Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF21 water EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266818/Gau-35873.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266818/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF21 water 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2176 1.3318 1.4241 1.2217 1.4055 1.383 1.4254 1.4499 1.3284 1.0183 1.3774 1.3405 1.0104 1.3057 1.3567 1.5223 1.5225 1.0937 1.0949 1.0907 1.0884 1.3926 1.3871 1.5215 1.0937 1.0936 1.381 1.3903 1.0763 1.3868 1.0811 1.0916 1.0915 1.0905 1.3923 1.0813 1.0813 1.0901 1.0863 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1247 108.6373 123.3286 127.9971 123.0105 118.2515 117.103 110.7518 127.0243 122.2238 119.3563 114.2928 107.5104 109.2565 109.5741 109.7441 106.126 112.3747 108.0931 109.1046 109.6103 110.6128 106.8623 106.2211 133.7307 120.0439 112.2229 109.3716 110.0106 109.6958 109.0601 106.3051 107.1839 129.9246 122.891 107.2058 122.8576 129.9365 118.2615 126.0601 115.6547 117.3881 122.6055 120.0064 116.9608 121.1306 121.9086 111.1938 111.3506 111.5043 107.5012 107.5249 107.5614 122.0088 118.5776 119.4136 120.7064 119.5162 119.7774 122.3509 109.6833 127.9655 111.7682 105.874 111.7704 109.0072 109.3053 109.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.0403 -179.8568 61.8132 -179.6219 -61.0618 -0.027 -179.2429 -177.9735 2.8106 -0.0342 -179.9636 177.7885 -2.1409 5.6969 -172.6437 -171.8337 9.8257 105.9766 -132.9377 -17.0814 -59.01 62.0757 177.9319 9.6924 -172.1157 174.8397 -6.9684 -0.1019 179.648 179.7979 -0.4522 0.0845 -179.9929 -179.821 0.1017 179.3809 -0.5312 -179.5314 0.6653 -64.3169 175.4717 57.8904 173.8237 53.6122 -63.969 59.0696 -61.1418 -178.7231 -179.417 -57.4409 58.9674 -58.6966 63.2795 179.6878 57.4597 179.4358 -64.1558 0.0762 -179.6953 179.4217 -0.3499 179.4055 -0.5675 0.2753 -179.6977 -60.0285 59.8315 179.9781 178.1803 -61.9597 58.1869 62.1292 -178.0109 -57.8643 -179.5757 0.3899 0.1397 -179.8947 -0.0145 179.9429 179.9593 -0.0833 0.1279 -179.9272 -179.8373 0.1076 -0.1926 179.8626 179.8503 -0.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 591 A 570 A 900 591 1701.2011447473 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.34D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.28D-07 NBFU= 568 Berny optimization. local minimum Step number 29 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00306 0.00398 0.00442 0.00474 0.00576 0.01363 0.01602 0.01957 0.02062 0.02137 0.02196 0.02206 0.02213 0.02230 0.02248 0.02274 0.02298 0.02303 0.02431 0.02508 0.02619 0.02805 0.02961 0.03505 0.03633 0.04599 0.04757 0.04930 0.05328 0.05549 0.05600 0.05651 0.08350 0.08631 0.09642 0.10211 0.10746 0.12120 0.12209 0.12376 0.12807 0.13911 0.15207 0.15749 0.15941 0.15997 0.15999 0.16001 0.16006 0.16010 0.16065 0.16082 0.16293 0.21333 0.21893 0.21949 0.21995 0.22490 0.22740 0.23256 0.23987 0.24472 0.24855 0.24959 0.25278 0.26087 0.28277 0.29631 0.29805 0.30223 0.30462 0.33849 0.34121 0.34372 0.34405 0.34566 0.34629 0.34644 0.34697 0.34767 0.34797 0.35037 0.35219 0.35585 0.35838 0.35850 0.35876 0.36500 0.36690 0.38916 0.40425 0.42593 0.43563 0.44479 0.45347 0.45928 0.46202 0.47009 0.47679 0.48148 0.48467 0.50024 0.53868 0.55279 0.58206 0.59982 0.78637 0.81495 0.93014 0.95807 -4.59301028e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.32268 2.55829 2.73005 2.33144 2.67945 2.63860 2.72133 2.76915 2.52629 1.93063 2.62415 2.55370 1.91570 2.48871 2.57314 2.89283 2.89370 2.07159 2.07271 2.06303 2.05942 2.64704 2.63032 2.89120 2.07124 2.07067 2.62169 2.64010 2.03655 2.63477 2.04597 2.06937 2.06925 2.06732 2.64581 2.04757 2.04740 2.06167 2.05590 2.06170 2.03007 1.89113 2.15786 2.23251 2.13435 2.06399 2.02724 1.93384 2.23334 2.11598 2.08091 1.99362 1.87707 1.90123 1.91218 1.91333 1.86160 1.96312 1.87339 1.89030 1.91956 1.93495 1.87957 1.85880 2.32249 2.10167 1.96118 1.90467 1.91361 1.91656 1.90684 1.85813 1.86938 2.27475 2.13901 1.87160 2.14851 2.26307 2.06714 2.19768 2.01795 2.04783 2.12213 2.11323 2.04200 2.11054 2.13064 1.93681 1.93867 1.94416 1.87890 1.88106 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12567 1.91694 2.24057 1.92817 1.83745 1.92820 1.92440 1.92018 1.92411 0.00260 -3.13818 1.06233 3.13969 -1.06647 0.00252 -3.11556 -3.08102 0.08409 -0.00614 3.13509 3.07419 -0.06777 0.14579 -2.96692 -2.92595 0.24453 1.68571 -2.48379 -0.45895 -1.08381 1.02987 3.05471 0.21763 -2.95533 2.99445 -0.17851 -0.00600 3.12581 -3.14033 -0.00852 0.00755 -3.13365 -3.14074 0.00124 3.13295 -0.00908 3.14001 -0.00071 -1.12260 3.07354 0.99679 3.03434 0.94729 -1.12946 1.02305 -1.06400 -3.14075 -3.14063 -1.01047 1.01848 -1.03379 1.09637 3.12532 1.00349 3.13365 -1.12059 0.00197 -3.13077 3.12364 -0.00911 3.12385 -0.01839 0.00841 -3.13383 -1.04743 1.04210 3.13985 3.11236 -1.08129 1.01646 1.08050 -3.11315 -1.01540 -3.12792 0.01091 0.00258 3.14140 -0.00181 3.13936 3.14042 -0.00159 0.00415 -3.14077 -3.13463 0.00363 -0.00460 3.14033 3.13742 -0.00084 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00007 0.00012 0.00017 -0.00004 -0.00005 -0.00014 -0.00015 0.00027 0.00029 0.00039 0.00041 