Gaussian 09 GINC-KIMIK2032 CBGUSER 000297273 EM64L-G09RevD.01 21-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 256.1720999999999 0 1 AuxInfo=1/0/N:14,15,6,7,20,17,16,13,19,12,8,10,9,11,18,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38OO1O1NNCCC3C3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s5s8;s8;s2s4;s1s11;s8;s6;s7;s9;s10;s1s3s10;s5s13;s16s17;s6;s6;s7;s7;s12;s12;s13;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7277.inp" -scrdir="/scratch/" chk=000297273.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297273 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 20 12 18 11 18 6 7 11 9 19 28 14 21 22 15 23 24 9 10 13 16 17 18 12 25 26 19 27 29 30 31 32 33 34 20 35 20 36 37 38 1.4407 1.3953 1.2191 1.2075 1.4904 1.4827 1.3965 1.407 1.4091 1.0 1.5271 1.1191 1.111 1.5288 1.1133 1.1149 1.4392 1.4112 1.4364 1.4076 1.3897 1.4783 1.5294 1.109 1.1059 1.3842 1.0747 1.0946 1.0995 1.096 1.0976 1.0964 1.0961 1.3851 1.0862 1.417 1.0958 1.0769 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 9 9 19 4 4 4 14 14 21 4 4 4 15 15 23 9 9 10 5 5 8 8 8 17 2 2 4 1 1 1 11 11 25 8 8 19 6 6 6 29 29 30 7 7 7 32 32 33 9 9 20 10 10 20 1 1 3 5 5 13 16 16 17 1 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 7 11 11 19 28 28 14 21 22 21 22 22 15 23 24 23 24 24 10 13 13 8 16 16 17 18 18 4 12 12 11 25 26 25 26 26 19 27 27 29 30 31 30 31 31 32 33 34 33 34 34 20 35 35 20 36 36 3 10 10 13 37 37 17 38 38 117.1241 117.2782 118.9387 123.782 108.3225 125.648 126.0269 111.5314 108.3054 109.0001 109.7246 110.9307 107.2166 111.7979 109.9198 108.8635 110.5365 109.8646 105.6623 118.3921 107.2924 134.3155 107.205 130.6909 122.1034 119.371 119.7642 120.857 120.7615 122.527 116.7099 107.0414 110.4673 103.1777 112.2746 112.5002 110.9212 107.58 124.6988 127.7113 112.4923 111.0586 110.8886 107.1879 107.791 107.1812 111.5661 112.2354 111.0859 106.6564 107.4724 107.5622 117.5187 120.9235 121.5576 121.0361 119.4464 119.5168 120.6138 108.4395 130.9195 109.5996 121.2786 129.1218 121.5755 119.9798 118.4447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 19 19 28 28 9 9 28 28 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 8 8 18 18 8 8 17 17 2 2 2 4 4 4 8 8 27 27 9 9 35 35 10 10 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 12 12 12 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 9 9 9 9 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 20 20 11 25 26 3 10 14 21 22 14 21 22 15 23 24 15 23 24 2 12 2 12 8 16 8 16 13 37 13 37 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 5 16 17 18 17 18 19 27 19 27 20 35 20 35 20 36 20 36 1 3 1 3 1 25 26 1 25 26 5 37 5 37 17 38 17 38 16 38 16 38 92.9637 -29.5548 -148.1644 12.1341 -169.5649 80.5581 -158.5994 -42.2631 -99.8044 21.0382 137.3744 95.9151 -140.9378 -25.644 -83.7033 39.4439 154.7376 -0.4339 -179.9796 179.1786 -0.3672 -0.238 179.4362 -179.6728 0.0013 0.1803 -179.7467 179.6125 -0.3145 -61.1094 59.0331 178.0945 178.8809 -60.9766 58.0848 60.6009 -179.2567 -60.1952 -59.0164 60.6236 -178.9117 178.1867 -62.1732 58.2915 61.9633 -178.3967 -57.932 -179.8041 0.4876 0.2083 -179.5 -0.6552 -179.6492 179.3283 0.3343 -0.1002 178.8279 179.915 -1.1569 -179.6398 0.1852 -0.0072 179.8178 0.3671 -179.3217 179.3498 -0.339 -145.5277 32.5372 35.4936 -146.4415 -3.5225 117.862 -116.1695 176.0145 -62.601 63.3675 -0.0471 179.8725 -178.9331 0.9865 -0.3043 179.6603 179.8719 -0.1635 0.1303 -179.8348 179.8188 -0.1463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10295 LenP2D= 32601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.52D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00384 0.00394 0.00410 0.00537 0.00653 0.00866 0.01121 0.01565 0.01685 0.01700 0.01738 0.01746 0.01778 0.01787 0.01899 0.02004 0.02019 0.02026 0.02084 0.02123 0.02169 0.02330 0.03602 0.04062 0.04146 0.05307 0.05379 0.05523 0.05536 0.05591 0.05694 0.06056 0.06373 0.07184 0.09371 0.09539 0.11549 0.12738 0.12978 0.14020 0.15252 0.15716 0.15921 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16014 0.16134 0.21740 0.22006 0.22081 0.22259 0.22523 0.22865 0.23560 0.24183 0.24479 0.24936 0.24951 0.24998 0.25102 0.25293 0.25438 0.29417 0.29537 0.29814 0.30356 0.31709 0.32133 0.32465 0.32496 0.32797 0.33082 0.33389 0.33752 0.33979 0.34083 0.34116 0.34133 0.34173 0.34270 0.34423 0.34567 0.34841 0.35231 0.35319 0.36407 0.36797 0.37349 0.40760 0.41409 0.41685 0.42603 0.42994 0.43662 0.45112 0.46491 0.46996 0.47316 0.47937 0.50696 0.80910 0.98357 RFO step: Lambda=-1.31565762D-07. 