Gaussian 09 GINC-KIMIK2078 CBGUSER 000278197 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1542999999998 0 1 AuxInfo=1/0/N:22,17,16,20,15,14,18,21,13,23,19,12,11,9,8,7,10,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,21.1,22.1/rA:39OOOOO1O1NNN2NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s1s7;s2s13;s3s14;s1s15;s4s16;s7s9;s5s7s8;s8s18;s6s10s20;s8;s9s10s12;s13;s14;s15;s16;s17;s17;s2;s3;s22;s22;s22;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18096.inp" -scrdir="/scratch/" chk=000278197.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 000278197 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 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 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 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 R41 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 22 22 22 13 16 14 30 15 31 17 35 19 21 13 18 19 19 20 22 18 23 11 21 23 36 37 23 38 39 14 24 15 25 16 26 17 27 28 29 20 21 32 33 34 1.428 1.4619 1.4312 0.9874 1.4194 0.9965 1.43 0.9821 1.2052 1.2011 1.4787 1.4048 1.4715 1.4244 1.4295 1.4727 1.388 1.348 1.4142 1.4926 1.4168 1.0271 1.0247 1.4208 1.0227 1.0158 1.551 1.1234 1.5577 1.1079 1.5488 1.1099 1.5307 1.1136 1.1057 1.1104 1.4067 1.4401 1.1095 1.1063 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 13 14 15 17 13 13 18 19 19 20 18 11 11 21 10 10 36 23 23 38 1 1 1 7 7 14 2 2 2 13 13 15 3 3 3 14 14 16 1 1 1 15 15 17 4 4 4 16 16 28 7 7 9 5 5 7 8 8 18 6 6 10 8 8 8 32 32 33 9 9 10 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 16 30 31 35 18 19 19 20 22 22 23 21 23 23 36 37 37 38 39 39 7 14 24 14 24 24 13 15 25 15 25 25 14 16 26 16 26 26 15 17 27 17 27 27 16 28 29 28 29 29 9 20 20 7 8 8 18 21 21 10 20 20 32 33 34 33 34 34 10 12 12 111.0905 109.6648 110.1381 110.076 127.7707 122.8992 107.9042 107.9664 122.0905 121.7944 115.4911 114.2857 122.6801 122.6167 111.0213 110.6889 108.8245 113.7035 115.661 110.6139 108.9509 107.3764 105.543 111.4892 108.9048 114.2896 104.3947 108.7798 110.1031 105.6136 114.07 113.3569 109.5763 113.0133 103.624 105.1929 113.4213 112.2045 106.4006 105.7499 106.3136 114.9902 111.4821 111.2353 109.7374 110.1941 103.449 111.4316 111.643 110.1051 127.5077 108.6234 123.8688 124.1817 129.2405 106.0784 108.6739 127.3542 123.7921 119.7487 130.248 109.9691 109.2978 109.0758 112.88 108.6022 108.1887 108.7092 124.1614 117.7357 117.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 16 13 13 13 30 30 30 31 31 31 35 35 35 18 18 18 19 19 19 13 13 19 19 13 13 18 18 20 20 22 22 19 19 22 22 19 19 19 20 20 20 23 23 18 18 21 21 23 23 11 11 23 23 11 11 21 21 38 38 39 39 1 1 1 7 7 7 24 24 24 2 2 2 13 13 13 25 25 25 3 3 3 14 14 14 26 26 26 1 1 1 15 15 15 27 27 27 7 7 9 9 8 8 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 13 13 13 16 16 16 14 14 14 15 15 15 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 18 18 23 23 11 11 11 11 21 21 21 21 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 7 14 24 15 17 27 13 15 25 14 16 26 16 28 29 1 14 24 1 14 24 9 20 9 20 5 8 5 8 5 7 5 7 18 21 18 21 32 33 34 32 33 34 7 20 10 12 36 37 36 37 6 20 6 20 9 12 9 12 9 10 9 10 2 15 25 2 15 25 2 15 25 3 16 26 3 16 26 3 16 26 1 17 27 1 17 27 1 17 27 4 28 29 4 28 29 4 28 29 8 21 8 21 6 10 6 10 101.3189 -19.5644 -141.8687 21.9237 144.6461 -97.0168 -173.851 73.7676 -51.0087 46.2155 -70.7366 167.5666 -70.8461 52.2188 169.8993 -67.4421 50.8869 177.9083 97.2378 -144.4331 -17.4117 -10.7887 169.2378 -177.3073 2.7191 12.9475 -174.5122 -179.7309 -7.1906 -179.1156 8.8555 -30.1219 157.8492 -7.4489 177.3193 -156.5533 28.2149 168.6663 50.0652 -70.8868 -46.5401 -165.1413 73.9067 -176.6475 3.3224 -2.005 173.9045 127.4797 -111.5476 -45.2778 75.6949 11.596 -170.3198 -175.6413 2.4428 171.2234 -4.6767 -0.9353 -176.8355 -0.7791 175.3885 128.827 -55.0054 -105.5549 9.0795 134.227 135.1762 -110.1893 14.9582 11.1418 125.7762 -109.0762 -6.5105 115.2608 -121.7558 -118.0822 3.689 126.6724 116.329 -121.8998 1.0836 104.6155 -12.0874 -139.8853 -14.8938 -131.5966 100.6055 -138.6543 104.6428 -23.155 98.6362 -23.6959 -147.2717 -144.2911 93.3768 -30.199 -16.3691 -138.7012 97.723 2.8393 178.2791 -177.1355 -1.6957 -8.8169 173.3625 176.6203 -1.2002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12683 LenP2D= 40191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.24D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00138 0.00311 0.00332 0.00499 0.00687 0.00822 0.01008 0.01062 0.01106 0.01155 0.01224 0.01310 0.01342 0.01439 0.01610 0.01637 0.01777 0.01988 0.02259 0.03097 0.03226 0.03288 0.03602 0.03726 0.03992 0.04084 0.04815 0.05035 0.05182 0.05244 0.05863 0.06082 0.06242 0.06627 0.07288 0.07492 0.07644 0.08049 0.08783 0.10791 0.11467 0.13813 0.14249 0.15596 0.15759 0.15819 0.15901 0.15966 0.16017 0.16133 0.16395 0.16619 0.17819 0.18263 0.19292 0.19579 0.20564 0.22202 0.23902 0.24502 0.24659 0.24925 0.25027 0.25047 0.25090 0.25209 0.25337 0.25470 0.25717 0.27201 0.27719 0.28909 0.30347 0.31383 0.31879 0.32422 0.32569 0.32687 0.32877 0.33051 0.33069 0.33346 0.33443 0.33889 0.34824 0.35464 0.35697 0.37942 0.38667 0.39335 0.39768 0.40457 0.40961 0.41560 0.42062 0.42496 0.43221 0.43415 0.43957 0.44259 0.44487 0.45599 0.46600 0.48552 0.49980 0.50892 0.53696 0.56045 0.91659 1.03060 RFO step: Lambda=-1.41330345D-07. 