0.00006 0.00006 0.00006 0.00044 0.00044 0.00045 0.00020 0.00017 -0.00018 -0.00020 -0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00007 0.00001 -0.00000 -0.00005 -0.00006 -0.00002 -0.00001 0.00005 0.00005 -0.00001 -0.00001 -0.00000 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00008 0.00016 0.00023 -0.00003 -0.00005 -0.00019 -0.00021 0.00025 0.00028 0.00043 0.00046 0.00005 0.00005 0.00006 0.00040 0.00040 0.00041 0.00018 0.00015 -0.00016 -0.00019 -0.00003 -0.00006 0.00001 -0.00003 0.00003 0.00006 -0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00005 -0.00002 -0.00006 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 2.32268 2.55828 2.73005 2.33144 2.67944 2.63861 2.72132 2.76916 2.52629 1.93063 2.62414 2.55370 1.91570 2.48871 2.57315 2.89283 2.89370 2.07159 2.07271 2.06303 2.05942 2.64704 2.63032 2.89120 2.07124 2.07067 2.62169 2.64010 2.03655 2.63477 2.04596 2.06937 2.06925 2.06732 2.64581 2.04757 2.04740 2.06167 2.05590 2.06170 2.03009 1.89113 2.15786 2.23250 2.13434 2.06393 2.02720 1.93384 2.23333 2.11599 2.08092 1.99362 1.87707 1.90122 1.91218 1.91333 1.86160 1.96309 1.87341 1.89030 1.91956 1.93496 1.87957 1.85880 2.32248 2.10168 1.96117 1.90467 1.91361 1.91657 1.90684 1.85813 1.86938 2.27475 2.13901 1.87160 2.14851 2.26308 2.06715 2.19768 2.01794 2.04782 2.12213 2.11323 2.04200 2.11054 2.13064 1.93680 1.93868 1.94417 1.87890 1.88106 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12568 1.91694 2.24056 1.92816 1.83745 1.92820 1.92440 1.92018 1.92411 0.00262 -3.13816 1.06235 3.13971 -1.06645 0.00253 -3.11547 -3.08086 0.08432 -0.00617 3.13504 3.07400 -0.06798 0.14604 -2.96664 -2.92551 0.24500 1.68576 -2.48374 -0.45889 -1.08341 1.03027 3.05512 0.21782 -2.95517 2.99429 -0.17870 -0.00603 3.12574 -3.14032 -0.00855 0.00758 -3.13359 -3.14074 0.00127 3.13295 -0.00912 3.13999 -0.00072 -1.12257 3.07357 0.99680 3.03436 0.94731 -1.12946 1.02307 -1.06398 -3.14074 -3.14065 -1.01049 1.01846 -1.03380 1.09636 3.12531 1.00348 3.13364 -1.12060 0.00198 -3.13073 3.12359 -0.00912 3.12379 -0.01844 0.00842 -3.13380 -1.04741 1.04212 3.13987 3.11238 -1.08128 1.01647 1.08051 -3.11314 -1.01539 -3.12787 0.01094 0.00258 3.14140 -0.00181 3.13936 3.14041 -0.00160 0.00417 -3.14077 -3.13461 0.00364 -0.00461 3.14033 3.13740 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002804 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.395681e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2291 1.3538 1.4447 1.2337 1.4179 1.3963 1.4401 1.4654 1.3369 1.0216 1.3886 1.3514 1.0137 1.317 1.3616 1.5308 1.5313 1.0962 1.0968 1.0917 1.0898 1.4008 1.3919 1.53 1.0961 1.0958 1.3873 1.3971 1.0777 1.3943 1.0827 1.0951 1.095 1.094 1.4001 1.0835 1.0834 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3147 108.3536 123.636 127.9136 122.2894 118.2577 116.1523 110.8008 127.961 121.2368 119.2276 114.2262 107.5482 108.9322 109.5596 109.6255 106.662 112.4783 107.3376 108.3063 109.9827 110.8643 107.6913 106.5012 133.0689 120.417 112.3672 109.1297 109.6416 109.8111 109.2541 106.4631 107.1078 130.3336 122.5563 107.2348 123.1008 129.6644 118.4386 125.9177 115.6203 117.3319 121.589 121.0791 116.998 120.925 122.0768 110.9709 111.0779 111.3924 107.6532 107.7768 107.8031 121.8191 118.7181 119.4628 120.8755 119.4232 119.701 121.7921 109.8327 128.3752 110.4759 105.2783 110.4775 110.2598 110.0181 110.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.149 -179.8045 60.8672 179.891 -61.1041 0.1441 -178.5082 -176.5297 4.818 -0.3518 179.6277 176.1379 -3.8827 8.3531 -169.9918 -167.6444 14.0108 96.5841 -142.3107 -26.2957 -62.0979 59.0072 175.0223 12.4694 -169.3277 171.5693 -10.2278 -0.3438 179.0956 -179.9277 -0.4883 0.4325 -179.5451 -179.9512 0.0712 179.5051 -0.5204 179.9092 -0.0405 -64.3202 176.1009 57.1117 173.8547 54.2759 -64.7134 58.6165 -60.9624 -179.9517 -179.9448 -57.8956 58.3545 -59.2316 62.8176 179.0678 57.4956 179.5448 -64.2051 0.1128 -179.3802 178.9711 -0.5218 178.9832 -1.0535 0.4816 -179.555 -60.013 59.7082 179.9004 178.3254 -61.9534 58.2388 61.9082 -178.3706 -58.1783 -179.2164 0.6248 0.1479 179.9891 -0.1035 179.8722 179.933 -0.0913 0.238 -179.9527 -179.6012 0.2081 -0.2638 179.9274 179.7607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0365410391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183817 0.000000 6.274917 2.237701 0.000000 2.271153 4.557408 4.137014 0.000000 2.269646 4.274499 5.001979 2.331520 0.000000 4.436082 4.144843 2.686049 2.192421 4.150970 0.000000 4.168564 2.198076 2.317851 2.361643 2.685299 2.397771 0.000000 3.828597 5.195695 6.527272 4.518804 2.469821 6.194321 4.387585 0.000000 2.850400 5.152952 6.255365 3.702215 1.449863 5.588299 3.961981 1.522342 0.000000 2.778331 5.680976 4.777542 1.405505 3.645605 2.229337 3.514714 5.761446 4.925427 0.000000 3.707549 5.749071 6.738640 4.487568 3.066584 6.121555 4.712831 1.522533 2.557876 5.526899 0.000000 4.116039 5.458624 4.051392 2.237932 4.548470 1.377384 3.514570 6.666732 5.938909 1.392609 6.437840 0.000000 3.576885 3.420796 2.753986 1.383042 2.860707 1.340540 1.305742 4.905057 4.291107 2.265101 4.981755 2.236670 0.000000 1.217621 