -0.000005031008 -1007.90115449188 0.000018899038 -1007.90115283326 0.000001658624 -1007.90115502232 -0.000002189061 -1007.90115499451 0.000000027802 -1007.90115505714 -0.000000062626 -1007.90115506260 -0.000000005465 -1007.90115506308 -0.000000000472 -1007.90115506311 -0.000000000036 -1007.90115506310 0.000000000009 -1007.90115506 19 1.003647253395e+03 -5.118247348590e+03 1.730438741987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022957. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 3.74D+02 1.00D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 2.39D+02 3.31D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 8.17D-01 1.04D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 7.95D-04 3.61D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 2.88D-07 4.91D-05. 18 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 2.68D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 3.41D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.674 -4.101 129.650 4.232 -7.747 77.055 336.794 -28.383 267.381 18.367 -29.991 130.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1646.400S Sun Mar 4 04:38:07 2018 -24.28970 -18.84632 -18.81031 -18.80522 -18.80228 -18.76438 -18.76096 -14.08688 -14.06716 -10.06962 -10.06256 -10.03474 -10.01865 -10.00860 -10.00731 -10.00364 -9.97892 -9.94137 -1.12096 -1.05245 -1.00714 -0.99275 -0.97459 -0.97114 -0.96775 -0.91376 -0.86774 -0.75605 -0.75164 -0.72189 -0.65303 -0.64749 -0.61183 -0.58157 -0.57215 -0.54296 -0.53536 -0.51371 -0.48980 -0.48730 -0.47451 -0.45610 -0.45148 -0.44167 -0.43660 -0.42825 -0.42062 -0.40231 -0.39341 -0.38538 -0.37877 -0.37705 -0.37160 -0.36150 -0.36009 -0.33756 -0.33009 -0.32565 -0.31372 -0.31103 -0.27669 -0.27426 -0.25803 -0.25781 -0.24454 -0.22766 -0.22042 -0.09322 -0.08902 -0.04950 -0.00351 0.00855 0.01939 0.02732 0.05145 0.05679 0.06277 0.07159 0.08358 0.08991 0.09976 0.10325 0.10898 0.12375 0.13212 0.13493 0.15426 0.16654 0.17293 0.18872 0.19541 0.21062 0.21545 0.22247 0.22957 0.23726 0.25141 0.26620 0.27394 0.28080 0.28155 0.29534 0.29807 0.30764 0.31301 0.32035 0.33183 0.34033 0.34743 0.35661 0.36336 0.37013 0.38098 0.38884 0.41694 0.42111 0.42661 0.43933 0.45004 0.45347 0.46362 0.46764 0.49052 0.50646 0.52715 0.53645 0.54304 0.56041 0.59122 0.61367 0.62046 0.64224 0.65369 0.68138 0.69372 0.71679 0.73551 0.73782 0.75541 0.77015 0.77470 0.78325 0.79324 0.80267 0.82361 0.83828 0.84523 0.86105 0.87831 0.88815 0.91655 0.91941 0.93335 0.94476 0.95669 0.96532 0.98846 0.99955 1.01234 1.02334 1.06037 1.07410 1.08715 1.12342 1.14899 1.16828 1.20221 1.20590 1.26479 1.33759 1.36420 1.40808 1.49114 1.57533 1.64845 1.67492 1.68083 1.71660 1.78018 1.93442 22.25984 22.32372 22.37492 22.45795 22.50690 22.53095 22.56259 22.61968 22.65900 31.43640 31.45555 41.41586 41.46699 41.49917 41.52346 41.52547 41.54500 52.97792 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 F O O O O O O N N C C C C C C C C C H H H H H H H H H -0.166462 -0.230404 -0.457119 -0.412040 -0.204033 -0.252674 -0.218250 -0.176835 -0.414133 -0.044603 -0.510946 -0.132576 -0.150178 0.179749 0.241873 -0.177115 0.163215 0.111439 0.298375 0.276880 0.278296 0.250834 0.285458 0.360455 0.344383 0.368355 0.388054 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 F O O O O O O N N C C C C C C C C C -0.166462 -0.230404 -0.096664 -0.023986 -0.204033 -0.252674 -0.218250 -0.176835 -0.045778 0.253772 0.044230 0.118257 0.135280 0.179749 0.241873 0.167268 0.163215 0.111439 0.00000 3.19398215e+00 1.09331656e+00 6.64982270e-01 1.86673961e+02 -4.10133375e+00 1.29649564e+02 4.23190397e+00 -7.74748198e+00 7.70546612e+01 -16.4457 -5.9862 -1.9874 -0.0009 0.0004 0.0005 27.7091 34.9281 52.8575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5549 34.5266 52.8334 55.0320 105.5423 119.5306 158.2804 165.0219 182.7963 240.1003 260.5969 287.6670 306.3096 326.8237 341.0174 362.6030 379.7356 384.9481 418.5888 456.9100 483.0126 534.7390 598.1573 603.1409 623.8177 672.2939 687.3164 695.3666 709.7776 717.8910 744.0648 774.1632 785.1460 806.2048 872.9178 886.1254 889.7931 927.7867 937.4897 951.8043 1009.2734 1028.3678 1040.7621 1068.4228 1114.5053 1130.8016 1154.9081 1173.5819 1207.6630 1225.1344 1241.6518 1270.1404 1273.1173 1301.7059 1314.0801 1334.4337 1339.1866 1362.5179 1368.3621 1384.7575 1427.8109 1449.6477 1633.9120 1648.2588 1666.0866 1675.3076 3021.3778 3054.9579 3084.8300 3091.4226 3123.4379 3126.0316 3508.0921 3523.3687 3572.2249 10.3971 7.6989 8.3023 8.4256 10.1421 8.3520 5.4474 7.0070 5.5513 7.9652 7.1039 14.8307 5.3161 1.2188 6.4270 4.3575 8.6088 4.2731 3.4249 9.2897 5.5002 6.3895 1.6682 4.1398 4.1923 4.6893 2.2760 3.6652 5.8575 8.6975 8.1407 2.1936 6.0417 3.1420 4.5906 4.9192 3.7656 2.6713 1.4167 2.8041 4.9611 2.4720 3.4528 2.5775 2.5857 5.7677 1.2138 1.5270 4.5861 1.4044 1.3760 1.7035 1.8084 1.4097 1.4190 2.3118 1.7085 1.6639 1.5151 1.7776 2.0459 1.1020 5.6513 12.2683 8.9623 6.3028 1.0860 1.0625 1.0875 1.0880 1.1037 1.0976 1.0642 1.0770 1.0664 0.0047 0.0054 0.0137 0.0150 0.0666 0.0703 0.0804 0.1124 0.1093 0.2705 0.2842 0.7231 0.2939 0.0767 0.4404 0.3376 0.7314 0.3731 0.3536 1.1426 0.7560 1.0765 0.3517 0.8873 0.9612 1.2487 0.6335 1.0442 1.7386 2.6409 2.6554 0.7746 2.1944 1.2032 2.0610 2.2758 1.7566 1.3548 0.7336 1.4967 2.9774 1.5403 2.2036 1.7335 1.8923 4.3454 0.9539 1.2391 3.9408 1.2420 1.2499 1.6192 1.7269 1.4073 1.4437 2.4254 1.8053 1.8200 1.6715 2.0083 2.4574 1.3645 8.8891 19.6375 14.6577 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