1 2 0.00092288 0.00000046 0.00000109 0.00000106 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 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 2.76169 2.67366 2.39362 2.37486 2.80480 2.79626 2.62466 2.64605 2.64866 1.92235 2.91620 2.08446 2.09124 2.92166 2.08583 2.09155 2.72674 2.70250 2.73054 2.66405 2.67615 2.79829 2.92747 2.09277 2.08226 2.63583 2.05252 2.08986 2.08448 2.08927 2.08736 2.08746 2.08930 2.66844 2.07114 2.68144 2.06479 2.05752 2.06943 2.01256 2.05229 2.06120 2.16965 1.90408 2.18702 2.19207 1.96226 1.87511 1.88710 1.91289 1.93350 1.89072 1.97722 1.91522 1.88078 1.92114 1.91380 1.85101 2.06741 1.87130 2.34447 1.86966 2.27103 2.14249 2.07180 2.09074 2.12063 2.13944 2.11773 2.02593 1.91941 1.91182 1.83641 1.91364 1.95529 1.92579 1.86906 2.19597 2.21811 1.94850 1.92055 1.92486 1.89381 1.88433 1.89035 1.93677 1.94035 1.92827 1.88103 1.88577 1.88975 2.05076 2.12388 2.10854 2.11889 2.06856 2.09570 2.12432 1.95352 2.20469 1.91066 2.11083 2.26169 2.11500 2.08508 2.08309 1.49499 -0.60928 -2.67933 0.14563 -3.03269 1.53855 -2.63863 -0.60147 -1.59207 0.51394 2.55110 1.48339 -2.64500 -0.63698 -1.66993 0.48487 2.49289 -0.00720 3.12093 -3.13701 -0.00888 -0.00160 3.13882 -3.13785 0.00257 0.00074 -3.13712 3.13697 -0.00088 -1.02975 1.07416 -3.12462 -3.11388 -1.00997 1.07444 1.08388 -3.09539 -1.01098 -1.01062 1.08267 -3.10190 3.12102 -1.06888 1.02974 1.09110 -3.09879 -1.00017 -3.14147 0.00119 0.00183 -3.13869 -0.00558 3.14091 3.13373 -0.00297 -0.00139 3.13108 -3.14088 -0.00841 -3.13758 0.00013 0.00268 3.14039 0.00624 -3.12602 -3.14033 0.01060 -3.05720 0.04562 0.08942 -3.09095 -0.19879 1.90438 -2.23453 2.95608 -1.22393 0.92035 0.00043 3.13786 -3.13190 0.00554 -0.00213 3.13459 -3.13988 -0.00316 -0.00235 -3.13907 3.12977 -0.00695 -0.00002 0.00009 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 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 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 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 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00011 -0.00007 -0.00002 -0.00004 0.00006 0.00000 0.00003 0.00004 0.00002 -0.00005 -0.00002 -0.00004 -0.00011 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00001 0.00007 -0.00002 0.00001 0.00002 -0.00006 0.00008 0.00001 0.00004 0.00001 0.00003 0.00003 -0.00002 0.00005 0.00003 0.00004 0.00004 0.00002 0.00001 0.00008 0.00005 -0.00001 -0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00006 0.00003 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00006 -0.00016 0.00012 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00008 0.00007 0.00003 -0.00011 0.00003 -0.00003 0.00003 0.00013 -0.00007 0.00000 -0.00005 0.00005 0.00002 0.00006 0.00003 -0.00006 0.00001 -0.00007 0.00010 -0.00004 -0.00003 0.00001 -0.00005 0.00002 -0.00002 -0.00003 0.00005 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-0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00007 0.00000 0.00005 -0.00004 -0.00005 -0.00002 0.00006 -0.00007 0.00000 0.00008 -0.00002 0.00005 -0.00003 -0.00005 -0.00006 0.00001 0.00006 0.00003 0.00002 -0.00014 0.00009 0.00005 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00008 -0.00014 0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00091 0.00103 0.00091 -0.00017 -0.00011 0.00085 0.00091 0.00087 0.00095 0.00101 0.00097 0.00070 0.00088 0.00080 0.00060 0.00077 0.00070 0.00002 0.00012 0.00012 0.00023 0.00023 -0.00027 0.00076 0.00026 0.00081 0.00006 0.00028 -0.00048 -0.00046 -0.00046 -0.00046 -0.00055 -0.00055 -0.00055 -0.00050 -0.00050 -0.00050 0.00025 0.00021 0.00025 0.00013 0.00009 0.00013 0.00023 0.00019 0.00023 -0.00048 -0.00003 -0.00114 -0.00069 0.00002 -0.00025 0.00090 0.00063 0.00163 0.00095 0.00081 0.00014 0.00065 0.00033 0.00008 -0.00024 -0.00008 -0.00016 0.00020 0.00011 -0.00013 -0.00006 -0.00040 -0.00034 -0.00018 -0.00028 -0.00022 -0.00028 -0.00038 -0.00032 -0.00151 -0.00067 -0.00083 0.00001 -0.00014 -0.00014 0.00018 0.00018 0.00014 0.00014 0.00023 0.00023 2.76164 2.67384 2.39359 2.37477 2.80484 2.79626 2.62473 2.64601 2.64867 1.92235 2.91623 2.08445 2.09126 2.92170 2.08582 2.09156 2.72671 2.70252 2.73059 2.66410 2.67610 2.79828 2.92753 2.09276 2.08224 2.63585 2.05250 2.08986 2.08446 2.08926 2.08736 2.08745 2.08931 2.66840 2.07114 2.68149 2.06479 2.05752 2.06943 2.01251 2.05232 2.06106 2.16975 1.90409 2.18704 2.19203 1.96223 1.87518 1.88708 1.91292 1.93351 1.89066 1.97728 1.91523 1.88080 1.92124 1.91368 1.85094 2.06739 1.87130 2.34449 1.86968 2.27102 2.14248 2.07185 2.09076 2.12057 2.13944 2.11778 2.02589 1.91936 1.91180 1.83647 1.91357 1.95529 1.92587 1.86904 2.19601 2.21809 1.94845 1.92049 1.92487 1.89387 1.88435 1.89037 1.93663 1.94044 1.92832 1.88102 1.88582 1.88971 2.05077 2.12387 2.10854 2.11886 2.06863 2.09566 2.12441 1.95337 2.20475 1.91066 2.11079 2.26173 2.11500 2.08512 2.08305 1.49590 -0.60825 -2.67842 0.14546 -3.03280 1.53939 -2.63771 -0.60059 -1.59112 0.51496 2.55207 1.48409 -2.64412 -0.63618 -1.66933 0.48564 2.49359 -0.00718 3.12105 -3.13689 -0.00865 -0.00137 3.13855 -3.13709 0.00283 0.00155 -3.13706 3.13725 -0.00136 -1.03021 1.07370 -3.12508 -3.11443 -1.01052 1.07389 1.08338 -3.09589 -1.01148 -1.01037 1.08288 -3.10165 3.12115 -1.06879 1.02987 1.09134 -3.09860 -0.99994 3.14124 0.00116 0.00069 -3.13938 -0.00556 3.14066 3.13463 -0.00234 0.00023 3.13204 -3.14007 -0.00827 -3.13693 0.00046 0.00276 3.14015 0.00617 -3.12618 -3.14013 0.01071 -3.05733 0.04555 0.08902 -3.09129 -0.19897 1.90411 -2.23475 2.95580 -1.22431 0.92003 -0.00108 3.13720 -3.13272 0.00555 -0.00227 3.13445 -3.13970 -0.00298 -0.00221 -3.13893 3.13000 -0.00672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.004733 0.000923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.334248e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 20 12 18 11 18 6 7 11 9 19 28 14 21 22 15 23 24 9 10 13 16 17 18 12 25 26 19 27 29 30 31 32 33 34 20 35 20 36 37 38 1.4614 1.4148 1.2666 1.2567 1.4842 1.4797 1.3889 1.4002 1.4016 1.0173 1.5432 1.103 1.1066 1.5461 1.1038 1.1068 1.4429 1.4301 1.4449 1.4098 1.4162 1.4808 1.5492 1.1074 1.1019 1.3948 1.0861 1.1059 1.1031 1.1056 1.1046 1.1046 1.1056 1.4121 1.096 1.419 1.0926 1.0888 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 9 9 19 4 4 4 14 14 21 4 4 4 15 15 23 9 9 10 5 5 8 8 8 17 2 2 4 1 1 1 11 11 25 8 8 19 6 6 6 29 29 30 7 7 7 32 32 33 9 9 20 10 10 20 1 1 3 5 5 13 16 16 17 1 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 7 11 11 19 28 28 14 21 22 21 22 22 15 23 24 23 24 24 10 13 13 8 16 16 17 18 18 4 12 12 11 25 26 25 26 26 19 27 27 29 30 31 30 31 31 32 33 34 33 34 34 20 35 35 20 36 36 3 10 10 13 37 37 17 38 38 115.3114 117.5874 118.0978 124.3115 109.0959 125.307 125.5963 112.4291 107.4358 108.1226 109.6005 110.7816 108.3305 113.2865 109.7343 107.7607 110.0732 109.6525 106.0551 118.4539 107.2178 134.3282 107.1238 130.1207 122.7555 118.7056 119.7906 121.5032 122.5811 121.3368 116.0775 109.9742 109.5392 105.2184 109.6436 112.03 110.3395 107.0895 125.8196 127.0886 111.6408 110.0392 110.2863 108.5075 107.964 108.3092 110.9688 111.1739 110.4818 107.7748 108.0467 108.2746 117.4997 121.6894 120.8104 121.4034 118.5198 120.0747 121.7148 111.9282 126.3192 109.4729 120.9414 129.5853 121.1809 119.4661 119.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 19 19 28 28 9 9 28 28 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 8 8 18 18 8 8 17 17 2 2 2 4 4 4 8 8 27 27 9 9 35 35 10 10 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 12 12 12 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 9 9 9 9 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 20 11 25 26 3 10 14 21 22 14 21 22 15 23 24 15 23 24 2 12 2 12 8 16 8 16 13 37 13 37 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 5 16 17 18 17 18 19 27 19 27 20 35 20 35 20 36 20 36 1 3 1 3 1 25 26 1 25 26 5 37 5 37 17 38 17 38 16 38 16 85.6567 -34.9092 -153.5142 8.3442 -173.7601 88.1522 -151.1821 -34.4615 -91.2188 29.4469 146.1675 84.992 -151.5473 -36.4962 -95.6798 27.781 142.832 -0.4123 178.8163 -179.7373 -0.5088 -0.0914 179.8412 -179.7854 0.1472 0.0423 -179.7436 179.7352 -0.0507 -59.0005 61.5448 -179.0273 -178.4122 -57.8669 61.5609 62.1018 -177.3529 -57.925 -57.9044 62.0324 -177.7258 178.8211 -61.242 58.9997 62.5156 -177.5476 -57.3058 180.007 0.0682 0.105 -179.8337 -0.3195 179.9607 179.5495 -0.1703 -0.0799 179.3978 -179.9593 -0.4816 -179.77 0.0074 0.1534 179.9309 0.3577 -179.1076 -179.9274 0.6073 -175.1647 2.6135 5.1235 -177.0982 -11.3899 109.113 -128.0289 169.3712 -70.1259 52.7321 0.0247 179.7864 -179.4444 0.3173 -0.1221 179.5987 -179.9016 -0.1808 -0.1345 -179.8556 179.3226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 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8.132092 6.074082 10.071601 1.017265 10.815305 10.962792 3.271524 2.154522 4.555946 8.729703 8.209985 3.261031 10.955687 11.845007 2.907200 4.930868 5.789851 2.158516 4.274996 10.426749 11.845393 10.468628 11.686644 8.229023 8.955571 4.279336 0.000000 6.066509 4.207482 5.843274 2.796994 10.486656 2.205269 3.149097 8.471510 9.799187 7.690962 3.780331 4.873611 8.477301 1.105909 4.379098 10.391154 8.420006 6.370810 9.763403 9.741905 3.107949 2.573845 3.724748 2.507438 4.721561 5.349085 7.755898 11.459999 0.000000 5.284209 3.052449 4.883545 2.790834 9.081750 2.182827 3.822818 7.184028 8.433390 6.511156 3.145128 4.428916 7.199988 1.103058 5.106474 9.036433 7.259789 5.360340 8.413407 8.486181 2.501543 3.104849 4.273698 3.663006 4.411389 5.175436 6.571488 10.018237 1.792825 0.000000 6.652875 4.230940 6.592663 3.466523 10.750195 2.187882 4.289305 8.844934 10.044000 8.077826 4.268317 5.680056 8.946261 1.105591 5.247751 10.531748 8.663310 6.950526 10.144757 9.874917 2.530398 2.526817 5.059961 3.875793 5.797124 6.200994 8.351661 11.667265 1.788733 1.790333 0.000000 5.632722 4.771182 6.931289 2.793537 11.493631 3.107176 2.198350 9.226201 10.394312 7.954518 3.861679 4.411002 9.821157 4.349771 1.104585 10.487578 8.062109 6.768295 11.180873 9.379033 3.684111 2.453363 3.108078 2.551609 4.875704 3.918569 9.404987 12.452728 4.353032 5.123394 4.910871 0.000000 4.379402 4.389470 5.980729 2.827784 10.375504 3.822406 2.200981 8.098499 9.221387 6.767677 3.335206 3.285065 8.802617 5.120348 1.104634 9.249415 6.789562 5.648630 10.149105 8.101917 4.246788 3.640842 2.551239 3.108493 3.852511 2.478704 8.477567 11.322280 5.167801 5.596535 5.913840 1.784741 0.000000 5.708452 5.567408 6.869715 3.474650 11.613704 4.271538 2.192933 9.328646 10.559005 8.092857 4.405492 4.395190 9.836186 