Gaussian 09 GINC-KIMIK2034 CBGUSER 000292105 EM64L-G09RevD.01 10-Apr-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 262.11219999999986 0 1 AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12305.inp" -scrdir="/scratch/" chk=000292105.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 000292105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 19 19 12 15 11 27 13 28 14 29 15 17 18 10 16 18 30 10 18 19 12 13 20 16 21 14 22 15 23 24 25 26 31 32 33 34 35 36 1.4474 1.4287 1.4364 0.9879 1.4271 0.9952 1.4357 0.9846 1.4253 1.4449 1.2154 1.1944 1.4805 1.3954 1.0262 1.3472 1.4699 1.4896 1.5411 1.5543 1.1115 1.5381 1.1167 1.5467 1.1178 1.5447 1.1176 1.1096 1.1199 1.116 1.0939 1.0938 1.0972 1.1026 1.1039 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 11 13 14 15 16 16 18 10 10 18 7 2 2 2 12 12 13 1 1 1 11 11 16 3 3 3 11 11 14 4 4 4 13 13 15 1 1 1 5 5 14 8 8 8 12 12 25 5 5 5 31 31 32 6 6 8 9 9 9 34 34 35 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 15 27 28 29 17 18 30 30 18 19 19 9 12 13 20 13 20 20 11 16 21 16 21 21 11 14 22 14 22 22 13 15 23 15 23 23 5 14 24 14 24 24 12 25 26 25 26 26 31 32 33 32 33 33 8 9 9 34 35 36 35 36 36 114.2159 109.7247 110.1665 109.8366 115.1189 118.5708 114.308 120.9817 120.2308 123.5224 116.2062 118.8013 104.0869 107.8647 109.2966 113.3974 111.9748 109.928 107.1511 104.3164 109.4433 112.7695 110.717 112.0895 108.0738 108.499 103.1533 115.9199 111.0849 109.298 108.2742 102.731 109.4286 114.9471 110.7757 110.2793 108.0403 113.462 103.5201 103.3763 113.9515 114.6175 110.8433 110.6504 107.287 109.6263 110.7085 107.6552 110.5422 109.8481 102.5984 111.5767 110.9861 110.9445 124.4082 119.0238 116.3767 110.3583 110.3341 110.5637 108.4867 108.4093 108.6257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 15 15 15 12 12 12 27 27 27 28 28 28 29 29 29 17 17 17 15 15 15 18 18 18 30 30 30 16 16 30 30 18 19 10 10 19 19 10 10 10 18 18 18 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 1 1 1 11 11 11 21 21 21 3 3 3 11 11 11 22 22 22 4 4 4 13 13 13 23 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 14 14 14 12 12 12 15 15 15 11 11 11 13 13 13 14 14 14 15 15 15 17 17 17 16 16 16 16 16 16 18 18 18 18 10 10 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 16 21 5 14 24 12 13 20 11 14 22 13 15 23 1 14 24 31 32 33 12 25 26 12 25 26 6 9 6 9 7 7 6 8 6 8 34 35 36 34 35 36 1 16 21 1 16 21 1 16 21 3 14 22 3 14 22 3 14 22 8 25 26 8 25 26 8 25 26 4 15 23 4 15 23 4 15 23 1 5 24 1 5 24 1 5 24 -72.8709 167.342 47.2316 -67.9146 46.0767 170.925 167.1535 -72.1135 47.3765 -53.3338 73.1105 -171.0365 -69.7851 168.2105 51.0506 -72.0852 167.3939 42.3536 55.94 -67.6184 174.3414 -97.9418 23.8996 141.0764 54.822 176.6634 -66.1598 -19.8209 165.2709 -170.7106 14.3812 -178.1603 -0.5668 162.7762 -22.0273 -14.9878 160.2087 89.0379 -30.8433 -151.0299 -93.2795 146.8393 26.6527 158.908 -86.875 39.6219 41.9591 156.1761 -77.327 -83.1451 31.0719 157.5688 14.5401 -107.4445 127.0208 129.2543 7.2698 -118.265 -104.5488 133.4666 7.9319 -61.7793 175.7815 57.1585 -177.7036 59.8572 -58.7658 56.5365 -65.9027 175.4743 90.7164 -155.1056 -29.2795 -147.5251 -33.347 92.4791 -21.0853 93.0927 -141.0812 125.5909 -117.6513 6.9571 8.2266 124.9845 -110.4072 -117.8558 -1.0979 123.5104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9719 LenP2D= 31137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.27D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00185 0.00253 0.00308 0.00348 0.00389 0.00751 0.00838 0.00901 0.00956 0.01066 0.01358 0.01580 0.01614 0.01794 0.02948 0.03619 0.03663 0.04193 0.04346 0.04629 0.04794 0.05016 0.05180 0.05325 0.05418 0.05519 0.06236 0.06629 0.06948 0.07066 0.07389 0.07471 0.07845 0.08104 0.09044 0.09231 0.10002 0.10579 0.10907 0.12475 0.12664 0.15118 0.15802 0.15875 0.15981 0.16002 0.16042 0.16103 0.16278 0.16436 0.16821 0.17165 0.17823 0.18547 0.19755 0.19994 0.21055 0.22019 0.22219 0.24400 0.25042 0.25209 0.25544 0.26056 0.26818 0.28148 0.28629 0.28913 0.31584 0.31642 0.31845 0.31902 0.32003 0.32316 0.32535 0.32735 0.32959 0.33137 0.33202 0.33398 0.33991 0.34341 0.34378 0.34402 0.34935 0.35716 0.38692 0.39223 0.39738 0.40253 0.41159 0.42819 0.43452 0.45184 0.47701 0.48681 0.50579 0.51231 0.56115 0.83281 1.00187 RFO step: Lambda=-5.42849579D-08. 