Gaussian 09 GINC-KIMIK2125 CBGUSER 000042636 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.14939999999984 0 1 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21807.inp" -scrdir="/scratch/" chk=000042636.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000042636 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 6 7 8 8 9 10 13 11 12 14 15 17 19 11 20 21 12 22 23 24 25 26 27 15 16 28 29 30 17 18 31 19 19 32 1.3844 1.3844 1.2586 1.2586 1.466 1.4684 1.3994 1.4679 1.4682 1.4625 1.3389 1.3388 1.4121 1.5307 1.0971 1.0969 1.5304 1.0961 1.0977 1.0985 1.0968 1.0968 1.0985 1.4181 1.4171 1.0957 1.0957 1.096 1.4579 1.4197 1.0905 1.407 1.4068 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 10 11 11 12 1 1 2 2 3 4 4 4 11 11 20 4 4 4 12 12 22 5 5 5 9 9 24 5 5 5 10 10 26 4 4 15 5 5 5 28 28 29 6 6 13 13 13 18 7 7 15 16 16 19 8 8 17 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 10 13 13 12 14 14 15 17 3 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 15 16 16 28 29 30 29 30 30 13 17 17 18 31 31 15 19 19 19 32 32 17 18 18 111.8656 115.6394 119.7323 118.0254 109.8873 110.5413 110.5251 105.8836 105.8845 121.4104 119.2993 119.2903 110.5498 109.9793 110.7671 109.0936 107.9556 108.4338 110.5292 111.5645 109.1773 108.1591 110.1709 107.1803 111.0741 110.645 110.0285 109.4953 108.2101 107.281 111.0204 109.9865 110.6951 108.1992 109.5189 107.316 124.8222 122.1314 113.0464 110.5169 110.5195 112.2888 106.6224 108.344 108.3492 128.8185 108.1809 123.0006 123.952 118.9246 117.1195 108.1855 129.4677 122.3468 123.279 116.7986 119.9223 122.0874 123.5373 114.3752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 1 1 1 1 2 2 3 3 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 16 16 4 4 15 15 6 6 13 13 13 13 31 31 7 7 15 15 16 16 32 32 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 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 17 17 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 17 11 20 21 11 20 21 12 22 23 12 22 23 15 16 15 16 9 24 25 9 24 25 10 26 27 10 26 27 28 29 30 28 29 30 13 17 15 19 17 18 17 18 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 6 17 6 17 18 31 18 31 7 19 7 19 19 32 19 32 8 18 8 18 8 17 8 17 0.0098 -0.0065 -49.587 70.9439 -169.2081 159.4483 -80.0208 39.8272 49.6366 170.0231 -71.7006 -158.8817 -38.4952 79.7811 29.9602 -149.999 -120.325 59.7158 -60.0158 61.8131 -179.813 177.7273 -60.4438 57.9301 60.0459 179.7678 -61.8105 -177.6875 -57.9656 60.4561 -177.9521 -60.1648 60.9457 60.1657 177.9529 -60.9365 -180.0 -0.0088 0.0008 -179.9986 179.872 0.0108 -0.1586 179.9802 53.7706 -68.7263 174.6451 -67.2876 170.2155 53.5869 175.0717 52.5749 -64.0538 -53.8144 -174.5971 68.7258 -176.2171 63.0002 -53.6769 66.9325 -53.8502 -170.5273 0.033 -179.957 179.9954 0.0054 179.9604 0.6985 -0.0032 -179.2651 0.0052 -179.9954 179.997 -0.0035 -0.0011 -179.8698 179.273 -0.5957 0.1254 179.9983 -179.874 -0.001 179.8741 0.0033 -0.2611 179.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8598 LenP2D= 28265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00570 0.00722 0.00867 0.01001 0.01325 0.01461 0.01686 0.01794 0.01841 0.01852 0.01867 0.01921 0.01958 0.01985 0.02180 0.02217 0.02767 0.04275 0.04632 0.04781 0.04849 0.05500 0.05729 0.06126 0.06226 0.07092 0.07556 0.07947 0.08698 0.08984 0.09082 0.09159 0.09261 0.09819 0.09974 0.12920 0.14857 0.15200 0.15972 0.16013 0.16053 0.16189 0.16569 0.17871 0.21761 0.22199 0.23615 0.24369 0.25002 0.25060 0.25300 0.26695 0.27928 0.28057 0.29385 0.31996 0.32378 0.33650 0.33846 0.33904 0.33973 0.34011 0.34033 0.34057 0.34092 0.34151 0.34164 0.34331 0.34480 0.34825 0.35461 0.35944 0.36104 0.36293 0.37645 0.39519 0.40906 0.42148 0.43298 0.44085 0.44773 0.45590 0.47258 0.53813 0.55497 0.60034 0.74728 0.80107 0.81824 RFO step: Lambda=-5.07298297D-07. 1 2 3 0.00131713 0.00000114 0.00000000 0.00000334 0.00000327 0.00000327 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 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 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 2.70096 2.75039 2.45837 2.44653 2.81369 2.80380 2.60713 2.79651 2.79030 2.79088 2.56755 2.58163 2.74699 2.90956 2.09555 2.07563 2.91765 2.07658 2.09431 2.11569 2.08827 2.08949 2.11831 2.76695 2.69237 2.08686 2.08640 2.11275 2.77223 2.67230 2.06189 2.70679 2.64986 2.06792 1.95696 1.95481 2.18302 2.13595 1.92187 1.97086 1.96851 1.82895 1.80351 2.16454 2.05864 2.06000 1.93757 1.88076 1.92292 1.89506 1.92085 1.90579 1.92955 1.93010 1.90614 1.89090 1.90725 1.89951 1.92518 1.95509 1.90211 1.90659 1.89170 1.88164 1.93518 1.90343 1.95500 1.89061 1.89724 1.88055 2.14055 2.14738 1.99508 1.91358 1.91120 1.97732 1.88417 1.88813 1.88703 2.23425 1.91164 2.13714 2.14869 2.09355 2.04052 1.92370 2.27444 2.08501 2.14760 2.09093 2.04459 2.13812 2.09232 2.05271 0.00299 -0.00053 -0.94603 1.12705 -3.07844 2.34017 -1.86993 0.20776 0.93794 3.03214 -1.16116 -2.34375 -0.24955 1.84033 -0.28737 2.87524 3.01309 -0.10748 -1.03113 1.09665 -3.10594 3.03436 -1.12105 0.95955 1.03333 3.11365 -1.08948 -3.03085 -0.95053 1.12952 -3.07228 -1.00806 1.09987 1.01812 3.08234 -1.09292 -3.12747 -0.00412 -0.00203 3.13072 -3.13740 0.01396 0.00424 -3.12759 0.98487 -1.17132 3.06601 -1.07958 3.04741 1.00156 3.11848 0.96229 -1.08356 -0.98188 -3.06990 1.17446 -3.09945 1.09572 -0.94311 1.11656 -0.97146 -3.01029 0.01456 -3.10666 3.13681 0.01560 3.10715 -0.06659 -0.01502 3.09442 