Gaussian 09 GINC-KIMIK2071 CBGUSER 000265816 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 202.1445999999999 0 1 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15420.inp" -scrdir="/scratch/" chk=000265816.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265816 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 14 15 15 16 8 9 9 10 24 5 8 9 17 6 18 19 7 20 21 8 22 23 11 12 13 14 15 25 16 26 27 28 29 16 30 31 1.2088 1.2161 1.4 1.4357 1.0349 1.5408 1.5298 1.5313 1.1214 1.5411 1.1108 1.1029 1.5342 1.104 1.105 1.5072 1.1094 1.1065 1.4216 1.4037 1.3994 1.4949 1.3965 1.0954 1.3986 1.0895 1.0998 1.1011 1.0988 1.3955 1.0891 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 5 5 5 8 8 9 4 4 4 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 1 1 4 2 2 3 3 3 11 10 10 13 10 10 15 11 11 16 11 11 11 27 27 28 12 12 16 13 13 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 24 24 8 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 7 7 3 4 4 11 12 12 13 14 14 15 25 25 16 26 26 27 28 29 28 29 29 16 30 30 15 31 31 125.7458 118.152 115.5653 105.4808 111.6215 109.647 114.6184 107.908 107.462 107.2453 110.2793 111.1717 111.0715 111.682 105.4422 107.1246 110.9226 110.695 111.3659 110.6497 106.1362 106.5612 111.85 112.5638 109.7022 111.1084 105.1121 123.6842 125.879 110.429 124.0213 122.0078 113.9198 118.4421 121.3377 120.2111 118.5266 121.9273 119.5454 119.9589 120.2985 119.7413 121.1454 119.485 119.3695 111.3509 112.2854 112.1959 107.8427 106.6554 106.17 120.3265 119.4598 120.2137 119.8295 119.9029 120.2674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 24 24 9 9 24 24 8 8 8 9 9 9 17 17 17 5 5 9 9 17 17 5 5 8 8 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 12 12 3 3 11 11 10 10 14 14 10 10 10 13 13 13 10 10 25 25 11 11 26 26 12 12 30 30 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 4 2 4 11 12 11 12 6 18 19 6 18 19 6 18 19 1 7 1 7 1 7 2 3 2 3 2 3 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 4 1 4 1 4 13 14 13 14 15 25 15 25 16 26 16 26 27 28 29 27 28 29 16 30 16 30 15 31 15 31 13 31 13 31 -3.0468 179.513 -174.2417 8.318 -166.8099 14.2876 4.5857 -174.3168 15.3405 -105.7261 137.6893 140.4225 19.3559 -97.2287 -100.6147 138.3188 21.7342 174.1994 -6.7636 51.0047 -129.9583 -68.662 110.375 13.8816 -168.6203 133.7128 -48.7891 -106.372 71.1261 -18.3988 -140.1297 102.3223 102.1666 -19.5644 -137.1123 -140.4296 97.8395 -19.7085 14.0412 -105.839 136.0757 135.4933 15.6132 -102.4722 -106.7087 133.4111 15.3258 174.5141 -4.497 -64.2262 116.7628 51.5639 -127.4471 -178.3812 1.314 0.5342 -179.7706 178.518 -1.9117 -0.3653 179.2049 -0.3347 179.8061 179.9626 0.1035 -72.6966 48.3507 167.8407 106.9956 -131.9571 -12.4671 -0.0134 179.9612 -179.586 0.3886 -0.0363 -179.9152 179.823 -0.0559 0.2155 -179.9061 -179.759 0.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 40851 LenC2= 7265 LenP2D= 24143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00236 0.00641 0.00800 0.01184 0.01494 0.01512 0.01565 0.01734 0.01907 0.02029 0.02093 0.02098 0.02118 0.02128 0.02130 0.02143 0.02858 0.03551 0.03887 0.04356 0.04751 0.05119 0.05170 0.05476 0.05870 0.06694 0.06859 0.06956 0.07037 0.07069 0.07256 0.08538 0.09600 0.10966 0.15398 0.15797 0.15957 0.15990 0.16000 0.16001 0.16021 0.16138 0.16448 0.20542 0.21728 0.21978 0.22504 0.22974 0.24018 0.24596 0.25008 0.25139 0.26250 0.27025 0.27433 0.28545 0.29107 0.31126 0.31446 0.32579 0.32621 0.32910 0.32934 0.33173 0.33307 0.33461 0.33547 0.33737 0.33833 0.34091 0.34865 0.34913 0.35105 0.36812 0.40360 0.40964 0.41690 0.42601 0.43885 0.45502 0.46107 0.46184 0.46260 0.52736 0.74217 0.99482 RFO step: Lambda=-1.26556344D-08. 1 2 0.00117329 0.00000087 0.00000057 0.00000003 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 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 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 2.38533 2.39474 2.61527 2.69627 1.95190 2.92424 2.91484 2.93604 2.10342 2.93981 2.08768 2.08045 2.92644 2.08368 2.09086 2.88367 2.09774 2.08469 2.70631 2.68350 2.67125 2.87282 2.66599 2.06247 2.67152 2.07239 2.09404 2.09268 2.08318 2.66826 2.07052 2.06990 2.24551 1.99573 2.03824 1.82849 1.99320 1.91501 2.02730 1.84533 1.84851 1.82074 1.90475 1.96106 1.94046 1.97088 1.86648 1.81905 1.95846 1.92540 1.96638 1.91835 1.87652 1.82497 1.93526 2.01780 1.87516 1.94155 1.86541 2.17869 2.19789 1.90660 2.19748 2.09879 1.98638 2.04542 2.13394 2.10381 2.06192 2.11774 2.10353 2.09050 2.07917 2.11350 2.12441 2.06973 2.08904 1.95621 1.96201 1.92854 1.86722 1.87146 1.87378 2.10328 2.08112 2.09878 2.08245 2.09666 2.10407 0.02004 -3.08644 -3.02500 0.15171 -3.11080 0.03719 -0.06775 3.08024 0.47981 -1.59536 2.62066 2.71712 0.64194 -1.42521 -1.49413 2.71389 0.64673 2.99705 -0.14789 0.78056 -2.36437 -1.26332 1.87493 0.33395 -2.84057 