4.974176 5.137213 1.425442 1.328358 3.582825 2.969417 3.415405 2.442357 2.491765 3.510848 3.610305 2.524286 0.000000 2.867989 7.035653 6.151910 2.568071 4.457058 3.543102 4.849500 6.426446 5.525681 1.387129 6.069981 2.407858 3.636589 3.153683 0.000000 5.195781 6.638288 4.953795 3.566986 5.894681 2.499220 4.826318 7.993220 7.260928 2.436283 7.666160 1.381047 3.584533 4.874964 2.837369 0.000000 5.189665 6.317943 7.450854 5.792006 4.458354 7.169572 5.685352 2.526898 3.903717 6.805151 1.521469 7.583311 6.094075 4.963077 7.383401 8.772550 0.000000 4.243251 7.976087 6.766263 3.748647 5.805383 4.080554 5.852768 7.781865 6.911825 2.373052 7.346042 2.724078 4.564630 4.519390 1.390303 2.415244 8.589773 0.000000 5.223340 7.815316 6.273561 4.139210 6.411069 3.691711 5.851999 8.470745 7.665857 2.766841 8.050912 2.359470 4.553597 5.223516 2.433788 1.386783 9.213977 1.392261 0.000000 5.518244 1.331785 1.221656 3.591749 3.966989 2.835644 1.356725 5.379340 5.132730 4.546687 5.723349 4.176685 2.298394 4.324604 5.928036 5.318435 6.472637 6.767527 6.522691 0.000000 7.594843 1.424111 2.645289 5.875091 5.694391 5.110836 3.524311 6.453841 6.517020 6.896175 6.992752 6.479909 4.638835 6.384505 8.274587 7.527588 7.380390 9.111332 8.795632 2.351847 0.000000 4.580938 6.055263 7.536758 5.529125 3.382590 7.264353 5.413903 1.093706 2.125003 6.746024 2.151760 7.709553 5.963912 4.331393 7.316519 9.029689 2.758743 8.686253 9.450367 6.362962 7.247454 0.000000 4.504944 4.370429 5.936614 4.686871 2.715175 6.049612 3.982034 1.094879 2.148415 6.020065 2.154797 6.734275 4.757018 3.827896 6.876455 8.090168 2.752183 8.198726 8.732298 4.760352 5.537129 1.749328 0.000000 3.662973 5.204632 6.515218 4.348748 2.067318 6.104672 4.304616 2.149777 1.090652 5.602393 3.485379 6.549544 4.794075 3.193806 6.242808 7.882617 4.673585 7.616733 8.336492 5.355678 6.499693 2.406060 2.481729 0.000000 2.458673 6.156719 7.070592 3.962546 2.078415 6.045843 4.752937 2.160768 1.088443 4.978716 2.805568 6.159970 4.834524 2.551111 5.305222 7.400694 4.215144 6.688737 7.609106 6.009081 7.543600 2.487281 3.057665 1.750123 0.000000 3.418389 6.670972 7.508791 4.710982 3.417036 6.548495 5.402283 2.149191 2.785155 5.579769 1.093721 6.648066 5.463826 3.593204 5.874028 7.803896 2.152384 7.140219 8.001219 6.528214 7.965355 2.498133 3.055961 3.755680 2.589534 0.000000 3.303467 5.194512 5.899110 3.675354 2.756387 5.158721 3.964190 2.157221 2.806578 4.662208 1.093599 5.474504 4.105231 2.957343 5.300197 6.680663 2.144187 6.522186 7.123321 4.979066 6.453721 3.059022 2.516395 3.811716 3.141258 1.750370 0.000000 3.140587 3.259578 4.138805 2.442502 1.018335 3.767490 1.853645 2.791601 2.129985 3.846093 3.459416 4.460860 2.428669 2.008509 4.893763 5.840729 4.656054 6.161098 6.561398 3.034848 4.678062 3.753808 2.620157 2.482751 2.990310 4.054781 3.036753 0.000000 2.336627 7.496808 6.886104 2.940716 4.325745 4.395145 5.302295 6.109283 5.162585 2.166001 5.750933 3.399992 4.218302 3.018466 1.076309 3.913321 7.113924 2.141978 3.402003 6.503657 8.811527 6.894824 6.711055 5.895842 4.746881 5.384066 5.131038 4.962061 0.000000 6.189387 6.782338 4.851367 4.382332 6.670990 2.827001 5.223160 8.748503 8.076958 3.414378 8.437579 2.149419 4.101836 5.758611 3.918407 1.081142 9.463112 3.405440 2.162637 5.451886 7.492657 9.809328 8.739672 8.660157 8.306829 8.663353 7.417616 6.484694 4.994434 0.000000 5.718310 5.677085 6.945346 5.931802 4.623727 7.046208 5.392404 2.792638 4.221640 7.026794 2.169607 7.640995 5.983058 5.269876 7.777558 8.855180 1.091560 8.964327 9.447991 5.979967 6.609664 3.121565 2.569121 4.875600 4.767230 3.067725 2.507624 4.580699 7.638446 9.447707 0.000000 5.794476 7.065807 8.368694 6.635206 5.057179 8.131418 6.535755 2.793431 4.217233 7.677376 2.171481 8.532830 6.998022 5.662140 8.189155 9.741788 1.091460 9.433115 10.136663 7.333176 8.104348 2.577559 3.107875 4.842374 4.431177 2.518335 3.063016 5.323099 7.819468 10.465798 1.760499 0.000000 5.499516 6.950529 7.844542 6.108447 5.123567 7.397472 6.201223 3.480071 4.721493 6.953405 2.172627 7.700082 6.454720 5.393142 7.431995 8.786045 1.090453 8.540746 9.154725 6.975394 7.983336 3.761564 3.758007 5.591275 4.906353 2.496286 2.484521 5.356084 7.174642 9.467145 1.759953 1.760283 0.000000 4.756986 9.011807 7.846267 4.669646 6.563503 5.160270 6.863960 8.438601 7.548472 3.352348 7.948741 3.805380 5.592030 5.249040 2.130852 3.388192 9.192876 1.081341 2.141596 7.823364 10.171517 9.278387 8.952671 8.262389 7.189276 7.611304 7.193958 7.023519 2.445883 4.293511 9.661180 9.984563 9.089634 0.000000 6.245716 8.756725 7.083547 5.218414 7.491711 4.611989 6.860458 9.536819 8.738958 3.847929 9.072967 3.346228 5.574036 6.297177 3.404693 2.137699 10.202716 2.145400 1.081254 7.444323 9.665279 10.513347 9.801283 9.408601 8.655102 8.996262 8.136954 7.635187 4.280989 2.491046 10.441174 11.134004 10.088120 2.460307 0.000000 8.030271 2.089953 2.680531 6.191649 6.193846 5.217717 3.920203 7.227993 7.104409 7.112480 7.835535 6.580036 4.910611 6.814357 8.488991 7.534744 8.338998 9.241625 8.834337 2.688554 1.090115 8.026605 6.361454 7.007412 8.101620 8.759954 