Gaussian 09 GINC-KIMIK2074 CBGUSER 000294913 EM64L-G09RevD.01 17-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 274.16749999999985 0 1 AuxInfo=1/0/N:11,21,19,20,17,18,12,10,14,8,15,16,9,13,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s5s8;s5;s8;s10;s1s3s6;s1;s14;s4s7s12;s15;s15;s17;s18;s19s20;s8;s10;s10;s5;s11;s11;s11;s6;s12;s12;s14;s14;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5497.inp" -scrdir="/scratch/" chk=000294913.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 000294913 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 18 18 19 19 20 20 21 13 14 9 13 16 9 10 25 8 13 29 16 39 40 9 11 22 12 23 24 26 27 28 16 30 31 15 32 33 17 18 19 34 20 35 21 36 21 37 38 1.3843 1.4636 1.2208 1.2162 1.2239 1.3935 1.479 1.0302 1.4806 1.3928 1.0261 1.3923 1.01 1.0025 1.5484 1.5277 1.129 1.541 1.1184 1.1136 1.0977 1.0978 1.1003 1.5119 1.1149 1.1074 1.5021 1.1076 1.1067 1.4017 1.4031 1.3982 1.0886 1.3966 1.0949 1.3984 1.0884 1.3992 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 9 9 10 8 8 13 16 16 39 6 6 6 9 9 11 2 2 5 5 5 5 12 12 23 8 8 8 26 26 27 10 10 10 16 16 30 1 1 3 1 1 1 15 15 32 14 14 17 4 4 7 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 10 25 25 13 29 29 39 40 40 9 11 22 11 22 22 5 8 8 12 23 24 23 24 24 26 27 28 27 28 28 16 30 31 30 31 31 3 6 6 15 32 33 32 33 33 17 18 18 7 12 12 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 116.3204 119.8896 120.8238 114.4517 118.9986 116.4898 119.3548 119.6375 123.9195 116.4423 108.5639 109.8726 108.9458 108.876 110.5776 109.9855 122.2196 122.6391 115.0835 112.2258 109.3367 108.0004 109.2063 110.3472 107.6087 112.3168 111.643 110.6428 107.895 106.6958 107.3893 111.8094 109.3253 109.0557 108.5467 112.5824 105.279 124.1524 108.4333 127.3746 109.8924 109.0411 100.5983 112.6055 113.7382 110.2473 120.3144 119.7901 119.8953 119.0535 124.4108 116.5248 119.9189 120.2347 119.8455 119.9663 119.6211 120.4081 120.1317 119.8565 120.0115 120.1073 119.8464 120.0463 119.9777 120.0202 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 14 14 13 13 13 10 10 25 25 9 9 9 25 25 25 13 13 13 29 29 29 8 8 29 29 39 39 40 40 6 6 11 11 22 22 6 6 6 9 9 9 22 22 22 5 5 5 23 23 23 24 24 24 10 10 30 30 31 31 1 1 32 32 33 33 14 14 18 18 14 14 17 17 15 15 34 34 15 15 35 35 17 17 36 36 18 18 37 37 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 14 14 14 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 6 15 32 33 2 8 2 8 12 23 24 12 23 24 9 11 22 9 11 22 1 3 1 3 4 12 4 12 2 5 2 5 2 5 26 27 28 26 27 28 26 27 28 16 30 31 16 30 31 16 30 31 4 7 4 7 4 7 17 18 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -7.5272 170.3259 -84.1128 39.7578 155.6728 -9.8019 172.8969 -163.8189 18.8799 -91.4726 29.8603 146.676 64.1158 -174.5512 -57.7356 -111.9658 129.0691 8.5174 42.5173 -76.4478 163.0004 166.0746 -16.1613 12.3284 -169.9074 0.0392 -178.8132 179.7051 0.8527 -20.3033 156.9853 99.287 -83.4244 -139.77 37.5186 60.7679 -177.8853 -58.3425 -58.0054 63.3414 -177.1158 -179.3109 -57.964 61.5788 -58.5503 61.6741 176.2928 -179.958 -59.7336 54.8851 61.9524 -177.8232 -63.2045 32.9316 -148.2844 -87.7472 91.0368 156.1125 -25.1035 -97.5232 82.6293 140.7086 -39.1389 14.365 -165.4824 -179.2445 1.093 0.6028 -179.0597 179.3564 -1.4073 -0.4917 178.7446 -0.274 179.9007 179.3898 -0.4355 0.0509 179.9653 -179.1793 0.7351 -0.1672 179.9886 179.6578 -0.1864 0.279 -179.8768 -179.6352 0.209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10641 LenP2D= 33147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00248 0.00385 0.00489 0.00541 0.00716 0.00808 0.00967 0.01118 0.01365 0.01533 0.01746 0.01766 0.01787 0.01802 0.02021 0.02075 0.02090 0.02100 0.02105 0.02107 0.02112 0.02117 0.02124 0.03600 0.03706 0.04231 0.04650 0.04758 0.05244 0.05302 0.05556 0.05625 0.05816 0.06483 0.06918 0.07190 0.07207 0.09269 0.09370 0.11824 0.12817 0.13197 0.13783 0.14247 0.15550 0.15823 0.15995 0.15998 0.16000 0.16001 0.16003 0.16013 0.16022 0.16059 0.16139 0.16747 0.18599 0.21064 0.21586 0.22004 0.22005 0.22071 0.22777 0.23479 0.23498 0.24263 0.24968 0.24977 0.25331 0.25603 0.26408 0.27247 0.28574 0.29818 0.30246 0.30385 0.30932 0.31773 0.32084 0.32178 0.32768 0.32875 0.32939 0.33132 0.33642 0.33943 0.33972 0.34275 0.34587 0.34957 0.34970 0.35001 0.35013 0.35036 0.37742 0.41688 0.41747 0.42655 0.42940 0.43505 0.44754 0.45388 0.45778 0.45876 0.46197 0.46742 0.47076 0.47594 0.48311 0.50407 0.75739 0.93354 0.95580 RFO step: Lambda=-4.11875467D-07. 