1 2 3 0.00130824 0.00000229 0.00000000 0.00000235 0.00000064 0.00000064 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 R41 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 A68 A69 A70 A71 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.76618 2.83427 2.78062 1.87260 2.76144 1.88294 2.77324 1.87457 2.37588 2.40161 2.77270 2.63920 2.72981 2.65965 2.66433 2.77008 2.59108 2.54760 2.70398 2.78014 2.64808 1.95084 1.95109 2.58342 1.91929 1.92971 2.93155 2.08333 2.99153 2.08324 2.92585 2.07997 2.88689 2.09113 2.09218 2.08228 2.66237 2.69875 2.08398 2.08232 2.08382 1.88674 1.90612 1.86963 1.87357 2.26052 2.10787 1.91183 1.91378 2.14600 2.22340 2.00314 2.05929 2.04659 2.17730 1.90004 1.90057 1.90074 2.07737 2.05154 2.15369 1.96668 1.86025 1.86740 1.98247 1.84451 1.94058 1.84492 1.93665 1.93865 1.84598 1.95497 1.93873 1.93385 1.98985 1.84173 1.82171 1.94609 1.93342 1.83345 1.85498 1.88933 2.03780 1.91600 1.92413 1.92936 1.94674 1.84623 1.91653 1.92769 1.89606 2.19813 1.87578 2.20922 2.20528 2.24119 1.83665 1.88668 2.28541 2.11109 2.07281 2.28114 1.92923 1.93391 1.87222 1.93317 1.91562 1.89364 1.91534 2.13635 2.10986 2.03697 1.70159 -0.48424 -2.56179 0.58096 2.75124 -1.46516 -2.96176 1.32818 -0.83753 0.56099 -1.48777 2.66984 -0.97574 1.16193 -3.06279 -1.31657 0.80113 2.93312 1.73312 -2.43236 -0.30037 -0.08521 3.06798 3.14015 0.01015 0.07662 -3.07645 -3.14016 -0.01005 3.13590 0.00611 -0.00553 -3.13533 -0.00011 3.13903 3.14131 -0.00273 2.08244 -0.00828 -2.09824 -1.05896 3.13350 1.04354 -3.13735 -0.00953 0.00414 -3.13771 1.02864 -1.04147 -2.11671 2.09636 -0.00836 3.13275 3.13730 -0.00477 -3.13466 0.00718 0.00289 -3.13846 0.02499 -3.11685 3.13110 -0.01074 -1.85945 0.19560 2.31006 2.24755 -1.98058 0.13388 0.16973 2.22479 -1.94394 -0.00837 2.14085 -2.05421 -2.00095 0.14827 2.23640 2.15729 -1.97667 0.11146 1.68159 -0.36800 -2.57375 -0.43081 -2.48039 1.59705 -2.52747 1.70614 -0.49961 1.10804 -1.04720 -3.13792 -3.13736 0.99059 -1.10013 -0.93565 -3.09089 1.10158 -0.00621 3.13754 -3.13611 0.00764 0.00205 -3.13899 3.14092 -0.00012 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00001 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-0.00061 -0.00046 -0.00041 -0.00025 -0.00020 0.00019 0.00025 -0.00002 0.00005 0.00027 0.00020 0.00041 0.00034 -0.00133 -0.00125 -0.00136 -0.00131 -0.00122 -0.00134 -0.00118 -0.00110 -0.00122 0.00180 0.00147 0.00146 0.00164 0.00132 0.00130 0.00180 0.00148 0.00146 -0.00110 -0.00102 -0.00107 -0.00093 -0.00085 -0.00089 -0.00094 -0.00086 -0.00090 0.00016 0.00006 0.00010 0.00005 -0.00005 -0.00001 0.00006 -0.00004 0.00000 -0.00029 -0.00028 -0.00026 -0.00024 0.00039 0.00033 0.00037 0.00031 -0.00014 -0.00007 0.00018 -0.00004 0.00013 0.00006 0.00001 -0.00001 -0.00008 -0.00011 0.00007 -0.00009 0.00007 0.00004 0.00007 -0.00007 0.00004 -0.00019 -0.00041 0.00031 0.00023 0.00008 0.00010 0.00002 -0.00001 0.00006 0.00014 -0.00002 -0.00005 -0.00006 -0.00004 0.00005 0.00019 -0.00001 -0.00005 -0.00002 -0.00010 -0.00001 0.00003 -0.00003 0.00005 0.00000 0.00017 -0.00029 0.00000 -0.00002 -0.00005 0.00001 -0.00001 0.00004 -0.00003 0.00007 0.00006 0.00008 -0.00014 0.00045 0.00051 0.00024 0.00013 -0.00012 0.00004 -0.00007 0.00008 0.00017 -0.00012 -0.00003 -0.00002 0.00007 0.00009 0.00000 -0.00007 -0.00009 0.00001 -0.00001 -0.00031 0.00028 -0.00014 0.00010 0.00008 -0.00016 -0.00004 0.00019 -0.00012 0.00006 0.00007 -0.00008 0.00029 -0.00006 -0.00024 -0.00003 0.00014 -0.00002 0.00005 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00011 0.00012 -0.00006 0.00012 -0.00005 0.00011 -0.00003 0.00002 0.00007 -0.00008 -0.00009 0.00005 0.00017 -0.00022 0.00044 0.00058 0.00048 0.00055 0.00031 0.00047 0.00349 0.00349 0.00342 -0.00550 -0.00511 -0.00522 -0.00061 -0.00077 -0.00049 0.00010 0.00007 -0.00005 -0.00073 -0.00077 -0.00088 -0.00056 -0.00047 0.00021 0.00029 0.00032 0.00054 -0.00037 -0.00015 0.00017 -0.00006 0.00047 0.00024 0.00024 0.00058 -0.00008 0.00026 -0.00050 -0.00063 -0.00052 -0.00015 -0.00027 -0.00016 0.00036 0.00026 0.00020 -0.00030 0.00043 -0.00040 0.00001 -0.00082 -0.00035 -0.00032 0.00011 0.00013 0.00005 0.00053 -0.00040 0.00008 -0.00036 -0.00083 0.00099 0.00051 -0.00155 -0.00145 -0.00154 -0.00144 -0.00134 -0.00143 -0.00131 -0.00121 -0.00130 0.00230 0.00183 0.00190 0.00221 0.00174 0.00181 0.00236 0.00189 0.00196 -0.00169 -0.00147 -0.00152 -0.00141 -0.00118 -0.00124 -0.00149 -0.00126 -0.00132 -0.00020 -0.00034 -0.00034 -0.00050 -0.00064 -0.00064 -0.00044 -0.00059 -0.00058 -0.00032 -0.00062 -0.00024 -0.00054 -0.00005 -0.00008 0.00033 0.00030 2.76604 2.83421 2.78080 1.87256 2.76157 1.88300 2.77326 1.87456 2.37580 2.40150 2.77277 2.63911 2.72988 2.65969 2.66440 2.77001 2.59112 2.54741 2.70358 2.78045 2.64831 