1 2 3 0.00176395 0.00000249 0.00000000 0.00000173 0.00000101 0.00000101 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 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.80625 2.80821 2.79888 1.86596 2.76806 1.88613 2.75994 1.87994 2.72060 2.78429 2.38607 2.41860 2.76582 2.58493 1.93638 2.63359 2.75752 2.78149 2.93568 2.92587 2.09584 2.89699 2.09529 2.92225 2.08246 2.90833 2.09878 2.09029 2.08684 2.09384 2.09030 2.09394 2.07901 2.08570 2.08536 2.07651 1.94695 1.93136 1.84667 1.85485 1.98974 2.13444 2.06468 2.07858 2.04009 2.13158 2.11125 1.99301 1.93647 1.83321 1.91598 1.91531 1.94655 1.91295 1.91901 1.83521 1.90113 1.98215 1.89254 1.93221 1.93898 1.90795 1.85092 1.94133 1.92010 1.90210 1.91076 1.87883 1.93792 1.93255 1.90335 1.90056 1.94249 1.93194 1.81302 1.87621 1.95996 1.94118 1.92776 1.88511 1.91944 1.93872 1.90067 1.89183 1.94583 1.93106 1.84444 1.91145 1.91576 1.91427 2.20262 2.09342 1.98715 1.92029 1.91816 1.87380 1.88724 1.93226 1.93239 -1.22201 2.92115 0.84958 -1.30056 0.78487 2.86992 1.42402 -2.79078 -0.73547 -0.59737 1.55162 -2.68333 -0.81379 -2.91568 1.28872 -1.23970 2.92521 0.78457 1.13134 -1.00040 -3.07129 -2.14140 -0.01801 2.04345 0.88677 3.01016 -1.21157 -0.08126 3.05922 -3.10856 0.03193 -3.12921 -0.01217 3.06339 -0.07717 -0.05395 3.08868 1.08312 -0.99312 -3.09605 -2.08401 2.12293 0.02000 2.44471 -1.78778 0.36785 0.42664 2.47734 -1.65022 -1.69659 0.35411 2.50974 0.69976 -1.42992 2.74393 2.78235 0.65268 -1.45666 -1.35760 2.79590 0.68656 -1.04761 -3.13900 1.06195 3.13680 1.04541 -1.03683 1.00298 -1.08840 3.11254 0.98854 3.05735 -1.13491 3.13612 -1.07825 1.01267 -1.02718 1.04163 3.13255 2.41928 -1.73903 0.41315 0.33119 2.45606 -1.67494 -1.76140 0.36347 2.51566 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00014 0.00003 0.00011 0.00011 -0.00002 -0.00005 0.00005 -0.00006 -0.00007 0.00002 -0.00004 -0.00002 0.00002 0.00006 -0.00002 -0.00004 -0.00006 -0.00002 0.00005 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00003 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00008 -0.00018 0.00015 0.00011 0.00001 -0.00004 -0.00003 0.00002 -0.00007 0.00010 -0.00004 -0.00001 0.00004 0.00006 -0.00015 0.00003 -0.00002 0.00005 -0.00006 0.00006 0.00004 0.00006 0.00003 -0.00014 0.00005 0.00003 -0.00012 0.00003 -0.00007 0.00007 0.00005 -0.00011 0.00002 0.00007 -0.00010 0.00007 0.00004 -0.00010 -0.00007 0.00005 0.00002 0.00006 0.00000 0.00006 -0.00006 -0.00012 0.00010 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00006 0.00000 -0.00010 0.00002 0.00008 -0.00011 0.00004 0.00012 0.00007 -0.00002 -0.00012 -0.00001 -0.00009 0.00001 0.00034 0.00036 0.00034 -0.00057 -0.00048 -0.00046 -0.00108 -0.00099 -0.00096 0.00000 -0.00005 -0.00008 0.00006 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-0.00019 0.00024 0.00001 0.00002 0.00021 -0.00029 0.00005 0.00001 0.00015 0.00037 0.00048 0.00036 -0.00141 -0.00134 -0.00136 -0.00082 -0.00085 -0.00081 -0.00013 -0.00010 -0.00009 0.00009 0.00003 0.00003 0.00180 0.00188 0.00185 0.00317 0.00322 0.00319 0.00287 0.00292 0.00289 -0.00021 -0.00009 0.00007 0.00020 0.00005 0.00010 0.00023 0.00011 0.00018 0.00007 -0.00406 -0.00412 -0.00391 -0.00401 -0.00407 -0.00386 -0.00038 -0.00034 -0.00048 -0.00033 -0.00029 -0.00043 -0.00051 -0.00047 -0.00061 0.00019 0.00024 0.00008 0.00015 0.00020 0.00003 0.00031 0.00036 0.00019 -0.00038 -0.00045 -0.00047 -0.00037 -0.00044 -0.00046 -0.00036 -0.00042 -0.00045 0.00059 0.00035 0.00050 0.00055 0.00031 0.00046 0.00069 0.00045 0.00060 -0.00062 -0.00047 -0.00044 -0.00053 -0.00038 -0.00035 -0.00063 -0.00047 -0.00044 2.80607 2.80830 2.79896 1.86602 2.76806 1.88605 2.75996 1.87988 2.72051 2.78433 2.38607 2.41859 2.76585 2.58498 1.93633 2.63353 2.75740 2.78147 2.93571 2.92580 2.09585 2.89700 2.09532 2.92217 2.08246 2.90834 2.09879 2.09027 2.08682 2.09378 2.09030 2.09394 2.07901 2.08566 2.08539 2.07652 1.94696 1.93109 1.84685 1.85490 1.98979 2.13435 2.06485 2.07848 2.04001 2.13161 2.11130 1.99299 1.93641 1.83314 1.91589 1.91542 1.94659 1.91301 1.91896 1.83525 1.90121 1.98219 1.89261 1.93204 1.93896 1.90792 1.85080 1.94133 1.92016 1.90220 1.91076 1.87859 1.93800 1.93264 1.90334 1.90064 1.94260 1.93189 1.81290 1.87627 1.95997 1.94115 1.92797 1.88507 1.91928 1.93868 1.90063 1.89190 1.94576 1.93110 1.84445 1.91140 1.91584 1.91428 2.20259 2.09351 1.98709 1.92010 1.91840 1.87381 1.88726 1.93247 1.93209 -1.22196 2.92116 0.84973 -1.30019 0.78535 2.87028 1.42261 -2.79212 -0.73683 -0.59819 1.55076 -2.68415 -0.81392 -2.91578 1.28863 -1.23962 2.92524 0.78460 1.13314 -0.99851 -3.06943 -2.13823 -0.01479 2.04664 0.88964 3.01308 -1.20868 -0.08148 3.05914 -3.10849 0.03212 -3.12915 -0.01207 3.06362 -0.07706 -0.05376 3.08874 1.07906 -0.99724 -3.09996 -2.08803 2.11886 0.01614 2.44433 -1.78812 0.36737 0.42631 2.47705 -1.65065 -1.69710 0.35364 2.50913 0.69995 -1.42968 2.74400 2.78250 0.65287 -1.45663 -1.35729 2.79626 0.68676 -1.04799 -3.13944 1.06148 3.13642 1.04497 -1.03729 1.00262 -1.08883 3.11209 0.98913 3.05771 -1.13441 3.13667 -1.07794 1.01313 -1.02650 1.04208 3.13315 2.41866 -1.73950 0.41272 0.33066 2.45568 -1.67529 -1.76203 0.36300 2.51521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.007691 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.533181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 19 19 12 15 11 27 13 28 14 29 15 17 18 10 16 18 30 10 18 