1 2 3 0.00219569 0.00000281 0.00000000 0.00000108 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D89 2.66778 2.83197 2.40950 2.39023 2.40575 2.59142 2.77503 1.94123 2.76697 2.58233 1.94140 2.60808 1.92842 1.92461 2.92710 2.93477 2.09504 2.92305 2.08443 2.09083 2.08617 2.08864 2.08349 2.90327 2.09319 2.09176 2.86248 2.08613 2.08197 2.67930 2.68252 2.67019 2.07328 2.66907 2.07084 2.67267 2.07095 2.67432 2.07101 2.07132 2.01084 2.14352 2.13198 2.00315 2.13230 2.02783 2.11999 2.06966 2.13292 2.08047 1.85205 1.95956 1.90722 1.94784 1.90808 1.88847 2.15458 2.11912 2.00944 1.95246 1.87139 1.91019 1.92283 1.91311 1.89257 1.92795 1.94370 1.89996 1.89967 1.90203 1.88974 1.95883 1.90320 1.91227 1.89051 1.92554 1.87115 2.16938 1.91481 2.19893 1.95227 1.88294 1.79805 1.94600 1.94925 1.92917 2.10237 2.10163 2.07918 2.11664 2.14389 2.02255 2.10508 2.08512 2.09298 2.09994 2.07474 2.10840 2.09346 2.09461 2.09511 2.09802 2.09148 2.09368 2.09069 2.09572 2.09678 -0.05763 3.09562 -1.57526 0.57113 2.61195 -0.04161 3.08964 -3.07567 0.05557 -2.03590 0.07403 2.12346 1.00546 3.11539 -1.11837 -2.89747 1.25340 -0.84197 0.16120 -1.97111 2.21671 3.09845 -0.03124 0.04410 -3.08558 0.03061 -3.09601 -3.12877 0.02779 -0.15506 2.99665 1.98470 -1.14678 -2.20999 0.94172 1.07555 -3.09449 -1.01224 -1.00138 1.11177 -3.08918 -3.10142 -0.98827 1.09397 -1.05533 1.03943 3.08244 -3.13513 -1.04038 1.00263 1.06682 -3.12161 -1.07860 0.41091 -2.74591 -1.69120 1.43516 2.54883 -0.60799 -1.61914 1.52439 2.55386 -0.58579 0.38591 -2.75374 3.14025 0.00305 -0.00325 -3.14045 -3.14001 -0.01421 0.00350 3.12930 0.00213 3.14074 3.13931 -0.00526 -0.00264 -3.14096 -3.12813 0.01673 -0.00122 3.13844 -3.13983 -0.00017 0.00147 -3.13818 3.13980 0.00014 0.00003 0.00005 0.00015 0.00004 -0.00001 0.00014 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00005 0.00003 0.00003 0.00006 -0.00004 0.00010 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00008 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00006 0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00006 -0.00003 0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00021 -0.00006 -0.00004 -0.00004 -0.00011 0.00003 0.00005 0.00002 -0.00007 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00008 0.00015 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 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 -0.00004 -0.00003 0.00005 0.00001 0.00009 -0.00003 0.00000 -0.00006 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00008 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00010 -0.00001 0.00001 0.00004 0.00001 -0.00001 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 -0.00006 0.00013 0.00000 0.00016 -0.00012 0.00003 -0.00008 0.00005 0.00003 0.00006 -0.00012 0.00003 -0.00012 0.00011 -0.00003 0.00014 -0.00012 -0.00003 -0.00008 0.00016 -0.00002 0.00010 -0.00014 -0.00003 -0.00005 -0.00002 -0.00005 0.00007 0.00009 0.00024 0.00001 -0.00004 -0.00007 -0.00021 0.00006 0.00003 0.00002 -0.00005 0.00015 0.00006 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0.00247 0.00026 0.00050 0.00024 0.00209 0.00232 0.00206 0.00143 0.00183 -0.00046 -0.00006 0.00010 -0.00002 0.00012 -0.00001 -0.00268 -0.00213 -0.00280 -0.00226 -0.00255 -0.00201 -0.00059 -0.00076 -0.00065 -0.00035 -0.00052 -0.00041 -0.00051 -0.00068 -0.00057 -0.00016 0.00021 -0.00002 0.00013 0.00050 0.00027 -0.00007 0.00029 0.00007 -0.00161 -0.00148 -0.00185 -0.00172 -0.00163 -0.00151 0.00148 0.00131 0.00167 0.00151 0.00149 0.00132 -0.00011 -0.00026 0.00005 -0.00009 0.00005 0.00003 -0.00011 -0.00013 0.00000 -0.00002 0.00015 0.00013 0.00012 0.00006 0.00014 0.00008 0.00001 0.00002 0.00003 0.00004 -0.00006 -0.00008 -0.00001 -0.00003 0.00002 0.00018 0.00021 0.00004 -0.00001 0.00018 0.00005 -0.00005 0.00005 0.00006 -0.00006 -0.00006 0.00010 0.00006 -0.00020 0.00023 -0.00015 0.00014 -0.00009 -0.00003 0.00007 -0.00001 0.00005 0.00011 -0.00002 0.00004 0.00003 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00003 -0.00030 -0.00009 0.00002 0.00009 -0.00031 0.00011 0.00038 0.00005 -0.00009 0.00005 -0.00011 0.00010 -0.00020 -0.00010 -0.00005 0.00034 -0.00002 0.00007 -0.00005 0.00005 -0.00031 0.00011 -0.00010 0.00024 0.00000 -0.00017 -0.00013 -0.00007 -0.00007 0.00022 0.00024 0.00047 -0.00002 -0.00006 0.00011 -0.00043 -0.00010 0.00018 0.00009 -0.00028 -0.00002 0.00003 -0.00007 -0.00004 0.00002 0.00007 0.00013 -0.00014 0.00000 -0.00014 0.00031 -0.00015 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00084 0.00094 -0.00035 -0.00039 -0.00032 -0.00026 -0.00041 -0.00053 -0.00069 0.00188 0.00158 0.00147 0.00214 0.00184 0.00172 -0.00077 -0.00063 -0.00098 0.00173 0.00187 0.00152 0.00183 0.00192 -0.00079 -0.00070 0.00040 -0.00020 0.00047 -0.00014 -0.00403 -0.00388 -0.00404 -0.00389 -0.00371 -0.00356 -0.00031 -0.00060 -0.00043 -0.00017 -0.00046 -0.00029 -0.00027 -0.00056 -0.00039 0.00018 0.00062 0.00045 0.00061 0.00104 0.00087 0.00053 0.00096 0.00079 -0.00201 -0.00139 -0.00236 -0.00175 -0.00206 -0.00145 0.00127 0.00120 0.00127 0.00120 0.00119 0.00112 -0.00006 -0.00022 0.00001 -0.00015 0.00001 0.00003 -0.00006 -0.00004 -0.00001 -0.00003 0.00016 0.00014 0.00010 0.00007 0.00008 0.00005 0.00005 0.00005 0.00007 0.00007 -0.00010 -0.00009 -0.00006 -0.00006 2.66780 2.83215 2.40971 2.39027 2.40574 2.59160 2.77507 1.94118 2.76702 2.58238 1.94133 2.60802 1.92852 1.92467 2.92690 2.93501 2.09489 2.92319 2.08433 2.09080 2.08624 2.08863 2.08354 2.90338 2.09316 2.09180 2.86251 2.08612 2.08192 2.67932 2.68253 2.67020 2.07333 2.66908 2.07083 2.67271 2.07098 2.67435 2.07104 2.07135 2.01054 2.14343 2.13200 2.00324 2.13200 2.02794 2.12037 2.06970 2.13283 2.08052 1.85194 1.95966 1.90702 1.94774 1.90803 1.88880 2.15457 2.11918 2.00939 1.95252 1.87108 1.91030 1.92273 1.91335 1.89257 1.92778 1.94357 1.89989 1.89960 1.90225 1.88998 1.95930 1.90319 1.91221 1.89063 1.92511 1.87105 2.16956 1.91491 2.19865 1.95225 1.88297 1.79798 1.94596 1.94927 1.92924 2.10250 2.10150 2.07918 2.11649 2.14420 2.02240 