1.95092 1.95120 2.58344 1.91928 1.92977 2.93169 2.08331 2.99148 2.08319 2.92581 2.08003 2.88709 2.09112 2.09213 2.08226 2.66226 2.69874 2.08401 2.08229 2.08388 1.88674 1.90629 1.86934 1.87357 2.26051 2.10781 1.91184 1.91377 2.14604 2.22337 2.00321 2.05934 2.04668 2.17715 1.90048 1.90108 1.90098 2.07750 2.05142 2.15373 1.96660 1.86033 1.86757 1.98235 1.84449 1.94056 1.84499 1.93674 1.93864 1.84591 1.95487 1.93874 1.93384 1.98954 1.84200 1.82156 1.94619 1.93350 1.83329 1.85494 1.88952 2.03768 1.91607 1.92421 1.92928 1.94702 1.84617 1.91629 1.92766 1.89620 2.19811 1.87582 2.20918 2.20528 2.24124 1.83660 1.88668 2.28530 2.11121 2.07275 2.28126 1.92918 1.93402 1.87220 1.93319 1.91569 1.89355 1.91526 2.13640 2.11004 2.03675 1.70203 -0.48366 -2.56131 0.58151 2.75155 -1.46469 -2.95827 1.33167 -0.83411 0.55548 -1.49288 2.66463 -0.97635 1.16116 -3.06328 -1.31647 0.80120 2.93308 1.73239 -2.43313 -0.30125 -0.08576 3.06751 3.14036 0.01044 0.07694 -3.07592 -3.14053 -0.01020 3.13607 0.00605 -0.00506 -3.13508 0.00012 3.13961 3.14123 -0.00247 2.08194 -0.00891 -2.09876 -1.05911 3.13323 1.04338 -3.13699 -0.00927 0.00434 -3.13801 1.02907 -1.04188 -2.11671 2.09553 -0.00871 3.13243 3.13741 -0.00464 -3.13461 0.00771 0.00248 -3.13838 0.02463 -3.11768 3.13208 -0.01023 -1.86101 0.19414 2.30851 2.24611 -1.98192 0.13245 0.16842 2.22357 -1.94524 -0.00607 2.14268 -2.05231 -1.99874 0.15001 2.23820 2.15965 -1.97478 0.11341 1.67989 -0.36946 -2.57527 -0.43222 -2.48157 1.59581 -2.52895 1.70487 -0.50093 1.10784 -1.04754 -3.13826 -3.13785 0.98995 -1.10077 -0.93609 -3.09147 1.10100 -0.00653 3.13692 -3.13635 0.00710 0.00200 -3.13907 3.14125 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.007482 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.774775e-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 R41 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 22 22 22 13 16 14 30 15 31 17 35 19 21 13 18 19 19 20 22 18 23 11 21 23 36 37 23 38 39 14 24 15 25 16 26 17 27 28 29 20 21 32 33 34 1.4638 1.4998 1.4714 0.9909 1.4613 0.9964 1.4675 0.992 1.2573 1.2709 1.4672 1.3966 1.4446 1.4074 1.4099 1.4659 1.3711 1.3481 1.4309 1.4712 1.4013 1.0323 1.0325 1.3671 1.0156 1.0212 1.5513 1.1025 1.5831 1.1024 1.5483 1.1007 1.5277 1.1066 1.1071 1.1019 1.4089 1.4281 1.1028 1.1019 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 13 14 15 17 13 13 18 19 19 20 18 11 11 21 10 10 36 23 23 38 1 1 1 7 7 14 2 2 2 13 13 15 3 3 3 14 14 16 1 1 1 15 15 17 4 4 4 16 16 28 7 7 9 5 5 7 8 8 18 6 6 10 8 8 8 32 32 33 9 9 10 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 16 30 31 35 18 19 19 20 22 22 23 21 23 23 36 37 37 38 39 39 7 14 24 14 24 24 13 15 25 15 25 25 14 16 26 16 26 26 15 17 27 17 27 27 16 28 29 28 29 29 9 20 20 7 8 8 18 21 21 10 20 20 32 33 34 33 34 34 10 12 12 108.1021 109.2126 107.122 107.3478 129.5185 120.7718 109.5395 109.6517 122.9569 127.3914 114.7717 117.9884 117.2612 124.7499 108.8641 108.8946 108.9045 119.0243 117.5448 123.3974 112.6823 106.5845 106.9941 113.5874 105.6827 111.187 105.7059 110.962 111.0762 105.767 112.0113 111.0809 110.8014 114.0099 105.5232 104.3761 111.503 110.7765 105.0489 106.2823 108.2504 116.7573 109.779 110.2448 110.5442 111.5399 105.7811 109.8092 110.4486 108.6364 125.9435 107.474 126.5787 126.3534 128.4105 105.2324 108.099 130.9444 120.9565 118.7631 130.7 110.5369 110.8047 107.2705 110.7624 109.7571 108.4974 109.7411 122.404 120.8862 116.7098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 16 16 16 13 13 13 30 30 30 31 31 31 35 35 35 18 18 18 19 19 19 13 13 19 19 13 13 18 18 20 20 22 22 19 19 22 22 19 19 19 20 20 20 23 23 18 18 21 21 23 23 11 11 23 23 11 11 21 21 38 38 39 39 1 1 1 7 7 7 24 24 24 2 2 2 13 13 13 25 25 25 3 3 3 14 14 14 26 26 26 1 1 1 15 15 15 27 27 27 7 7 9 9 8 8 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 13 13 13 16 16 16 14 14 14 15 15 15 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 18 18 23 23 11 11 11 11 21 21 21 21 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 7 14 24 15 17 27 13 15 25 14 16 26 16 28 29 1 14 24 1 14 24 9 20 9 20 5 8 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1542999999998 AuxInfo=1/0/N:22,17,16,20,15,14,18,21,13,23,19,12,11,9,8,7,10,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,21.1,22.1/rA:39OOOOO1O1NNN2NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s1s7;s2s13;s3s14;s1s15;s4s16;s7s9;s5s7s8;s8s18;s6s10s20;s8;s9s10s12;s13;s14;s15;s16;s17;s17;s2;s3;s22;s22;s22;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199500 0.000000 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5.513175 4.578464 0.991977 5.478889 7.908108 4.513690 6.011892 5.129310 6.869040 8.023413 6.697902 3.886905 4.711081 4.061796 2.590704 2.001454 5.020057 5.216905 5.917867 6.880494 7.124451 6.102106 4.342629 5.518980 4.748065 2.871671 2.426883 2.877258 6.291726 4.660561 8.074710 7.192334 7.181084 0.000000 7.679256 8.451297 8.995555 8.917540 7.493875 2.688530 5.909776 5.232708 4.275241 2.017019 1.032339 3.379494 7.107991 7.188462 7.583713 