19 12 13 20 16 21 14 22 15 23 24 25 26 31 32 33 34 35 36 1.485 1.486 1.4811 0.9874 1.4648 0.9981 1.4605 0.9948 1.4397 1.4734 1.2627 1.2799 1.4636 1.3679 1.0247 1.3936 1.4592 1.4719 1.5535 1.5483 1.1091 1.533 1.1088 1.5464 1.102 1.539 1.1106 1.1061 1.1043 1.108 1.1061 1.1081 1.1002 1.1037 1.1035 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 11 13 14 15 16 16 18 10 10 18 7 2 2 2 12 12 13 1 1 1 11 11 16 3 3 3 11 11 14 4 4 4 13 13 15 1 1 1 5 5 14 8 8 8 12 12 25 5 5 5 31 31 32 6 6 8 9 9 9 34 34 35 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 15 27 28 29 17 18 30 30 18 19 19 9 12 13 20 13 20 20 11 16 21 16 21 21 11 14 22 14 22 22 13 15 23 15 23 23 5 14 24 14 24 24 12 25 26 25 26 26 31 32 33 32 33 33 8 9 9 34 35 36 35 36 36 111.5523 110.6587 105.8063 106.2751 114.0036 122.2941 118.2977 119.0941 116.8884 122.1304 120.9659 114.1911 110.9515 105.0351 109.7776 109.7391 111.5293 109.6042 109.9513 105.1497 108.9269 113.5687 108.4348 110.7076 111.0951 109.3173 106.0499 111.2302 110.0135 108.9823 109.4783 107.649 111.0347 110.727 109.0537 108.8941 111.2964 110.6918 103.8782 107.4989 112.2973 111.2213 110.4523 108.0089 109.9757 111.0806 108.9006 108.394 111.4876 110.6418 105.6788 109.5181 109.7651 109.6797 126.201 119.9439 113.8551 110.0246 109.9025 107.3606 108.1307 110.7105 110.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 15 15 15 12 12 12 27 27 27 28 28 28 29 29 29 17 17 17 15 15 15 18 18 18 30 30 30 16 16 30 30 18 19 10 10 19 19 10 10 10 18 18 18 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 1 1 1 11 11 11 21 21 21 3 3 3 11 11 11 22 22 22 4 4 4 13 13 13 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 14 14 12 12 12 15 15 15 11 11 11 13 13 13 14 14 14 15 15 15 17 17 17 16 16 16 16 16 16 18 18 18 18 10 10 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 16 21 5 14 24 12 13 20 11 14 22 13 15 23 1 14 24 31 32 33 12 25 26 12 25 26 6 9 6 9 7 7 6 8 6 8 34 35 36 34 35 36 1 16 21 1 16 21 1 16 21 3 14 22 3 14 22 3 14 22 8 25 26 8 25 26 8 25 26 4 15 23 4 15 23 4 15 23 1 5 24 1 5 24 1 5 -70.0161 167.3698 48.6772 -74.5165 44.9696 164.4341 81.5901 -159.8997 -42.1393 -34.2266 88.9011 -153.7437 -46.6269 -167.0561 73.8379 -71.0297 167.602 44.9526 64.8213 -57.3185 -175.9718 -122.6931 -1.032 117.0811 50.8081 172.4692 -69.4177 -4.6561 175.2806 -178.1074 1.8292 -179.2902 -0.6973 175.5195 -4.4215 -3.0909 176.9681 62.0585 -56.9014 -177.3905 -119.4051 121.635 1.146 140.0715 -102.4324 21.0762 24.4447 141.9409 -94.5506 -97.2072 20.289 143.7975 40.0932 -81.9284 157.2153 159.4171 37.3955 -83.4607 -77.785 160.1934 39.3372 -60.0237 -179.8512 60.8451 179.7252 59.8976 -59.4061 57.4666 -62.361 178.3353 56.6392 175.1735 -65.0255 179.6866 -61.7791 58.0219 -58.8533 59.681 179.482 138.6146 -99.6393 23.6719 18.9759 140.722 -95.9668 -100.9207 20.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.11219999999986 AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580576 0.000000 4.087860 2.461968 0.000000 3.423376 4.719581 3.120454 0.000000 2.309517 4.441112 4.400593 3.238153 0.000000 4.674738 4.706715 6.879693 7.748138 5.423070 0.000000 5.579751 7.797316 9.097297 8.370371 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AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678316 0.000000 4.111789 2.640658 0.000000 3.613505 4.362943 2.837851 0.000000 2.415586 4.418741 4.788370 3.208283 0.000000 4.938413 5.397465 7.594225 8.179203 6.022873 0.000000 5.626410 8.176447 9.588078 8.724793 5.804018 4.599891 0.000000 2.808592 4.661220 6.235906 6.324924 4.239322 2.346400 3.923169 0.000000 4.867434 6.646471 8.447940 8.240551 5.544080 2.358596 2.245461 2.369583 0.000000 4.505256 6.971006 8.420547 7.775151 4.981882 3.584782 1.279866 2.644465 1.393634 0.000000 2.488565 1.481104 2.485036 3.831736 3.900218 5.134171 7.481902 3.862496 6.099578 6.247878 0.000000 1.485005 2.500502 3.808959 4.196169 3.040217 4.057460 5.933585 2.461779 4.642631 4.709315 1.553497 0.000000 2.653496 2.404303 1.464793 2.455716 3.660315 6.512432 8.188320 4.915713 7.139892 7.026997 1.548304 2.536790 0.000000 2.488600 3.123666 2.456733 1.460495 2.402861 6.757217 7.697434 5.017727 6.974649 6.661210 2.553931 2.792717 1.546386 0.000000 1.486043 3.925565 3.818629 2.421693 1.439682 6.097654 6.327676 4.082540 5.871591 5.355895 3.036744 2.456600 2.538598 1.539022 0.000000 2.396937 3.463135 5.029659 5.639311 4.248141 2.905237 5.372793 1.463607 3.756370 4.092999 2.582252 1.533022 3.815198 4.285886 3.742168 0.000000 3.027715 5.706526 6.153949 4.377511 1.473382 6.135023 4.804325 4.279922 5.082673 4.217927 5.052587 3.902196 4.919552 3.752889 2.443220 4.740334 0.000000 4.108098 5.402994 7.319103 7.512436 5.173603 1.262654 3.569549 1.367883 1.459219 2.431247 4.885271 3.556387 6.082947 6.155919 5.268626 2.480423 5.096893 0.000000 6.308135 7.750062 9.742492 9.615283 