2.10505 2.08513 2.09300 2.09998 2.07474 2.10835 2.09348 2.09460 2.09511 2.09797 2.09151 2.09369 2.09070 2.09569 2.09679 -0.05679 3.09656 -1.57561 0.57075 2.61163 -0.04187 3.08923 -3.07621 0.05488 -2.03402 0.07562 2.12493 1.00760 3.11723 -1.11665 -2.89824 1.25276 -0.84295 0.16294 -1.96925 2.21823 3.10028 -0.02932 0.04331 -3.08628 0.03101 -3.09621 -3.12831 0.02765 -0.15909 2.99277 1.98066 -1.15066 -2.21370 0.93816 1.07524 -3.09509 -1.01268 -1.00155 1.11131 -3.08947 -3.10169 -0.98883 1.09358 -1.05514 1.04005 3.08289 -3.13453 -1.03934 1.00351 1.06734 -3.12065 -1.07781 0.40891 -2.74730 -1.69356 1.43341 2.54677 -0.60944 -1.61787 1.52560 2.55513 -0.58459 0.38710 -2.75262 3.14020 0.00283 -0.00324 -3.14061 -3.13999 -0.01418 0.00345 3.12926 0.00212 3.14072 3.13947 -0.00512 -0.00254 -3.14090 -3.12805 0.01678 -0.00117 3.13849 -3.13976 -0.00010 0.00138 -3.13828 3.13973 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000034 0.009921 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.354699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 18 18 19 19 20 20 21 13 14 9 13 16 9 10 25 8 13 29 16 39 40 9 11 22 12 23 24 26 27 28 16 30 31 15 32 33 17 18 19 34 20 35 21 36 21 37 38 1.4117 1.4986 1.2751 1.2649 1.2731 1.3713 1.4685 1.0273 1.4642 1.3665 1.0273 1.3801 1.0205 1.0185 1.549 1.553 1.1086 1.5468 1.103 1.1064 1.104 1.1053 1.1025 1.5363 1.1077 1.1069 1.5148 1.1039 1.1017 1.4178 1.4195 1.413 1.0971 1.4124 1.0958 1.4143 1.0959 1.4152 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 9 9 10 8 8 13 16 16 39 6 6 6 9 9 11 2 2 5 5 5 5 12 12 23 8 8 8 26 26 27 10 10 10 16 16 30 1 1 3 1 1 1 15 15 32 14 14 17 4 4 7 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 10 25 25 13 29 29 39 40 40 9 11 22 11 22 22 5 8 8 12 23 24 23 24 24 26 27 28 27 28 28 16 30 31 30 31 31 3 6 6 15 32 33 32 33 33 17 18 18 7 12 12 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 115.2128 122.8147 122.1535 114.7722 122.172 116.1861 121.4665 118.5827 122.2073 119.2023 106.1145 112.2744 109.2755 111.6031 109.3249 108.2013 123.4485 121.4163 115.1325 111.8679 107.2225 109.4456 110.1701 109.6132 108.4362 110.4633 111.3658 108.8596 108.8432 108.9782 108.2741 112.2327 109.0454 109.5652 108.3184 110.3255 107.209 124.2962 109.7106 125.9895 111.8571 107.8844 103.0204 111.4975 111.684 110.5334 120.457 120.4146 119.1283 121.2743 122.8361 115.8837 120.6121 119.4686 119.9188 120.3176 118.8737 120.8024 119.9464 120.0123 120.0411 120.2075 119.8332 119.959 119.7877 120.0758 120.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 13 10 10 25 25 9 9 9 25 25 25 13 13 13 29 29 29 8 8 29 29 39 39 40 40 6 6 11 11 22 22 6 6 6 9 9 9 22 22 22 5 5 5 23 23 23 24 24 24 10 10 30 30 31 31 1 1 32 32 33 33 14 14 18 18 14 14 17 17 15 15 34 34 15 15 35 35 17 17 36 36 18 18 37 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 14 14 14 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 6 15 32 33 2 8 2 8 12 23 24 12 23 24 9 11 22 9 11 22 1 3 1 3 4 12 4 12 2 5 2 5 2 5 26 27 28 26 27 28 26 27 28 16 30 31 16 30 31 16 30 31 4 7 4 7 4 7 17 18 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -3.3019 177.3661 -90.2556 32.7234 149.6539 -2.384 177.0233 -176.2231 3.1842 -116.6483 4.2418 121.6653 57.6085 178.4987 -64.0779 -166.0129 71.8143 -48.2411 9.2363 -112.9365 127.0082 177.5281 -1.7898 2.5269 -176.791 1.7539 -177.3882 -179.2656 1.5923 -8.8842 171.6953 113.715 -65.7056 -126.6231 53.9563 61.6244 -177.301 -57.9973 -57.375 63.6996 -176.9967 -177.6983 -56.6237 62.68 -60.4658 59.5549 176.6108 -179.63 -59.6093 57.4467 61.1242 -178.8551 -61.7992 23.5436 -157.329 -96.8989 82.2285 146.0374 -34.8352 -92.7699 87.3413 146.3255 -33.5633 22.111 -157.7779 179.9233 0.1749 -0.1864 -179.9348 -179.9091 -0.814 0.2006 179.2956 0.1221 179.9513 179.8694 -0.3014 -0.1512 -179.964 -179.2287 0.9585 -0.0696 179.8196 -179.8988 -0.0096 0.0845 -179.8046 179.897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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8.612216 5.502824 9.668000 2.534958 1.103933 2.176867 10.042298 3.405457 2.723394 4.589814 4.106571 4.870372 4.873228 8.568804 9.066791 7.429516 5.919992 6.424834 4.901768 4.344903 9.435014 10.613069 0.000000 2.050272 6.419058 3.740582 10.237492 7.862164 4.289845 12.054577 5.651999 6.591382 9.011019 6.383406 10.121567 3.265557 1.101729 2.177508 10.741901 2.682488 3.440813 4.081390 4.613466 4.871209 5.813545 8.743831 9.516409 8.209206 6.570664 7.407584 5.989728 4.355443 9.827842 10.965141 1.812642 0.000000 3.458168 7.441907 5.279448 11.472206 9.126910 5.535037 13.034871 6.933905 7.786766 10.200789 7.313364 11.097621 4.709631 2.747830 2.178168 11.819038 1.097131 3.440003 2.178694 3.919853 3.441740 7.399385 9.829303 10.896285 9.541377 7.153178 8.409424 6.909055 5.415767 10.581117 11.907326 3.721197 2.453147 0.000000 3.360172 6.978174 2.593768 9.156632 7.571867 4.384149 11.011425 5.126435 6.571623 8.973156 4.932307 9.687872 3.193806 2.737629 2.172152 9.854858 3.434396 1.095841 3.924161 2.186536 3.449103 5.240223 9.087448 9.594060 7.511052 5.203041 5.792452 4.010984 5.072451 9.273380 10.721581 2.524848 3.766668 4.337925 0.000000 5.433582 9.080805 6.761387 12.711269 10.634355 7.185464 14.109852 8.424237 9.350139 11.725367 8.378044 