7.269841 5.185476 9.085526 7.410932 7.617236 9.063374 8.952615 10.308526 9.654395 0.000000 8.076047 2.013571 3.700291 6.563824 6.018624 6.050664 4.209190 6.434254 6.627305 7.691349 7.099418 7.400511 5.428154 6.880117 9.048937 8.508709 7.359882 9.970395 9.742007 3.224186 1.086314 7.100399 5.431298 6.499629 7.696779 8.113737 6.709904 5.017920 9.499667 8.527699 6.521837 7.970391 8.044401 11.013879 10.643809 1.771946 0.000000 7.981381 2.090012 2.671298 6.183513 6.225492 5.207354 3.918703 6.889338 7.089199 7.101144 7.216872 6.567800 4.903760 6.797321 8.479191 7.522071 7.468036 9.231222 8.822370 2.683461 1.090159 7.724232 5.978144 7.206897 8.092451 8.208468 6.595672 5.235417 9.077286 7.397709 6.644978 8.259264 7.947539 10.298821 9.641997 1.778362 1.771927 0.000000 5.418616 3.970917 2.075737 3.157771 4.918754 1.010404 2.721463 6.854106 6.342715 3.211549 6.812502 2.143398 2.064573 4.505744 4.476759 2.883210 7.743199 4.849722 4.223976 2.647927 4.689074 7.927759 6.573487 6.794223 6.895304 7.336502 5.838949 4.379818 5.374191 2.825215 7.496061 8.725864 7.969772 5.927800 5.008563 4.690302 5.709249 4.679175 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3261955 0.2408358 0.1535467 -19.17252 -19.11485 -19.10709 -14.39629 -14.37818 -14.33780 -14.31111 -10.32847 -10.32255 -10.31495 -10.23077 -10.22809 -10.21546 -10.19792 -10.18444 -10.18408 -10.17852 -10.17648 -10.15849 -10.15525 -10.14762 -1.12871 -1.09442 -1.05901 -1.03108 -0.95557 -0.93799 -0.92751 -0.86507 -0.79572 -0.77043 -0.76421 -0.74086 -0.72883 -0.69921 -0.65773 -0.64425 -0.63102 -0.59943 -0.59402 -0.58148 -0.55630 -0.55131 -0.54384 -0.52808 -0.51423 -0.49450 -0.49262 -0.48494 -0.46738 -0.45973 -0.45722 -0.45450 -0.44682 -0.44057 -0.43591 -0.42171 -0.41898 -0.41356 -0.38167 -0.37994 -0.37449 -0.37021 -0.36597 -0.36244 -0.34780 -0.34054 -0.33621 -0.32626 -0.32302 -0.31730 -0.30754 -0.29958 -0.28344 -0.27164 -0.25315 -0.23180 -0.04409 -0.02072 -0.00135 0.00136 0.01437 0.01754 0.02230 0.02621 0.03068 0.03272 0.04126 0.04266 0.04646 0.04943 0.05421 0.05499 0.05795 0.06556 0.06921 0.07254 0.07501 0.07781 0.08125 0.08185 0.08667 0.08917 0.09183 0.10242 0.10423 0.10869 0.11317 0.11497 0.12170 0.12564 0.13041 0.13253 0.13564 0.13846 0.14544 0.14747 0.14965 0.15282 0.15703 0.16029 0.16169 0.16252 0.16665 0.17049 0.17496 0.17827 0.18099 0.18160 0.18487 0.19036 0.19244 0.19509 0.19650 0.19938 0.20172 0.20471 0.20755 0.20938 0.21335 0.21522 0.21899 0.22293 0.22519 0.22611 0.22973 0.23139 0.23482 0.23927 0.24316 0.24708 0.25064 0.25361 0.25532 0.25698 0.26255 0.26552 0.26733 0.27206 0.27659 0.27938 0.28193 0.28383 0.28982 0.29287 0.29373 0.29538 0.30442 0.30643 0.30850 0.31114 0.31324 0.31928 0.32135 0.32581 0.32735 0.33192 0.33956 0.34461 0.35259 0.35342 0.36182 0.36204 0.36332 0.36703 0.37918 0.38251 0.39425 0.39918 0.40634 0.41706 0.42081 0.42355 0.43711 0.44030 0.45128 0.45450 0.46197 0.46462 0.46560 0.47499 0.47816 0.49192 0.49882 0.50452 0.51435 0.51687 0.52575 0.53099 0.54114 0.54333 0.54577 0.55528 0.55978 0.57125 0.57353 0.57780 0.58460 0.58929 0.59543 0.61188 0.61332 0.61624 0.62040 0.62735 0.63444 0.64381 0.64608 0.64980 0.65309 0.66299 0.66809 0.67900 0.68352 0.68978 0.69620 0.69935 0.70684 0.71081 0.71262 0.71572 0.72262 0.72470 0.72723 0.73717 0.74088 0.74485 0.75395 0.75849 0.76384 0.76657 0.77089 0.78814 0.79062 0.79446 0.80759 0.82213 0.82653 0.83732 0.84522 0.85664 0.86871 0.87027 0.88674 0.89697 0.90082 0.91146 0.92013 0.92481 0.92894 0.94236 0.94899 0.96138 0.97167 0.98201 0.98384 0.99505 1.00221 1.00801 1.01547 1.02009 1.02931 1.03280 1.04074 1.05269 1.06350 1.07857 1.07995 1.09202 1.09329 1.10020 1.10891 1.12045 1.12891 1.13320 1.14827 1.15601 1.16002 1.16389 1.17618 1.18648 1.19069 1.20351 1.21240 1.22936 1.23745 1.25508 1.28112 1.28570 1.30164 1.31349 1.32642 1.33499 1.34038 1.35791 1.37370 1.38344 1.39619 1.40684 1.41116 1.43425 1.45440 1.46032 1.47231 1.47695 1.50555 1.52243 1.52650 1.53548 1.53723 1.55126 1.55462 1.55878 1.56380 1.56831 1.56853 1.57166 1.57794 1.58579 1.60339 1.61373 1.61786 1.62333 1.63047 1.63592 1.65408 1.66049 1.66573 1.67881 1.69061 1.69271 1.69953 1.70187 1.70396 1.71671 1.73074 1.73853 1.74401 1.75195 1.75270 1.76250 1.76799 1.76828 1.80058 1.80816 1.81858 1.83372 1.85245 1.86253 1.87269 1.87961 1.88206 1.88849 1.89315 1.89901 1.91188 1.91442 1.92627 1.93541 1.94403 1.95748 1.96598 1.98901 2.00060 2.01181 2.02149 2.05059 2.05600 2.06792 2.07313 2.08905 2.10433 2.12219 2.12773 2.14168 2.15071 2.15548 2.18406 2.19417 2.20866 2.21481 2.21876 2.22882 2.24031 2.25638 2.28089 2.30044 2.31340 2.32565 2.33961 2.34892 2.37343 2.40224 2.40727 2.42437 2.42885 2.44078 2.44972 2.45727 2.47284 2.48682 2.49747 2.51030 2.52514 2.53393 2.54261 2.54975 2.56010 2.56214 2.56679 2.57693 2.59411 2.60796 2.62006 2.63430 2.63673 2.64543 2.65804 2.66275 2.67893 2.68460 2.70688 2.71785 2.72599 2.73056 2.73462 2.74199 2.75651 2.75940 2.76809 2.77393 2.78387 2.79149 2.79790 2.81923 2.82044 2.83211 2.83383 2.84184 2.85755 2.86466 2.87235 2.88383 2.89076 2.89829 2.90452 2.91867 2.93591 2.94339 2.96057 2.96383 2.97787 2.98252 