0.00411 -3.12974 3.12867 -0.00518 0.00382 3.13362 -3.10653 0.02327 0.01225 -3.13890 -3.13888 -0.00684 3.14010 0.00780 0.01000 -3.12230 -0.00016 0.00024 0.00012 0.00013 0.00005 0.00002 0.00015 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00009 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00004 0.00002 0.00001 0.00004 0.00009 0.00001 0.00002 0.00002 0.00005 0.00007 0.00001 -0.00002 0.00011 -0.00008 0.00000 -0.00007 -0.00004 0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00013 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00008 -0.00007 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00023 0.00038 -0.00006 -0.00012 -0.00012 0.00002 -0.00024 -0.00020 -0.00007 -0.00024 -0.00030 -0.00024 -0.00032 -0.00001 0.00000 0.00011 0.00010 0.00003 -0.00003 0.00013 0.00005 0.00003 0.00002 0.00021 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-0.00005 -0.00013 -0.00030 0.00015 -0.00048 -0.00059 -0.00048 -0.00084 -0.00095 -0.00085 -0.00093 -0.00104 -0.00094 0.00037 0.00009 0.00078 0.00051 0.00010 0.00001 -0.00031 -0.00041 -0.00049 -0.00059 -0.00026 -0.00036 -0.00004 0.00024 0.00005 0.00033 -0.00035 -0.00014 -0.00024 -0.00002 0.00043 0.00022 0.00015 -0.00006 -0.00007 0.00027 0.00016 0.00019 0.00016 0.00008 0.00039 -0.00011 -0.00012 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00005 -0.00005 0.00006 0.00005 0.00002 -0.00001 0.00009 0.00006 0.00001 0.00002 0.00003 0.00011 0.00012 0.00003 -0.00008 0.00013 -0.00019 -0.00001 -0.00002 0.00018 -0.00028 -0.00026 0.00004 -0.00004 -0.00007 0.00014 -0.00012 0.00000 -0.00004 0.00004 0.00007 0.00009 -0.00016 -0.00013 -0.00001 0.00015 0.00022 -0.00016 0.00016 -0.00042 0.00016 0.00003 -0.00010 0.00002 -0.00011 0.00013 0.00004 0.00002 0.00012 -0.00015 0.00002 0.00004 -0.00009 0.00005 -0.00001 -0.00005 0.00006 0.00007 0.00009 -0.00001 0.00002 -0.00006 -0.00010 0.00023 -0.00014 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-0.00176 -0.00023 -0.00045 -0.00011 -0.00036 -0.00057 -0.00023 -0.00025 -0.00047 -0.00013 0.00014 0.00011 0.00018 0.00010 0.00007 0.00015 0.00012 0.00009 0.00017 0.00225 0.00072 0.00254 0.00101 -0.00054 -0.00048 -0.00083 -0.00077 -0.00178 -0.00169 -0.00050 -0.00041 0.00002 0.00055 -0.00004 0.00048 -0.00068 -0.00033 -0.00079 -0.00044 0.00098 0.00065 0.00047 0.00014 2.70067 2.75104 2.45846 2.44660 2.81373 2.80390 2.60729 2.79621 2.79011 2.79060 2.56726 2.58140 2.74667 2.90956 2.09558 2.07566 2.91770 2.07657 2.09434 2.11587 2.08834 2.08950 2.11842 2.76722 2.69232 2.08691 2.08645 2.11287 2.77246 2.67236 2.06187 2.70709 2.64972 2.06793 1.95675 1.95471 2.18308 2.13583 1.92206 1.97103 1.96870 1.82931 1.80340 2.16453 2.05865 2.06000 1.93758 1.88086 1.92292 1.89504 1.92082 1.90573 1.92964 1.93011 1.90606 1.89085 1.90729 1.89949 1.92541 1.95514 1.90214 1.90658 1.89160 1.88141 1.93523 1.90338 1.95504 1.89071 1.89717 1.88047 2.14069 2.14743 1.99490 1.91376 1.91131 1.97741 1.88404 1.88802 1.88687 2.23443 1.91145 2.13718 2.14881 2.09367 2.04028 1.92386 2.27428 2.08502 2.14778 2.09053 2.04483 2.13811 2.09250 2.05254 0.00288 -0.00147 -0.94591 1.12722 -3.07829 2.34150 -1.86855 0.20913 0.93796 3.03216 -1.16120 -2.34490 -0.25070 1.83913 -0.28688 2.87541 3.01492 -0.10597 -1.03077 1.09719 -3.10562 3.03418 -1.12104 0.95933 1.03295 3.11339 -1.08984 -3.03071 -0.95026 1.12969 -3.07222 -1.00799 1.09987 1.01762 3.08185 -1.09347 -3.12776 -0.00304 -0.00046 3.13218 -3.13820 0.01281 0.00283 -3.12934 0.98463 -1.17177 3.06590 -1.07994 3.04684 1.00132 3.11823 0.96182 -1.08369 -0.98174 -3.06979 1.17464 -3.09935 1.09579 -0.94296 1.11668 -0.97136 -3.01012 0.01681 -3.10594 3.13936 0.01661 3.10662 -0.06707 -0.01585 3.09365 0.00233 -3.13143 3.12817 -0.00559 0.00384 3.13417 -3.10658 0.02376 0.01157 -3.13923 -3.13966 -0.00728 3.14108 0.00845 0.01048 -3.12216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000040 0.006897 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.086998e-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 1 1 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 6 7 8 8 9 10 13 11 12 14 15 17 19 11 20 21 12 22 23 24 25 26 27 15 16 28 29 30 17 18 31 19 19 32 1.4293 1.4554 1.3009 1.2946 1.4889 1.4837 1.3796 1.4799 1.4766 1.4769 1.3587 1.3661 1.4536 1.5397 1.1089 1.0984 1.544 1.0989 1.1083 1.1196 1.1051 1.1057 1.121 1.4642 1.4247 1.1043 1.1041 1.118 1.467 1.4141 1.0911 1.4324 1.4022 1.0943 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 9 9 10 11 11 12 1 1 2 2 3 4 4 4 11 11 20 4 4 4 12 12 22 5 5 5 9 9 24 5 5 5 10 10 26 4 4 15 5 5 5 28 28 29 6 6 13 13 13 18 7 7 15 16 16 19 8 8 17 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 10 13 13 12 14 14 15 17 3 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 15 16 16 28 29 30 29 30 30 13 17 17 18 31 31 15 19 19 19 32 32 17 18 18 112.1258 112.0023 125.0779 122.3809 110.115 112.9222 112.7876 104.7914 103.3333 124.0191 117.9514 118.0295 111.0147 107.7596 110.1751 108.5788 110.0567 109.1937 110.5553 110.5864 109.2139 108.3405 109.2771 108.8339 110.3046 112.0185 108.9827 109.2396 108.3865 107.8098 110.8779 109.0583 112.013 108.324 108.7038 107.7475 122.6445 123.036 114.3097 109.6402 109.5035 113.2921 107.9553 108.1819 108.119 128.0132 109.5291 122.4493 123.1109 119.9518 116.9132 110.2198 130.3159 119.4625 123.0484 119.8017 117.1466 122.5051 119.881 117.6117 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 6 