6.822274 2.852467 2.702121 3.739389 1.471901 2.508119 7.363132 5.962897 8.488765 8.324387 7.269361 5.022429 6.315192 2.550695 0.000000 3.075935 2.129639 2.888927 4.617259 4.878811 5.203797 7.884281 4.067099 6.375128 6.617522 1.109073 2.215391 2.186226 3.486467 3.887673 2.634794 5.917738 5.066616 7.611495 0.000000 2.121975 2.495488 4.172449 4.344371 2.650488 3.962315 5.761708 2.713496 4.489855 4.608181 2.175346 1.108778 3.060069 2.901972 2.609730 2.186694 3.577527 3.519592 5.705734 3.043607 0.000000 2.701658 3.344217 2.062174 2.686707 4.117417 6.874875 8.305122 5.081545 7.371006 7.156078 2.186207 2.977997 1.101991 2.171245 2.764698 4.012531 5.180885 6.353031 8.775531 2.401898 3.745919 0.000000 3.076490 2.806733 2.741597 2.128605 2.393438 6.650762 7.793378 5.195329 6.979180 6.780378 2.771140 2.979676 2.178565 1.110626 2.170040 4.507843 3.865220 6.162357 8.229525 3.835992 2.691764 3.084938 0.000000 2.054360 4.885324 4.325416 2.458959 2.122411 6.873140 6.585296 4.691025 6.415549 5.710753 3.853094 3.345738 3.106242 2.196483 1.106134 4.451250 2.637171 5.939293 7.845769 4.547554 3.656560 2.970215 3.034661 0.000000 3.383029 3.324233 5.316009 6.325668 5.000761 2.440434 5.894769 2.088310 3.977867 4.637816 2.850802 2.188033 4.312418 4.917567 4.605302 1.104310 5.586875 2.538131 5.020080 2.770951 2.557126 4.651913 4.962054 5.415966 0.000000 2.624497 3.955080 5.083918 5.810576 4.855744 3.610569 5.865557 2.116091 4.380445 4.610303 2.814728 2.162935 3.882301 4.592650 4.069220 1.108010 5.307602 3.183990 5.656129 2.494073 3.092685 3.788660 5.032705 4.570558 1.794266 0.000000 4.238856 0.987425 3.470118 5.338453 5.142939 4.967913 8.258118 4.643452 6.522637 7.037750 2.049537 2.873046 3.265312 4.066913 4.714251 3.422119 6.332593 5.193986 7.510221 2.318131 2.861150 4.089447 3.740093 5.687469 2.973351 3.936264 0.000000 4.432558 2.026029 0.998099 3.457142 4.956995 7.322491 9.650212 6.237180 8.363549 8.470985 2.444792 3.815305 1.984510 2.837708 4.202861 5.007318 6.378254 7.185251 9.573925 2.921242 3.992046 2.834629 2.743305 4.896334 5.106583 5.215752 2.802151 0.000000 4.294652 4.300358 2.321366 0.994822 4.061988 8.668474 9.581538 6.939797 8.948410 8.582962 3.956189 4.649925 2.491968 1.984209 3.264764 6.091025 5.315892 8.110910 10.307352 4.654970 4.821238 2.782130 2.450751 3.387108 6.665494 6.222624 5.274351 2.967587 0.000000 2.507185 5.148863 6.390593 6.043711 3.803157 3.238123 3.422855 1.024687 2.495471 2.189963 4.206370 2.723012 4.979561 4.865037 3.681731 2.148032 3.579593 2.069826 3.965571 4.510597 2.987410 5.038690 5.153209 4.115034 3.007215 2.580093 5.300536 6.516010 6.765936 0.000000 2.778609 5.745653 6.463107 5.036736 2.142049 5.308470 3.814938 3.408074 4.080425 3.153884 4.975904 3.614287 5.111378 4.214956 2.776621 4.113277 1.106142 4.184748 5.357520 5.711834 3.403435 5.293231 4.399830 3.008388 4.988429 4.662671 6.242346 6.670133 5.951661 2.614093 0.000000 3.451000 6.410344 6.449492 4.319947 2.133008 7.044570 5.333675 5.026075 5.876995 4.858113 5.620748 4.595111 5.237307 4.030825 2.707945 5.444620 1.108064 5.945055 7.135190 6.430417 4.453562 5.318274 4.348325 2.431747 6.383428 5.840220 7.108555 6.819647 5.308174 4.212233 1.808414 0.000000 3.986328 6.220214 6.844488 5.042528 2.063330 6.453550 4.878897 4.889937 5.306031 4.481711 5.782747 4.632223 5.710117 4.450047 3.344146 5.454620 1.100166 5.479511 6.365625 6.714240 4.079915 6.100232 4.320880 3.633449 6.181934 6.149880 6.810911 6.960493 5.941242 4.267520 1.804707 1.805334 0.000000 6.929022 8.631414 10.520914 10.341322 7.582398 3.615971 2.729127 4.346169 2.120667 2.834563 8.124596 6.715481 9.220771 9.092047 7.952599 5.669547 6.953210 3.267783 1.103706 8.290007 6.579164 9.403252 9.090824 8.421801 5.733095 6.142803 8.394302 10.415765 11.062387 4.464110 5.934118 7.666554 7.055532 0.000000 6.703978 8.118986 10.120935 9.799859 6.828664 3.608588 2.670046 4.380066 2.118992 2.798882 7.834431 6.401848 8.884787 8.547327 7.480909 5.673788 6.231129 3.279591 1.103523 8.213528 5.978690 9.248468 8.356199 8.071848 5.699184 6.415395 7.933957 9.921266 10.521132 4.495352 5.366545 7.076942 6.092243 1.787165 0.000000 6.594953 7.530846 9.705287 9.882003 7.235087 2.336913 3.768388 3.907570 2.083064 3.379694 7.281563 6.010577 8.541720 8.519353 7.619196 4.976083 6.928699 2.558713 1.098844 7.456161 5.743975 8.887767 8.361959 8.294597 4.733889 5.634761 7.159371 9.448920 10.494041 4.388206 6.014041 7.817321 6.997393 1.812024 1.811951 0.000000 0.6476321 0.1908710 0.1564525 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= 215 215 215 215 216 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9607 LenP2D= 30691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.71D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1042.20720215774 -1042.29921433189 -0.092012174152 -1042.38051813700 -0.081303805109 -1041.68892534096 0.691592796036 -1042.56111573655 -0.872190395590 -1042.60597379680 -0.044858060250 -1042.61338848347 -0.007414686663 -1042.61469730592 -0.001308822458 -1042.61486013353 -0.000162827607 -1042.61487075326 -0.000010619732 -1042.61485138063 0.000019372638 -1042.61485144763 -0.000000067000 -1042.61485150527 -0.000000057646 -1042.61485172541 -0.000000220134 -1042.61485175792 -0.000000032513 -1042.61485175986 -0.000000001944 -1042.61485176002 -0.000000000153 -1042.61485176001 0.000000000002 -1042.61485176 18 1.039104111601e+03 -5.679595128834e+03 1.980929430852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.37977215e-01 6.15300376e-01 -1.28436428e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009673734 -0.001955243 -0.027742174 0.009685989 0.022959925 0.017796647 -0.030920134 0.008460456 0.017316033 -0.018360112 -0.018441202 -0.006431075 -0.008973112 -0.005784512 0.016241304 0.001005052 0.055310933 0.029203136 0.089753019 -0.074362119 0.031842846 -0.000826463 0.000421173 0.014423910 0.014138188 0.041547133 0.014789632 -0.105339701 0.043018472 -0.046402530 0.009245076 0.002229970 -0.002731467 -0.001864753 0.007496941 -0.006778460 0.002148870 -0.007030927 -0.010911628 0.003095095 -0.003198259 -0.011609912 -0.002230080 0.003341150 0.010571572 0.004205809 0.011650665 -0.000929726 0.002892368 0.001657578 0.008817886 -0.006140241 -0.054490325 -0.039116764 0.004131459 0.000364645 0.006793174 0.002487614 -0.005727554 -0.001716240 -0.001448993 0.004982738 -0.004593466 0.010071084 -0.004604061 0.005473752 0.007078882 0.004963828 -0.005480885 -0.006039671 0.000671475 0.004918496 0.002204647 -0.011472606 -0.002441188 -0.002925390 -0.002092485 0.006807581 -0.000730662 0.001702373 -0.000164089 0.001800973 -0.001472477 -0.003941048 -0.004773241 0.001524821 0.001037434 0.006075415 0.000169135 0.002140731 0.007971506 -0.000898040 -0.003244935 0.000996931 -0.008794625 -0.003643869 0.006973006 -0.004972832 -0.000678675 0.000726139 -0.000663936 -0.001535099 -0.002179717 -0.002310410 -0.002843701 -0.003608586 -0.004201800 -0.005237202 0.105339701 0.020798801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.65727137790 -1042.65730454661 -0.000033168716 -1042.65730313400 0.000001412619 -1042.65730486441 -0.000001730414 -1042.65730506455 -0.000000200141 -1042.65730544520 -0.000000380646 -1042.65730545015 -0.000000004959 -1042.65730545121 -0.000000001056 -1042.65730545124 -0.000000000027 -1042.65730545125 -0.000000000012 -1042.65730545 10 1.038189145795e+03 -5.614772284469e+03 1.948874691364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.46998 0.16008 0.47735 0.16284 0.47683 0.16164 0.51221 0.25839 0.51190 0.27177 0.51337 0.24813 0.50540 0.23768 0.50516 0.23775 0.50127 0.22257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291769 -0.475556 -0.459641 -0.451631 -0.263013 -0.278407 -0.241970 -0.353205 -0.155551 0.032403 -0.198114 0.015369 -0.187550 -0.104043 -0.036263 -0.460598 -0.506380 0.334170 -0.622754 0.232332 0.275350 0.276829 0.248214 0.254239 0.244121 0.241288 0.366473 0.369940 0.359812 0.361527 0.229395 0.216326 0.238498 0.256915 0.257083 0.276160 0.00000 4.14667637e-01 1.21729667e+00 -1.90926572e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0540 3.0941 -0.0485 3.2690 -123.8972 -114.1013 -111.7638 -5.0405 0.5667 -0.1952 -7.3098 2.4861 4.8236 -5.0405 0.5667 -0.1952 108.0614 21.9482 -19.0909 -29.0206 58.5711 29.3808 19.6619 6.8964 -5.1379 -15.9628 -6079.1765 -1662.5406 -365.3207 152.8500 -194.1354 -219.3555 54.1530 -119.7148 34.2698 -1558.3072 -1053.5820 -341.2355 51.8062 -61.8577 -43.5663 0 -1042.6573055 4.428E-9 1.542E-5 -5.4346283,1.8483895,3.5862388,-3.7475158,0.4213284,-0.1451087 C01 [X(C9H17N3O7)] 0.4146676 1.2172967 -0.0190927 @ -0.000002473 -0.000002761 -0.000024893 0.000022976 -0.000005905 -0.000015945 -0.000004417 0.000024655 0.000038399 0.000025540 0.000009466 -0.000001230 -0.000001685 0.000015512 -0.000007785 0.000002586 0.000014622 -0.000005713 -0.000017170 0.000018906 -0.000010647 -0.000015797 -0.000024882 -0.000018065 -0.000036480 -0.000003865 -0.000032538 0.000020953 0.000007654 0.000006349 -0.000014488 0.000012764 0.000005721 -0.000020219 0.000037011 0.000019243 0.000024777 -0.000011903 -0.000024389 -0.000036663 0.000002531 -0.000000324 -0.000005479 -0.000003796 0.000036278 -0.000000516 -0.000007884 0.000028006 -0.000004640 -0.000008092 0.000017785 0.000017234 -0.000014582 0.000028919 0.000015813 -0.000027118 -0.000025850 0.000003967 -0.000010165 -0.000000504 0.000012133 0.000003337 -0.000002514 -0.000014094 0.000004253 0.000003765 0.000003733 0.000010655 0.000014661 -0.000005718 0.000001154 0.000001771 0.000016083 -0.000006790 -0.000013227 -0.000006946 -0.000019704 -0.000003695 -0.000001578 -0.000012813 -0.000012250 -0.000002139 -0.000009381 -0.000019648 