2.46572 -0.70880 -1.77535 1.33332 -0.63653 -2.76935 1.42190 1.41420 -0.71863 -2.81056 -2.77094 1.37942 -0.71252 0.53932 -1.47653 2.68016 2.66692 0.65107 -1.47542 -1.52395 2.74338 0.61689 2.89381 -0.24440 -1.33198 1.81300 0.70408 -2.43413 -3.13454 0.00378 0.00077 3.13910 3.13295 -0.01406 -0.00205 3.13414 0.00072 -3.14101 -3.13763 0.00382 -1.07751 1.02653 3.11950 2.06074 -2.11841 -0.02544 0.00183 3.14086 -3.13424 0.00478 -0.00094 -3.14122 3.14080 0.00052 -0.00036 3.13991 -3.13936 0.00092 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00005 0.00001 0.00002 0.00006 -0.00003 0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00005 -0.00003 -0.00006 0.00023 -0.00002 -0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00006 0.00004 0.00000 0.00000 0.00009 0.00028 -0.00016 0.00012 -0.00017 -0.00013 0.00009 -0.00013 0.00003 0.00001 -0.00009 0.00008 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00021 0.00000 -0.00001 -0.00022 0.00007 0.00013 0.00029 0.00035 0.00045 0.00044 0.00041 0.00068 0.00068 0.00065 0.00053 0.00052 0.00049 -0.00075 -0.00081 -0.00083 -0.00089 -0.00086 -0.00091 0.00067 0.00087 0.00076 0.00096 0.00082 0.00101 0.00006 0.00000 0.00005 0.00010 0.00004 0.00009 0.00010 0.00003 0.00009 -0.00055 -0.00087 -0.00080 -0.00053 -0.00085 -0.00078 -0.00050 -0.00082 -0.00076 0.00079 0.00084 0.00120 0.00126 0.00102 0.00108 0.00009 0.00010 0.00003 0.00005 -0.00008 -0.00011 -0.00002 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003 0.00020 0.00021 0.00019 0.00021 0.00022 0.00020 0.00001 0.00000 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00004 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-0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00026 0.00010 -0.00010 -0.00026 -0.00023 -0.00030 0.00014 0.00007 0.00075 0.00084 0.00080 0.00109 0.00118 0.00114 0.00081 0.00090 0.00086 -0.00117 -0.00114 -0.00127 -0.00124 -0.00136 -0.00132 0.00113 0.00128 0.00125 0.00140 0.00143 0.00158 -0.00013 -0.00023 -0.00021 -0.00019 -0.00029 -0.00027 -0.00013 -0.00023 -0.00021 -0.00056 -0.00091 -0.00084 -0.00048 -0.00083 -0.00076 -0.00048 -0.00083 -0.00076 0.00109 0.00106 0.00153 0.00150 0.00135 0.00131 -0.00004 -0.00002 0.00002 0.00005 0.00005 0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00016 0.00016 0.00013 0.00019 0.00019 0.00016 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 2.38536 2.39476 2.61525 2.69627 1.95191 2.92425 2.91476 2.93612 2.10343 2.93982 2.08771 2.08043 2.92643 2.08366 2.09089 2.88373 2.09770 2.08474 2.70630 2.68351 2.67126 2.87282 2.66600 2.06247 2.67153 2.07239 2.09404 2.09269 2.08320 2.66828 2.07052 2.06991 2.24548 1.99576 2.03826 1.82840 1.99315 1.91486 2.02764 1.84538 1.84840 1.82066 1.90476 1.96106 1.94042 1.97096 1.86650 1.81909 1.95849 1.92534 1.96643 1.91829 1.87653 1.82503 1.93555 2.01765 1.87531 1.94137 1.86527 2.17882 2.19773 1.90664 2.19754 2.09865 1.98647 2.04541 2.13392 2.10383 2.06190 2.11774 2.10354 2.09049 2.07915 2.11353 2.12441 2.06974 2.08904 1.95625 1.96199 1.92853 1.86720 1.87147 1.87377 2.10328 2.08114 2.09876 2.08246 2.09666 2.10406 0.02030 -3.08634 -3.02510 0.15145 -3.11102 0.03689 -0.06761 3.08031 0.48056 -1.59453 2.62146 2.71821 0.64312 -1.42407 -1.49332 2.71478 0.64759 2.99587 -0.14902 0.77929 -2.36561 -1.26468 1.87361 0.33508 -2.83929 2.46697 -0.70739 -1.77392 1.33490 -0.63666 -2.76958 1.42169 1.41401 -0.71892 -2.81083 -2.77108 1.37918 -0.71273 0.53876 -1.47744 2.67932 2.66645 0.65024 -1.47618 -1.52443 2.74255 0.61613 2.89490 -0.24334 -1.33045 1.81450 0.70543 -2.43281 -3.13459 0.00377 0.00080 3.13915 3.13300 -0.01400 -0.00206 3.13413 0.00072 -3.14103 -3.13766 0.00378 -1.07735 1.02669 3.11963 2.06093 -2.11822 -0.02528 0.00182 3.14084 -3.13426 0.00476 -0.00097 -3.14123 3.14078 0.00052 -0.00033 3.13993 -3.13932 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.006439 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.932434e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 14 15 15 16 8 9 9 10 24 5 8 9 17 6 18 19 7 20 21 8 22 23 11 12 13 14 15 25 16 26 27 28 29 16 30 31 1.2623 1.2672 1.3839 1.4268 1.0329 1.5474 1.5425 1.5537 1.1131 1.5557 1.1048 1.1009 1.5486 1.1026 1.1064 1.526 1.1101 1.1032 1.4321 1.42 1.4136 1.5202 1.4108 1.0914 1.4137 1.0967 1.1081 1.1074 1.1024 1.412 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 5 5 5 8 8 9 4 4 4 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 1 1 4 2 2 3 3 3 11 10 10 13 10 10 15 11 11 16 11 11 11 27 27 28 12 12 16 13 13 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 24 24 8 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 7 7 3 4 4 11 12 12 13 14 14 15 25 25 16 26 26 27 28 29 28 29 29 16 30 30 15 31 31 128.658 114.3468 116.7823 104.7649 114.2018 109.7219 116.1557 105.7297 105.912 104.3205 109.1343 112.3602 111.18 112.9232 106.9413 104.224 