5.249167 1.105607 10.735702 8.310242 6.816562 11.219899 9.670601 5.030757 3.841655 2.527005 2.511319 4.570606 3.718556 9.348070 12.594760 4.941662 5.908058 5.998749 1.788613 1.791231 0.000000 6.134965 7.508964 6.291217 9.506603 2.891113 10.284021 10.416736 3.501083 2.193618 3.983942 8.119378 7.576727 4.515078 10.810115 10.966979 1.096002 3.461084 5.464732 4.211929 2.186457 9.750014 11.190520 10.044123 11.316224 7.948918 8.082242 5.568373 2.861319 11.439617 10.045983 11.515189 11.490233 10.244418 11.766699 0.000000 2.363773 4.094656 3.984048 5.654769 5.269001 6.610568 6.426373 3.434023 3.890492 2.162629 4.356863 3.730053 4.786256 7.510292 6.729939 3.451811 1.092638 2.728478 5.692179 2.182019 6.192676 7.344504 6.166889 7.439666 4.467105 3.979048 5.233048 6.019962 8.084302 7.053669 8.317981 7.243926 5.932791 7.538262 4.358749 0.000000 6.820403 7.774833 5.165932 9.437251 2.172387 10.159171 10.230163 3.353485 3.308804 4.752773 8.241960 7.765186 2.250880 9.986057 11.358820 4.646112 5.745284 5.436169 1.088790 5.702866 9.969803 11.232506 9.654866 10.766567 7.470461 8.658193 2.743766 2.555772 10.318707 8.977923 10.719711 12.024683 11.044874 12.028426 5.062947 6.775072 0.000000 4.784404 6.250758 5.855059 8.070103 4.695228 8.888297 8.918762 3.937670 3.409706 3.454755 6.746205 6.203680 5.349175 9.719252 9.186516 2.171299 2.176248 4.702840 5.679329 1.095096 8.321551 9.646972 8.660758 9.920253 6.849369 6.464832 6.181067 5.064690 10.380725 9.158888 10.434359 9.641011 8.343530 9.995901 2.512169 2.503329 6.718464 0.000000 0.7956062 0.1398845 0.1316950 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10277 LenP2D= 32432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.988810314748 -915.912859656047 0.075950658701 -916.266070795956 -0.353211139909 -916.194035110742 0.072035685213 -916.366176456184 -0.172141345442 -916.405507441390 -0.039330985206 -916.406195733288 -0.000688291898 -916.406518797090 -0.000323063802 -916.406548083003 -0.000029285914 -916.406552358215 -0.000004275211 -916.406522231652 0.000030126563 -916.406522080657 0.000000150995 -916.406522656609 -0.000000575952 -916.406522802481 -0.000000145872 -916.406522829280 -0.000000026799 -916.406522831112 -0.000000001832 -916.406522831248 -0.000000000136 -916.406522831266 -0.000000000018 -916.406522831268 -0.000000000002 -916.406522831 19 9.127565439236e+02 -5.135863499803e+03 1.808226999596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27596717e-01 -6.08822288e-01 3.92279298e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003526038 0.003292615 0.017147912 -0.031776047 0.062344172 -0.005029023 0.005274065 -0.032136671 -0.065069593 0.005630287 -0.003640907 -0.001364726 0.022723389 -0.007000261 -0.001662909 -0.006091801 0.005195945 0.008969629 -0.002967387 -0.000166616 -0.006708130 -0.012128880 0.004092848 -0.002648063 -0.004659263 -0.004191862 -0.003657755 0.002648919 -0.011257161 -0.010756655 0.041427789 -0.047082265 -0.000043489 -0.000152861 -0.009259950 0.006274621 0.003422036 0.001111683 0.001678401 -0.002464104 0.002886701 -0.006014282 0.003736150 -0.002414675 0.005099477 -0.016482564 -0.006156022 -0.007166936 0.006890200 0.012877255 0.012790669 -0.009216810 0.028687959 0.052937903 -0.004581419 0.006458386 0.004737357 0.015801874 0.006545806 0.007435521 0.002216044 -0.009952721 -0.002211670 -0.001888774 -0.001490766 -0.000857945 0.002306792 0.002975519 0.002060374 -0.005218665 0.001893226 0.002825790 0.001405327 0.001201875 0.001288345 0.004621389 -0.000950516 -0.004725820 0.003315501 -0.007200954 -0.005491006 -0.014961555 0.004877657 0.001188960 0.004147714 -0.006260338 -0.001231934 -0.003521699 0.000653535 0.000223653 0.004658734 0.004729059 -0.000498561 0.003506619 0.003952845 0.000291425 -0.004553330 -0.000494724 0.001700311 0.002794392 -0.006119197 0.000043761 -0.004889580 0.004204514 0.002277581 -0.000984019 -0.001384796 -0.001586328 -0.006241094 -0.003989992 -0.004218413 -0.000221331 0.003168791 0.001971550 0.065069593 0.013824377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.422118873483 -916.422157304239 -0.000038430755 -916.422155004863 0.000002299375 -916.422157674660 -0.000002669797 -916.422157723604 -0.000000048944 -916.422157735256 -0.000000011652 -916.422157736856 -0.000000001600 -916.422157736916 -0.000000000060 -916.422157736932 -0.000000000015 -916.422157737 9 9.119883855903e+02 -5.110032731640e+03 1.795871872526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.791781 -18.743767 -18.723773 -14.044925 -14.028414 -10.013767 -9.991862 -9.957198 -9.947358 -9.939614 -9.934659 -9.929280 -9.913654 -9.912454 -9.906618 -9.901903 -9.901386 -9.898440 -9.886314 -9.884805 -0.993965 -0.939173 -0.913802 -0.898308 -0.852194 -0.768437 -0.713452 -0.705820 -0.695456 -0.678516 -0.657809 -0.647019 -0.588684 -0.585566 -0.571290 -0.541369 -0.533602 -0.517957 -0.490861 -0.474008 -0.458748 -0.446682 -0.442439 -0.422876 -0.419431 -0.404493 -0.401054 -0.393767 -0.384843 -0.384191 -0.377451 -0.373078 -0.362377 -0.357271 -0.353671 -0.348195 -0.343053 -0.335654 -0.324291 -0.320513 -0.315064 -0.313830 -0.308468 -0.299576 -0.292520 -0.285756 -0.248334 -0.242907 -0.215776 -0.202905 -0.200443 -0.194987 -0.184329 -0.076234 -0.018538 -0.015202 0.015413 0.031596 0.050443 0.054819 0.072166 0.083056 0.094851 0.099204 0.104914 0.109223 0.113938 0.115158 0.130138 0.135898 0.138615 0.146314 0.148533 0.152251 0.154799 0.160854 0.162369 0.174663 0.175316 0.178061 0.183846 0.190615 0.194858 0.204239 0.207105 0.215687 0.217632 0.221044 0.226811 0.235799 0.249638 0.257785 0.262109 0.271359 0.274476 0.278435 0.284200 0.288541 0.294182 0.299327 0.303465 0.307889 0.315326 0.326965 0.337377 0.339641 0.350193 0.352547 0.356170 0.358941 0.365070 0.376514 0.382556 0.383944 0.388625 0.396050 0.400756 0.406841 0.407508 0.413221 0.419842 0.427055 0.440137 0.444329 0.450736 0.451869 0.462536 0.484015 0.492015 0.505768 0.516125 0.524002 0.545914 0.555648 0.561069 0.579460 0.584057 0.591253 0.601223 0.617365 0.648355 0.659601 0.678457 0.690343 0.702362 0.712418 0.731086 0.740372 0.751522 0.771034 0.800415 0.808679 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|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 1.13239 0.85928 0.94810 0.90736 0.98688 1.25720 1.17538 0.19523 0.44524 0.36994 1.13252 0.85918 0.97258 0.86650 1.24744 1.05683 1.07119 0.41038 0.27582 0.37255 1.13251 0.85917 0.97222 0.86665 1.26694 1.04325 1.06990 0.43252 0.34553 0.27706 1.15921 0.83108 0.82081 0.69252 0.96110 0.98538 1.12658 0.05986 0.12425 0.36664 1.15912 0.83116 0.82705 0.72283 1.00943 1.09938 1.01388 0.18857 0.35885 0.19820 1.17432 0.81428 0.73501 0.62429 0.88764 0.87901 0.86459 0.14212 0.15515 0.07013 1.17432 0.81430 0.73326 0.64332 0.91586 0.82033 0.89821 0.14805 0.11464 0.11620 1.17432 0.81386 0.75129 0.46538 0.89676 0.83009 0.89108 -0.04929 0.12460 -0.03746 1.17432 0.81395 0.76024 0.31949 0.85476 0.87095 0.86995 0.00121 0.11360 -0.00497 1.17430 0.81384 0.74823 0.49186 0.87798 0.84357 0.90118 -0.06035 0.12105 -0.05192 1.17454 0.81421 0.79072 0.22564 0.84985 0.85405 0.77910 0.04414 0.07366 0.14326 1.17433 0.81410 0.74063 0.66083 0.73383 0.91793 0.96142 0.07203 0.15062 0.18171 1.17431 0.81412 0.74568 0.54732 0.90466 0.85428 0.87853 0.06999 0.23390 0.12375 1.17425 0.81439 0.72692 0.67674 0.93473 0.91559 0.85624 0.24126 0.20551 0.11283 1.17426 0.81439 0.72725 0.67266 0.91271 0.92441 0.86794 0.20636 0.21585 0.12869 1.17436 0.81415 0.75030 0.52910 0.92294 0.82189 0.87749 0.16837 0.20190 0.08996 1.17439 0.81399 0.75247 0.57499 0.92651 0.79703 0.88409 0.12091 0.16184 0.16070 1.17463 0.81374 0.80379 0.24820 0.85922 0.78488 0.79725 0.07212 0.15054 0.09581 1.17441 0.81420 0.76113 0.46819 0.90698 0.80751 0.86536 0.11441 0.18781 0.14424 1.17439 0.81417 0.75250 0.52280 0.89142 0.82381 0.89509 -0.02800 0.21110 0.14769 0.50862 0.23072 0.51642 0.28259 0.51816 0.24553 0.51451 0.25939 0.50324 0.24514 0.51352 0.24192 0.50732 0.20134 0.49388 0.19909 0.51098 0.28675 0.50826 0.23528 0.50901 0.27495 0.51003 0.26840 0.51034 0.26716 0.50864 0.27148 0.51451 0.25516 0.51210 0.21970 0.51317 0.23176 0.51568 0.25978 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277001 -0.264996 -0.265761 -0.127440 -0.408484 -0.346539 -0.378488 0.139384 0.226466 0.140263 0.250842 -0.407435 -0.346534 -0.658467 -0.644514 -0.350455 -0.366933 0.199807 -0.244234 -0.204976 0.260659 0.200996 0.236309 0.226101 0.251626 0.244561 0.291337 0.307028 0.202270 0.256455 0.216046 0.221570 0.222494 0.219887 0.230335 0.268206 0.255069 0.224546 0.00000 1.39155762e-01 -4.83282528e-01 4.08029238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3537 -1.2284 1.0371 1.6461 -60.5193 -118.9506 -113.3575 -15.0044 8.0867 0.8307 37.0898 -21.3415 -15.7483 -15.0044 8.0867 0.8307 -135.3066 2.6416 -8.2264 -10.2049 24.4020 -43.3291 -37.0478 8.1770 7.4828 -20.3363 -7129.1829 -759.1959 -1264.3496 60.4374 178.4058 361.1813 -29.1418 -48.6273 14.7599 -1571.1905 -1604.6892 -324.7571 -3.8282 -46.3512 124.1076 0 -916.4221577 7.317E-9 2.672E-5 27.5753627,-15.8668624,-11.7085003,-11.1554095,6.0122651,0.6176263 C01 [X(C15H18N2O3)] 0.1391558 -0.4832825 0.4080292 @ 0.000069084 0.000028589 0.000060158 -0.000008465 0.000018929 0.000000403 -0.000013532 0.000002749 0.000033294 -0.000019487 -0.000017583 0.000006355 -0.000019522 -0.000006942 0.000034612 0.000003075 0.000021422 0.000010215 -0.000001006 0.000029544 -0.000010298 0.000021366 0.000092281 -0.000059085 -0.000019393 -0.000054670 0.000009082 0.000030752 0.000005775 0.000001353 -0.000008482 -0.000023794 -0.000022896 0.000004710 -0.000016675 0.000048717 -0.000012065 -0.000088234 0.000052485 -0.000006358 -0.000019493 -0.000041052 0.000016791 -0.000010220 0.000030855 0.000003141 -0.000019079 0.000032342 0.000015481 -0.000024202 -0.000012603 -0.000070908 0.000014144 -0.000103999 0.000028165 0.000058021 -0.000062374 -0.000022280 0.000020550 -0.000013124 0.000006241 -0.000001509 0.000000289 0.000003450 -0.000006525 -0.000002902 0.000001536 -0.000002833 -0.000011343 0.000011431 -0.000016071 