7.493852 8.772087 4.566540 6.280854 4.009674 2.712896 5.742730 3.092082 7.912590 6.378189 7.114577 6.599209 9.647408 8.942794 8.662247 9.439815 5.451789 6.821190 5.699580 8.858394 0.000000 7.347612 8.753304 8.985048 8.128833 7.488686 2.704148 5.902729 5.231383 4.267143 2.017489 1.032475 3.372183 7.078495 7.372617 7.545809 7.131885 8.230705 4.558665 6.274815 4.008256 2.718557 5.746120 3.085600 7.939940 6.757211 7.136850 6.126756 9.194196 8.386919 9.091770 9.466704 5.727973 6.820516 5.436908 8.087877 1.679998 0.000000 5.460145 6.119013 5.533832 6.102525 7.369418 5.640566 4.987622 6.058421 2.566147 3.282830 3.685790 1.015643 5.322566 4.780477 4.340168 4.504584 5.537494 3.917203 6.214921 4.756485 4.590825 7.334204 2.061013 6.395194 4.208597 3.490956 3.667773 6.426816 5.318816 6.159654 6.283365 7.540889 8.136044 7.530364 6.450039 4.373116 4.355559 0.000000 6.620245 7.461214 7.210023 7.297181 7.857004 4.709186 5.661519 6.069805 3.265115 2.493360 2.215783 1.021160 6.380794 6.092743 5.917148 5.902774 6.978594 4.340586 6.615352 4.662172 3.964545 7.105378 2.050084 7.408288 5.399918 5.178152 4.944509 7.926670 6.849275 7.557971 7.886255 7.159992 8.060739 7.147338 7.536779 2.893457 2.883413 1.793339 0.000000 0.3583225 0.1851167 0.1511323 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= 253 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12646 LenP2D= 40042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.12D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1206.62393387535 -1206.63400751432 -0.010073638964 -1206.61446526951 0.019542244807 -1206.12076298457 0.493702284943 -1206.12069902929 0.000063955281 -1196.89556875847 9.225130270816 -1205.93536238645 -9.039793627979 -1206.76731566279 -0.831953276340 -1207.00722424008 -0.239908577295 -1207.08267505003 -0.075450809950 -1207.10894366802 -0.026268617987 -1207.11445324118 -0.005509573161 -1207.11541013901 -0.000956897828 -1207.11546270878 -0.000052569774 -1207.11547161398 -0.000008905195 -1207.11547223427 -0.000000620289 -1207.11547227111 -0.000000036838 -1207.11547228386 -0.000000012755 -1207.11547228433 -0.000000000465 -1207.11547228444 -0.000000000113 -1207.11547228439 0.000000000047 -1207.11547228 21 1.202562114523e+03 -7.067301508629e+03 2.537380726770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -1.55282339e-01 -2.11048480e+00 -1.18200277e+00 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 8 8 8 8 8 8 7 7 7 7 7 7 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 0.008541842 0.007626715 0.016069675 0.013898288 0.021696796 -0.010037931 0.030840600 -0.003715517 -0.006980602 -0.001795869 -0.018943752 0.022152357 0.023950397 0.063652335 0.026729745 -0.080299750 0.017719897 0.023006807 -0.017927482 0.001080568 0.001783953 0.007385726 -0.022623952 0.012582754 -0.005134914 0.004611357 -0.000368868 0.019329876 0.003551782 -0.005381447 0.006016971 -0.014268256 -0.002724593 -0.001418114 0.009645583 0.010776196 -0.018221433 0.009178043 -0.001468780 -0.011996141 0.005208771 0.000590858 -0.014144722 -0.014485645 0.001033489 -0.000383207 -0.006504679 -0.000170701 0.006705203 -0.011978183 -0.010557235 -0.007526143 -0.004853970 -0.001290583 -0.015366382 -0.054842194 -0.037470672 0.005411493 0.011786612 -0.003763239 0.075369962 -0.016976488 -0.019208018 -0.010002591 0.012213248 -0.005841316 0.004309770 -0.001659387 -0.004264933 -0.009697894 -0.009540044 -0.009726750 -0.001489496 -0.002100878 0.006414495 -0.002744772 0.006252219 0.005631189 0.008538479 -0.002694318 -0.003381509 0.000294863 0.004280615 -0.006300521 -0.003762480 0.006966312 -0.000746641 0.001998194 -0.000105564 -0.001751654 -0.003200505 -0.001728101 -0.001300231 0.006287050 0.000634435 0.000794479 0.001519730 -0.002674832 0.000319977 0.002760884 -0.001805608 0.000898617 -0.003852618 0.003009769 0.004315037 0.000013807 0.004838415 -0.005873930 -0.006080803 -0.001238107 0.007592364 0.001532841 0.006506341 -0.001929119 -0.009660660 -0.007720338 -0.000152720 0.080299750 0.016444626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.17233855060 -1207.17236202835 -0.000023477752 -1207.17236137155 0.000000656797 -1207.17236229585 -0.000000924299 -1207.17236233138 -0.000000035524 -1207.17236235364 -0.000000022266 -1207.17236235429 -0.000000000642 -1207.17236235441 -0.000000000128 -1207.17236235435 0.000000000066 -1207.17236235 9 1.201970890409e+03 -7.044992111606e+03 2.526509505202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V -18.794088 -18.778017 -18.767393 -18.754060 -18.747409 -18.744188 -14.103262 -14.065472 -14.063704 -14.063119 -14.046060 -14.024612 -10.049517 -10.032795 -10.026434 -10.002529 -10.002522 -9.979825 -9.966411 -9.960741 -9.950407 -9.937815 -9.933438 -0.999622 -0.988079 -0.974350 -0.952151 -0.945794 -0.931407 -0.924532 -0.913610 -0.896204 -0.865547 -0.847560 -0.776191 -0.731610 -0.711026 -0.700925 -0.666205 -0.638687 -0.618206 -0.604571 -0.574917 -0.554726 -0.544599 -0.532253 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0.05640 -0.02735 0.16723 