2.99290 3.00938 3.03369 3.04407 3.06667 3.07289 3.08307 3.10797 3.13467 3.14833 3.22663 3.23377 3.27019 3.27357 3.32528 3.34358 3.36046 3.36787 3.38491 3.41551 3.43138 3.45615 3.48552 3.50683 3.54862 3.57191 3.59306 3.62304 3.65927 3.66490 3.68557 3.73447 3.77160 3.79043 3.80549 3.82651 3.82995 3.83526 3.86420 3.87382 3.88680 3.91004 3.91248 3.93063 3.95190 3.98314 4.00502 4.04564 4.05257 4.08316 4.12168 4.12811 4.14231 4.22605 4.24005 4.37946 4.48146 4.73258 4.81225 4.85373 4.91250 4.97579 4.97647 5.04270 5.09581 5.11430 5.20392 5.27314 5.34618 5.37241 5.45935 5.73449 5.83594 5.90897 23.62970 23.85560 23.87952 23.90348 23.91518 23.93016 23.93662 23.95127 23.97216 23.98737 23.99660 24.09245 24.12321 24.21628 35.53895 35.66380 35.72407 35.75140 49.92539 50.01757 50.05663 1-A. 0.1477 2.7498 0.4927 2.7975 -100.2379 -127.9469 -126.0921 0.3122 6.0422 -0.6181 17.8544 -9.8546 -7.9998 0.3122 6.0422 -0.6181 39.7058 74.1704 -9.5819 -42.7568 18.2182 6.9743 -16.9498 13.3926 -2.2045 -2.6216 -4926.5475 -3550.0750 -654.7525 -65.6681 172.6269 -258.8826 -38.2512 15.8131 17.3909 -1261.3980 -1051.6236 -723.4327 59.3487 19.7820 9.9915 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243631 0.000000 6.326028 2.261581 0.000000 2.295715 4.605763 4.172856 0.000000 2.285978 4.338617 5.061434 2.350713 0.000000 4.475904 4.180666 2.701536 2.212221 4.190767 0.000000 4.206856 2.222084 2.337101 2.385895 2.725888 2.415060 0.000000 3.729257 5.285494 6.565943 4.482140 2.491196 6.178034 4.408716 0.000000 2.861262 5.211986 6.312682 3.728591 1.465373 5.631114 3.999502 1.530822 0.000000 2.817362 5.733220 4.809886 1.417902 3.675465 2.243841 3.544196 5.722231 4.965161 0.000000 3.499359 5.887115 6.784053 4.399366 3.088686 6.065568 4.742731 1.531281 2.571382 5.412864 0.000000 4.158850 5.506922 4.077238 2.258499 4.588191 1.388638 3.543260 6.638060 5.985342 1.400752 6.344738 0.000000 3.608521 3.455611 2.776597 1.396288 2.891673 1.351360 1.316970 4.891007 4.323970 2.281856 4.942338 2.255503 0.000000 1.229111 5.029374 5.184637 1.440064 1.336852 3.615727 3.001522 3.359872 2.455089 2.519182 3.398800 3.644999 2.548430 0.000000 2.901711 7.090939 6.189691 2.577458 4.476327 3.564806 4.881231 6.372953 5.557847 1.391907 5.925329 2.423583 3.656466 3.172670 0.000000 5.239841 6.693991 4.987014 3.591327 5.937466 2.519295 4.862611 7.962648 7.310930 2.445062 7.562496 1.387341 3.610998 4.912222 2.852215 0.000000 4.968445 6.465084 7.471605 5.678077 4.485594 7.069737 5.697808 2.543354 3.926520 6.649198 1.529959 7.438789 6.024715 4.843605 7.193680 8.607904 0.000000 4.280028 8.038902 6.810135 3.767461 5.833676 4.109017 5.892741 7.731591 6.951276 2.382214 7.200430 2.742773 4.593187 4.546524 1.397079 2.430593 8.386261 0.000000 5.264144 7.875945 6.313101 4.161422 6.447614 3.716799 5.891419 8.428462 7.711676 2.774748 7.921180 2.371682 4.582158 5.256609 2.444325 1.394261 9.019879 1.400101 0.000000 5.559352 1.353788 1.233744 3.618221 4.015247 2.848262 1.361650 5.422489 5.178734 4.574505 5.786427 4.201096 2.310783 4.361108 5.959808 5.351263 6.523271 6.806867 6.560072 0.000000 7.670391 1.444678 2.655651 5.932489 5.780718 5.142300 3.559196 6.580212 6.604058 6.951038 7.169626 6.523870 4.678938 6.456015 8.333903 7.575429 7.576032 9.174057 8.851033 2.377781 0.000000 4.507654 6.130831 7.573192 5.509391 3.406522 7.258419 5.435008 1.096239 2.134738 6.725771 2.161144 7.695921 5.959378 4.297268 7.283869 9.013788 2.779640 8.655062 9.424928 6.401420 7.361558 0.000000 4.401265 4.448444 5.948977 4.626246 2.726579 6.002282 3.974514 1.096831 2.153135 5.956407 2.162427 6.676903 4.712938 3.758413 6.803367 8.031930 2.767301 8.127729 8.665353 4.780419 5.657238 1.759060 0.000000 3.736904 5.213019 6.554724 4.398286 2.071859 6.159877 4.323016 2.162745 1.091706 5.676702 3.503380 6.623096 4.831846 3.240575 6.320512 7.964695 4.703021 7.703366 8.423654 5.374565 6.536167 2.426002 2.490429 0.000000 2.486007 6.216352 7.130918 3.995027 2.082830 6.095274 4.794100 2.172423 1.089799 5.026767 2.816283 6.214043 4.873008 2.571122 5.346233 7.457771 4.239883 6.735807 7.662333 6.056901 7.629451 2.506070 3.066152 1.761414 0.000000 3.217723 6.808418 7.572857 4.651657 3.442419 6.523968 5.450372 2.155501 2.797865 5.494724 1.096055 6.586923 5.453012 3.504655 5.751321 7.730815 2.163051 7.016880 7.898719 6.603892 8.139285 2.501649 3.062952 3.773024 2.600022 0.000000 3.044791 5.350254 5.948028 3.545531 2.763449 5.078460 3.992820 2.161827 2.809213 4.501074 1.095751 5.344929 4.043977 2.800573 5.106822 6.542586 2.155711 6.332958 6.954942 5.049433 6.645989 3.066161 2.519573 3.816117 3.135366 1.755771 0.000000 3.150988 3.320455 4.190902 2.447584 1.021643 3.793653 1.883342 2.835878 2.146772 3.862600 3.519300 4.487257 2.444459 2.008705 4.903297 5.872420 4.722182 6.180671 6.588127 3.076970 4.761330 3.793569 2.656943 2.470393 2.997622 4.111932 3.091882 0.000000 2.347170 7.531337 6.908461 2.927109 4.314057 4.404285 5.312792 6.030335 5.167546 2.161101 5.578114 3.409571 4.218814 3.008209 1.077696 3.929871 6.904965 2.160493 3.421716 6.516513 8.854551 6.839219 6.616341 5.951654 4.763288 5.227594 4.908882 4.942774 