112.2117 110.3176 112.6652 109.9131 107.5169 104.5628 110.882 115.6117 107.4387 111.2426 106.8804 124.8299 125.9296 109.2402 125.9065 120.252 113.8111 117.1937 122.2659 120.5394 118.1391 121.3375 120.5231 119.7768 119.1277 121.0948 121.7197 118.5871 119.6933 112.0827 112.4151 110.497 106.9836 107.2268 107.3597 120.5092 119.2393 120.2513 119.3157 120.1296 120.5546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 24 24 9 9 24 24 8 8 8 9 9 9 17 17 17 5 5 9 9 17 17 5 5 8 8 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 12 12 3 3 11 11 10 10 14 14 10 10 10 13 13 13 10 10 25 25 11 11 26 26 12 12 30 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 4 2 4 11 12 11 12 6 18 19 6 18 19 6 18 19 1 7 1 7 1 7 2 3 2 3 2 3 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 4 1 4 1 4 13 14 13 14 15 25 15 25 16 26 16 26 27 28 29 27 28 29 16 30 16 30 15 31 15 31 13 31 13 1.148 -176.8399 -173.3199 8.6922 -178.2356 2.1307 -3.8817 176.4846 27.491 -91.4076 150.1529 155.6793 36.7807 -81.6587 -85.6071 155.4942 37.0548 171.7181 -8.4733 44.7229 -135.4685 -72.383 107.4256 19.1337 -162.7529 141.2754 -40.6112 -101.7198 76.3936 -36.4704 -158.6722 81.4687 81.0275 -41.1743 -161.0334 -158.7634 79.0348 -40.8243 30.9008 -84.5991 153.5619 152.8034 37.3035 -84.5355 -87.316 157.184 35.3451 165.8029 -14.0031 -76.3169 103.8771 40.3408 -139.4651 -179.596 0.2168 0.0444 179.8572 179.5045 -0.8055 -0.1172 179.5728 0.0415 -179.9668 -179.7729 0.2188 -61.7368 58.8159 178.7342 118.0716 -121.3757 -1.4575 0.1049 179.9578 -179.5788 0.2741 -0.0539 -179.9786 179.9545 0.0298 -0.0205 179.9039 -179.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186556 0.000000 2.829397 2.311707 0.000000 2.419207 2.407917 2.458332 0.000000 3.606711 2.788371 3.794099 1.540841 0.000000 3.609326 4.163003 4.780725 2.481359 1.541102 0.000000 2.422408 4.454944 4.346474 2.494288 2.474132 1.534247 0.000000 1.208751 3.590809 2.951913 1.529814 2.443945 2.437972 1.507170 0.000000 3.040135 1.216111 1.399976 1.531337 2.541270 3.739854 3.703372 2.576257 0.000000 4.053395 2.923902 1.435679 3.841418 5.052195 6.107249 5.673978 4.319480 2.523777 0.000000 4.426934 4.315759 2.454869 4.884053 6.218245 7.102692 6.417526 5.024567 3.769342 1.421638 0.000000 5.236000 2.806423 2.475445 4.505728 5.434959 6.672773 6.505997 5.275247 2.998323 1.403718 2.449445 0.000000 5.807599 5.259141 3.728498 6.182922 7.445811 8.396670 7.755244 6.392947 4.939090 2.424765 1.399382 2.796342 0.000000 3.832065 5.114915 2.896142 4.985404 6.435050 7.058541 6.112665 4.728165 4.268528 2.550232 1.494922 3.831109 2.501242 0.000000 6.439672 4.133335 3.747517 5.895016 6.815504 8.041592 7.828205 6.590849 4.390922 2.424596 2.816543 1.396542 2.417662 4.311198 0.000000 6.684072 5.194777 4.237425 6.613885 7.708884 8.814493 8.380917 7.071409 5.196418 2.802170 2.436978 2.421936 1.398590 3.796938 1.395488 0.000000 2.801156 3.023576 2.797846 1.121430 2.189464 3.081219 3.153791 2.157078 2.152492 4.159705 5.131353 4.857778 6.432140 5.153185 6.221813 6.901047 0.000000 4.179241 2.358954 3.899625 2.189603 1.110752 2.199920 3.096349 3.088707 2.552229 4.953065 6.202019 5.107400 7.316311 6.618529 6.428688 7.420879 3.024552 0.000000 4.432644 3.198511 4.391486 2.195034 1.102922 2.201674 3.358361 3.314329 3.117695 5.611451 6.838084 5.869857 8.032804 7.119261 7.239196 8.213326 2.349494 1.761419 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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 H 1S 2S 18 H 1S 2S 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85924 0.97138 0.84037 1.20779 1.00351 1.20314 0.33546 0.34219 0.29236 1.13242 0.85925 0.97050 0.83860 1.30141 1.04808 1.06916 0.42248 0.31482 0.25316 1.15915 0.83108 0.81983 0.77564 0.96983 1.10251 1.04199 0.13455 0.38998 0.26409 1.17423 0.81397 0.72233 0.63596 0.88288 0.90755 0.87811 0.08762 0.21630 0.05207 1.17425 0.81425 0.72121 0.62553 0.84074 0.93290 0.89945 0.06769 0.24716 0.14152 1.17426 0.81430 0.72277 0.61117 0.89798 0.93226 0.84139 0.13984 0.24209 0.05417 1.17422 0.81419 0.72668 0.63165 0.87153 0.92365 0.90459 0.11551 0.23887 0.12185 1.17466 0.81377 0.80118 0.33610 0.89294 0.67552 0.89551 0.05726 0.13835 0.06752 1.17447 0.81403 0.78707 0.24561 0.88719 0.79244 0.83278 0.07046 0.11640 0.09304 1.17436 0.81396 0.76127 0.34217 0.80772 0.83532 0.93979 -0.04679 0.14180 -0.08052 1.17432 0.81395 0.75320 0.36886 0.91531 0.81334 0.88025 -0.06854 0.17096 -0.10384 1.17432 0.81404 0.75193 0.53586 0.93191 0.79531 0.91383 0.06164 0.19960 0.16128 1.17437 0.81404 0.75356 0.52711 0.91029 0.80117 0.91753 0.09809 0.21309 0.18765 1.17414 0.81428 0.72144 0.73664 0.93948 0.92040 0.89425 0.25716 0.21325 0.17930 1.17438 0.81410 0.75374 0.52908 0.91099 0.79704 0.91664 0.01018 0.22900 0.11847 1.17437 0.81414 0.75439 0.50804 0.92823 0.79925 0.90016 0.15536 0.20966 