0.000010413 0.000004958 0.000005536 0.000025105 0.000011771 -0.000005429 -0.000001186 0.000001958 0.000004265 -0.000001258 -0.000000281 0.000000468 -0.000002957 -0.000001946 0.000002950 -0.000007900 -0.000028313 0.000002512 0.000011278 0.000015397 0.000010459 -0.000008789 0.000003576 -0.000002442 262.11219999999986 AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292105 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H17N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.11219999999986 0 1 AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13355.inp" -scrdir="/scratch/" chk=000292105-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 000292105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000059 0.044085 0.015381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.887415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.0511349889 224 524 224 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.11219999999986 AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678316 0.000000 4.111789 2.640657 0.000000 3.613505 4.362942 2.837851 0.000000 2.415587 4.418742 4.788370 3.208283 0.000000 4.938413 5.397465 7.594224 8.179203 6.022873 0.000000 5.626409 8.176446 9.588077 8.724793 5.804018 4.599890 0.000000 2.808593 4.661220 6.235906 6.324925 4.239323 2.346399 3.923168 0.000000 4.867434 6.646470 8.447940 8.240551 5.544080 2.358596 2.245461 2.369582 0.000000 4.505256 6.971006 8.420547 7.775151 4.981882 3.584782 1.279865 2.644465 1.393635 0.000000 2.488565 1.481103 2.485036 3.831737 3.900219 5.134170 7.481902 3.862496 6.099577 6.247878 0.000000 1.485005 2.500503 3.808959 4.196169 3.040217 4.057460 5.933584 2.461779 4.642631 4.709314 1.553497 0.000000 2.653497 2.404302 1.464792 2.455716 3.660315 6.512432 8.188320 4.915714 7.139893 7.026997 1.548304 2.536791 0.000000 2.488600 3.123666 2.456733 1.460495 2.402861 6.757217 7.697433 5.017728 6.974649 6.661210 2.553932 2.792718 1.546387 0.000000 1.486043 3.925564 3.818628 2.421693 1.439682 6.097653 6.327676 4.082540 5.871591 5.355895 3.036744 2.456600 2.538598 1.539022 0.000000 2.396937 3.463135 5.029659 5.639311 4.248142 2.905236 5.372793 1.463607 3.756370 4.093000 2.582252 1.533022 3.815199 4.285886 3.742168 0.000000 3.027715 5.706526 6.153949 4.377512 1.473383 6.135023 4.804324 4.279922 5.082673 4.217927 5.052588 3.902196 4.919552 3.752890 2.443221 4.740334 0.000000 4.108098 5.402993 7.319102 7.512436 5.173604 1.262653 3.569549 1.367883 1.459219 2.431248 4.885270 3.556387 6.082947 6.155919 5.268625 2.480423 5.096894 0.000000 6.308135 7.750062 9.742492 9.615283 6.822275 2.852467 2.702122 3.739389 1.471901 2.508119 7.363131 5.962896 8.488765 8.324387 7.269361 5.022429 6.315192 2.550695 0.000000 3.075936 2.129639 2.888927 4.617259 4.878812 5.203798 7.884281 4.067099 6.375129 6.617523 1.109074 2.215392 2.186227 3.486468 3.887673 2.634795 5.917739 5.066617 7.611496 0.000000 2.121975 2.495488 4.172449 4.344371 2.650489 3.962315 5.761708 2.713497 4.489855 4.608181 2.175345 1.108778 3.060069 2.901972 2.609730 2.186694 3.577528 3.519592 5.705735 3.043607 0.000000 2.701658 3.344218 2.062174 2.686707 4.117417 6.874875 8.305122 5.081545 7.371006 7.156078 2.186208 2.977998 1.101991 2.171245 2.764698 4.012532 5.180886 6.353031 8.775532 2.401899 3.745919 0.000000 3.076490 2.806733 2.741597 2.128605 2.393438 6.650762 7.793378 5.195329 6.979180 6.780378 2.771140 2.979677 2.178565 1.110626 2.170040 4.507844 3.865221 6.162357 8.229525 3.835992 2.691764 3.084939 0.000000 2.054360 4.885323 4.325416 2.458960 2.122411 6.873140 6.585296 4.691026 6.415549 5.710753 3.853094 3.345738 3.106242 2.196483 1.106134 4.451250 2.637172 5.939293 7.845769 4.547555 3.656560 2.970215 3.034662 0.000000 3.383029 3.324234 5.316009 6.325668 5.000761 2.440434 5.894768 2.088310 3.977866 4.637816 2.850801 2.188033 4.312418 4.917568 4.605302 1.104310 5.586876 2.538130 5.020079 2.770952 2.557126 4.651913 4.962054 5.415966 0.000000 2.624498 3.955080 5.083917 5.810577 4.855745 3.610569 5.865556 2.116091 4.380445 4.610304 2.814727 2.162935 3.882301 4.592650 4.069219 1.108010 5.307603 3.183990 5.656129 2.494073 3.092684 3.788660 5.032705 4.570559 1.794266 0.000000 4.238857 0.987425 3.470117 5.338453 5.142939 4.967913 8.258118 4.643452 6.522637 7.037750 2.049537 2.873046 3.265312 4.066913 4.714250 3.422120 6.332593 5.193986 7.510221 2.318131 2.861149 4.089448 3.740092 5.687469 2.973351 3.936264 0.000000 4.432558 2.026028 0.998099 3.457142 4.956994 7.322490 9.650211 6.237180 8.363549 8.470984 2.444792 3.815305 1.984509 2.837707 4.202861 5.007318 6.378254 7.185250 9.573925 2.921242 3.992045 2.834630 2.743305 4.896334 5.106583 5.215751 2.802151 0.000000 4.294652 4.300358 2.321365 0.994822 4.061987 8.668474 9.581537 6.939797 8.948410 8.582962 3.956189 4.649925 2.491968 1.984208 3.264764 6.091025 5.315893 