0.000011519 -0.000005706 0.000017169 -0.000015044 -0.000015470 0.000000933 0.000003536 -0.000022741 -0.000018792 0.000010384 0.000016777 0.000004022 -0.000010131 0.000001841 0.000007519 0.000008421 0.000007696 -0.000003471 0.000009126 -0.000004836 -0.000006689 0.000002458 -0.000011576 -0.000002628 -0.000008730 0.000007587 -0.000003104 -0.000000781 -0.000004025 0.000004736 0.000007137 0.000008499 0.000005455 -0.000004134 0.000003780 -0.000002122 0.000008337 -0.000000018 0.000003287 0.000004158 0.000004468 0.000009509 -0.000006742 256.1720999999999 AuxInfo=1/0/N:14,15,6,7,20,17,16,13,19,12,8,10,9,11,18,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38OO1O1NNCCC3C3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s5s8;s8;s2s4;s1s11;s8;s6;s7;s9;s10;s1s3s10;s5s13;s16s17;s6;s6;s7;s7;s12;s12;s13;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000297273 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:14,15,6,7,20,17,16,13,19,12,8,10,9,11,18,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38OO1O1NNCCC3C3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s5s8;s8;s2s4;s1s11;s8;s6;s7;s9;s10;s1s3s10;s5s13;s16s17;s6;s6;s7;s7;s12;s12;s13;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7927.inp" -scrdir="/scratch/" chk=000297273-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 000297273 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000169 0.000046 0.075726 0.028018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.7503051138 236 552 236 73 73 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 38 38 38 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 0 256.1720999999999 AuxInfo=1/0/N:14,15,6,7,20,17,16,13,19,12,8,10,9,11,18,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38OO1O1NNCCC3C3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s5s8;s8;s2s4;s1s11;s8;s6;s7;s9;s10;s1s3s10;s5s13;s16s17;s6;s6;s7;s7;s12;s12;s13;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733505 0.000000 2.334643 3.413520 0.000000 3.725702 2.329843 4.458033 0.000000 5.999634 7.207822 5.056939 9.094365 0.000000 4.925102 2.780595 5.480359 1.484234 9.867567 0.000000 4.342819 3.698859 5.092140 1.479718 9.965233 2.535091 0.000000 3.729058 5.113686 2.944973 6.877598 2.287461 7.754198 7.705882 0.000000 4.864424 6.226335 4.382820 8.132632 1.400230 8.954772 9.008264 1.442931 0.000000 2.399857 4.076783 2.444690 5.772867 3.629178 6.732573 6.581388 1.430103 2.468522 0.000000 2.466245 1.266649 3.346010 1.388909 7.761841 2.464514 2.536854 5.539309 6.762374 4.405523 0.000000 1.461425 2.458710 2.717551 2.494112 7.228330 3.867858 2.908951 4.941877 6.193574 3.736601 1.549151 0.000000 4.574781 5.687519 3.012823 7.301644 2.283307 8.126694 8.081203 1.444937 2.324693 2.649702 6.068284 5.529624 0.000000 5.694616 3.473341 5.620202 2.516380 10.007717 1.543185 3.352939 8.020047 9.276232 7.216020 3.323808 4.655288 8.128777 0.000000 4.953560 4.550935 6.212641 2.527597 10.872011 3.337654 1.546076 8.586711 9.792951 7.327487 3.451716 3.663137 9.148363 4.487558 0.000000 5.071066 6.503462 5.211530 8.457879 2.547965 9.273209 9.350392 2.504131 1.409757 2.887955 7.069576 6.504149 3.676675 9.791794 9.941258 0.000000 2.753470 4.460857 3.703693 6.204665 4.178133 7.134129 7.027888 2.448713 2.797919 1.416159 4.840042 4.205645 3.861757 7.853460 7.510435 2.466210 0.000000 1.414841 3.151389 1.256725 4.495790 4.801380 5.563782 5.212835 2.518373 3.829204 1.480790 3.195358 2.430137 3.185426 6.006782 6.085556 4.368744 2.527812 0.000000 5.856036 6.929602 4.407527 8.654197 1.401612 9.421057 9.469289 2.284273 2.282385 3.701088 7.403252 6.891454 1.394823 9.382712 10.523339 3.664631 4.657410 4.504406 0.000000 4.170977 5.703638 4.912715 7.568849 3.766082 8.419960 8.430873 2.842752 2.412419 2.472460 6.201703 5.623467 4.255992 9.122604 8.865489 1.412080 1.418959 3.834024 4.644043 0.000000 4.843276 2.382073 5.553121 2.097805 9.521296 1.103048 3.390570 7.480041 8.570295 6.453705 2.541350 4.061743 7.962575 2.177196 3.999156 8.788009 6.721240 5.466978 9.193213 7.916934 0.000000 5.700865 3.750060 6.451010 2.109359 10.897442 1.106635 2.621136 8.750361 9.938838 7.662005 3.303246 4.560928 9.170212 2.194971 2.996642 10.187847 7.967547 6.486229 10.478714 9.254981 1.791410 0.000000 3.937916 3.935313 4.513318 2.123877 9.462024 3.415199 1.103771 7.211471 8.549024 6.139115 2.689139 2.489860 7.521631 4.028997 2.186340 8.963771 6.690297 4.721313 8.916037 8.107456 4.208725 3.678772 0.000000 5.298180 4.375615 5.716745 2.100892 10.680770 2.624053 1.106803 8.462283 9.806970 7.430597 3.334015 3.856413 8.695786 3.024845 2.183201 10.240612 7.981995 6.019114 10.079358 9.387440 3.670603 2.542949 1.766083 0.000000 2.108266 3.107181 2.339240 2.858394 7.222157 4.233691 2.996077 4.985499 6.342557 3.992682 2.186266 1.107444 5.305251 4.710633 4.020571 6.857700 4.747712 2.544276 6.694456 6.150084 4.622608 4.953391 2.265904 3.747706 0.000000 2.048251 3.232036 3.699927 2.770694 7.997764 4.197796 2.775749 5.721881 6.886770 4.431568 2.212368 1.101885 