0.00517 0.49896 0.21356 0.50703 0.22909 0.51605 0.25145 0.51505 0.25441 0.51617 0.25935 0.50365 0.24196 0.50601 0.23067 0.47928 0.15023 0.50543 0.19454 0.52019 0.24596 0.51050 0.25297 0.50956 0.24758 0.51221 0.24830 0.51925 0.25122 0.52015 0.25155 -2.4993 1.3793 1.1596 3.0812 -77.4025 -93.0069 -98.9937 -3.2054 3.0970 -1.5228 12.3986 -3.2059 -9.1927 -3.2054 3.0970 -1.5228 -61.4257 -104.5007 43.7690 -25.6341 -41.2236 21.4572 6.2541 -41.9138 9.0139 16.9631 -4299.4534 -428.4553 -1050.5381 144.0173 -38.3466 253.5727 -119.4903 -36.0707 -119.4846 -845.0613 -892.5345 -244.2313 -3.9010 -8.7406 78.2897 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 0 202.1445999999999 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324393 0.000000 2.820325 2.361834 0.000000 2.489285 2.450246 2.462803 0.000000 3.666717 2.874048 3.814908 1.547440 0.000000 3.649135 4.351989 4.810919 2.450632 1.555682 0.000000 2.486447 4.608254 4.362901 2.501813 2.449948 1.548607 0.000000 1.262262 3.705230 2.942052 1.542468 2.447526 2.432109 1.525973 0.000000 3.107642 1.267240 1.383942 1.553683 2.603793 3.843695 3.786718 2.627919 0.000000 4.016028 3.019768 1.426805 3.853428 5.111142 6.195447 5.723632 4.318947 2.533384 0.000000 4.320351 4.425884 2.440153 4.859057 6.244864 7.140761 6.431814 4.979806 3.770961 1.432116 0.000000 5.247704 2.928402 2.493112 4.578821 5.572783 6.863656 6.618678 5.330916 3.052061 1.420049 2.476740 0.000000 5.711708 5.397125 3.727614 6.185975 7.514951 8.489532 7.803953 6.372832 4.965441 2.441020 1.413564 2.820441 0.000000 3.644439 5.198754 2.874959 4.893662 6.377062 6.973464 6.039768 4.606802 4.237917 2.574226 1.520233 3.876481 2.547962 0.000000 6.435686 4.283478 3.770634 5.976296 6.978884 8.264209 7.959495 6.650727 4.459505 2.448815 2.848393 1.410783 2.438641 4.368563 0.000000 6.639763 5.357617 4.258996 6.669679 7.844944 8.996261 8.488378 7.103560 5.258168 2.832889 2.469428 2.450836 1.413708 3.858677 1.411985 0.000000 2.851233 3.009418 2.820626 1.113083 2.189979 2.907603 3.107558 2.132852 2.145026 4.155473 5.062434 4.925017 6.385691 5.002707 6.282963 6.918027 0.000000 4.087693 2.639275 3.931789 2.176183 1.104755 2.209643 2.878549 2.948351 2.685692 5.076452 6.281468 5.360700 7.465018 6.575065 6.725087 7.670732 3.065848 0.000000 4.563122 3.048316 4.364017 2.214230 1.100926 2.228534 3.422326 3.385595 3.066413 5.580605 6.793203 5.879156 8.010473 7.032182 7.267041 8.230445 2.432311 1.772381 0.000000 4.571684 4.982786 5.706003 3.418899 2.221003 1.102635 2.220356 3.383232 4.665250 7.042943 8.034418 7.607399 9.352120 7.919602 8.996141 9.792205 3.956729 2.478897 2.728145 0.000000 4.018642 4.950498 5.295153 2.873607 2.199923 1.106433 2.188503 2.907199 4.383440 6.709519 7.601541 7.433550 8.975619 7.335665 8.838287 9.535906 2.907864 3.103285 2.474483 1.781685 0.000000 2.900117 4.772378 4.615125 3.095906 2.909999 2.203623 1.110074 2.139195 4.073136 5.857948 6.560258 6.677504 7.867340 6.243197 7.967332 8.501623 3.929785 2.919198 3.963485 2.458691 3.087810 0.000000 2.758495 5.627560 5.118324 3.373178 3.427421 2.256575 1.103171 2.182988 4.711154 6.470679 7.011762 7.485360 8.401561 6.398952 8.797388 9.210821 3.743214 3.954359 4.293363 2.799355 2.480865 1.777762 0.000000 1.972207 3.221091 1.032902 2.490095 3.971241 4.658731 3.952047 2.450015 2.039805 2.104948 2.571930 3.395084 3.978612 2.408475 4.552921 4.793167 2.754483 4.240720 4.642394 5.615730 5.067431 4.277570 4.533935 0.000000 5.444775 2.196293 2.724822 4.288337 5.031973 6.441443 6.420249 5.270068 2.747761 2.171759 3.458220 1.091413 3.911734 4.744225 2.184471 3.445301 4.688947 4.733432 5.218000 7.102478 7.035390 6.474263 7.374987 3.743185 0.000000 6.236157 6.435385 4.601538 7.020294 8.405234 9.277169 8.475547 7.045796 5.908732 3.433038 2.164335 3.917100 1.096659 2.732488 3.432558 2.176508 7.175926 8.397013 8.942589 10.161373 9.730841 8.538660 8.973916 4.668452 5.008380 0.000000 3.425542 5.206634 2.894530 4.592903 6.133096 6.674943 5.830981 4.361548 4.154180 2.924425 2.192183 4.260222 3.280488 1.108119 4.895539 4.511806 4.467602 6.510928 6.699729 7.693565 6.878098 6.227141 6.112285 2.290276 5.017658 3.490421 0.000000 2.947589 5.144781 2.863053 4.574481 5.977324 6.410565 5.318350 4.001773 4.105170 2.910173 2.195754 4.253827 3.302531 1.107401 4.903839 4.531827 4.857119 6.121600 6.766044 7.296695 6.854241 5.410019 5.635403 2.201988 5.002012 3.521705 1.780772 0.000000 4.553638 6.257824 3.961378 5.981652 7.465755 8.006108 6.996145 5.606665 5.332463 3.480802 2.167940 4.644560 2.630841 1.102372 4.858909 4.043396 6.059640 7.655859 8.129877 8.947050 8.349384 7.166521 7.269011 3.501423 5.605837 2.349036 1.779521 1.780460 0.000000 7.378509 4.704886 4.656631 6.680455 7.528175 8.898227 8.720541 7.480955 5.131965 3.437868 3.944047 2.168151 3.435662 5.464231 1.095671 2.180139 