8.110910 10.307352 4.654970 4.821238 2.782130 2.450751 3.387108 6.665494 6.222623 5.274350 2.967586 0.000000 2.507184 5.148863 6.390593 6.043711 3.803158 3.238123 3.422855 1.024687 2.495472 2.189964 4.206370 2.723011 4.979561 4.865037 3.681730 2.148031 3.579593 2.069827 3.965572 4.510598 2.987410 5.038689 5.153209 4.115034 3.007214 2.580093 5.300536 6.516010 6.765936 0.000000 2.778609 5.745653 6.463106 5.036737 2.142050 5.308469 3.814937 3.408074 4.080425 3.153884 4.975904 3.614286 5.111378 4.214956 2.776621 4.113277 1.106142 4.184748 5.357520 5.711835 3.403436 5.293231 4.399830 3.008388 4.988429 4.662671 6.242346 6.670133 5.951661 2.614093 0.000000 3.451000 6.410344 6.449492 4.319947 2.133008 7.044570 5.333674 5.026075 5.876995 4.858112 5.620748 4.595110 5.237308 4.030825 2.707945 5.444620 1.108064 5.945055 7.135190 6.430417 4.453563 5.318274 4.348325 2.431747 6.383428 5.840220 7.108555 6.819647 5.308174 4.212233 1.808414 0.000000 3.986327 6.220213 6.844487 5.042527 2.063330 6.453549 4.878897 4.889937 5.306031 4.481711 5.782746 4.632222 5.710117 4.450047 3.344146 5.454620 1.100165 5.479511 6.365626 6.714240 4.079915 6.100232 4.320880 3.633449 6.181934 6.149880 6.810910 6.960492 5.941242 4.267520 1.804707 1.805334 0.000000 6.929022 8.631414 10.520913 10.341322 7.582398 3.615971 2.729127 4.346169 2.120666 2.834563 8.124595 6.715480 9.220771 9.092047 7.952599 5.669547 6.953210 3.267783 1.103706 8.290007 6.579164 9.403252 9.090824 8.421801 5.733095 6.142803 8.394302 10.415764 11.062386 4.464110 5.934117 7.666554 7.055532 0.000000 6.703978 8.118986 10.120935 9.799859 6.828664 3.608589 2.670046 4.380066 2.118992 2.798882 7.834430 6.401848 8.884787 8.547327 7.480909 5.673788 6.231128 3.279592 1.103524 8.213529 5.978690 9.248468 8.356199 8.071848 5.699184 6.415396 7.933957 9.921266 10.521132 4.495353 5.366544 7.076941 6.092243 1.787165 0.000000 6.594953 7.530845 9.705287 9.882003 7.235088 2.336912 3.768388 3.907570 2.083064 3.379694 7.281562 6.010576 8.541720 8.519353 7.619196 4.976083 6.928699 2.558713 1.098844 7.456161 5.743975 8.887767 8.361959 8.294597 4.733889 5.634761 7.159371 9.448919 10.494041 4.388207 6.014040 7.817321 6.997393 1.812025 1.811951 0.000000 C9H17N3O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.11219999999986 AuxInfo=1/0/N:19,17,16,12,11,13,14,15,18,8,10,9,2,3,4,6,7,5,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s1s11;s3s11;s4s13;s1s5s14;s8s12;s5;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s8;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6476320 0.1908710 0.1564525 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= 11026 NPrTT= 56395 LenC2= 9607 LenP2D= 30691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.71D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1042.23777279226 -1042.20463601995 0.033136772312 -1039.81952532422 2.385110695726 -1042.07463441661 -2.255109092387 -1042.52377171466 -0.449137298055 -1042.31261227199 0.211159442672 -1042.63120742928 -0.318595157287 -1042.64998082754 -0.018773398258 -1042.65653767689 -0.006556849352 -1042.65715834242 -0.000620665528 -1042.65724257993 -0.000084237516 -1042.65725414104 -0.000011561108 -1042.65726087162 -0.000006730580 -1042.65726552267 -0.000004651048 -1042.65732722037 -0.000061697706 -1042.65732704818 0.000000172190 -1042.65732761774 -0.000000569552 -1042.65732768860 -0.000000070861 -1042.65732782863 -0.000000140036 -1042.65732784832 -0.000000019685 -1042.65732784940 -0.000000001077 -1042.65732784947 -0.000000000078 -1042.65732784951 -0.000000000041 -1042.65732785 23 1.038189068654e+03 -5.614771996779e+03 1.948874465287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.99D+02 1.23D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.80D+02 4.78D+00. 108 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.74D-01 9.95D-02. 108 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.40D-04 1.81D-03. 77 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.43D-08 2.21D-05. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.27D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.31D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.321 -8.735 159.158 -8.976 -7.623 101.635 247.296 -21.840 321.692 -15.428 -38.111 186.