6.417612 5.201167 3.079310 7.043598 4.648264 3.278629 7.754296 6.028514 4.446809 4.656956 2.358008 3.838581 1.813525 0.000000 4.503583 5.442373 2.503664 6.824667 3.335003 7.646814 7.529484 2.259315 3.375121 3.083194 5.704948 5.199820 1.086145 7.509217 8.708734 4.679421 4.450135 3.099737 2.225411 5.089172 7.605558 8.692008 6.933852 8.045349 4.793709 6.144417 0.000000 6.947321 8.132092 6.074082 10.071601 1.017265 10.815305 10.962792 3.271524 2.154522 4.555946 8.729703 8.209984 3.261031 10.955687 11.845006 2.907199 4.930868 5.789851 2.158515 4.274996 10.426749 11.845393 10.468628 11.686643 8.229023 8.955570 4.279335 0.000000 6.066509 4.207481 5.843274 2.796994 10.486656 2.205269 3.149096 8.471509 9.799186 7.690962 3.780330 4.873610 8.477301 1.105909 4.379098 10.391154 8.420005 6.370809 9.763403 9.741904 3.107949 2.573845 3.724747 2.507437 4.721561 5.349085 7.755898 11.459999 0.000000 5.284210 3.052449 4.883545 2.790835 9.081751 2.182828 3.822819 7.184028 8.433390 6.511156 3.145128 4.428916 7.199989 1.103059 5.106474 9.036433 7.259790 5.360340 8.413408 8.486181 2.501543 3.104849 4.273699 3.663006 4.411390 5.175437 6.571489 10.018237 1.792825 0.000000 6.652875 4.230939 6.592662 3.466523 10.750195 2.187881 4.289305 8.844933 10.043999 8.077825 4.268317 5.680055 8.946261 1.105591 5.247751 10.531748 8.663309 6.950525 10.144756 9.874917 2.530398 2.526817 5.059960 3.875793 5.797123 6.200994 8.351661 11.667264 1.788733 1.790332 0.000000 5.632722 4.771182 6.931288 2.793537 11.493632 3.107176 2.198351 9.226201 10.394311 7.954517 3.861680 4.411003 9.821157 4.349771 1.104586 10.487578 8.062108 6.768295 11.180873 9.379033 3.684110 2.453363 3.108078 2.551610 4.875704 3.918569 9.404987 12.452728 4.353032 5.123395 4.910871 0.000000 4.379403 4.389471 5.980729 2.827784 10.375505 3.822406 2.200981 8.098499 9.221387 6.767678 3.335207 3.285066 8.802617 5.120348 1.104634 9.249416 6.789562 5.648630 10.149106 8.101917 4.246788 3.640842 2.551238 3.108493 3.852511 2.478705 8.477568 11.322280 5.167800 5.596535 5.913839 1.784741 0.000000 5.708453 5.567408 6.869715 3.474650 11.613705 4.271538 2.192933 9.328646 10.559005 8.092858 4.405493 4.395191 9.836186 5.249166 1.105607 10.735703 8.310242 6.816562 11.219899 9.670601 5.030757 3.841654 2.527005 2.511319 4.570606 3.718557 9.348070 12.594760 4.941662 5.908059 5.998749 1.788613 1.791231 0.000000 6.134966 7.508964 6.291217 9.506603 2.891113 10.284022 10.416736 3.501083 2.193618 3.983942 8.119378 7.576727 4.515077 10.810115 10.966979 1.096002 3.461085 5.464732 4.211929 2.186457 9.750015 11.190521 10.044123 11.316224 7.948918 8.082242 5.568373 2.861318 11.439617 10.045984 11.515188 11.490233 10.244419 11.766699 0.000000 2.363773 4.094657 3.984048 5.654769 5.269001 6.610568 6.426373 3.434023 3.890492 2.162629 4.356863 3.730052 4.786255 7.510291 6.729939 3.451811 1.092637 2.728477 5.692179 2.182018 6.192676 7.344504 6.166889 7.439666 4.467105 3.979047 5.233048 6.019961 8.084302 7.053670 8.317981 7.243926 5.932791 7.538262 4.358749 0.000000 6.820402 7.774832 5.165932 9.437251 2.172386 10.159171 10.230162 3.353485 3.308804 4.752773 8.241959 7.765185 2.250880 9.986057 11.358820 4.646111 5.745284 5.436170 1.088790 5.702866 9.969804 11.232506 9.654865 10.766566 7.470461 8.658193 2.743766 2.555772 10.318707 8.977923 10.719710 12.024682 11.044874 12.028426 5.062946 6.775072 0.000000 4.784404 6.250757 5.855059 8.070103 4.695228 8.888297 8.918762 3.937670 3.409706 3.454755 6.746204 6.203679 5.349174 9.719251 9.186515 2.171300 2.176248 4.702839 5.679329 1.095095 8.321551 9.646972 8.660758 9.920252 6.849369 6.464831 6.181067 5.064690 10.380724 9.158888 10.434358 9.641010 8.343530 9.995901 2.512170 2.503328 6.718463 0.000000 C15H18N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:14,15,6,7,20,17,16,13,19,12,8,10,9,11,18,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38OO1O1NNCCC3C3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s5s8;s8;s2s4;s1s11;s8;s6;s7;s9;s10;s1s3s10;s5s13;s16s17;s6;s6;s7;s7;s12;s12;s13;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7956062 0.1398845 0.1316950 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= 12246 NPrTT= 62602 LenC2= 10277 LenP2D= 32432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.005542966083 -916.118348550551 -0.112805584467 -916.200090345526 -0.081741794976 -915.626466840193 0.573623505333 -916.383921404411 -0.757454564217 -916.416307062170 -0.032385657759 -916.421419160516 -0.005112098346 -916.421985902982 -0.000566742466 -916.422027569123 -0.000041666141 -916.422035683514 -0.000008114391 -916.422173780025 -0.000138096510 -916.422173870066 -0.000000090042 -916.422173998805 -0.000000128739 -916.422174158135 -0.000000159330 -916.422174179659 -0.000000021524 -916.422174181461 -0.000000001802 -916.422174181507 -0.000000000047 -916.422174181589 -0.000000000081 -916.422174182 18 9.119881951867e+02 -5.110032400068e+03 1.795871725586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729735. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.38D+02 1.62D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.84D+02 2.89D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.01D-01 8.67D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.39D-04 1.23D-03. 74 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.05D-08 1.99D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.36D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.80D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.342 -13.763 185.376 -20.183 -20.720 129.070 450.683 -35.024 379.971 -62.548 -73.796 235.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2804S 2018-04-21T15:44:55.000+02:00 -18.79178 -18.74377 -18.72379 -14.04492 -14.02842 -10.01377 -9.99186 -9.95720 -9.94736 -9.93961 -9.93465 -9.92928 -9.91366 -9.91246 -9.90662 -9.90191 -9.90139 -9.89844 -9.88630 -9.88481 -0.99397 -0.93918 -0.91380 -0.89830 -0.85220 -0.76844 -0.71345 -0.70582 -0.69546 -0.67852 -0.65781 -0.64702 -0.58869 -0.58557 -0.57129 -0.54137 -0.53360 -0.51796 -0.49086 -0.47401 -0.45875 -0.44668 -0.44244 -0.42287 -0.41943 -0.40449 -0.40106 -0.39377 -0.38484 -0.38419 -0.37745 -0.37308 -0.36238 -0.35727 -0.35367 -0.34819 -0.34305 -0.33566 -0.32429 -0.32051 -0.31507 -0.31383 -0.30847 -0.29958 -0.29252 -0.28576 -0.24833 -0.24291 -0.21578 -0.20290 -0.20045 -0.19500 -0.18433 -0.07623 -0.01853 -0.01520 0.01542 0.03160 0.05044 0.05481 0.07216 0.08307 0.09486 0.09920 0.10495 0.10921 0.11394 0.11516 0.13013 0.13590 0.13861 0.14630 0.14853 0.15225 0.15479 0.16086 0.16236 0.17467 0.17531 0.17806 0.18384 0.19061 0.19485 0.20423 0.20711 0.21568 0.21764 0.22104 0.22680 0.23580 0.24966 0.25781 0.26211 0.27136 0.27445 0.27844 0.28420 0.28854 0.29417 0.29934 0.30347 0.30788 0.31533 0.32697 0.33739 0.33965 0.35019 0.35255 0.35616 0.35894 0.36506 0.37654 0.38255 0.38398 0.38865 0.39600 0.40073 0.40685 0.40752 0.41323 0.41982 0.42704 0.44018 0.44438 0.45075 0.45188 0.46250 0.48400 0.49202 0.50577 0.51610 0.52401 0.54593 0.55563 0.56110 0.57947 0.58406 0.59128 0.60123 0.61736 0.64836 0.65961 0.67849 0.69037 0.70235 0.71242 0.73109 0.74037 0.75152 0.77101 0.80041 0.80867 0.81770 0.83969 0.86655 0.87518 0.88794 0.90018 0.90631 0.90829 0.92916 0.94016 0.95341 0.96468 0.97361 0.98430 1.00457 1.02329 1.02833 1.04430 1.05521 1.05860 1.06908 1.07963 1.09579 1.10516 1.12252 1.14228 1.15165 1.16306 1.16656 1.17678 1.19407 1.20914 1.23884 1.24768 1.29857 1.32399 1.35911 1.41781 1.45151 1.47146 1.48444 1.70403 1.73854 1.79823 22.28226 22.41257 22.49583 22.50096 22.52886 22.53172 22.57592 22.58580 22.61305 22.61713 22.64344 22.67390 22.70086 22.73474 22.79511 31.49284 31.50887 41.54283 41.56442 41.58561 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276941 -0.264980 -0.265744 -0.127650 -0.408568 -0.346279 -0.378383 0.139543 0.226650 0.139995 0.250914 -0.407518 -0.346677 -0.658515 -0.644510 -0.350513 -0.366751 0.199748 -0.244203 -0.204931 0.260568 0.200961 0.236302 0.226071 0.251656 0.244593 0.291322 0.307027 0.202274 0.256452 0.216057 0.221563 0.222487 0.219891 0.230347 0.268130 0.255079 0.224534 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 O O O N N C C C C C C C C C C C C C C C -0.276941 -0.264980 -0.265744 -0.127650 -0.101541 0.115251 0.083990 0.139543 0.226650 0.139995 0.250914 0.088731 -0.055355 0.016268 0.019431 -0.120166 -0.098621 0.199748 0.010876 0.019603 0.00000 1.92709635e-01 -3.53761337e-01 -5.07295883e-01 2.65341800e+02 -1.37625584e+01 1.85375798e+02 -2.01833893e+01 -2.07198746e+01 1.29069912e+02 -4.9469 -0.0005 -0.0002 0.0005 3.1097 7.0240 15.4011 25.1561 29.4708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2080 24.9838 29.4454 57.9953 63.8637 72.6990 89.8583 129.4273 136.1345 152.4869 182.3803 210.2241 219.1430 231.1812 251.1124 283.5406 295.5189 319.4709 351.8143 381.0774 403.1216 434.3103 467.0079 471.9185 511.0599 516.6456 559.0148 576.5997 588.3414 595.4847 606.6606 625.5453 710.4329 726.6076 743.4785 753.5144 774.4757 776.6918 785.9500 812.9987 816.5562 881.1795 888.8665 890.3115 904.0152 916.6939 940.0858 975.0010 995.3352 1009.6122 1032.9927 1053.1268 1061.6684 1071.3347 1080.6012 1094.6554 1098.0439 1135.3132 1143.9843 1183.6878 1214.3008 1215.1365 1243.7168 1246.1895 1261.8243 1278.6649 1298.7809 1325.2715 1343.9875 1347.6564 1357.7246 1371.9905 1384.4394 1390.0169 1410.4280 1413.6032 1428.7559 1455.8452 1456.8216 1467.1294 1469.6271 1477.9179 1482.7345 1489.1743 1494.2406 1502.6642 1586.5771 1603.3178 1612.8250 1633.8551 2983.4549 2985.0971 2995.2742 2999.4337 3004.4294 3056.2374 3066.6688 3083.5457 3083.9350 3087.5309 3091.8597 3101.8075 3130.4863 3154.2257 3185.2228 3223.1980 3258.6467 3614.1410 4.3723 4.1608 5.4658 3.9284 4.4018 2.8385 6.7757 3.8881 4.9711 3.2801 1.9889 1.1073 4.1796 1.6622 3.4382 3.8949 3.6279 2.7469 3.9485 6.8145 2.7690 3.6022 4.3268 4.5923 3.9376 1.2908 3.3721 3.7350 4.6677 4.8598 2.6314 5.8246 7.3920 6.0398 1.6596 3.1998 1.2879 1.1500 1.3676 2.8549 5.4731 3.7707 1.3396 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