7.004377 7.188837 7.720277 9.562474 9.495160 8.693487 9.617098 5.517908 2.509736 4.343225 5.971147 5.979511 5.934486 0.000000 7.692372 6.372642 5.354178 7.762317 8.919802 10.084492 9.567584 8.188413 6.338265 3.928214 3.456571 3.445201 2.180115 4.727620 2.183103 1.095342 7.999710 8.715393 9.285842 10.867510 10.630001 9.552500 10.282726 5.867949 4.355379 2.506767 5.402424 5.428357 4.715935 2.520807 0.000000 1.2036612 0.2867194 0.2371456 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= 186 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 40851 LenC2= 7253 LenP2D= 24038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.77D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.315241565704 -708.260934291960 0.054307273744 -708.545365829758 -0.284431537797 -708.531988505871 0.013377323887 -708.637739324771 -0.105750818901 -708.674707055942 -0.036967731171 -708.675652072345 -0.000945016403 -708.675942642892 -0.000290570548 -708.675975115866 -0.000032472974 -708.676049053513 -0.000073937647 -708.676048880502 0.000000173011 -708.676049459192 -0.000000578690 -708.676049491180 -0.000000031988 -708.676049521590 -0.000000030411 -708.676049525218 -0.000000003628 -708.676049525378 -0.000000000161 -708.676049525406 -0.000000000027 -708.676049525375 0.000000000030 -708.676049525 18 7.058841374735e+02 -3.771695778041e+03 1.297243202184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83318684e-01 5.42642581e-01 4.56225996e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046473281 0.015924426 0.062884665 0.002011444 -0.039897479 -0.057443361 0.005641646 -0.001188360 0.004131988 -0.011430674 0.005693296 -0.010148788 0.002482176 -0.004248481 -0.012716775 -0.013851885 -0.000156695 -0.002285489 -0.013148793 -0.006408892 0.004948922 -0.034062582 -0.007536246 -0.047716319 0.010736415 0.040110066 0.057174262 -0.012139724 0.006272549 0.002169215 -0.000926663 -0.000338258 0.000978398 -0.005710289 -0.003623017 -0.015576276 0.004322044 -0.000684700 0.002088920 -0.005660264 0.003342987 0.009168717 0.002500946 -0.003641505 -0.006802756 0.011885215 -0.003480711 -0.000106749 0.001568200 -0.006311839 0.004226536 0.001812353 0.004310813 0.003063409 -0.000505525 -0.000502942 -0.000257054 -0.000310648 0.000664602 -0.000437617 0.000391509 0.000807917 0.000945370 0.002911425 0.000909462 0.000088657 0.003152679 0.000473380 0.001266913 -0.004998161 -0.003747077 -0.006263354 0.001862769 0.000926317 0.004148701 0.001759118 0.000895975 0.004306035 -0.002468455 0.005878030 0.000561364 -0.004254877 -0.000031939 0.001454085 0.003392185 -0.000736005 0.000162644 0.001238653 -0.001833588 -0.003740142 0.005326481 -0.001842085 -0.000274120 0.062884665 0.015346041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.690978909084 -708.690985485310 -0.000006576226 -708.690985426696 0.000000058614 -708.690985509624 -0.000000082928 -708.690985520279 -0.000000010655 -708.690985521770 -0.000000001491 -708.690985521906 -0.000000000136 -708.690985521915 -0.000000000009 -708.690985521918 -0.000000000003 -708.690985522 9 7.051591977775e+02 -3.752400284980e+03 1.287968190012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785416 -18.743905 -14.036224 -10.013772 -10.012139 -9.946473 -9.935660 -9.923201 -9.915591 -9.914412 -9.909849 -9.899377 -9.897771 -9.896880 -9.894421 -9.892645 -0.980576 -0.954669 -0.861841 -0.783709 -0.767529 -0.700147 -0.693190 -0.664734 -0.638958 -0.619930 -0.580475 -0.544709 -0.534184 -0.517332 -0.501461 -0.479276 -0.458034 -0.435270 -0.423805 -0.422420 -0.405106 -0.395964 -0.386487 -0.378453 -0.375557 -0.364155 -0.357496 -0.356047 -0.354342 -0.343364 -0.332661 -0.322258 -0.319560 -0.308649 -0.305047 -0.302688 -0.296897 -0.266408 -0.228997 -0.214837 -0.209838 -0.191032 -0.091445 -0.051547 -0.028361 0.000304 0.064177 0.073432 0.095149 0.097867 0.106073 0.109013 0.111786 0.123975 0.127033 0.136013 0.144827 0.146432 0.152674 0.157058 0.160237 0.163656 0.174146 0.179191 0.183119 0.189311 0.196527 0.202838 0.208616 0.226861 0.237457 0.241713 0.247422 0.251825 0.262472 0.272460 0.278675 0.281451 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15.955664 15.956068 15.955687 15.954248 2.616735 2.493970 2.098123 1.433625 1.536968 1.528251 1.496500 1.624020 1.590275 1.517197 1.625439 1.365043 1.374866 1.592374 1.535901 1.220918 1.145829 1.817491 1.354015 1.298985 1.242110 1.377296 1.148147 1.316907 1.092462 1.669827 1.641056 1.867808 1.446850 1.215881 1.442652 1.409737 1.503051 1.267549 1.380616 1.225063 1.424802 1.594241 2.284808 1.162721 2.367007 1.526127 1.990987 1.834419 1.403553 1.834980 1.214355 1.338069 1.188110 1.345031 1.398517 1.167744 1.510032 1.468477 1.511293 1.316966 1.203348 1.129846 1.384156 1.312146 1.155739 1.513799 1.214630 1.088974 1.473374 1.297072 1.724333 1.581185 1.475835 1.426781 1.502510 