1.17441 0.81429 0.78351 0.13216 0.83732 0.85574 0.81818 0.15681 0.08933 0.15812 1.17411 0.81405 0.74292 0.34570 0.92173 0.83769 0.90159 -0.01977 -0.00619 0.18913 1.17447 0.81395 0.78265 0.17751 0.88964 0.82612 0.79466 0.08020 0.12509 0.16488 1.17422 0.81440 0.73571 0.70862 0.85159 0.90955 0.93847 0.11543 0.16707 0.19690 1.17440 0.81438 0.78345 0.17880 0.84528 0.87288 0.81882 0.16272 0.00488 0.13223 0.50446 0.20125 0.51599 0.21187 0.51861 0.24298 0.51289 0.22498 0.51159 0.28116 0.51460 0.26586 0.48362 0.15496 0.47501 0.16662 0.50974 0.24524 0.50493 0.23413 0.50950 0.24269 0.48381 0.16142 0.49198 0.17821 0.49182 0.17753 0.48697 0.17593 0.47397 0.15817 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 O O O O O O N N N N N N 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 -0.271662 -0.453231 -0.445612 -0.443798 -0.245099 -0.278423 -0.244768 -0.206558 -0.094976 -0.237063 -0.543477 -0.607522 -0.090532 -0.204184 -0.144286 -0.045211 -0.355793 0.174464 0.180136 0.099040 0.170839 -0.611951 0.212151 0.294298 0.272140 0.238408 0.262132 0.207250 0.219544 0.361422 0.358369 0.245021 0.260942 0.247809 0.354775 0.329812 0.330642 0.337094 0.367858 0.00000 -1.35042605e+00 -1.72911567e+00 -2.20729319e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4324 -4.3950 -5.6104 7.9104 -141.1291 -132.6511 -130.5443 12.5578 -6.7122 6.8809 -6.3543 2.1237 4.2305 12.5578 -6.7122 6.8809 -68.3790 -82.1388 -16.5711 -78.3821 21.7755 -29.7425 -33.9702 22.5559 -41.3360 -6.8285 -6066.9427 -2459.8952 -1132.0194 315.1812 12.2762 -11.3396 -140.6247 -177.8438 -189.1209 -1210.1539 -1156.8334 -623.6624 -2.4525 -77.2160 109.1576 0 -1207.1723624 9.378E-9 2.641E-5 -4.7242506,1.5789541,3.1452965,9.3364245,-4.9903202,5.1157683 C01 [X(C11H16N6O6)] -1.350426 -1.7291157 -2.2072932 @ -0.000010738 0.000029728 -0.000005036 0.000064447 -0.000008565 -0.000016052 0.000020663 -0.000032465 0.000084643 0.000020477 -0.000006328 0.000004151 -0.000003237 0.000002312 0.000016081 0.000046020 -0.000010008 -0.000019405 0.000006710 -0.000049278 -0.000035369 0.000009352 -0.000032036 0.000025329 -0.000018588 -0.000008956 0.000006441 -0.000003196 -0.000051372 -0.000006892 -0.000045951 0.000007253 0.000002397 0.000003930 -0.000003979 -0.000012128 0.000006238 -0.000005616 0.000036127 -0.000040144 -0.000006648 0.000026006 0.000002760 0.000011102 -0.000010266 0.000041263 -0.000025024 -0.000016265 0.000005959 0.000021975 0.000008456 0.000010766 0.000031710 0.000023897 -0.000029627 0.000020767 0.000014743 -0.000009000 -0.000020252 -0.000079594 -0.000068840 0.000038673 0.000036063 0.000038382 0.000016356 0.000065643 0.000021133 -0.000002765 0.000008180 -0.000004872 0.000004497 0.000002762 0.000005474 -0.000009339 0.000002359 -0.000019701 0.000004316 -0.000022797 -0.000012887 0.000001501 -0.000014905 -0.000002906 -0.000001744 -0.000006179 -0.000007026 -0.000000786 -0.000014809 -0.000033944 0.000033614 -0.000012229 -0.000019130 0.000048402 -0.000056523 -0.000020642 0.000018749 -0.000040071 -0.000042771 -0.000007114 -0.000011762 0.000027391 -0.000014423 0.000021458 -0.000012539 0.000004698 -0.000006891 0.000034243 -0.000007531 0.000039395 0.000040582 -0.000001365 -0.000033149 0.000000181 0.000003718 0.000002876 -0.000000233 0.000006223 -0.000006687 312.1542999999998 AuxInfo=1/0/N:22,17,16,20,15,14,18,21,13,23,19,12,11,9,8,7,10,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,21.1,22.1/rA:39OOOOO1O1NNN2NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s1s7;s2s13;s3s14;s1s15;s4s16;s7s9;s5s7s8;s8s18;s6s10s20;s8;s9s10s12;s13;s14;s15;s16;s17;s17;s2;s3;s22;s22;s22;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000278197 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H16N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1542999999998 0 1 AuxInfo=1/0/N:22,17,16,20,15,14,18,21,13,23,19,12,11,9,8,7,10,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,21.1,22.1/rA:39OOOOO1O1NNN2NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s1s7;s2s13;s3s14;s1s15;s4s16;s7s9;s5s7s8;s8s18;s6s10s20;s8;s9s10s12;s13;s14;s15;s16;s17;s17;s2;s3;s22;s22;s22;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19339.inp" -scrdir="/scratch/" chk=000278197-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 000278197 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 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 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 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| 0.000177 0.000050 0.146106 0.027276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.692719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2109.3393135418 262 616 262 86 86 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 39 39 39 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 0 312.1542999999998 AuxInfo=1/0/N:22,17,16,20,15,14,18,21,13,23,19,12,11,9,8,7,10,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,21.1,22.1/rA:39OOOOO1O1NNN2NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s1s7;s2s13;s3s14;s1s15;s4s16;s7s9;s5s7s8;s8s18;s6s10s20;s8;s9s10s12;s13;s14;s15;s16;s17;s17;s2;s3;s22;s22;s22;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.272733 