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 1 1 1 1 2 2 3 3 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 16 16 4 4 15 15 6 6 13 13 13 13 31 31 7 7 15 15 16 16 32 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 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 17 17 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 17 11 20 21 11 20 21 12 22 23 12 22 23 15 16 15 16 9 24 25 9 24 25 10 26 27 10 26 27 28 29 30 28 29 30 13 17 15 19 17 18 17 18 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 6 17 6 17 18 31 18 31 7 19 7 19 19 32 19 32 8 18 8 18 8 17 8 0.1712 -0.0302 -54.2034 64.5754 -176.3816 134.082 -107.1392 11.9037 53.7402 173.7289 -66.5294 -134.287 -14.2983 105.4434 -16.4653 164.7391 172.6376 -6.158 -59.0793 62.8333 -177.9572 173.8562 -64.2313 54.9783 59.2053 178.3991 -62.4227 -173.6551 -54.4614 64.7169 -176.0287 -57.7578 63.0178 58.3339 176.6048 -62.6196 -179.1908 -0.2361 -0.1165 179.3768 -179.7597 0.7997 0.2429 -179.1977 56.4287 -67.112 175.6694 -61.8556 174.6038 57.3851 178.6757 55.1351 -62.0835 -56.2577 -175.8921 67.2916 -177.5855 62.7801 -54.0362 63.974 -55.6603 -172.4767 0.8341 -177.9984 179.7262 0.8937 178.0267 -3.8154 -0.8604 177.2974 0.2355 -179.3208 179.2595 -0.2967 0.2188 179.5434 -177.9912 1.3334 0.7018 -179.8456 -179.8444 -0.3918 179.9144 0.4468 0.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14939999999984 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572598 0.000000 4.100698 2.195262 0.000000 4.379162 6.498995 6.507433 0.000000 6.593375 9.330285 9.319444 2.856421 0.000000 1.384351 5.858757 4.844403 3.058300 5.216013 0.000000 1.384352 4.266393 2.718820 4.759764 7.319373 2.293542 0.000000 4.336488 1.258552 1.258622 5.794090 8.644401 4.727586 3.012526 0.000000 4.320006 7.510858 7.194874 1.466038 2.472595 2.960660 5.055741 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13284 0.85856 1.00596 0.91307 0.90430 1.18545 1.21057 0.12978 0.33425 0.41986 1.13266 0.85890 0.98349 0.91845 1.28583 0.97751 1.05967 0.40306 0.22763 0.37193 1.13270 0.85884 0.98869 0.92337 1.22217 1.04948 1.04054 0.35748 0.24539 0.35975 1.15914 0.83107 0.81385 0.74018 0.93967 1.06321 1.08038 0.07847 0.18425 0.27023 1.15939 0.83088 0.83598 0.73210 0.90482 1.02250 1.09301 0.04893 0.17305 0.25137 1.16019 0.82965 0.93229 0.83456 0.92912 0.95508 0.89445 0.13528 0.09814 0.26563 1.16030 0.82952 0.94612 0.83031 0.97778 0.88332 0.89065 0.14938 0.06473 0.25392 1.15950 0.83054 0.89522 0.57911 1.01408 0.96690 0.99612 0.17499 0.05689 0.30661 1.17425 0.81416 0.73414 0.63118 0.88339 0.83605 0.94455 0.06189 0.10191 0.19804 1.17427 0.81412 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-10.2730 -3.5278 -0.6580 10.8818 -134.2312 -114.8965 -107.6467 3.2263 2.5996 -4.4982 -15.3064 4.0283 11.2781 3.2263 2.5996 -4.4982 -224.0180 -19.5158 4.9872 -16.4513 4.0763 -11.3730 21.9428 5.3130 -2.3085 9.1269 -7416.6695 -1238.6278 -257.1823 142.7036 53.4570 -17.5822 1.5594 -19.4776 5.7433 -1439.0538 -1154.1046 -240.9023 -63.8033 -4.9058 4.3580 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 0 250.14939999999984 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739286 0.000000 4.243628 2.291949 0.000000 4.407417 6.460644 6.537058 0.000000 6.584486 9.249938 9.319843 2.901379 0.000000 1.429286 5.976299 4.975720 3.046562 5.177946 0.000000 1.455445 4.394971 2.788351 4.817158 7.349013 2.393364 0.000000 4.474876 1.300912 1.294649 5.788584 8.608325 4.838317 3.102925 0.000000 4.343417 7.609199 7.330631 1.488942 2.478283 2.924568 5.160449 6.778717 0.000000 5.871867 7.124481 7.593110 1.483709 2.487756 4.524476 6.177406 6.679123 2.464474 0.000000 5.318489 8.741547 8.475128 2.496348 1.479852 3.952918 6.245378 7.930622 1.539675 2.896433 0.000000 6.607217 8.333483 8.702747 2.488738 1.476565 5.229258 7.097379 7.850211 2.882726 1.543952 2.423456 0.000000 3.649766 5.116423 5.178415 1.379634 4.246528 2.537763 3.709751 4.409633 2.545857 2.509438 3.691828 3.666466 0.000000 7.710884 10.533911 10.580681 4.314984 1.476868 6.354748 8.554074 9.895419 3.813918 3.820096 2.464459 2.459800 5.614505 0.000000 2.209175 4.865019 4.296699 2.495323 5.149189 1.358688 2.324601 3.857547 3.045474 3.865219 4.217308 4.833359 1.464205 6.443320 0.000000 4.572390 4.176520 4.831975 2.465045 5.172782 3.734837 4.187681 3.791818 3.846012 2.954452 4.906152 4.255766 1.424739 6.512612 2.427210 0.000000 2.213990 3.685472 2.832508 3.837942 6.568701 2.308833 1.366142 2.530330 4.508673 5.074258 5.664118 6.118427 2.569241 7.846810 1.466998 2.838561 0.000000 4.561953 2.762861 3.630968 3.765323 6.534310 4.146943 3.743769 2.471921 5.034232 4.365757 6.144036 5.620586 2.496153 7.851961 2.804058 1.414121 2.424831 0.000000 3.633319 2.361824 2.357531 4.336428 7.164943 3.644610 2.539719 1.453642 5.342855 5.274295 6.499948 6.447063 2.957170 8.469910 2.504163 2.475645 1.432373 1.402245 0.000000 5.000736 8.102135 7.899163 2.110426 2.728763 3.642749 5.798552 7.320341 1.108916 2.727488 2.165239 3.279358 3.155545 4.067938 3.732834 4.307751 5.136985 5.518943 5.901713 0.000000 3.407647 7.409479 6.811599 2.133417 3.429046 2.049546 4.403014 6.438160 1.098378 3.414702 2.176463 3.871916 2.671816 4.628183 2.592145 4.085214 4.000283 5.052582 5.065130 1.799167 0.000000 6.211453 6.546187 7.305493 2.134363 3.421051 4.977920 6.274861 6.273811 3.417906 1.098880 3.870963 2.158483 2.626690 4.609248 4.069697 2.523276 5.046756 3.856321 4.957208 3.744839 4.246277 