0.000000 6.233819 6.836452 4.882742 4.408343 6.717347 2.845505 5.259062 8.724089 8.129184 3.424364 8.347175 2.154241 4.128671 5.797727 3.934765 1.082678 9.309342 3.422612 2.172430 5.484423 7.535154 9.797199 8.686644 8.740003 8.365357 8.603805 7.299138 6.520764 5.012445 0.000000 5.499023 5.817098 6.939116 5.796986 4.642730 6.914562 5.379991 2.806491 4.239834 6.849512 2.176963 7.468039 5.885418 5.139538 7.573382 8.662466 1.095063 8.744281 9.230811 6.009506 6.803926 3.143293 2.581805 4.899855 4.787501 3.078358 2.516452 4.639504 7.420479 9.263301 0.000000 5.604582 7.193120 8.386833 6.543765 5.086297 8.048989 6.547624 2.805713 4.239390 7.550848 2.178256 8.413846 6.942039 5.564580 8.031931 9.603457 1.094999 9.261566 9.972200 7.376741 8.280586 2.594547 3.120230 4.873477 4.460612 2.526778 3.073880 5.384499 7.643655 10.334961 1.767894 0.000000 5.240498 7.119805 7.870699 5.973835 5.149671 7.278010 6.219470 3.498048 4.744204 6.758925 2.181415 7.519855 6.375966 5.256702 7.191153 8.576559 1.093980 8.278020 8.904880 7.037166 8.203940 3.783319 3.775620 5.620322 4.928202 2.507440 2.498411 5.425452 6.915427 9.271905 1.768464 1.768709 0.000000 4.793077 9.076583 7.892308 4.689351 6.589504 5.190894 6.905676 8.384572 7.586660 3.364398 7.792957 3.826244 5.622299 5.275366 2.140235 3.405095 8.976283 1.083529 2.150968 7.864687 10.236919 9.243938 8.879915 8.352645 7.235240 7.474016 6.995766 7.041859 2.474196 4.312504 9.431254 9.800301 8.807407 0.000000 6.287447 8.819213 7.124561 5.242935 7.530124 4.638858 6.902121 9.494126 8.786526 3.858029 8.940382 3.359525 5.605010 6.332067 3.417162 2.145224 9.999879 2.153443 1.083440 7.483921 9.720512 10.486826 9.733829 9.499103 8.709889 8.890517 7.968504 7.664420 4.305946 2.501611 10.214739 10.960067 9.825568 2.469861 0.000000 8.082762 2.092859 2.657222 6.210599 6.250144 5.206323 3.922901 7.343888 7.177933 7.123161 7.978682 6.577870 4.912404 6.856568 8.502318 7.534002 8.506304 9.255361 8.839856 2.682772 1.090991 8.141847 6.481833 7.048515 8.164619 8.895720 7.413086 5.238119 9.084979 7.405290 7.788676 9.223660 9.132311 10.324039 9.658667 0.000000 8.158487 2.024602 3.712210 6.625879 6.110492 6.085514 4.245472 6.595338 6.723110 7.752068 7.326005 7.449113 5.471187 6.957371 9.114263 8.560619 7.627760 10.038504 9.801960 3.249145 1.087934 7.247633 5.597229 6.532393 7.790200 8.328514 6.951112 5.106522 9.548701 8.573367 6.802316 8.215681 8.342465 11.085066 10.703284 1.787701 0.000000 8.015188 2.092891 2.658554 6.212244 6.285182 5.214055 3.925923 6.961811 7.139526 7.128692 7.347450 6.587147 4.916556 6.834961 8.513079 7.549247 7.605917 9.271173 8.857185 2.684475 1.091006 7.781174 6.030686 7.206192 8.149401 8.345681 6.751579 5.292750 9.094747 7.422945 6.771333 8.373086 8.119609 10.341837 9.678785 1.787585 1.787532 0.000000 5.456418 3.984029 2.069306 3.176364 4.952084 1.013747 2.721648 6.836138 6.377067 3.232390 6.767743 2.165145 2.067533 4.534930 4.508071 2.921606 7.653827 4.892763 4.267268 2.640041 4.693714 7.916337 6.522691 6.832923 6.937525 7.323086 5.779945 4.398890 5.391643 2.865849 7.372151 8.648313 7.867617 5.973309 5.055669 4.653558 5.715979 4.664153 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142745 0.2447364 0.1533576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 5.81208631e-02 1.08183841e+00 1.93849104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006964115 -0.018877109 -0.000240659 0.013458340 -0.004105773 0.003402311 -0.010451663 0.015144779 -0.005936176 -0.000204322 -0.004146593 0.000946146 0.003583963 0.002270424 0.003312455 -0.003630514 0.009337240 -0.003162491 0.008273026 -0.001247837 0.001742694 0.002872747 0.000191654 0.000395522 0.003816749 -0.004920100 0.004172662 -0.003773880 -0.003060174 0.000040379 -0.002160818 -0.000449849 -0.001295198 -0.004602635 0.001967053 -0.001468308 0.002337042 0.000613162 0.000345968 0.005181177 0.008436505 0.000661262 0.000385343 -0.005457600 0.001642834 -0.001977846 0.004556712 -0.001510867 0.001504005 -0.000510262 -0.002653158 -0.003608754 -0.003800275 0.000313069 -0.004954582 0.001147710 -0.001274069 -0.003290661 -0.010120493 0.002498962 0.006770126 0.011132422 -0.001680301 0.001112842 -0.001462026 0.000374432 0.000098318 0.001680797 -0.000255235 0.000665291 0.000953367 0.001407767 -0.001565282 -0.000528789 -0.000543312 -0.000823146 -0.001544752 0.000683070 -0.001532729 0.001266247 0.000545455 -0.000385978 0.002493466 -0.001216336 0.001948652 -0.000175470 0.000367059 0.000166508 0.001255464 -0.000243532 0.000972163 0.002229233 -0.000118799 0.001632892 -0.001598166 0.000927589 -0.001105961 -0.000769503 -0.002121062 -0.001119973 -0.001241878 0.000090442 -0.001565009 0.000290472 -0.000327501 -0.002325562 -0.000640211 0.001240459 0.001550617 -0.001161777 0.000581031 -0.001770031 -0.001323376 -0.001416026 0.001483659 0.002175307 -0.000228537 0.018877109 0.004076859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413627001549 -989.413630826924 -0.000003825375 -989.413630825066 0.000000001858 -989.413630872446 -0.000000047380 -989.413630873472 -0.000000001026 -989.413630873782 -0.000000000309 -989.413630874009 -0.000000000227 -989.413630873870 0.000000000139 -989.413630874 8 9.853062666043e+02 -5.693685887976e+03 2.026071882559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT67068.500S Wed Mar 16 22:30:57 2022 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.474597 -0.139953 -0.424972 -0.168161 -0.216074 -0.272897 -0.625579 -0.220585 -0.120773 0.989765 -0.113659 0.379334 0.407438 -0.010058 -0.563083 -0.703300 -0.620534 -0.473354 -0.223785 0.289305 -0.146122 0.158180 0.161489 0.175930 0.178183 0.151838 0.151155 0.407719 0.177334 0.165300 0.143678 0.144458 0.145324 0.167723 0.169244 0.175215 0.181728 0.175260 0.421885 -0.00000 -19.17160 -19.11724 -19.11041 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08745 -1.05307 -1.02439 -0.95189 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30078 -0.28546 -0.27281 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02594 0.03035 0.03106 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06834 0.07084 0.07380 0.07627 0.07903 0.08153 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13137 0.13313 0.13703 0.14352 0.14676 0.14876 0.15042 0.15523 0.15765 0.15937 0.16023 0.16370 0.16952 0.17154 0.17699 0.17887 0.18044 0.18070 0.18879 0.18969 0.19328 0.19422 0.19758 0.20013 0.20264 0.20666 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23280 0.23688 0.24087 0.24415 0.24773 0.24875 0.25126 0.25537 0.25908 0.26331 0.26460 0.27121 0.27215 0.27580 0.27895 0.28220 0.28717 0.28875 0.29261 0.29479 0.29869 0.30236 0.30710 0.30940 0.31261 0.31514 0.31835 0.32255 0.32376 0.32965 0.33779 0.34191 0.34797 0.35101 0.35577 0.35665 0.36000 0.36163 0.37507 0.38121 0.38555 0.39936 0.40381 0.41307 0.41570 0.42192 0.42963 0.43575 0.44472 0.45025 0.45759 0.46135 0.46360 0.47075 0.47237 0.48412 0.49372 0.50433 0.51159 0.51559 0.51661 0.52544 0.53721 0.54053 0.54491 0.54838 0.55333 0.56678 0.56887 0.57538 0.58381 0.58667 0.59504 0.60405 0.61299 0.61513 0.62157 0.62340 0.62713 0.63923 0.64422 0.64680 0.65289 0.66052 0.66681 0.67707 0.67960 0.68606 0.69343 0.69791 0.70427 0.70648 0.71137 0.71407 0.71809 0.72155 0.72509 0.73429 0.73625 0.74148 0.75207 0.75411 0.76050 0.76321 0.76663 0.78570 0.78874 0.79093 0.80643 0.82129 0.82440 0.83540 0.84473 0.85304 0.86169 0.86797 0.88476 0.89394 0.89787 0.90778 0.91885 0.92103 0.93215 0.93869 0.94454 0.95581 0.97193 0.97670 0.98076 0.99319 1.00538 1.00829 1.01346 1.01958 1.02748 1.03436 1.03747 1.04944 1.05288 1.07429 1.07834 1.08947 1.09234 1.09856 1.10226 1.11949 1.12337 1.13020 1.14531 1.15199 1.15472 1.15887 1.17349 1.18007 1.18565 1.20314 1.20988 1.22329 1.23362 1.25094 1.27582 1.28314 1.29933 1.31092 1.31938 1.33311 1.33660 1.35352 1.36988 1.37686 1.39202 1.40638 1.41950 1.43090 1.44656 1.44839 1.46775 1.47314 1.49756 1.51208 1.51879 1.52922 1.53622 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57167 1.58000 1.59750 1.60650 1.61029 1.61782 1.62857 1.63440 1.64723 1.65435 1.65843 1.66858 1.67998 1.68791 1.69255 1.69602 1.70502 1.71455 1.72264 1.73089 1.74056 1.74682 1.75126 1.75546 1.76131 1.76941 1.78318 1.80705 1.81719 1.82695 1.83449 1.84773 1.86355 1.86950 1.87422 1.87990 1.88842 1.89482 1.90335 1.91249 1.91828 1.92514 1.93083 1.93771 1.95854 1.97895 1.99744 2.00535 2.01363 2.02899 2.04307 2.05553 2.06236 2.08327 2.09983 2.11195 2.11762 2.12902 2.13871 2.14497 2.17446 2.18419 2.19843 2.20839 2.21023 2.21834 2.22851 2.24786 2.27067 2.29527 2.30255 2.31822 2.33063 2.34025 2.37664 2.39073 2.39732 2.41737 2.42524 2.43868 2.44245 2.45437 2.47246 2.48292 2.48730 2.50334 2.52076 2.52510 2.53822 2.54057 2.54686 2.54836 2.56114 2.57021 2.58965 2.59255 2.61082 2.62270 2.63533 2.63847 2.65572 2.65860 2.67353 2.67907 2.69946 2.70541 2.71468 2.72315 2.72744 2.73472 2.74322 2.75291 2.76141 2.77099 2.77925 2.78600 2.80632 2.81141 2.81677 2.82009 2.82763 2.83482 2.84758 2.85280 2.86702 2.87169 2.87752 2.88785 2.89418 2.91303 2.91964 2.92547 2.94361 2.95465 2.96671 2.97992 2.98545 2.99551 3.01179 3.02539 3.04442 3.04869 3.07574 3.09331 3.11826 3.12286 3.20639 3.21202 3.23957 3.25626 3.30145 3.31825 3.34474 3.34797 3.35873 3.39195 3.41427 3.43766 3.46631 3.48250 3.52798 3.54927 3.56989 3.59690 3.63024 3.64107 3.66470 3.71030 3.74655 3.78642 3.79742 3.81879 3.82149 3.83105 3.85501 3.86689 3.88276 3.89703 3.91052 3.91781 3.94571 3.96899 4.00854 4.03740 4.04038 4.06153 4.10543 4.11712 4.12598 4.21779 4.22303 4.35864 4.45944 4.70456 4.77922 4.83825 4.87914 4.95431 4.97521 5.04048 5.09254 5.09932 5.17600 5.25857 5.32274 5.34406 5.42856 5.70051 5.81944 5.88126 23.62016 23.81577 23.85515 23.87686 23.88741 23.91076 23.91893 23.93926 23.95305 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64373 35.69823 35.72780 49.91901 50.00084 50.03911 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460474 -0.164739 -0.424817 -0.120058 -0.208549 -0.279737 -0.598853 -0.195752 -0.161884 0.948543 -0.124159 0.376436 0.374430 -0.033073 -0.521941 -0.682380 -0.623764 -0.487164 -0.226332 0.277407 -0.135994 0.160052 0.162258 0.179283 0.181337 0.154239 0.153952 0.397042 0.178940 0.167922 0.144831 0.145786 0.146331 0.170738 0.171990 0.176356 0.183244 0.176662 0.421892 -0.00000 1.38056530e-01 1.01629472e+00 1.59028200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3509 2.5832 0.4042 2.6380 -99.4935 -127.8741 -126.4075 0.5006 5.9466 -0.0723 18.4315 -9.9491 -8.4825 0.5006 5.9466 -0.0723 39.7761 76.6050 -9.0562 -42.9738 16.5486 6.9268 -17.2072 12.4732 -3.8019 -2.4062 -4759.8457 -3668.1406 -688.9631 -71.4548 171.7531 -266.9053 -34.5014 19.2919 20.6461 -1251.8728 -1031.7186 -750.9686 67.4839 16.6629 8.