0.000000 3.274108 2.628441 0.000000 2.874375 5.698357 4.317205 0.000000 3.748818 4.635857 6.359090 6.252923 0.000000 6.742828 7.944465 8.898163 8.255457 5.582222 0.000000 2.439663 3.554630 4.745220 4.985628 2.412586 4.716001 0.000000 4.442201 5.615009 7.008559 6.609331 2.400063 3.182418 2.266256 0.000000 3.587618 4.555185 4.829632 5.171949 4.811984 4.226716 2.465488 3.613339 0.000000 5.682676 6.774678 7.230776 6.966475 5.856993 2.361965 4.057359 3.767352 2.409529 0.000000 7.026630 8.090437 8.398573 8.037136 7.227989 2.758295 5.488192 5.028462 3.678666 1.430887 0.000000 5.664405 6.472865 6.207255 6.467774 7.100281 4.715771 4.815189 5.514856 2.361893 2.356836 2.671681 0.000000 1.463798 2.409883 3.487704 4.306360 2.952204 6.148805 1.467248 3.664610 3.136629 5.213182 6.620483 5.424538 0.000000 2.417764 1.471439 2.506882 4.841976 4.276506 6.772206 2.526061 4.720900 3.130593 5.431231 6.743122 5.093244 1.551312 0.000000 2.419213 2.517506 1.461290 3.886593 5.449725 7.457900 3.515550 5.737388 3.378289 5.782190 6.974213 4.899837 2.499446 1.583050 0.000000 1.499833 3.547004 2.524636 2.461907 5.085539 7.070727 3.255226 5.323586 3.300570 5.546722 6.755773 4.926638 2.399272 2.473938 1.548294 0.000000 2.422416 4.562774 2.873557 1.467537 6.155695 8.346679 4.634691 6.604046 4.713411 6.832427 7.955630 6.055946 3.679445 3.798231 2.619311 1.527679 0.000000 3.283557 4.425760 5.255107 5.322158 3.533024 3.688610 1.396606 2.281860 1.371141 2.674302 4.103090 3.568639 2.590600 3.148158 3.846354 3.592878 5.025628 0.000000 3.403480 4.489721 6.005388 5.873877 1.257261 4.510786 1.444554 1.407426 3.648973 4.604273 5.985235 5.885380 2.531468 3.772559 4.881706 4.511499 5.747021 2.320939 0.000000 4.398005 5.594534 6.642651 6.327729 3.526992 2.453917 2.262091 1.409904 2.483401 2.382861 3.708582 4.141785 3.701564 4.445510 5.247965 4.890999 6.246031 1.408863 2.302899 0.000000 5.597203 6.781333 7.636315 7.182031 4.895335 1.270877 3.620160 2.581928 2.963160 1.471186 2.487498 3.748623 5.003580 5.554363 6.192741 5.848258 7.164519 2.468669 3.705048 1.428116 0.000000 5.743433 6.889276 8.423121 7.801102 2.996018 3.268419 3.682837 1.465864 4.994096 4.653493 5.695560 6.686950 5.007704 6.118257 7.184212 6.721827 7.931437 3.710009 2.524734 2.578111 3.237083 0.000000 4.852179 5.822920 5.981291 6.069350 5.811727 3.665381 3.624825 4.148060 1.348130 1.401302 2.418255 1.367086 4.467543 4.422657 4.557075 4.450581 5.741845 2.290527 4.576299 2.777161 2.545234 5.333733 0.000000 2.073989 2.388781 3.977223 4.901188 2.458607 6.714320 2.059783 3.881587 4.147520 6.072216 7.498225 6.468587 1.102452 2.204128 3.308633 3.275717 4.331145 3.401223 2.534142 4.276136 5.665097 5.041010 5.452136 0.000000 3.258854 2.132392 3.274457 5.610835 4.526910 6.195847 2.576687 4.509640 2.636056 4.776199 6.029147 4.443012 2.214448 1.102407 2.230868 3.180280 4.614124 2.801561 3.823486 4.038984 4.991805 5.900686 3.791394 2.906995 0.000000 3.318667 3.249541 2.051284 4.418737 6.187467 7.375178 4.020543 6.103505 3.155364 5.452555 6.502412 4.185962 3.311265 2.234928 1.100674 2.194929 3.193301 3.983176 5.454274 5.378501 6.107288 7.568882 4.116091 4.221564 2.385769 0.000000 2.124511 4.290154 3.398061 2.675238 5.262536 6.312088 3.192682 5.002704 2.600901 4.666589 5.798681 4.011054 2.833277 2.980372 2.186613 1.106579 2.174454 3.105070 4.469305 4.340389 5.102802 6.397659 3.575335 3.853812 3.360474 2.369167 0.000000 2.656342 4.313331 2.618510 2.138334 6.261988 9.114673 5.026174 7.080015 5.469255 7.691540 8.878964 6.970037 3.835972 3.907353 2.859561 2.169310 1.107135 5.652960 6.052990 6.885974 7.926919 8.379742 6.601997 4.244542 4.872789 3.631567 3.089947 0.000000 3.399269 5.144373 3.016823 2.060922 7.134225 8.825930 5.411610 7.383177 5.030146 7.096211 8.092324 5.970031 4.519614 4.352238 2.914323 2.173517 1.101893 5.598478 6.625152 6.856697 7.630664 8.747466 5.907704 5.260755 5.040216 3.148954 2.538509 1.794328 0.000000 4.122169 0.990937 2.717679 6.365417 5.504455 8.419248 4.301519 6.313191 4.923120 7.111854 8.349754 6.591240 3.282197 2.026508 2.825620 4.131924 5.112561 4.984840 5.289526 6.170751 7.251017 7.594052 6.094852 3.355434 2.336400 3.293900 4.818826 4.867422 5.526356 0.000000 3.180721 2.113364 0.996409 4.582245 5.944427 9.105623 4.668708 6.917231 5.234935 7.638441 8.888435 6.869310 3.276147 2.465368 1.996382 2.893130 3.238237 5.419851 5.778591 6.748928 7.869581 8.271117 6.480006 3.491706 3.392173 2.833710 3.894663 2.719397 3.633629 2.354047 0.000000 6.536607 7.295225 8.974305 8.701664 3.743089 3.076146 4.282289 2.124443 5.334547 4.702480 5.603576 6.830169 5.642169 6.565754 7.720742 7.427480 8.728025 4.144792 3.245106 2.924160 3.278649 1.102795 5.519060 5.687085 6.185018 8.012295 7.072885 9.186332 9.494360 7.900476 8.841108 0.000000 5.809995 6.874548 8.560197 7.960072 2.528913 4.370205 3.946928 2.078959 5.681887 5.653705 6.758896 7.566718 5.076337 