0.000000 6.419895 7.622043 8.144697 2.124130 2.768664 5.066964 6.748983 7.216954 2.764102 1.108263 3.329732 2.177575 3.129880 4.100402 4.452652 3.501587 5.655037 4.887630 5.831793 2.560744 3.765594 1.795018 0.000000 5.042905 8.541580 8.185614 2.805775 2.164649 3.785055 5.957289 7.700512 2.181763 3.336476 1.119576 2.735152 3.750255 2.797253 4.100094 4.947065 5.453706 6.069347 6.320823 3.090432 2.481436 4.115197 4.038740 0.000000 5.671585 9.615610 9.177850 3.435879 2.115425 4.390059 6.769165 8.732427 2.159892 3.884594 1.105066 3.379220 4.582541 2.672206 4.913986 5.868720 6.355328 7.070459 7.318341 2.457819 2.506195 4.910495 4.127559 1.797621 0.000000 7.673142 8.965081 9.541360 3.429427 2.114014 6.296537 8.098253 8.606165 3.874073 2.163288 3.381248 1.105710 4.549285 2.664250 5.818097 4.910458 7.050131 6.270080 7.237784 4.076881 4.911096 2.488756 2.460368 3.747213 4.210564 0.000000 6.451608 8.091028 8.427440 2.792135 2.162768 5.164485 6.887028 7.605439 3.319772 2.179525 2.731488 1.120959 3.716522 2.796411 4.758925 4.254655 5.943444 5.498730 6.255799 3.993651 4.120377 2.444052 3.094149 2.564958 3.744906 1.798547 0.000000 8.631017 11.024442 11.266335 4.902152 2.120617 7.246920 9.388816 10.490053 4.592687 4.093489 3.412583 2.702678 6.211157 1.104320 7.197582 6.940952 8.579166 8.312626 9.070972 4.706487 5.512434 4.760114 4.228443 3.809360 3.668131 2.431887 3.153371 0.000000 7.943874 11.251427 11.133831 4.902166 2.118701 6.620486 8.927547 10.530858 4.086048 4.600345 2.700498 3.407127 6.219058 1.104073 6.902623 7.247478 8.342329 8.578081 9.095170 4.204606 4.775186 5.499198 4.749150 3.143084 2.433571 3.663605 3.804470 1.786121 0.000000 7.703848 10.531056 10.530136 4.634150 2.176445 6.425253 8.529012 9.883223 4.247328 4.249943 2.805148 2.797541 5.804407 1.118019 6.537317 6.684233 7.872192 7.945250 8.501237 4.740842 4.929792 4.898379 4.766153 2.676243 3.100242 3.084900 2.671260 1.799999 1.799085 0.000000 5.621633 4.753109 5.750508 2.730696 5.064183 4.681371 5.278203 4.613413 4.191585 2.630986 5.114048 3.959793 2.184643 6.363187 3.436720 1.091104 3.926837 2.141740 3.428875 4.520259 4.673202 1.903389 3.064047 5.257319 6.120397 4.392080 4.061527 6.622334 7.179099 6.597653 0.000000 5.595489 2.379960 3.927268 4.639412 7.297966 5.239811 4.654437 2.641366 5.987197 4.990438 7.056666 6.250089 3.475535 8.589415 3.898268 2.176098 3.407619 1.094295 2.136360 6.411296 6.091677 4.296505 5.447604 6.996000 8.020124 6.760129 6.123236 8.950178 9.378658 8.682550 2.452075 0.000000 0.9050010 0.1887567 0.1606494 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= 207 207 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8593 LenP2D= 28224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -924.649748429421 -924.697594120665 -0.047845691244 -924.762973817542 -0.065379696877 -923.097727697010 1.665246120531 -924.982901216549 -1.885173519539 -924.988101627841 -0.005200411292 -925.016596277634 -0.028494649794 -925.026256298606 -0.009660020972 -925.026916024138 -0.000659725532 -925.027135864110 -0.000219839972 -925.027153228359 -0.000017364249 -925.027162971733 -0.000009743374 -925.027223133073 -0.000060161340 -925.027221876490 0.000001256583 -925.027223425482 -0.000001548992 -925.027223548582 -0.000000123100 -925.027223728777 -0.000000180195 -925.027223771217 -0.000000042440 -925.027223772715 -0.000000001498 -925.027223773053 -0.000000000338 -925.027223773157 -0.000000000104 -925.027223773177 -0.000000000020 -925.027223773 22 9.220763645278e+02 -5.014823050604e+03 1.739867700613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04171180e+00 -1.38795556e+00 -2.58866090e-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 8 8 8 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 -0.002299941 0.024975247 0.003327745 0.011030062 -0.053677053 -0.005642743 0.018854076 0.044207273 0.004748186 0.019879103 -0.002688060 -0.004432168 -0.002263685 0.003700265 0.004895519 -0.042392241 0.011726664 0.001104587 0.045970954 0.007537261 0.001256323 0.000026696 -0.000331907 -0.000208738 -0.007228218 0.007157005 0.002552318 -0.009739059 -0.008671908 -0.003255332 0.004994973 0.003659966 0.004819518 0.004014562 0.003668979 0.009188109 -0.006143927 -0.022038308 -0.004905945 -0.006403160 0.006148954 0.007813115 0.012736543 0.002806507 -0.006658011 -0.001972174 -0.001317171 0.005415872 -0.008954730 0.004263084 -0.000814489 0.002694901 -0.005130777 0.001461487 -0.033504278 -0.012473415 -0.000688331 -0.000439842 0.007195425 0.003526615 0.005648073 0.000213266 -0.000951450 0.005340703 -0.002935881 -0.001306753 -0.002070173 0.005475978 0.006895471 0.000945067 -0.008312302 -0.011810004 -0.002889340 0.004630044 0.000292765 -0.004172900 -0.000672600 0.004402461 0.001462379 -0.009930333 -0.010459993 -0.001760717 -0.003187319 0.004786367 -0.001288009 0.005353718 -0.002172140 -0.002932208 -0.008797853 -0.011234448 -0.002646064 -0.001525665 -0.000874798 0.005502572 -0.001029083 -0.001071117 0.053677053 0.012258780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -925.055306663482 -925.055540183049 -0.000233519567 -925.055532125491 0.000008057558 -925.055541589905 -0.000009464415 -925.055619768240 -0.000078178335 -925.055607114216 0.000012654024 -925.055620277845 -0.000013163629 -925.055620384873 -0.000000107028 -925.055620711762 -0.000000326889 -925.055620792645 -0.000000080883 -925.055620798408 -0.000000005763 -925.055620798643 -0.000000000235 -925.055620798717 -0.000000000074 -925.055620798739 -0.000000000023 -925.055620799 14 9.209910415915e+02 -4.988016905643e+03 1.727260001442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.895816 -18.782014 -18.779531 -14.196343 -14.096342 -14.086488 -14.081129 -14.019935 -10.013910 -9.995546 -9.989407 -9.977807 -9.971324 -9.957824 -9.955564 -9.953176 -9.949522 -9.943965 -9.934841 -1.092234 -1.089537 -0.933797 -0.927059 -0.870775 -0.855726 -0.843645 -0.782237 -0.752281 -0.734557 -0.700959 -0.655857 -0.636256 -0.628774 -0.610735 -0.594892 -0.563988 -0.527233 -0.508670 -0.503941 -0.489065 -0.473322 -0.460833 -0.453000 -0.448762 -0.445384 -0.441567 -0.440636 -0.424075 -0.421553 -0.404562 -0.395876 -0.374817 -0.371358 -0.367855 -0.359051 -0.356482 -0.347363 -0.346124 -0.333480 -0.324269 -0.314854 -0.289090 -0.282589 -0.276089 -0.248159 -0.240231 -0.219417 -0.210548 -0.194191 -0.144204 -0.112040 -0.054746 -0.033712 -0.014708 0.018170 0.043856 0.050566 0.056538 0.064598 0.072953 0.079951 0.091267 0.095825 0.097842 0.105583 0.117078 0.121511 0.136909 0.139125 0.144641 0.147708 0.148857 0.150200 0.158574 0.170424 0.171716 0.177712 0.185208 0.189661 0.195625 0.206531 0.213541 0.222085 0.234906 0.242263 0.248621 0.253299 0.265781 0.271191 0.276409 0.296324 0.303287 0.307727 0.315518 0.317972 0.324353 0.331437 0.341830 0.344710 0.347578 0.352115 0.360181 0.363122 0.367494 0.380824 0.392030 0.410228 0.416206 0.418105 0.427613 0.434003 0.445127 0.454865 0.468966 0.487219 0.498135 0.503720 0.508906 0.528484 0.541787 0.544192 0.560505 0.568867 0.578283 0.589399 0.608630 0.617010 0.627599 0.649497 0.666316 0.673980 0.681620 0.707108 0.715359 0.733596 0.746044 0.758008 0.792775 0.806427 0.840511 0.856601 0.874368 0.881819 0.892749 0.906711 0.915644 0.925195 0.959582 0.965076 0.976517 0.989202 1.011803 1.019584 1.027595 1.043391 1.052152 1.067257 1.078998 1.106354 1.124765 1.126911 1.167594 1.190332 1.198293 1.210763 1.241620 1.318424 1.366241 1.378240 1.390677 1.441246 1.475620 1.496036 1.518286 1.581003 1.667390 1.770134 22.221607 22.465927 22.537041 22.548176 22.554423 22.562476 22.593588 22.622228 22.639799 22.666670 22.733190 31.360604 31.437950 31.478561 31.492791 31.505625 41.416992 41.469028 41.576833 29.115608 29.116813 29.117134 22.046931 22.045996 22.046579 22.046604 22.049479 15.956670 15.950838 15.950844 15.953594 15.956914 15.956298 15.957688 15.954144 15.957623 15.954327 15.957542 2.368854 2.465959 2.801919 1.797951 1.782198 2.177328 1.994176 1.961853 1.814123 1.483217 1.707603 1.755279 1.841431 1.547420 1.752303 1.752636 1.607590 1.564917 1.825875 1.416478 1.568675 2.220639 1.465766 1.180130 1.216774 1.432836 1.599409 1.433952 1.206981 2.285248 1.650732 1.245598 1.245367 1.542814 2.006555 1.266430 1.396306 1.171024 1.635718 1.469501 1.489199 2.079969 1.696708 2.069432 1.577720 2.449983 2.405592 2.595462 1.723979 1.656288 2.159858 2.553860 1.692345 2.043055 3.200384 2.980062 1.791543 1.289200 1.605395 1.791333 1.782649 1.696480 1.967163 1.551633 1.500682 1.582849 1.668505 1.579113 1.513264 1.416536 1.361580 1.519755 1.455513 1.600387 1.792017 1.925269 1.330997 1.765022 1.503688 1.523174 1.348761 1.919026 2.154057 1.576477 1.322222 1.957540 1.827345 1.772782 1.653101 1.556065 1.802151 2.151671 1.644745 1.808342 1.806568 1.813406 1.949529 1.946060 2.541131 1.481333 2.265657 1.812665 2.009330 1.810438 2.213745 2.015775 2.072550 2.293522 1.880301 2.381342 2.256513 2.284007 2.137299 2.405490 1.900464 1.938300 2.075988 2.675776 1.999689 1.910932 2.156116 2.461842 2.345516 2.353588 2.080421 2.814887 2.276077 1.932391 2.172619 2.292288 2.296881 2.607623 2.452241 2.489074 2.314764 2.356241 2.185626 2.313533 2.668595 2.605939 2.493439 2.451546 2.608749 2.862745 2.641297 2.805829 2.742826 2.860793 2.839021 2.798047 2.749407 2.739871 2.567665 2.799673 2.681011 2.802804 2.816431 2.915962 2.733566 2.899683 2.663591 2.651737 2.691080 2.745896 2.912219 2.886294 2.688299 2.975358 3.664599 3.907777 3.484642 4.191585 3.733391 3.171104 4.158176 4.858610 4.990930 5.364689 57.419577 57.401570 57.410329 57.400688 57.412398 57.409297 57.382127 57.396032 57.391008 57.396808 57.382818 80.066574 80.066132 80.064405 80.071727 80.070159 105.844964 105.851212 105.838269 9.209910415915D+02 PT4167.399S 2017-05-12T11:22:26.000+02:00 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 O O O 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 -0.094645 -0.219126 -0.178419 -0.160439 -0.052030 -0.034388 0.013977 0.020041 -0.379564 -0.406468 -0.404001 -0.382022 0.475859 -0.631371 -0.080794 -0.360282 -0.115761 -0.385391 0.364408 0.255070 0.231682 0.227107 0.247813 0.194403 0.233028 0.226979 0.195299 0.232580 0.234140 0.194974 0.250309 0.287031 0.00000 -14.08649 -14.08113 -14.01993 -10.01391 -9.99555 -9.98941 -9.97781 -9.97132 -9.95782 -9.95556 -9.95318 -9.94952 -9.94397 -9.93484 -1.09223 -1.08954 -0.93380 -0.92706 -0.87078 -0.85573 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0.87105 0.18165 0.13859 0.24170 1.16052 0.82934 0.95939 0.87257 0.90471 0.85963 0.91144 0.15306 0.09648 0.24750 1.15963 0.83050 0.89149 0.64056 0.99370 0.95152 0.97256 0.18077 0.09330 0.27154 1.17427 0.81411 0.73122 0.67195 0.89266 0.81270 0.94617 0.08146 0.10871 0.17595 1.17429 0.81414 0.73284 0.64552 0.87087 0.85277 0.92233 0.06582 0.12172 0.17590 1.17433 0.81420 0.73261 0.62438 0.86298 0.87216 