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2676.900S 2018-04-10T10:42:50.000+02:00 -18.80766 -18.80193 -18.78839 -18.78010 -18.77196 -18.76513 -18.75879 -14.13734 -14.09590 -14.04754 -10.05749 -10.00520 -9.98524 -9.97506 -9.96719 -9.96141 -9.95790 -9.94710 -9.94145 -1.07163 -0.99175 -0.98563 -0.97136 -0.94389 -0.92821 -0.92168 -0.89833 -0.86828 -0.73884 -0.72032 -0.70285 -0.67372 -0.63823 -0.61644 -0.58502 -0.58211 -0.55288 -0.53037 -0.51183 -0.49844 -0.47777 -0.47182 -0.46831 -0.46131 -0.46053 -0.44418 -0.43071 -0.42279 -0.41522 -0.40435 -0.39863 -0.38651 -0.38463 -0.38138 -0.37245 -0.36832 -0.36577 -0.36466 -0.35411 -0.34907 -0.33431 -0.31274 -0.29908 -0.29231 -0.27654 -0.26661 -0.26167 -0.25133 -0.24744 -0.24035 -0.23675 -0.23037 -0.21525 -0.21223 -0.12780 -0.01934 -0.01023 0.02548 0.04818 0.05225 0.06033 0.06432 0.06564 0.08339 0.08919 0.09474 0.10142 0.10761 0.10950 0.11555 0.12231 0.12381 0.12779 0.13288 0.13920 0.14776 0.15446 0.15673 0.16420 0.16806 0.17308 0.18596 0.18938 0.19126 0.19730 0.20158 0.21056 0.21592 0.22984 0.23508 0.24201 0.25200 0.25466 0.26875 0.27973 0.29032 0.30451 0.31275 0.31693 0.32607 0.33732 0.34431 0.35162 0.36004 0.37224 0.37517 0.38823 0.39392 0.41302 0.41661 0.42829 0.43544 0.44002 0.44919 0.46714 0.47990 0.48366 0.50455 0.51151 0.52765 0.53508 0.53994 0.57180 0.58704 0.60323 0.60458 0.60935 0.62816 0.65297 0.67007 0.68383 0.70223 0.71658 0.72687 0.74114 0.76936 0.78636 0.79260 0.81210 0.81929 0.83490 0.84219 0.84514 0.86037 0.87213 0.87426 0.89123 0.90290 0.91696 0.93505 0.94303 0.96574 0.97844 0.98451 0.99651 1.01492 1.02205 1.04326 1.05405 1.05822 1.06792 1.09031 1.09700 1.10623 1.12058 1.13341 1.15484 1.17072 1.18761 1.21347 1.22541 1.23607 1.29435 1.31298 1.35781 1.36864 1.42759 1.46721 1.63635 1.65495 1.66567 1.69480 1.75753 1.79327 1.85039 22.33694 22.39182 22.49768 22.52679 22.54504 22.54853 22.60999 22.62352 22.64484 31.28644 31.43188 31.46631 41.46441 41.47720 41.49791 41.51863 41.52669 41.53813 41.57042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291738 -0.475538 -0.459673 -0.451653 -0.263005 -0.278344 -0.241968 -0.353195 -0.155465 0.032412 -0.198065 0.015109 -0.187385 -0.103909 -0.036272 -0.460617 -0.506388 0.334026 -0.622859 0.232352 0.275364 0.276781 0.248153 0.254226 0.244158 0.241307 0.366473 0.369937 0.359803 0.361534 0.229377 0.216326 0.238496 0.256935 0.257103 0.276206 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 O O O O O O O N N N C C C C C C C C C -0.291738 -0.109065 -0.089736 -0.091850 -0.263005 -0.278344 -0.241968 0.008339 -0.155465 0.032412 0.034286 0.290473 0.089395 0.144245 0.217954 0.024847 0.177810 0.334026 0.167385 0.00000 -4.43929403e-01 -1.20688391e+00 2.22038040e-02 1.76321394e+02 -8.73533278e+00 1.59157761e+02 -8.97550472e+00 -7.62297756e+00 1.01634786e+02 -0.0006 0.0005 0.0006 5.7080 7.0107 12.1819 22.3700 27.3922 29.9352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3850 27.3268 29.8599 52.8604 78.4763 93.1512 101.2040 114.4519 132.7683 147.2522 158.4390 178.5729 208.4374 212.9005 230.7481 245.7679 252.7298 282.3239 289.7265 299.4651 321.7553 358.7046 379.8893 391.2491 395.2628 444.7228 452.6383 469.1309 481.3765 496.7908 567.2622 574.0074 585.6101 681.6046 684.5667 703.4040 731.9984 745.9014 791.3031 832.5283 851.5173 885.2736 915.3357 935.7680 981.5170 997.7837 1019.5762 1028.3729 1041.5284 1043.6888 1075.3920 1082.0472 1088.4418 1110.3150 1115.7325 1116.5714 1147.0368 1162.7251 1175.1076 1197.1188 1213.2938 1231.6790 1253.2625 1262.6589 1277.8705 1282.0440 1293.1751 1303.4187 1311.5961 1327.4773 1350.0455 1360.3751 1366.6093 1376.4052 1383.0016 1400.3184 1412.2156 1434.7386 1458.3037 1459.2051 1461.9688 1470.1510 1473.9676 1497.7403 1662.7485 2963.5334 2979.3769 2984.6669 2988.2449 3005.9232 3008.0556 3033.5575 3055.1186 3071.6809 3074.4765 3090.9264 3122.5407 3148.3830 3456.3784 3508.9779 3509.8016 3609.7023 5.0297 6.1516 6.7865 5.1697 4.1058 4.7346 3.2452 1.8122 1.1325 6.4948 2.2626 5.0030 3.9773 3.4979 1.5614 4.1427 2.8213 3.8450 5.3066 3.9733 4.0246 4.1186 5.5609 5.9932 5.6188 3.4887 7.9342 1.2426 4.9679 5.2127 2.7390 1.2320 4.5396 4.4764 3.7821 9.6741 2.7468 1.3204 3.7798 5.5592 4.0025 4.6874 3.2767 5.0843 4.2297 4.1552 4.2264 5.2620 2.7597 3.6388 3.0742 3.8508 2.5116 1.3471 1.3604 2.0420 1.3742 2.7240 1.3670 2.2111 1.2164 1.2647 1.3325 1.2342 2.1037 1.6053 1.3460 1.2270 1.1719 1.3400 1.3849 9.0441 1.2589 1.4244 1.3489 1.5927 1.1936 1.1702 1.0921 1.0527 1.0438 1.0866 1.0556 1.9736 9.9469 1.0328 1.0838 1.0827 1.0704 1.0336 1.0814 1.0870 1.1028 1.0980 1.0869 1.1009 1.1005 1.1010 1.0643 1.0649 1.0771 1.0672 0.0014 0.0027 0.0036 0.0085 0.0149 0.0242 0.0196 0.0140 0.0118 0.0830 0.0335 0.0940 0.1018 0.0934 0.0490 0.1474 0.1062 0.1806 0.2624 0.2099 0.2455 0.3122 0.4728 0.5405 0.5172 0.4065 0.9578 0.1611 0.6783 0.7580 0.5193 0.2392 0.9172 1.2253 1.0443 2.8201 0.8671 0.4328 1.3945 2.2702 1.7099 2.1644 1.6175 2.6231 2.4008 2.4373 2.5886 3.2787 1.7638 2.3353 2.0947 2.6564 1.7531 0.9784 0.9978 1.4999 1.0653 2.1698 1.1121 1.8669 1.0550 1.1304 1.2331 1.1593 2.0240 1.5546 1.3262 1.2282 1.1878 1.3913 1.4871 9.8613 1.3853 1.5899 1.5202 1.8401 1.4025 1.4192 1.3684 1.3206 1.3144 1.3837 1.3512 2.6084 16.2028 5.3445 5.6681 5.6827 5.6318 5.5024 5.7654 5.8939 6.0648 6.1040 6.0534 6.1971 6.3221 6.4303 7.4910 7.7253 7.8174 8.1932 0.8986 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