1.498556 1.438376 1.431524 1.276444 1.469749 1.263431 1.531848 1.534988 1.417597 1.351958 1.615978 1.501739 1.804085 1.467115 1.913483 1.952456 1.886757 1.861211 1.546487 1.518820 2.385173 1.895561 2.113760 2.016710 1.712547 1.771884 1.807895 1.665036 2.169906 2.404875 2.416302 1.696748 2.350063 1.722866 2.026468 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13252 0.85916 0.97356 0.87046 1.19963 0.99606 1.17820 0.34597 0.36324 0.31294 1.13252 0.85918 0.97347 0.86202 1.29523 1.03946 1.04275 0.43265 0.35299 0.25309 1.15913 0.83108 0.82118 0.76745 0.97555 1.11888 1.03036 0.12002 0.42197 0.21836 1.17426 0.81398 0.72200 0.64051 0.87997 0.90793 0.86506 0.08309 0.21780 0.04240 1.17428 0.81426 0.72392 0.62677 0.82594 0.93130 0.90458 0.06521 0.23078 0.14691 1.17429 0.81428 0.72252 0.63051 0.89744 0.92567 0.83533 0.15087 0.21332 0.05802 1.17425 0.81419 0.72627 0.64573 0.85694 0.92069 0.90728 0.10100 0.22622 0.13547 1.17476 0.81380 0.79992 0.36612 0.89146 0.64263 0.88216 0.04128 0.15409 0.05731 1.17452 0.81406 0.78494 0.27596 0.87631 0.77208 0.83363 0.10289 0.13507 0.07607 1.17438 0.81399 0.76104 0.35832 0.80271 0.83503 0.93530 -0.06186 0.14537 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0.263414 -0.349239 -0.384923 -0.833579 -0.237059 -0.248779 0.286979 0.242023 0.243868 0.232335 0.213079 0.247411 0.261668 0.382867 0.303079 0.227779 0.231621 0.246112 0.234238 0.225964 0.225371 0.00000 -1.06493704e+00 5.05161485e-01 5.80105318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7068 1.2840 1.4745 3.3391 -75.6339 -93.3110 -101.6270 -3.2563 2.7123 -0.7432 14.5567 -3.1204 -11.4364 -3.2563 2.7123 -0.7432 -63.5090 -100.3433 52.9837 -28.4252 -39.3064 19.3532 5.9166 -39.6259 10.9076 17.1625 -4329.2041 -398.0443 -1105.7230 164.2547 -23.2470 249.9224 -116.9005 -26.4651 -111.9303 -865.6507 -909.9406 -242.2383 4.1737 -6.0065 76.5744 0 -708.6909855 4.139E-9 1.451E-5 10.8225853,-2.3199213,-8.5026641,-2.4210142,2.0165516,-0.5525672 C01 [X(C13H15N1O2)] -1.064937 0.5051615 0.5801053 @ -0.000003660 -0.000013272 0.000020183 -0.000008494 0.000011183 0.000015608 -0.000015210 -0.000005631 0.000018838 -0.000047334 0.000023248 0.000047792 0.000002207 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202.1445999999999 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000265816 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32459.inp" -scrdir="/scratch/" chk=000265816-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 000265816 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000171 0.000048 0.052262 0.019311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.737343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.5819187786 190 444 190 58 58 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 31 31 31 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 0 202.1445999999999 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324394 0.000000 2.820325 2.361834 0.000000 2.489285 2.450246 2.462803 0.000000 3.666717 2.874049 3.814909 1.547440 0.000000 3.649135 4.351989 4.810919 2.450632 1.555682 0.000000 2.486447 4.608253 4.362901 2.501812 2.449947 1.548606 0.000000 1.262262 3.705230 2.942052 1.542468 2.447526 2.432108 1.525972 0.000000 3.107642 1.267240 1.383941 1.553683 2.603793 3.843695 3.786718 2.627919 0.000000 4.016028 3.019768 1.426805 3.853428 5.111142 6.195447 5.723632 4.318947 2.533383 0.000000 4.320351 4.425884 2.440153 4.859056 6.244865 7.140761 6.431814 4.979806 3.770961 1.432116 0.000000 5.247704 2.928402 2.493113 4.578820 5.572784 6.863656 6.618677 5.330916 3.052061 1.420049 2.476740 0.000000 5.711709 5.397125 3.727614 6.185975 7.514951 8.489532 7.803953 6.372833 4.965441 2.441021 1.413565 2.820441 0.000000 3.644439 5.198754 2.874959 4.893662 6.377062 6.973464 6.039767 4.606802 4.237916 2.574226 1.520232 3.876480 2.547963 0.000000 6.435686 4.283478 3.770635 5.976296 6.978885 8.264210 7.959495 6.650727 4.459505 2.448815 2.848393 1.410784 2.438641 4.368563 0.000000 6.639763 5.357616 4.258996 6.669678 7.844944 8.996260 8.488377 7.103560 5.258167 2.832889 2.469428 2.450836 1.413708 3.858677 1.411984 0.000000 2.851233 3.009419 2.820625 1.113083 2.189979 2.907603 3.107558 2.132852 2.145026 4.155472 5.062434 4.925017 6.385691 5.002706 6.282963 6.918027 0.000000 4.087692 2.639274 3.931788 2.176183 1.104755 2.209644 2.878548 2.948350 2.685692 5.076451 6.281468 5.360699 7.465017 6.575064 6.725086 7.670731 3.065848 0.000000 4.563123 3.048317 4.364017 2.214231 1.100927 2.228534 3.422326 3.385596 3.066413 5.580605 6.793204 5.879157 8.010474 7.032182 7.267042 8.230445 2.432312 1.772382 0.000000 4.571684 4.982786 5.706002 3.418899 2.221003 1.102635 2.220355 3.383231 4.665249 7.042942 8.034418 7.607398 9.352120 7.919602 8.996141 9.792205 3.956730 2.478897 2.728145 0.000000 4.018641 