0.90055 0.08561 0.13206 0.17420 1.17433 0.81420 0.73179 0.63081 0.87021 0.84282 0.92129 0.08802 0.10249 0.19010 1.17439 0.81401 0.76939 0.29984 0.84258 0.91578 0.81091 -0.08014 -0.11881 0.10407 1.17429 0.81433 0.73473 0.68750 0.81807 0.95343 0.90696 0.10577 0.22821 0.19016 1.17432 0.81377 0.76826 0.42007 0.90274 0.86352 0.84102 0.08067 0.01631 0.18502 1.17426 0.81414 0.74098 0.55394 0.90594 0.89838 0.84429 0.12283 0.08211 0.23596 1.17434 0.81377 0.77196 0.39534 0.88952 0.89039 0.82840 0.12577 -0.02178 0.18381 1.17441 0.81396 0.75741 0.58451 0.92178 0.92224 0.75765 0.15941 0.14285 0.18768 1.17424 0.81403 0.75459 0.34416 0.79584 0.91156 0.90905 -0.06515 -0.17046 0.14257 0.50987 0.25648 0.50683 0.19428 0.51686 0.26408 0.50955 0.24858 0.50873 0.28767 0.51348 0.25839 0.51369 0.26041 0.50842 0.29590 0.51247 0.25959 0.51230 0.25675 0.50881 0.29460 0.51533 0.25167 0.50455 0.20551 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 O O O 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 -0.126559 -0.236847 -0.194434 -0.149931 -0.061371 -0.083466 0.005374 0.014442 -0.409208 -0.376206 -0.373078 -0.366066 0.467988 -0.613454 -0.065710 -0.372837 -0.051494 -0.421913 0.389572 0.233654 0.298890 0.219063 0.241870 0.203596 0.228125 0.225891 0.195678 0.227947 0.230951 0.196593 0.232995 0.289943 0.00000 -4.46396042e+00 -1.05807722e+00 8.88658786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3463 -2.6894 2.2587 11.8774 -133.2324 -113.0112 -111.8345 4.2466 8.8796 1.5671 -13.8730 6.3482 7.5249 4.2466 8.8796 1.5671 -206.8376 -2.2461 50.9378 -21.5182 22.2724 24.4206 18.5973 -1.3295 35.8098 13.0830 -7224.8077 -1257.4118 -408.0091 227.0113 378.3031 57.7302 183.7555 139.0386 186.8363 -1358.5020 -1212.8415 -279.9941 70.5494 51.6785 3.9888 0 -925.0556208 7.715E-9 8.231E-5 -10.3142682,4.7196987,5.5945695,3.1572562,6.6017728,1.1650688 C01 [X(C11H13N5O3)] -4.4639604 -1.0580772 0.8886588 @ -0.000357191 0.000161617 0.000037002 0.000045367 -0.000104744 0.000029706 0.000061398 0.000092086 -0.000098636 -0.000095008 -0.000032731 -0.000036528 0.000037898 -0.000017768 -0.000074904 0.000295444 0.000011671 -0.000005408 0.000185589 -0.000240953 -0.000030820 -0.000187442 0.000064211 0.000062679 0.000026013 0.000064753 0.000013966 0.000035520 0.000005771 0.000023969 -0.000055588 -0.000066657 0.000076379 -0.000066253 0.000037282 0.000048050 0.000088077 -0.000065832 0.000027059 0.000087492 -0.000010351 0.000109787 -0.000159398 0.000019061 -0.000109559 -0.000015698 0.000001272 0.000023623 0.000016949 0.000203793 -0.000034078 0.000081976 0.000087050 -0.000040039 0.000092848 -0.000169074 0.000084718 -0.000026282 -0.000001552 -0.000012322 -0.000018357 -0.000015453 -0.000003873 -0.000020497 0.000008138 0.000004296 0.000016808 0.000010830 0.000012353 0.000000376 -0.000003204 -0.000044960 -0.000019209 0.000007172 -0.000012474 -0.000019626 0.000007183 0.000008841 0.000020678 -0.000028283 -0.000023064 -0.000022650 -0.000018326 -0.000000196 -0.000023910 0.000000191 -0.000009645 -0.000012570 -0.000018968 -0.000042906 0.000033350 0.000019056 0.000007054 -0.000026106 -0.000007240 0.000009928 250.14939999999984 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000042636 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14939999999984 0 1 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25723.inp" -scrdir="/scratch/" chk=000042636-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 000042636 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000441 0.000111 0.097972 0.029837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.7102523423 216 508 216 69 69 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 32 32 32 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 0 250.14939999999984 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739286 0.000000 4.243627 2.291949 0.000000 4.407417 6.460644 6.537057 0.000000 6.584486 9.249938 9.319843 2.901380 0.000000 1.429286 5.976298 4.975719 3.046561 5.177946 0.000000 1.455445 4.394971 2.788350 4.817158 7.349013 2.393364 0.000000 4.474876 1.300912 1.294649 5.788583 8.608325 4.838316 3.102925 0.000000 4.343417 7.609198 7.330630 1.488942 2.478284 2.924567 5.160450 6.778717 0.000000 5.871867 7.124481 7.593109 1.483709 2.487756 4.524475 6.177406 6.679122 2.464474 0.000000 5.318489 8.741547 8.475128 2.496349 1.479852 3.952918 6.245379 7.930622 1.539676 2.896433 0.000000 6.607218 8.333484 8.702747 2.488739 1.476565 5.229258 7.097379 7.850211 2.882727 1.543952 2.423456 0.000000 3.649766 5.116424 5.178415 1.379633 4.246528 2.537762 3.709752 4.409633 2.545856 2.509438 3.691827 3.666466 0.000000 7.710884 10.533911 10.580680 4.314985 1.476868 6.354748 8.554074 9.895419 3.813918 3.820096 2.464458 2.459799 5.614504 0.000000 2.209175 4.865019 4.296699 2.495322 5.149189 1.358687 2.324602 3.857547 3.045473 3.865218 4.217308 4.833359 1.464205 6.443319 0.000000 4.572390 4.176519 4.831974 2.465045 5.172783 3.734837 4.187681 3.791818 3.846013 2.954452 4.906152 4.255766 1.424740 6.512612 2.427210 0.000000 2.213989 3.685472 2.832509 3.837942 6.568701 2.308832 1.366142 2.530330 4.508672 5.074257 5.664118 6.118427 2.569240 7.846809 1.466998 2.838560 0.000000 4.561954 2.762861 3.630968 3.765322 6.534310 4.146943 3.743770 2.471921 5.034232 4.365757 6.144037 5.620586 2.496154 7.851960 2.804059 1.414120 2.424831 0.000000 3.633319 2.361824 2.357531 4.336428 7.164943 3.644610 2.539719 