12.377899 6.396084 4.723345 3.450314 13.017560 2.178683 3.924342 1.095902 3.441857 2.180178 8.999583 11.407438 12.545473 10.967900 8.031227 9.431563 7.854084 7.151862 11.696929 13.211741 5.535531 4.775849 2.508380 5.020049 0.000000 5.379033 8.715564 4.959795 10.674572 9.342650 6.349725 12.272366 7.019419 8.374517 10.684328 6.411125 11.140770 5.384847 4.721624 3.447697 11.271972 3.918655 2.176252 3.441192 1.095933 2.180104 7.334385 10.785658 11.442363 9.263311 6.362700 7.201079 5.483816 6.905321 10.537953 12.163905 4.815486 5.571182 5.015784 2.518837 4.348010 0.000000 6.168908 9.633475 6.641963 12.360474 10.729921 7.517643 13.764813 8.461977 9.603276 11.941077 8.001472 12.399013 6.660204 5.451862 3.937103 12.774105 3.441629 3.444454 2.180710 2.182143 1.096095 8.975538 11.834152 12.788818 10.850124 7.692571 8.918791 7.271413 7.769992 11.678867 13.329911 5.946118 5.947174 4.347718 4.356517 2.512252 2.512781 0.000000 10.574942 7.062862 9.445312 2.536707 5.032946 8.323615 1.020476 6.939528 6.269532 4.601895 6.481130 3.411004 9.374403 11.819516 12.263423 2.072142 13.216994 11.935622 13.815152 12.592888 13.521707 7.030883 5.517406 4.684636 4.540561 6.602869 5.514884 7.294351 8.579248 3.822076 3.624666 11.752183 12.586633 13.608183 11.300979 14.627001 12.515390 14.131566 0.000000 10.536722 6.570165 9.784039 3.236969 4.923752 8.287150 1.018462 7.043293 6.067702 4.099253 6.735078 2.645525 9.485193 11.890884 12.339914 2.107221 13.154475 12.168080 13.761262 12.819913 13.603897 7.337958 4.752251 4.322005 4.786616 6.638869 5.954840 7.695087 8.332394 2.965011 2.416182 11.973513 12.569154 13.440492 11.662497 14.481619 12.856561 14.215124 1.758633 0.000000 0.7732703 0.0909073 0.0877079 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= 232 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10540 LenP2D= 32717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.10D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1008.34648173450 -1008.24653672166 0.099945012837 -1008.66754543483 -0.421008713166 -1008.70782932120 -0.040283886375 -1008.81310149091 -0.105272169701 -1008.81856464253 -0.005463151627 -1008.81896995489 -0.000405312358 -1008.81905423034 -0.000084275453 -1008.81906671831 -0.000012487967 -1008.81923269833 -0.000165980018 -1008.81923507627 -0.000002377945 -1008.81923440061 0.000000675669 -1008.81923532742 -0.000000926818 -1008.81923536467 -0.000000037243 -1008.81923536663 -0.000000001968 -1008.81923536676 -0.000000000125 -1008.81923536682 -0.000000000061 -1008.81923536682 -0.000000000004 -1008.81923537 18 1.004885845339e+03 -5.552241589754e+03 1.941480992025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37001723e+00 -4.99896019e-01 5.64164376e-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 37 38 39 40 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007463871 -0.017440015 -0.001224512 -0.004642380 -0.063250158 -0.030969201 -0.001244127 0.063893831 -0.000752182 -0.045252388 0.047372555 0.022158639 -0.000171655 -0.005377318 0.000717356 0.005030228 0.016830977 -0.004530197 -0.004739511 -0.001432274 -0.004472160 -0.006315562 0.003427346 -0.002608976 0.007831106 0.065195906 0.020393889 -0.004796098 0.003323169 -0.008878470 -0.000274699 0.003539493 0.013317734 -0.000250612 -0.014342110 -0.005598191 0.016630373 -0.060985780 0.011454080 -0.002965799 -0.002440488 -0.012419889 0.002526323 -0.000021709 -0.012173906 0.050800953 -0.034071955 -0.007352144 -0.001338394 -0.004518654 -0.002539287 0.006368142 0.010545551 0.000127082 -0.006839290 -0.008053851 0.001414725 0.000775964 0.006997097 0.006332960 -0.007075875 0.001188732 0.007771971 -0.000790771 -0.015861754 0.000034957 -0.001249268 0.006774074 0.008385833 -0.001125291 -0.003910338 0.002656577 -0.001847954 -0.002503191 -0.002341377 0.001280374 -0.005313304 -0.002116178 0.005090507 0.002098636 0.001036860 -0.002734580 0.001722992 -0.000132516 -0.001806873 0.002817184 -0.001977430 -0.000427086 0.004398116 -0.001513079 0.001619219 0.002390600 0.001723504 -0.001100559 -0.001052490 0.001334853 -0.005988098 0.005090929 0.001183792 0.000209742 -0.003702011 -0.004006378 -0.000529026 -0.000064019 -0.001061950 -0.003862322 -0.003475140 0.000843300 -0.000005647 0.003891934 0.002900642 -0.003754522 0.000448993 0.003767731 -0.001850318 0.007364229 0.007345129 0.007351902 -0.011495784 -0.008233592 0.065195906 0.015747558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.84107606671 -1008.84120773445 -0.000131667739 -1008.84120724523 0.000000489214 -1008.84128567952 -0.000078434294 -1008.84128284777 0.000002831759 -1008.84128742705 -0.000004579287 -1008.84128772287 -0.000000295822 -1008.84128778980 -0.000000066921 -1008.84128779062 -0.000000000828 -1008.84128779116 -0.000000000540 -1008.84128779125 -0.000000000083 -1008.84128779 11 1.004027413850e+03 -5.501723365812e+03 1.916717981469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781241 -18.759505 -18.738061 -18.729380 -14.047962 -14.025576 -14.011475 -10.032228 -10.027713 -10.003354 -9.951393 -9.947371 -9.942905 -9.934329 -9.907164 -9.901811 -9.901171 -9.900602 -9.899605 -9.895496 -9.887301 -0.986465 -0.970708 -0.950518 -0.906042 -0.853601 -0.848493 -0.841053 -0.770396 -0.727582 -0.702236 -0.684254 -0.667345 -0.625908 -0.621209 -0.585366 -0.555819 -0.544987 -0.540049 -0.524540 -0.515684 -0.510953 -0.489006 -0.462481 -0.451789 -0.449627 -0.431063 -0.428971 -0.408463 -0.406076 -0.399233 -0.392489 -0.388681 -0.378576 -0.373700 -0.369354 -0.366796 -0.358503 -0.352699 -0.347525 -0.344833 -0.336223 -0.332715 -0.320319 -0.317619 -0.310872 -0.301641 -0.296983 -0.283349 -0.255880 -0.233015 -0.231342 -0.222747 -0.219856 -0.219472 -0.214884 -0.207877 -0.204943 -0.049398 -0.039753 -0.031147 -0.025785 0.009075 0.032084 0.066152 0.073048 0.077465 0.085401 0.102439 0.104633 0.107367 0.111172 0.112065 0.118599 0.130862 0.135667 0.136499 0.143847 0.144482 0.152441 0.157294 0.161033 0.163813 0.165209 0.169315 0.175208 0.182617 0.187251 0.191061 0.194104 0.197833 0.202501 0.222683 0.230742 0.234675 0.241528 0.244846 0.250441 0.260712 0.268976 0.279858 0.283660 0.287364 0.292680 0.299871 0.309123 0.318270 0.327767 0.330195 0.337100 0.343097 0.346822 0.353568 0.356793 0.356858 0.363735 0.369093 0.372685 0.377410 0.382733 0.386537 0.390862 0.400632 0.405051 0.408940 0.414176 0.421470 0.428134 0.436031 0.437195 0.451615 0.459302 0.468324 0.474581 0.478229 0.495953 0.499850 0.508571 0.513747 0.525106 0.527765 0.541558 0.576242 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85929 0.95039 0.89414 0.97568 1.18183 1.25416 0.19338 0.39247 0.45220 1.13251 0.85923 0.96943 0.86367 1.29201 1.04051 1.04881 0.46268 0.25508 0.37434 1.13250 0.85923 0.96824 0.86148 1.26867 1.02507 1.09452 0.44386 0.25643 0.41027 1.13250 0.85924 0.96915 0.86182 1.14933 1.08931 1.14516 0.39546 0.27053 0.42389 1.15914 0.83115 0.82405 0.71265 0.95140 1.02732 1.14033 0.06331 0.21719 0.43397 1.15908 0.83122 0.82056 0.70606 0.95143 1.02314 1.16136 0.09407 0.20671 0.43631 1.15914 0.83128 0.82713 0.72948 1.04390 1.00471 1.09065 0.30123 0.23056 0.39391 1.17433 0.81412 0.73001 0.60162 0.79089 0.91738 0.89515 0.06860 0.10506 0.07031 1.17455 0.81408 0.78854 0.25996 0.88143 0.84755 0.74885 0.07919 0.05906 0.15361 1.17428 0.81430 0.73057 0.63920 0.82200 0.92780 0.89400 0.07315 0.18807 0.11091 1.17425 0.81432 0.72635 0.69171 0.93772 0.93427 0.83665 0.23413 0.22789 0.10677 1.17426 0.81421 0.72737 0.63706 0.92032 0.87564 0.88759 0.18568 0.14229 0.14273 1.17451 0.81436 0.80067 0.13871 0.84042 0.84338 0.78738 0.05893 0.09513 0.14207 1.17440 0.81408 0.74164 0.71208 0.71107 0.95199 0.93228 0.06095 0.21129 0.16584 1.17440 0.81403 0.75946 0.36696 0.82953 0.87208 0.88374 0.06497 -0.09635 -0.13793 1.17464 0.81418 0.79653 0.23530 0.78970 0.88609 0.77427 0.06660 0.07966 0.10920 1.17441 0.81407 0.75490 0.54403 0.82610 0.86907 0.91018 0.15680 0.15988 0.18022 1.17441 0.81403 0.75525 0.56351 0.83263 0.88447 0.88860 0.19540 0.21790 0.04383 1.17442 0.81416 0.75565 0.51923 0.83340 0.88015 0.89054 0.19491 0.16369 0.00067 1.17442 0.81415 0.75577 0.51995 0.82205 0.87192 0.90958 0.11841 0.10874 0.13442 1.17443 0.81417 0.75651 0.52983 0.82846 0.86336 0.90716 0.17645 0.06055 0.12417 0.51000 0.22878 0.50666 0.23190 0.51231 0.25438 0.47755 0.15888 0.50864 0.26848 0.51021 0.27726 0.50643 0.22522 0.47257 0.16147 0.50528 0.23022 0.50931 0.26690 0.50810 0.25139 0.51550 0.26738 0.51596 0.25169 0.51128 0.21475 0.51627 0.25910 0.51612 0.25868 0.51615 0.25725 0.48601 0.17239 0.49170 0.18550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285948 -0.298274 -0.320272 -0.296376 -0.360532 -0.389936 -0.611991 -0.167467 0.193188 -0.374264 -0.684058 -0.507143 0.304443 -0.475629 0.469110 0.273840 -0.389656 -0.370028 -0.226821 -0.229406 -0.235093 0.261214 0.261439 0.233315 0.363577 0.222875 0.212522 0.268343 0.365959 0.264501 0.223781 0.240512 0.217129 0.232358 0.273972 0.224627 0.225193 0.226593 0.341600 0.322805 0.00000 2.65347069e+00 -7.60628740e-01 1.21715317e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7444 -1.9333 3.0937 7.6679 -60.3415 -131.2883 -116.2565 -5.6215 14.6743 -2.8098 42.2873 -28.6596 -13.6277 -5.6215 14.6743 -2.8098 429.2809 -15.7472 30.8295 -18.6707 -121.3569 140.7523 5.2294 8.9783 13.8041 -17.2209 -10071.2157 -781.6715 -1135.1232 -294.2779 860.1121 -59.7010 -75.5125 12.6210 -64.7220 -2355.6829 -1987.3672 -314.2704 -46.7428 5.0452 -8.5337 0 -1008.8412878 9.25E-9 3.721E-5 31.4395693,-21.3076925,-10.1318768,-4.1794282,10.9099938,-2.0890123 C01 [X(C14H19N3O4)] 2.6534707 -0.7606287 1.2171532 @ 0.000024890 -0.000084785 -0.000007062 0.000009328 -0.000151289 -0.000034063 0.000040786 0.000043288 0.000044527 0.000081578 0.000038307 0.000037578 0.000095065 0.000063568 -0.000008022 0.000056932 -0.000035042 -0.000076076 -0.000046717 0.000005512 -0.000032071 -0.000011669 0.000061166 0.000102032 -0.000134039 0.000068819 -0.000021865 0.000010820 -0.000021157 -0.000064222 -0.000029227 0.000059357 0.000077520 -0.000047837 -0.000028712 0.000022376 -0.000071045 0.000028762 -0.000036735 0.000005521 0.000063988 -0.000007714 -0.000035346 -0.000014529 -0.000004980 0.000001883 -0.000021535 0.000045374 0.000013232 -0.000002977 0.000025575 -0.000000232 0.000003253 -0.000008155 0.000002342 0.000003870 -0.000003849 0.000006580 0.000010512 0.000004274 0.000003722 0.000001585 -0.000001103 0.000001108 -0.000060505 -0.000032442 -0.000017891 0.000037462 0.000000617 -0.000009309 -0.000015850 -0.000008812 -0.000012946 -0.000014534 -0.000022228 0.000022899 -0.000035372 -0.000000077 0.000006145 -0.000028178 0.000002284 -0.000014015 0.000003268 -0.000016687 0.000006992 0.000031001 -0.000003082 0.000015194 -0.000016466 -0.000015789 0.000033763 0.000024807 0.000003206 -0.000002933 0.000004061 0.000012004 0.000003186 0.000012286 0.000015495 -0.000007453 -0.000001794 -0.000023015 -0.000005566 -0.000003330 0.000010619 -0.000006882 -0.000008552 -0.000007073 -0.000001618 -0.000000118 0.000009897 -0.000004933 -0.000014323 0.000009026 0.000014681 0.000030466 0.000027639 0.000003011 -0.000036289 -0.000014922 274.16749999999985 AuxInfo=1/0/N:11,21,19,20,17,18,12,10,14,8,15,16,9,13,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s5s8;s5;s8;s10;s1s3s6;s1;s14;s4s7s12;s15;s15;s17;s18;s19s20;s8;s10;s10;s5;s11;s11;s11;s6;s12;s12;s14;s14;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294913 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:11,21,19,20,17,18,12,10,14,8,15,16,9,13,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s5s8;s5;s8;s10;s1s3s6;s1;s14;s4s7s12;s15;s15;s17;s18;s19s20;s8;s10;s10;s5;s11;s11;s11;s6;s12;s12;s14;s14;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6419.inp" -scrdir="/scratch/" chk=000294913-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294913 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000051 0.076302 0.027318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.132864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.1366931122 248 580 248 78 78 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:11,21,19,20,17,18,12,10,14,8,15,16,9,13,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s5s8;s5;s8;s10;s1s3s6;s1;s14;s4s7s12;s15;s15;s17;s18;s19s20;s8;s10;s10;s5;s11;s11;s11;s6;s12;s12;s14;s14;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.538807 0.000000 2.367517 4.921782 0.000000 8.273150 5.053610 7.090162 0.000000 5.906363 2.331047 5.304356 2.790902 0.000000 2.271916 2.646228 2.344908 6.032880 3.662861 0.000000 10.030723 6.278012 9.099595 2.312947 4.386905 7.766607 0.000000 3.670151 2.466570 2.897700 4.603517 2.466588 1.464218 6.441957 0.000000 4.621651 1.275053 4.362308 4.056827 1.371320 2.408775 5.602803 1.548955 0.000000 7.085723 2.875358 6.720301 2.879756 1.468481 4.900558 3.780684 3.863524 2.493905 0.000000 4.413119 3.505855 3.264614 4.402069 3.075419 2.505923 6.103345 1.553016 2.565628 4.422748 0.000000 8.122063 3.964613 7.634752 2.470251 2.498231 5.890123 2.473135 4.760957 3.555933 1.546811 4.848877 0.000000 1.411727 3.991151 1.264855 7.037499 4.870713 1.366510 8.901381 2.478318 3.710312 6.182475 3.177547 7.166233 0.000000 1.498613 6.029478 2.781102 9.494398 7.268357 3.644594 11.338250 4.927380 6.034545 8.507764 5.490958 9.532994 2.457896 0.000000 2.496111 6.787517 3.445917 10.078201 8.010439 4.396246 11.811099 5.608753 6.778738 9.269102 5.795706 10.117723 3.274182 1.514759 0.000000 8.733684 5.021061 7.831851 1.273066 3.020763 6.462643 1.380136 5.130677 4.273184 2.559553 4.952037 1.536344 7.604831 10.048305 10.596050 0.000000 3.374064 7.457455 4.782388 11.112603 8.939100 5.336244 12.705777 6.638195 7.644743 10.099787 6.819254 10.913808 4.403116 2.545976 1.417827 11.518327 0.000000 3.326664 7.209140 3.317257 9.833986 8.087276 4.703803 11.583566 5.645690 6.980523 9.428412 5.491054 10.136931 3.563550 2.546898 1.419529 10.432291 2.446360 0.000000 4.612439 8.416765 5.738015 11.846720 9.831817 6.347461 13.335544 7.546252 8.573954 10.991139 7.476595 11.662126 5.471171 3.847025 2.459095 12.223245 1.413000 2.828444 0.000000 4.575549 8.195850 4.585815 10.654518 9.062328 5.823550 12.269232 6.687524 7.985420 10.375849 6.286218 10.936787 4.818663 3.845086 2.456450 11.203850 2.822725 1.412411 2.447800 0.000000 5.106604 8.755800 5.658951 11.635855 9.890081 6.560452 13.130934 7.569969 8.730023 11.121091 7.240621 11.674714 5.645788 4.355769 2.841011 12.077756 2.447869 2.451329 1.414319 1.415188 0.000000 4.004188 3.208662 2.772606 4.555245 2.710830 2.108264 6.633062 1.108649 2.182870 4.138112 2.171764 5.141943 2.713511 5.094336 5.929072 5.299326 7.089925 5.914197 8.064795 7.051117 8.049696 0.000000 6.873274 2.390365 6.885631 3.958190 2.081417 4.825535 4.617095 4.075807 2.541459 1.103031 4.801676 2.187672 6.162831 8.344852 9.122991 3.511639 9.831961 9.429677 10.747670 10.379337 11.004320 4.508218 0.000000 7.671084 3.633920 7.208426 2.991544 2.112440 5.537983 3.952904 4.480623 3.214874 1.106419 5.171418 2.183055 6.747897 9.054306 9.933384 2.815079 10.823130 10.112688 11.785074 11.134447 11.931404 4.507101 1.792414 0.000000 6.264179 3.256277 5.264337 2.090108 1.027256 4.028520 4.073736 2.631078 2.105981 2.115622 2.917161 2.760799 5.073717 7.522832 8.222199 2.717183 9.253636 8.138900 10.103989 9.092005 10.032135 2.607484 2.982882 2.499623 0.000000 4.579006 3.435175 3.898800 4.791612 3.415619 2.791685 6.141662 2.197579 2.798931 4.558968 1.103956 4.796117 3.573415 5.712356 5.833956 5.087654 6.675073 5.573231 7.214463 6.206645 7.003567 3.094864 4.781757 5.468607 3.467180 0.000000 5.454932 3.981917 4.091954 3.477990 2.848279 3.461956 5.238240 2.210015 2.863640 4.120603 1.105261 4.338033 4.161104 6.508838 6.835317 4.145206 7.894384 6.439274 8.519347 