4.950499 5.295153 2.873607 2.199923 1.106433 2.188503 2.907198 4.383440 6.709518 7.601541 7.433549 8.975618 7.335664 8.838287 9.535905 2.907864 3.103285 2.474483 1.781686 0.000000 2.900117 4.772378 4.615124 3.095905 2.909998 2.203622 1.110074 2.139194 4.073136 5.857947 6.560257 6.677504 7.867340 6.243196 7.967331 8.501623 3.929785 2.919197 3.963486 2.458690 3.087810 0.000000 2.758495 5.627560 5.118323 3.373177 3.427420 2.256574 1.103171 2.182988 4.711154 6.470679 7.011761 7.485360 8.401561 6.398952 8.797388 9.210821 3.743214 3.954359 4.293364 2.799355 2.480864 1.777762 0.000000 1.972207 3.221091 1.032902 2.490095 3.971242 4.658732 3.952048 2.450016 2.039806 2.104948 2.571930 3.395084 3.978612 2.408474 4.552921 4.793167 2.754483 4.240720 4.642395 5.615730 5.067431 4.277570 4.533935 0.000000 5.444775 2.196293 2.724822 4.288337 5.031973 6.441443 6.420248 5.270068 2.747761 2.171758 3.458220 1.091413 3.911734 4.744224 2.184472 3.445301 4.688947 4.733431 5.218000 7.102477 7.035389 6.474262 7.374987 3.743185 0.000000 6.236158 6.435385 4.601539 7.020294 8.405235 9.277169 8.475548 7.045797 5.908732 3.433039 2.164335 3.917100 1.096660 2.732488 3.432558 2.176509 7.175927 8.397013 8.942590 10.161373 9.730841 8.538660 8.973916 4.668452 5.008380 0.000000 3.425542 5.206634 2.894531 4.592903 6.133096 6.674942 5.830981 4.361548 4.154179 2.924425 2.192184 4.260222 3.280489 1.108120 4.895539 4.511807 4.467601 6.510927 6.699729 7.693565 6.878097 6.227141 6.112285 2.290276 5.017658 3.490422 0.000000 2.947588 5.144780 2.863053 4.574480 5.977324 6.410564 5.318350 4.001773 4.105170 2.910174 2.195754 4.253827 3.302532 1.107401 4.903839 4.531827 4.857119 6.121599 6.766044 7.296694 6.854240 5.410018 5.635402 2.201988 5.002012 3.521705 1.780773 0.000000 4.553639 6.257824 3.961379 5.981652 7.465755 8.006109 6.996145 5.606666 5.332463 3.480802 2.167940 4.644560 2.630842 1.102372 4.858909 4.043396 6.059640 7.655859 8.129878 8.947050 8.349384 7.166522 7.269011 3.501423 5.605837 2.349036 1.779522 1.780461 0.000000 7.378509 4.704886 4.656631 6.680455 7.528175 8.898227 8.720541 7.480955 5.131965 3.437868 3.944047 2.168151 3.435661 5.464231 1.095671 2.180138 7.004377 7.188837 7.720278 9.562474 9.495160 8.693487 9.617098 5.517908 2.509736 4.343225 5.971147 5.979511 5.934485 0.000000 7.692372 6.372642 5.354178 7.762317 8.919802 10.084492 9.567584 8.188413 6.338265 3.928215 3.456572 3.445202 2.180115 4.727620 2.183103 1.095342 7.999710 8.715393 9.285842 10.867510 10.630001 9.552500 10.282726 5.867949 4.355380 2.506767 5.402425 5.428357 4.715935 2.520806 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,11,4,10,8,9,3,1,2/CRV:2.3,3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:31O1O1NCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s3;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s3;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2036614 0.2867194 0.2371456 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= 40851 LenC2= 7253 LenP2D= 24038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.77D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.336266021897 -708.097527853937 0.238738167960 -708.416919061925 -0.319391207988 -708.432296417842 -0.015377355918 -708.657159749379 -0.224863331537 -708.685761030881 -0.028601281501 -708.690105094659 -0.004344063779 -708.690713933485 -0.000608838825 -708.690852782139 -0.000138848654 -708.690867400212 -0.000014618074 -708.690868590205 -0.000001189993 -708.691035764028 -0.000167173822 -708.691036109480 -0.000000345452 -708.691036031190 0.000000078290 -708.691036147800 -0.000000116610 -708.691036156899 -0.000000009099 -708.691036157269 -0.000000000371 -708.691036157331 -0.000000000061 -708.691036157341 -0.000000000010 -708.691036157 19 7.051589222105e+02 -3.752399490949e+03 1.287967613802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 3.72D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.37D+02 2.16D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 3.75D-01 5.81D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 1.45D-04 9.45D-04. 61 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 1.54D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 1.87D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 7.63D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.178 -1.770 157.315 3.973 2.573 84.995 351.078 -18.766 338.295 12.822 11.112 140.