1.453642 5.342855 5.274295 6.499948 6.447063 2.957170 8.469910 2.504164 2.475644 1.432374 1.402245 0.000000 5.000737 8.102135 7.899162 2.110426 2.728763 3.642749 5.798552 7.320340 1.108916 2.727488 2.165240 3.279358 3.155545 4.067938 3.732834 4.307751 5.136985 5.518942 5.901713 0.000000 3.407647 7.409478 6.811599 2.133416 3.429046 2.049546 4.403014 6.438160 1.098377 3.414701 2.176464 3.871916 2.671815 4.628183 2.592144 4.085214 4.000282 5.052582 5.065130 1.799167 0.000000 6.211453 6.546186 7.305493 2.134363 3.421051 4.977920 6.274861 6.273810 3.417907 1.098880 3.870964 2.158484 2.626690 4.609248 4.069696 2.523276 5.046756 3.856320 4.957208 3.744840 4.246277 0.000000 6.419895 7.622043 8.144697 2.124131 2.768664 5.066964 6.748983 7.216954 2.764102 1.108264 3.329733 2.177576 3.129880 4.100402 4.452652 3.501587 5.655036 4.887630 5.831793 2.560744 3.765594 1.795018 0.000000 5.042905 8.541579 8.185613 2.805776 2.164650 3.785054 5.957289 7.700511 2.181763 3.336476 1.119576 2.735152 3.750254 2.797253 4.100093 4.947065 5.453705 6.069346 6.320823 3.090432 2.481436 4.115197 4.038741 0.000000 5.671585 9.615610 9.177849 3.435878 2.115425 4.390058 6.769165 8.732427 2.159891 3.884593 1.105066 3.379219 4.582540 2.672206 4.913985 5.868720 6.355327 7.070458 7.318341 2.457819 2.506194 4.910495 4.127559 1.797621 0.000000 7.673142 8.965081 9.541360 3.429427 2.114014 6.296537 8.098253 8.606165 3.874073 2.163288 3.381247 1.105710 4.549285 2.664250 5.818097 4.910458 7.050131 6.270080 7.237784 4.076881 4.911096 2.488756 2.460368 3.747213 4.210564 0.000000 6.451608 8.091028 8.427440 2.792136 2.162768 5.164485 6.887028 7.605440 3.319772 2.179524 2.731487 1.120958 3.716522 2.796411 4.758925 4.254656 5.943444 5.498730 6.255799 3.993651 4.120377 2.444052 3.094149 2.564958 3.744906 1.798547 0.000000 8.631017 11.024441 11.266335 4.902152 2.120616 7.246919 9.388816 10.490053 4.592687 4.093489 3.412583 2.702678 6.211157 1.104320 7.197581 6.940953 8.579165 8.312626 9.070972 4.706486 5.512434 4.760114 4.228443 3.809360 3.668131 2.431886 3.153370 0.000000 7.943874 11.251428 11.133831 4.902167 2.118701 6.620487 8.927548 10.530858 4.086049 4.600346 2.700498 3.407127 6.219057 1.104073 6.902623 7.247479 8.342329 8.578082 9.095170 4.204607 4.775186 5.499199 4.749151 3.143085 2.433571 3.663605 3.804470 1.786121 0.000000 7.703848 10.531056 10.530135 4.634151 2.176445 6.425252 8.529012 9.883223 4.247329 4.249944 2.805147 2.797541 5.804406 1.118019 6.537317 6.684233 7.872191 7.945251 8.501237 4.740842 4.929792 4.898379 4.766153 2.676243 3.100242 3.084900 2.671259 1.799998 1.799084 0.000000 5.621634 4.753109 5.750508 2.730696 5.064183 4.681371 5.278203 4.613413 4.191585 2.630986 5.114048 3.959793 2.184644 6.363188 3.436721 1.091105 3.926837 2.141740 3.428876 4.520259 4.673202 1.903389 3.064047 5.257320 6.120396 4.392080 4.061528 6.622334 7.179100 6.597654 0.000000 5.595489 2.379960 3.927268 4.639412 7.297966 5.239810 4.654436 2.641366 5.987197 4.990437 7.056666 6.250089 3.475535 8.589415 3.898268 2.176097 3.407619 1.094295 2.136360 6.411295 6.091676 4.296505 5.447604 6.995999 8.020123 6.760128 6.123236 8.950177 9.378658 8.682549 2.452075 0.000000 C11H13N5O3 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 0 250.14939999999984 AuxInfo=1/0/N:14,16,18,11,12,9,10,13,19,15,17,6,7,5,4,8,2,3,1/E:(4,5)(6,7)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1/rA:32OO1O1NNN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s2s3;s4;s4;s5s9;s5s10;s4;s5;s6s13;s13;s7s15;s16;s8s17s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9050010 0.1887567 0.1606494 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= 9870 NPrTT= 51159 LenC2= 8593 LenP2D= 28224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -924.680229101353 -924.706928946338 -0.026699844984 -924.716420181769 -0.009491235432 -922.756126683989 1.960293497780 -923.045925369615 -0.289798685626 -925.025634550352 -1.979709180737 -925.012353796099 0.013280754254 -924.986733363439 0.025620432660 -925.053175845138 -0.066442481700 -925.055443868311 -0.002268023173 -925.055572964806 -0.000129096495 -925.055612500915 -0.000039536108 -925.055623919301 -0.000011418386 -925.055626850236 -0.000002930935 -925.055637638992 -0.000010788756 -925.055637474125 0.000000164867 -925.055637606561 -0.000000132436 -925.055638108955 -0.000000502394 -925.055638409177 -0.000000300222 -925.055638419987 -0.000000010809 -925.055638420264 -0.000000000277 -925.055638420356 -0.000000000092 -925.055638420426 -0.000000000070 -925.055638420420 0.000000000006 -925.055638420452 -0.000000000032 -925.055638420 25 9.209910536743e+02 -4.988017024171e+03 1.727260079734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753420. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 2.09D+03 3.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.32D+03 9.97D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 4.03D+00 1.82D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 3.97D-03 9.15D-03. 69 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.10D-06 1.01D-04. 19 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.02D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.72D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.050 4.922 176.907 -14.303 2.287 90.640 785.964 -5.349 457.380 -78.077 14.200 155.