7.189332 8.202535 2.504998 4.727678 4.791983 2.370756 1.796800 0.000000 4.173294 4.396423 2.639279 5.231134 4.080024 2.738506 7.014805 2.175871 3.508919 5.475270 1.102535 5.918948 2.904228 4.998577 5.173245 5.904119 6.292319 4.671377 6.887999 5.444356 6.517870 2.505457 5.861449 6.158924 3.821676 1.796095 1.789245 0.000000 2.422080 2.131474 3.256937 6.381448 3.788564 1.027342 7.921052 2.127671 2.422165 4.800717 3.198295 5.832045 2.094856 3.916478 4.678097 6.631994 5.391360 5.208816 6.429719 6.275478 6.821545 2.884633 4.496546 5.485324 4.382165 3.210673 4.123792 3.605185 0.000000 7.801603 3.780526 7.425057 3.024837 2.745106 5.622148 2.911946 4.596664 3.478341 2.176636 4.471339 1.107668 6.901490 9.210258 9.653123 2.158007 10.368343 9.644732 11.021234 10.341669 11.010401 5.185027 2.511794 3.092148 3.081830 4.186204 4.065991 5.547163 5.522133 0.000000 8.994590 4.636297 8.651662 3.298699 3.443332 6.805574 2.621181 5.759384 4.441744 2.182805 5.923486 1.106913 8.116642 10.437429 11.048367 2.183351 11.784873 11.132815 12.541860 11.929633 12.612022 6.142316 2.505538 2.526991 3.785361 5.810612 5.442405 7.003617 6.639508 1.782606 0.000000 2.116747 6.365930 2.385677 9.364120 7.300738 3.858367 11.343872 4.939823 6.179467 8.612216 5.502824 9.668001 2.534958 1.103933 2.176866 10.042298 3.405457 2.723393 4.589813 4.106571 4.870372 4.873229 8.568805 9.066791 7.429516 5.919992 6.424835 4.901768 4.344903 9.435014 10.613069 0.000000 2.050272 6.419059 3.740582 10.237492 7.862164 4.289845 12.054578 5.651999 6.591381 9.011019 6.383407 10.121567 3.265558 1.101729 2.177508 10.741901 2.682488 3.440813 4.081389 4.613466 4.871210 5.813546 8.743832 9.516409 8.209206 6.570664 7.407584 5.989728 4.355444 9.827842 10.965141 1.812642 0.000000 3.458168 7.441907 5.279449 11.472206 9.126911 5.535038 13.034872 6.933905 7.786766 10.200789 7.313365 11.097622 4.709631 2.747830 2.178168 11.819038 1.097131 3.440003 2.178693 3.919853 3.441740 7.399386 9.829304 10.896285 9.541377 7.153179 8.409424 6.909055 5.415768 10.581117 11.907326 3.721197 2.453147 0.000000 3.360172 6.978174 2.593769 9.156632 7.571867 4.384149 11.011425 5.126435 6.571622 8.973156 4.932308 9.687873 3.193806 2.737628 2.172153 9.854858 3.434396 1.095841 3.924161 2.186536 3.449104 5.240224 9.087448 9.594060 7.511052 5.203041 5.792452 4.010984 5.072451 9.273380 10.721580 2.524848 3.766667 4.337925 0.000000 5.433581 9.080805 6.761387 12.711269 10.634355 7.185464 14.109851 8.424236 9.350139 11.725367 8.378044 12.377899 6.396084 4.723344 3.450313 13.017560 2.178683 3.924342 1.095902 3.441857 2.180177 8.999582 11.407438 12.545473 10.967899 8.031227 9.431562 7.854084 7.151861 11.696928 13.211740 5.535530 4.775849 2.508380 5.020048 0.000000 5.379034 8.715565 4.959795 10.674572 9.342651 6.349725 12.272367 7.019419 8.374517 10.684329 6.411126 11.140771 5.384847 4.721624 3.447698 11.271972 3.918656 2.176253 3.441192 1.095933 2.180104 7.334385 10.785659 11.442364 9.263311 6.362701 7.201080 5.483817 6.905322 10.537953 12.163904 4.815486 5.571183 5.015784 2.518837 4.348009 0.000000 6.168908 9.633474 6.641964 12.360474 10.729922 7.517643 13.764813 8.461976 9.603276 11.941077 8.001472 12.399013 6.660204 5.451862 3.937104 12.774105 3.441629 3.444455 2.180711 2.182144 1.096095 8.975538 11.834152 12.788818 10.850123 7.692571 8.918791 7.271413 7.769992 11.678866 13.329910 5.946118 5.947174 4.347717 4.356518 2.512252 2.512781 0.000000 10.574942 7.062862 9.445312 2.536708 5.032946 8.323615 1.020477 6.939528 6.269533 4.601895 6.481130 3.411004 9.374403 11.819516 12.263423 2.072143 13.216994 11.935621 13.815152 12.592887 13.521708 7.030883 5.517406 4.684636 4.540561 6.602868 5.514884 7.294351 8.579247 3.822076 3.624666 11.752183 12.586633 13.608183 11.300979 14.627000 12.515390 14.131566 0.000000 10.536722 6.570166 9.784039 3.236970 4.923752 8.287149 1.018461 7.043293 6.067703 4.099253 6.735078 2.645526 9.485194 11.890884 12.339915 2.107222 13.154475 12.168080 13.761262 12.819913 13.603898 7.337958 4.752252 4.322005 4.786616 6.638869 5.954840 7.695087 8.332394 2.965011 2.416182 11.973514 12.569155 13.440493 11.662497 14.481619 12.856562 14.215124 1.758633 0.000000 C14H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:11,21,19,20,17,18,12,10,14,8,15,16,9,13,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s5s8;s5;s8;s10;s1s3s6;s1;s14;s4s7s12;s15;s15;s17;s18;s19s20;s8;s10;s10;s5;s11;s11;s11;s6;s12;s12;s14;s14;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7732703 0.0909073 0.0877079 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= 13530 NPrTT= 69133 LenC2= 10540 LenP2D= 32717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.10D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1008.37121157520 -1008.15406209575 0.217149479447 -1008.67000925194 -0.515947156185 -1008.73037754205 -0.060368290109 -1008.82746390860 -0.097086366557 -1008.83994669008 -0.012482781471 -1008.84098036879 -0.001033678715 -1008.84109297728 -0.000112608494 -1008.84111943628 -0.000026458996 -1008.84126508190 -0.000145645618 -1008.84126613170 -0.000001049801 -1008.84126566332 0.000000468376 -1008.84126671399 -0.000001050665 -1008.84126676438 -0.000000050395 -1008.84126676722 -0.000000002835 -1008.84126676733 -0.000000000114 -1008.84126676738 -0.000000000049 -1008.84126676738 0.000000000001 -1008.84126677 18 1.004027384835e+03 -5.501723088857e+03 1.916717744142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.61D+02 6.19D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 9.09D+01 2.38D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.43D-01 4.88D-02. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.54D-04 9.34D-04. 81 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.84D-08 9.56D-06. 5 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.44D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 6.22D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.717 1.899 168.018 -15.337 -11.223 146.926 322.683 6.220 313.679 -38.631 -50.351 302.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.500S 2018-04-17T01:09:10.000+02:00 -18.78125 -18.75951 -18.73807 -18.72938 -14.04797 -14.02558 -14.01148 -10.03223 -10.02771 -10.00336 -9.95139 -9.94737 -9.94290 -9.93432 -9.90717 -9.90182 -9.90117 -9.90061 -9.89961 -9.89550 -9.88730 -0.98647 -0.97071 -0.95052 -0.90604 -0.85360 -0.84850 -0.84106 -0.77040 -0.72758 -0.70224 -0.68425 -0.66735 -0.62591 -0.62121 -0.58537 -0.55582 -0.54499 -0.54005 -0.52454 -0.51569 -0.51095 -0.48901 -0.46248 -0.45179 -0.44963 -0.43106 -0.42897 -0.40846 -0.40608 -0.39923 -0.39249 -0.38868 -0.37858 -0.37370 -0.36935 -0.36680 -0.35851 -0.35270 -0.34753 -0.34483 -0.33622 -0.33271 -0.32032 -0.31762 -0.31088 -0.30164 -0.29699 -0.28335 -0.25588 -0.23302 -0.23134 -0.22275 -0.21986 -0.21947 -0.21489 -0.20788 -0.20495 -0.04940 -0.03975 -0.03115 -0.02578 0.00908 0.03208 0.06615 0.07305 0.07746 0.08540 0.10244 0.10463 0.10737 0.11117 0.11207 0.11860 0.13087 0.13565 0.13650 0.14385 0.14448 0.15244 0.15729 0.16103 0.16381 0.16520 0.16932 0.17521 0.18260 0.18724 0.19105 0.19410 0.19782 0.20250 0.22268 0.23075 0.23467 0.24151 0.24484 0.25044 0.26071 0.26898 0.27985 0.28365 0.28733 0.29267 0.29989 0.30912 0.31826 0.32775 0.33020 0.33706 0.34312 0.34682 0.35355 0.35677 0.35685 0.36375 0.36907 0.37268 0.37741 0.38273 0.38654 0.39087 0.40064 0.40505 0.40894 0.41414 0.42147 0.42813 0.43604 0.43719 0.45161 0.45931 0.46832 0.47458 0.47822 0.49593 0.49983 0.50858 0.51376 0.52511 0.52776 0.54153 0.57625 0.59232 0.60826 0.61406 0.61798 0.62714 0.63287 0.64370 0.65538 0.67117 0.69020 0.69550 0.73022 0.73720 0.75990 0.77002 0.78048 0.78275 0.79999 0.81747 0.82994 0.83342 0.85641 0.86416 0.87976 0.88969 0.89127 0.90279 0.91360 0.92975 0.93095 0.94539 0.96410 0.98282 0.99355 0.99857 1.00750 1.02903 1.03765 1.04239 1.05684 1.08334 1.10077 1.11658 1.12410 1.13191 1.15045 1.15821 1.17292 1.19022 1.19869 1.22296 1.26653 1.26966 1.30112 1.31999 1.33562 1.39059 1.44558 1.49463 1.49910 1.66613 1.67722 1.70703 1.76375 22.30697 22.37563 22.38367 22.43490 22.53008 22.53430 22.56017 22.60314 22.60561 22.61984 22.63287 22.66181 22.67990 22.78236 31.42561 31.49460 31.51464 41.52731 41.54116 41.54796 41.56430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285973 -0.298231 -0.320330 -0.296358 -0.360508 -0.390030 -0.611970 -0.167333 0.193069 -0.374282 -0.684142 -0.507017 0.304499 -0.475413 0.469098 0.273760 -0.389611 -0.370080 -0.226812 -0.229407 -0.235107 0.261192 0.261465 0.233302 0.363592 0.222880 0.212537 0.268351 0.365971 0.264459 0.223759 0.240442 0.217092 0.232360 0.273975 0.224617 0.225177 0.226597 0.341602 0.322811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C C C C C C C C -0.285973 -0.298231 -0.320330 -0.296358 0.003084 -0.024059 0.052443 0.093859 0.193069 0.120484 0.019627 -0.018800 0.304499 -0.017880 0.469098 0.273760 -0.157251 -0.096105 -0.002195 -0.004230 -0.008510 0.00000 2.66513927e+00 8.65140877e-01 1.11749240e+00 2.34716812e+02 1.89912613e+00 1.68018472e+02 -1.53368604e+01 -1.12228052e+01 1.46926170e+02 -12.9887 -6.2427 -3.9295 -0.0002 0.0004 0.0005 7.9886 20.3425 22.6899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.9753 20.1981 22.6559 29.9488 36.0620 50.3560 65.4510 86.4482 89.2737 104.1630 112.6615 156.7763 183.1328 225.0725 233.9066 243.5857 263.7339 289.5805 300.7913 317.0980 350.8111 404.3563 405.4226 412.7724 460.7671 483.1670 492.3142 538.6551 557.2789 593.8312 608.7198 612.7851 617.7880 662.5283 674.6362 688.8660 701.0048 706.0609 722.1923 744.7270 757.9119 776.9435 815.2763 827.4491 858.6992 875.6595 885.6878 922.3064 934.9791 969.3146 981.4930 988.9904 994.8818 999.2658 1001.0046 1027.2709 1040.9796 1055.0484 1058.0252 1089.9011 1090.7650 1098.8304 1168.4088 1172.1400 1188.3273 1193.3310 1202.9037 1214.7945 1221.3194 1241.0103 1252.0917 1288.4777 1299.6951 1330.1867 1331.5732 1351.5146 1355.7331 1384.6553 1385.3561 1389.1009 1432.3213 1441.7411 1453.4276 1461.4429 1466.2241 1472.8800 1483.2627 1484.4361 1501.8177 1590.7260 1594.3953 1610.7163 1614.5751 1637.5958 1650.5367 2986.9734 2989.0185 2989.9744 3002.5193 3031.5480 3050.7461 3085.7268 3089.4504 3104.3958 3106.4808 3118.2412 3125.9307 3138.7506 3150.1095 3163.1889 3466.4171 3474.8779 3515.9969 3670.8310 4.8359 4.3293 5.1857 4.4065 5.6492 5.0493 6.9138 4.1061 4.9230 5.9620 4.4678 5.5289 5.3002 1.9994 5.3253 1.6630 3.3239 3.3361 4.0523 5.5315 2.5338 2.9138 3.1180 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