6.295180 7.437525 6.968942 8.102105 4.329602 2.561907 3.425996 4.280632 1.101918 6.200592 4.874896 6.216940 7.957974 6.802730 8.421648 9.005019 7.636907 8.283926 1.803310 0.000000 6.138245 7.687441 8.984209 7.853552 3.754295 3.059093 4.287714 2.123853 5.332299 4.690174 5.585156 6.822532 5.623303 6.798783 7.699343 7.055580 8.166336 4.142038 3.249714 2.918168 3.265814 1.102712 5.511791 5.751514 6.614970 8.048317 6.618206 8.699503 8.955250 8.419891 8.895059 1.789902 1.803065 0.000000 2.442620 5.513174 4.578463 0.991978 5.478889 7.908108 4.513689 6.011892 5.129310 6.869040 8.023413 6.697902 3.886905 4.711081 4.061795 2.590704 2.001454 5.020057 5.216905 5.917867 6.880493 7.124451 6.102106 4.342629 5.518980 4.748065 2.871671 2.426882 2.877257 6.291726 4.660561 8.074709 7.192333 7.181085 0.000000 7.679256 8.451297 8.995555 8.917540 7.493875 2.688530 5.909776 5.232708 4.275241 2.017019 1.032339 3.379494 7.107991 7.188462 7.583713 7.493851 8.772087 4.566540 6.280854 4.009673 2.712896 5.742730 3.092081 7.912590 6.378188 7.114577 6.599208 9.647407 8.942794 8.662246 9.439815 5.451789 6.821189 5.699580 8.858393 0.000000 7.347612 8.753304 8.985049 8.128833 7.488686 2.704147 5.902729 5.231383 4.267144 2.017489 1.032475 3.372184 7.078496 7.372618 7.545810 7.131885 8.230705 4.558666 6.274815 4.008255 2.718556 5.746119 3.085600 7.939941 6.757212 7.136850 6.126756 9.194196 8.386920 9.091769 9.466704 5.727973 6.820515 5.436908 8.087877 1.679998 0.000000 5.460145 6.119013 5.533832 6.102526 7.369418 5.640566 4.987622 6.058421 2.566147 3.282829 3.685790 1.015643 5.322566 4.780477 4.340169 4.504584 5.537495 3.917203 6.214921 4.756484 4.590824 7.334204 2.061013 6.395194 4.208597 3.490956 3.667773 6.426816 5.318816 6.159653 6.283366 7.540889 8.136043 7.530364 6.450039 4.373115 4.355559 0.000000 6.620245 7.461214 7.210023 7.297181 7.857004 4.709186 5.661519 6.069805 3.265115 2.493360 2.215783 1.021161 6.380794 6.092743 5.917148 5.902773 6.978594 4.340587 6.615352 4.662171 3.964545 7.105378 2.050084 7.408289 5.399918 5.178152 4.944508 7.926670 6.849275 7.557971 7.886255 7.159992 8.060739 7.147338 7.536779 2.893457 2.883414 1.793339 0.000000 C11H16N6O6 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 0 312.1542999999998 AuxInfo=1/0/N:22,17,16,20,15,14,18,21,13,23,19,12,11,9,8,7,10,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,21.1,22.1/rA:39OOOOO1O1NNN2NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s1s7;s2s13;s3s14;s1s15;s4s16;s7s9;s5s7s8;s8s18;s6s10s20;s8;s9s10s12;s13;s14;s15;s16;s17;s17;s2;s3;s22;s22;s22;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3583225 0.1851166 0.1511323 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= 14535 NPrTT= 75222 LenC2= 12646 LenP2D= 40042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.12D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1206.69801305921 -1206.63049695126 0.067516107954 -1206.88097730203 -0.250480350775 -1203.82141272790 3.059564574130 -1206.79436888607 -2.972956158172 -1207.07850655022 -0.284137664149 -1207.09838163898 -0.019875088754 -1207.16860200974 -0.070220370765 -1207.17168447653 -0.003082466789 -1207.17236843381 -0.000683957283 -1207.17241836494 -0.000049931131 -1207.17242782417 -0.000009459223 -1207.17238884081 0.000038983360 -1207.17239006861 -0.000001227803 -1207.17238916500 0.000000903610 -1207.17239067149 -0.000001506486 -1207.17239075200 -0.000000080513 -1207.17239075860 -0.000000006604 -1207.17239075889 -0.000000000286 -1207.17239075896 -0.000000000075 -1207.17239075896 0.000000000008 -1207.17239076 21 1.201970684057e+03 -7.044991541146e+03 2.526509152789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 770000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.94D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.62D+02 3.51D+00. 117 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 7.06D-01 6.61D-02. 117 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.19D-04 1.60D-03. 97 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.04D-07 3.00D-05. 16 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 9.25D-12 3.20D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.85D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.915 6.093 212.407 -11.023 5.968 121.518 432.421 21.316 413.940 -35.298 18.648 193.