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.600S Sun Mar 4 18:35:38 2018 -18.78542 -18.74391 -14.03624 -10.01378 -10.01215 -9.94649 -9.93567 -9.92320 -9.91559 -9.91442 -9.90985 -9.89939 -9.89778 -9.89688 -9.89442 -9.89266 -0.98058 -0.95468 -0.86185 -0.78371 -0.76754 -0.70015 -0.69319 -0.66474 -0.63896 -0.61993 -0.58048 -0.54471 -0.53419 -0.51734 -0.50147 -0.47928 -0.45804 -0.43527 -0.42381 -0.42242 -0.40511 -0.39597 -0.38649 -0.37846 -0.37556 -0.36416 -0.35750 -0.35605 -0.35435 -0.34336 -0.33266 -0.32226 -0.31956 -0.30865 -0.30505 -0.30269 -0.29690 -0.26642 -0.22900 -0.21485 -0.20985 -0.19103 -0.09145 -0.05156 -0.02837 0.00029 0.06418 0.07342 0.09514 0.09786 0.10607 0.10901 0.11179 0.12398 0.12702 0.13599 0.14482 0.14642 0.15267 0.15705 0.16023 0.16364 0.17412 0.17915 0.18311 0.18927 0.19651 0.20282 0.20858 0.22681 0.23740 0.24167 0.24736 0.25180 0.26246 0.27239 0.27863 0.28140 0.28632 0.29358 0.29913 0.31132 0.31579 0.33119 0.33977 0.34645 0.35812 0.36157 0.36415 0.37641 0.37851 0.38708 0.38903 0.39264 0.39689 0.40288 0.40745 0.41815 0.42503 0.43870 0.44349 0.45784 0.46292 0.47563 0.48772 0.49794 0.50717 0.51864 0.52852 0.53546 0.54896 0.55914 0.59213 0.61857 0.62966 0.63317 0.64136 0.65328 0.70529 0.71724 0.73813 0.76438 0.78817 0.81861 0.82983 0.85982 0.86740 0.89294 0.91757 0.92875 0.94144 0.94841 0.96012 0.97057 0.99399 1.00889 1.02395 1.03804 1.06148 1.06824 1.08710 1.08926 1.11196 1.13455 1.15564 1.17943 1.18155 1.22551 1.24976 1.26952 1.31630 1.35465 1.38815 1.41590 1.46005 1.48673 1.70704 1.72227 22.30854 22.38780 22.49398 22.53458 22.55691 22.58798 22.61065 22.63721 22.64112 22.66208 22.66713 22.70241 22.78929 31.52270 41.52973 41.55479 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.231725 -0.243248 -0.463632 -0.346887 -0.444081 -0.422155 -0.508063 0.176459 0.154035 0.314614 0.263407 -0.348975 -0.384847 -0.833596 -0.236990 -0.248722 0.286994 0.242048 0.243891 0.232322 0.213063 0.247408 0.261658 0.382871 0.303067 0.227777 0.231614 0.246113 0.234256 0.225963 0.225364 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 O O N C C C C C C C C C C C C C -0.231725 -0.243248 -0.080761 -0.059893 0.041858 0.023229 0.001002 0.176459 0.154035 0.314614 0.263407 -0.045909 -0.157070 -0.121613 -0.011027 -0.023358 0.00000 1.11122847e+00 6.74545945e-01 1.89341623e-01 2.21177776e+02 -1.76991965e+00 1.57315448e+02 3.97333809e+00 2.57302559e+00 8.49945706e+01 -6.9728 -0.0006 0.0002 0.0004 5.3328 7.3278 30.9460 45.4824 67.9240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6741 45.4742 67.9008 90.3800 101.1276 172.1792 183.7964 191.5268 201.4062 233.8448 279.4528 305.5699 324.8963 396.8069 423.8789 447.9548 505.7892 510.3335 540.8213 548.9292 576.9381 601.1986 619.2892 709.4962 728.6831 743.6105 767.3801 799.4706 815.4720 835.3816 848.7945 881.1931 889.0645 916.3166 930.9241 954.1140 980.3271 986.7179 994.9085 1020.1663 1041.6329 1048.2467 1070.3319 1110.2580 1132.7275 1158.3267 1159.8304 1173.5337 1183.3532 1197.3125 1205.6718 1214.3959 1257.1874 1273.0712 1277.0587 1297.5463 1304.8385 1318.5280 1376.5737 1402.2032 1423.9493 1439.4938 1466.2920 1476.8043 1479.2009 1484.2100 1488.4165 1544.3635 1596.4072 1607.9133 1619.1187 1647.7807 2951.2682 2966.3147 2982.6565 3006.7577 3027.8408 3038.3596 3073.2664 3081.8253 3088.5351 3103.0523 3121.8972 3136.6756 3159.3881 3192.2336 3348.6356 3.6250 4.9985 4.1539 5.1355 4.0753 3.3600 1.1263 2.0374 4.5595 3.9589 3.5174 5.5715 4.3963 4.6969 3.5695 2.9658 3.3061 4.0041 3.9209 3.4556 5.9851 3.2107 3.9472 3.1880 2.7528 3.7697 1.3235 2.0457 2.7499 2.2460 2.2516 1.3028 1.6717 2.1384 2.8417 1.3701 1.8417 1.6108 1.3077 1.8890 1.5400 2.1012 1.9657 1.8079 1.9211 2.3512 1.9332 1.1042 1.9233 1.8398 2.1831 1.6326 1.3081 1.3949 2.1664 1.6755 1.3761 1.5117 6.0559 1.2702 1.0787 2.2013 1.7533 1.0814 1.0442 1.0954 1.5349 2.1933 6.1295 7.1866 6.7618 3.5399 1.0802 1.0392 1.0666 1.0647 1.0644 1.0973 1.0943 1.0999 1.0967 1.1028 1.0867 1.0904 1.0985 1.0949 1.0793 0.0020 0.0061 0.0113 0.0247 0.0246 0.0587 0.0224 0.0440 0.1090 0.1275 0.1618 0.3065 0.2734 0.4357 0.3779 0.3506 0.4983 0.6144 0.6757 0.6135 1.1738 0.6837 0.8919 0.9455 0.8612 1.2281 0.4592 0.7704 1.0774 0.9235 0.9557 0.5961 0.7785 1.0579 1.4510 0.7349 1.0428 0.9240 0.7627 1.1583 0.9844 1.3603 1.3268 1.3130 1.4523 1.8586 1.5322 0.8960 1.5868 1.5540 1.8697 1.4186 1.2182 1.3320 2.0817 1.6621 1.3804 1.5484 6.7613 1.4715 1.2887 2.6875 2.2210 1.3896 1.3462 1.4217 2.0035 3.0822 9.2036 10.9471 10.4441 5.6630 5.5436 5.3877 5.5907 5.6711 5.7494 5.9681 6.0894 6.1549 6.1638 6.2567 6.2400 6.3210 6.4601 6.5738 7.1308 0.4987 3.2988 3.6056 3.3020 1.7293 2.8911 1.7045 1.8912 8.4718 0.9934 5.5892 10.5493 0.6241 2.2979 2.4237 7.6316 1.9178 7.3158 8.3672 3.0681 25.3523 3.2190 4.3346 2.3881 14.1508 8.3262 60.1146 25.4307 38.6188 1.7606 47.6920 2.7825 3.6669 13.4964 4.8613 4.1318 10.6317 2.2349 1.9838 4.8322 7.0949 18.7110 6.3693 1.8089 3.6747 70.4483 95.0940 0.4540 27.8101 8.8701 9.3554 51.2640 2.1535 2.8668 29.8067 37.2806 2.5751 3.2012 33.4627 15.0328 24.1315 25.2139 98.0420 15.4688 13.9253 3.1398 69.0484 417.0308 186.6050 29.9463 14.8863 170.6589 3.2792 22.2719 7.5194 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