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2193S 2017-05-12T11:31:54.000+02:00 -18.89581 -18.78201 -18.77952 -14.19634 -14.09634 -14.08649 -14.08112 -14.01993 -10.01390 -9.99555 -9.98941 -9.97781 -9.97133 -9.95783 -9.95557 -9.95317 -9.94952 -9.94396 -9.93485 -1.09223 -1.08953 -0.93379 -0.92706 -0.87078 -0.85573 -0.84365 -0.78224 -0.75228 -0.73456 -0.70096 -0.65586 -0.63626 -0.62877 -0.61073 -0.59489 -0.56399 -0.52723 -0.50867 -0.50394 -0.48906 -0.47332 -0.46083 -0.45300 -0.44876 -0.44538 -0.44157 -0.44064 -0.42408 -0.42155 -0.40456 -0.39588 -0.37482 -0.37136 -0.36786 -0.35905 -0.35648 -0.34736 -0.34613 -0.33348 -0.32427 -0.31485 -0.28909 -0.28259 -0.27609 -0.24815 -0.24023 -0.21941 -0.21055 -0.19419 -0.14420 -0.11204 -0.05474 -0.03371 -0.01471 0.01817 0.04385 0.05056 0.05653 0.06460 0.07295 0.07995 0.09126 0.09582 0.09784 0.10558 0.11708 0.12151 0.13692 0.13912 0.14464 0.14771 0.14886 0.15020 0.15857 0.17043 0.17170 0.17770 0.18520 0.18966 0.19561 0.20653 0.21354 0.22208 0.23492 0.24226 0.24862 0.25330 0.26581 0.27120 0.27642 0.29634 0.30330 0.30773 0.31551 0.31795 0.32435 0.33144 0.34182 0.34473 0.34760 0.35209 0.36018 0.36312 0.36749 0.38082 0.39204 0.41024 0.41622 0.41813 0.42761 0.43400 0.44512 0.45485 0.46896 0.48723 0.49813 0.50371 0.50889 0.52847 0.54179 0.54420 0.56050 0.56887 0.57829 0.58940 0.60862 0.61700 0.62759 0.64951 0.66631 0.67397 0.68162 0.70712 0.71533 0.73360 0.74603 0.75800 0.79273 0.80644 0.84050 0.85661 0.87437 0.88182 0.89276 0.90671 0.91565 0.92520 0.95960 0.96508 0.97652 0.98920 1.01180 1.01958 1.02759 1.04342 1.05218 1.06731 1.07903 1.10632 1.12475 1.12691 1.16761 1.19034 1.19836 1.21078 1.24162 1.31842 1.36624 1.37823 1.39067 1.44126 1.47562 1.49602 1.51830 1.58102 1.66740 1.77015 22.22161 22.46592 22.53704 22.54818 22.55443 22.56248 22.59359 22.62223 22.63980 22.66667 22.73319 31.36061 31.43795 31.47856 31.49280 31.50563 41.41699 41.46903 41.57684 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 O O O 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 -0.126548 -0.236862 -0.194449 -0.149923 -0.061381 -0.083428 0.005357 0.014455 -0.409252 -0.376380 -0.373074 -0.365892 0.467981 -0.613584 -0.065740 -0.372743 -0.051501 -0.421927 0.389595 0.233683 0.298896 0.219080 0.241911 0.203571 0.228124 0.225865 0.195671 0.227979 0.230974 0.196622 0.232979 0.289940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N N C C C C C C C C C C C -0.126548 -0.236862 -0.194449 -0.149923 -0.061381 -0.083428 0.005357 0.014455 0.123327 0.084611 0.058621 0.055644 0.467981 0.041991 -0.065740 -0.139765 -0.051501 -0.131987 0.389595 0.00000 4.48562140e+00 -1.28977960e+00 -2.30721919e-01 3.18050091e+02 4.92238986e+00 1.76907290e+02 -1.43034193e+01 2.28699049e+00 9.06399059e+01 -0.0006 -0.0003 0.0003 2.0420 7.7018 10.9849 22.3942 43.7599 56.9577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0379 43.5722 56.9482 73.7967 122.0607 154.8865 170.4779 182.2734 217.6644 223.9932 237.4979 251.9446 290.1000 313.5204 342.1579 365.0724 387.0813 411.0160 419.4594 470.1284 490.1959 512.4732 556.8580 569.6757 584.3159 614.0051 628.8541 660.7755 677.8988 710.3981 714.3908 740.6101 754.5299 811.9972 835.8139 850.5759 864.7884 930.2008 933.1088 976.5065 989.2737 1000.2485 1030.6119 1045.6928 1067.6815 1075.3607 1102.8403 1126.9689 1148.2938 1152.9211 1162.1029 1200.1439 1220.3072 1228.7265 1257.9120 1283.3186 1289.0286 1295.8027 1311.0442 1323.2076 1347.2337 1352.1301 1353.8213 1370.7994 1384.0654 1425.1427 1434.2605 1446.2452 1451.2011 1456.7973 1462.9454 1464.6649 1475.9480 1482.4075 1514.6710 1564.8440 1584.9305 2849.6392 2864.8585 2881.8249 2978.2303 2987.7452 3028.9160 3036.3953 3045.4057 3085.6521 3101.9547 3112.2462 3166.3334 3188.2663 4.2816 3.8176 9.0505 6.7835 4.6951 4.7592 4.8663 3.9324 1.5213 5.4871 2.5365 4.2163 3.0251 2.2819 3.3780 3.8803 4.9317 3.1652 4.8486 2.8867 5.9646 5.2280 3.8821 9.9862 5.9509 5.3443 3.4003 4.7386 8.6461 9.1656 8.6791 8.1536 3.7204 1.5117 1.6793 10.4544 4.7245 10.4909 2.2224 1.3326 8.3201 2.5507 2.5396 1.7077 1.7237 1.8479 2.3453 1.6697 2.7911 2.6027 3.0582 1.1498 3.2347 2.1378 1.8174 2.6045 2.2020 1.7777 1.7539 2.9408 1.8320 2.7056 1.4058 1.4641 1.3996 2.8833 1.1821 7.0965 1.0903 1.0785 1.0978 1.1060 1.1054 1.0536 4.8837 7.3913 7.2084 1.0707 1.0682 1.0569 1.0671 1.0676 1.0753 1.0885 1.0901 1.1012 1.0969 1.0940 1.0889 1.0930 0.0012 0.0043 0.0173 0.0218 0.0412 0.0673 0.0833 0.0770 0.0425 0.1622 0.0843 0.1577 0.1500 0.1322 0.2330 0.3047 0.4354 0.3150 0.5026 0.3759 0.8444 0.8090 0.7093 1.9094 1.1971 1.1871 0.7923 1.2190 2.3410 2.7253 2.6097 2.6350 1.2479 0.5872 0.6912 4.4563 2.0817 5.3483 1.1401 0.7487 4.7974 1.5036 1.5893 1.1002 1.1577 1.2590 1.6807 1.2494 2.1684 2.0383 2.4333 0.9757 2.8380 1.9017 1.6944 2.5272 2.1557 1.7587 1.7762 3.0337 1.9591 2.9144 1.5181 1.6210 1.5797 3.4503 1.4328 8.7453 1.3529 1.3485 1.3844 1.3979 1.4188 1.3641 6.6013 10.6638 10.6686 5.1228 5.1654 5.1715 5.5766 5.6150 5.8126 5.9131 5.9567 6.1774 6.2187 6.2435 6.4321 6.5459 0.4882 1.2975 0.0275 1.4891 1.2643 5.0822 4.9638 0.6989 0.1704 0.3649 0.7840 3.5536 7.6635 4.6313 3.2867 0.8900 0.3214 2.8100 3.3088 0.0989 2.7336 2.3327 2.9321 1.5559 15.4140 2.0608 9.6847 1.8463 15.0860 8.1743 5.7286 5.3530 5.6516 42.6184 0.7026 14.7023 17.5445 19.3256 1.4105 4.3083 1.1832 67.0700 31.0111 6.8139 10.4793 0.5407 11.0199 18.1228 36.6213 31.7804 115.9674 7.8183 657.5956 85.3927 66.4653 14.3793 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