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5843.800S 2018-03-25T18:36:12.000+02:00 -18.79410 -18.77802 -18.76739 -18.75406 -18.74741 -18.74419 -14.10326 -14.06547 -14.06371 -14.06312 -14.04607 -14.02465 -10.04953 -10.03280 -10.02643 -10.00253 -10.00252 -9.97983 -9.96641 -9.96074 -9.95041 -9.93781 -9.93344 -0.99962 -0.98808 -0.97435 -0.95215 -0.94579 -0.93141 -0.92453 -0.91361 -0.89621 -0.86555 -0.84756 -0.77619 -0.73161 -0.71103 -0.70092 -0.66621 -0.63869 -0.61821 -0.60457 -0.57492 -0.55473 -0.54460 -0.53225 -0.52127 -0.50871 -0.50599 -0.49237 -0.48406 -0.47908 -0.46252 -0.45907 -0.44937 -0.43969 -0.43268 -0.42160 -0.40944 -0.40705 -0.39699 -0.37888 -0.37646 -0.37246 -0.36815 -0.36064 -0.35536 -0.35486 -0.34850 -0.32376 -0.32141 -0.29584 -0.28791 -0.27769 -0.27398 -0.26960 -0.25943 -0.25766 -0.25368 -0.25025 -0.23832 -0.23573 -0.23189 -0.22094 -0.20637 -0.18123 -0.07092 -0.04425 -0.00605 -0.00166 0.01396 0.04100 0.04346 0.05994 0.06411 0.06534 0.07373 0.07922 0.08138 0.08845 0.09461 0.09831 0.11088 0.11344 0.11836 0.12387 0.12900 0.13175 0.13869 0.15054 0.15368 0.15742 0.16201 0.16679 0.16862 0.17413 0.18071 0.19504 0.19988 0.20790 0.20837 0.21636 0.22138 0.22845 0.23684 0.24093 0.24256 0.25674 0.26627 0.27723 0.28591 0.29417 0.30005 0.30407 0.30531 0.31430 0.31923 0.32428 0.32723 0.33217 0.34591 0.35128 0.36076 0.36364 0.36933 0.38036 0.38972 0.39786 0.40166 0.40668 0.41473 0.41670 0.42623 0.43840 0.45107 0.45570 0.46746 0.47550 0.48345 0.49514 0.50037 0.50857 0.51845 0.52172 0.53632 0.53910 0.54982 0.56719 0.57758 0.61464 0.61931 0.62594 0.63586 0.64460 0.66148 0.66442 0.69077 0.70370 0.70577 0.73613 0.73997 0.75855 0.76056 0.77462 0.78581 0.79418 0.80455 0.81451 0.82472 0.83862 0.84752 0.85432 0.86420 0.88363 0.89057 0.89320 0.89690 0.90538 0.91065 0.91747 0.93745 0.95223 0.95769 0.97030 0.97896 0.99260 0.99754 1.02262 1.03969 1.04675 1.05772 1.06972 1.07996 1.08715 1.10183 1.10667 1.12127 1.14085 1.14487 1.15412 1.16314 1.18960 1.20498 1.24064 1.26263 1.27018 1.33539 1.38026 1.42360 1.43944 1.51049 1.53203 1.58189 1.61401 1.66962 1.68505 1.73070 1.80822 1.82976 22.30475 22.38858 22.41388 22.44981 22.51968 22.54268 22.56127 22.59739 22.61543 22.65598 22.71318 31.37480 31.42973 31.45354 31.49046 31.53916 31.56775 41.46175 41.49829 41.53580 41.54794 41.55829 41.56259 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 O O O O O O N N N N N N 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 -0.271651 -0.453230 -0.445607 -0.443802 -0.245108 -0.278469 -0.244753 -0.206643 -0.094806 -0.236920 -0.543496 -0.607419 -0.090778 -0.204258 -0.144359 -0.045069 -0.355753 0.174500 0.180153 0.099239 0.170798 -0.611891 0.211772 0.294290 0.272229 0.238426 0.262111 0.207228 0.219533 0.361431 0.358364 0.245000 0.260942 0.247790 0.354773 0.329818 0.330647 0.337100 0.367871 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 22 23 O O O O O O N N N N N N C C C C C C C C C C C -0.271651 -0.091799 -0.087244 -0.089030 -0.245108 -0.278469 -0.244753 -0.206643 -0.094806 -0.236920 0.116969 0.097551 0.203512 0.067971 0.094067 0.217042 0.071007 0.174500 0.180153 0.099239 0.170798 0.141841 0.211772 0.00000 -1.47562763e+00 -2.24819332e+00 -1.56652182e+00 2.25915327e+02 6.09272123e+00 2.12406830e+02 -1.10232058e+01 5.96750255e+00 1.21517999e+02 -3.6540 -0.0005 0.0001 0.0002 5.4187 7.1553 20.8305 33.4320 38.6287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7564 33.4253 38.5913 58.1597 65.6342 78.4896 85.0113 97.2136 100.7576 121.9903 124.3317 158.0611 189.2068 200.7761 213.2836 222.7847 233.0676 263.7783 291.6911 298.4612 315.0875 322.3888 332.6255 350.0413 373.2868 387.6449 411.0414 423.2535 435.6542 451.6716 489.0801 503.5237 535.0125 559.2018 587.3698 609.0046 627.9521 650.9033 655.6570 684.8039 693.0973 706.1345 716.6489 733.8953 737.2211 768.9874 791.4928 823.2470 844.3855 874.6832 909.5800 936.8013 956.7500 965.7809 975.8130 1001.8498 1020.7400 1026.1257 1038.1121 1068.8818 1090.5017 1106.8846 1119.4741 1130.1688 1169.5504 1187.9955 1194.3784 1200.0200 1225.6372 1246.7007 1254.3892 1270.6041 1280.0317 1283.6850 1289.5853 1310.7092 1324.4370 1343.2126 1356.4817 1375.3923 1384.2212 1387.0628 1393.5943 1420.3256 1452.4370 1458.6927 1472.3567 1482.7582 1491.9989 1507.0321 1550.0666 1595.0442 1669.6033 1684.2978 1684.5936 3000.3245 3002.8915 3017.8067 3057.1290 3079.2390 3081.7518 3094.8348 3094.9332 3118.5003 3379.4204 3474.8759 3485.2078 3513.5092 3552.2497 3567.7720 3695.1127 3.9671 6.7159 4.0631 2.6048 1.4093 3.0495 3.9548 2.9273 3.4945 3.5828 2.8015 3.1579 5.5533 4.0014 3.5701 6.1414 1.5959 4.8304 5.0904 5.1708 5.6480 5.0613 4.5566 3.0676 9.4858 5.1022 6.8701 7.0223 1.2811 4.4458 1.1778 3.6777 7.8335 1.1448 4.8582 7.0890 3.9449 2.0329 2.4262 7.1709 7.0694 7.5126 8.5717 7.5289 6.9319 4.5486 3.2759 4.6442 5.5828 1.7046 3.1458 5.5388 5.4264 2.5784 3.1753 3.4262 3.0101 4.2449 4.4100 3.9268 3.8473 1.9658 3.0346 1.2976 3.6610 1.3157 1.2509 1.1718 3.6120 1.4073 3.0149 1.4698 1.3221 1.1637 1.3630 1.3456 3.3608 1.3167 1.5087 1.2054 1.2966 1.5872 3.0235 2.6284 1.0900 1.8440 1.0424 1.2521 2.0795 2.7618 5.3796 2.9761 3.5070 1.8132 4.4791 1.0676 1.0328 1.0812 1.0873 1.0859 1.0887 1.0994 1.1025 1.1020 1.0441 1.0645 1.0971 1.0464 1.0658 1.0662 1.1030 0.0010 0.0044 0.0036 0.0052 0.0036 0.0111 0.0168 0.0163 0.0209 0.0314 0.0255 0.0465 0.1171 0.0950 0.0957 0.1796 0.0511 0.1980 0.2552 0.2714 0.3304 0.3099 0.2970 0.2215 0.7788 0.4517 0.6839 0.7412 0.1433 0.5344 0.1660 0.5494 1.3211 0.2109 0.9875 1.5491 0.9165 0.5075 0.6145 1.9813 2.0009 2.2071 2.5938 2.3892 2.2197 1.5848 1.2091 1.8545 2.3452 0.7684 1.5334 2.8639 2.9266 1.4170 1.7814 2.0261 1.8478 2.6334 2.8001 2.6433 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