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4136309 2.773E-9 1.362E-6 13.3186353,-6.9786875,-6.3399478,-2.9774043,4.3101614,-0.4882858 C01 [X(C14H18N4O3)] -0.0129986 1.0273678 -0.1468022 0.000000316 -0.000002856 -0.000000439 -0.000005051 -0.000001703 -0.000000716 -0.000001855 0.000000585 -0.000001584 -0.000000487 -0.000003400 0.000001900 -0.000000502 -0.000001110 0.000001157 -0.000000000 -0.000000641 0.000000078 -0.000002158 -0.000001824 0.000000160 -0.000001220 -0.000000128 0.000000977 -0.000000137 0.000000357 0.000000139 0.000000664 -0.000000171 -0.000000736 0.000000323 -0.000000231 0.000001366 -0.000000067 0.000000544 -0.000001893 0.000001928 0.000002455 -0.000001402 -0.000001251 0.000004835 -0.000001267 0.000000025 0.000000793 -0.000000140 0.000000635 0.000001076 -0.000000770 0.000000392 -0.000000598 0.000001603 -0.000000493 0.000000793 -0.000000877 -0.000000059 -0.000000581 -0.000001209 0.000007231 0.000001542 0.000000265 0.000001532 0.000001663 -0.000000600 -0.000000097 -0.000000113 0.000001494 0.000000014 -0.000000133 0.000000984 -0.000000526 0.000000808 0.000001358 -0.000000361 0.000000579 0.000001013 -0.000000095 -0.000000190 0.000001287 -0.000000018 -0.000000318 0.000000419 0.000000032 0.000000073 0.000000086 -0.000001153 0.000000634 0.000000378 0.000000158 -0.000000137 -0.000001594 0.000000357 -0.000000721 0.000001219 0.000000252 -0.000000687 0.000001616 0.000000493 -0.000000818 0.000001081 -0.000000047 0.000000282 -0.000000829 0.000000165 0.000000388 -0.000001501 0.000000132 -0.000000246 -0.000000552 0.000000133 -0.000000296 -0.000000246 0.000000447 -0.000000565 -0.000000384 0.000000352 0.000000059 -0.000001839 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF21 water EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF21 water Redundant internal coordinates found in file. (old form). 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2291 1.3538 1.4447 1.2337 1.4179 1.3963 1.4401 1.4654 1.3369 1.0216 1.3886 1.3514 1.0137 1.317 1.3616 1.5308 1.5313 1.0962 1.0968 1.0917 1.0898 1.4008 1.3919 1.53 1.0961 1.0958 1.3873 1.3971 1.0777 1.3943 1.0827 1.0951 1.095 1.094 1.4001 1.0835 1.0834 1.091 1.0879 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3147 108.3536 123.636 127.9136 122.2894 118.2577 116.1523 110.8008 127.961 121.2368 119.2276 114.2262 107.5482 108.9322 109.5596 109.6255 106.662 112.4783 107.3376 108.3063 109.9827 110.8643 107.6913 106.5012 133.0689 120.417 112.3672 109.1297 109.6416 109.8111 109.2541 106.4631 107.1078 130.3336 122.5563 107.2348 123.1008 129.6644 118.4386 125.9177 115.6203 117.3319 121.589 121.0791 116.998 120.925 122.0768 110.9709 111.0779 111.3924 107.6532 107.7768 107.8031 121.8191 118.7181 119.4628 120.8755 119.4232 119.701 121.7921 109.8327 128.3752 110.4759 105.2783 110.4775 110.2598 110.0181 110.2431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.149 -179.8045 60.8672 179.891 -61.1041 0.1441 -178.5082 -176.5297 4.818 -0.3518 179.6277 176.1379 -3.8827 8.3531 -169.9918 -167.6444 14.0108 96.5841 -142.3107 -26.2957 -62.0979 59.0072 175.0223 12.4694 -169.3277 171.5693 -10.2278 -0.3438 179.0956 -179.9277 -0.4883 0.4325 -179.5451 -179.9512 0.0712 179.5051 -0.5204 179.9092 -0.0405 -64.3202 176.1009 57.1117 173.8547 54.2759 -64.7134 58.6165 -60.9624 -179.9517 -179.9448 -57.8956 58.3545 -59.2316 62.8176 179.0678 57.4956 179.5448 -64.2051 0.1128 -179.3802 178.9711 -0.5218 178.9832 -1.0535 0.4816 -179.555 -60.013 59.7082 179.9004 178.3254 -61.9534 58.2388 61.9082 -178.3706 -58.1783 -179.2164 0.6248 0.1479 179.9891 -0.1035 179.8722 179.933 -0.0913 0.238 -179.9527 -179.6012 0.2081 -0.2638 179.9274 179.7607 -0.0481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00159 0.00229 0.00283 0.00335 0.00400 0.00446 0.00453 0.00523 0.00943 0.01117 0.01179 0.01362 0.01593 0.01671 0.01717 0.01931 0.01990 0.02389 0.02406 0.02776 0.02957 0.03011 0.03147 0.03342 0.03643 0.03755 0.03770 0.03906 0.04313 0.04482 0.04521 0.05068 0.05705 0.07043 0.07312 0.08225 0.08259 0.08339 0.09406 0.09903 0.10614 0.10863 0.11605 0.11842 0.11976 0.12016 0.12134 0.12362 0.12514 0.13605 0.13678 0.15722 0.16379 0.17474 0.18511 0.18703 0.18872 0.19154 0.19296 0.20451 0.20720 0.21688 0.22310 0.22516 0.23340 0.23607 0.24245 0.24750 0.27146 0.27670 0.27948 0.29088 0.30647 0.31228 0.32212 0.32336 0.32399 0.32754 0.32782 0.32996 0.33282 0.33379 0.33433 0.33806 0.34029 0.34334 0.34559 0.35513 0.35730 0.35823 0.35946 0.36140 0.36822 0.37359 0.38055 0.39557 0.40165 0.41168 0.41611 0.45093 0.45631 0.46477 0.48435 0.49191 0.50075 0.51439 0.53756 0.71545 0.74689 0.76497 0.80961 Angle between quadratic step and forces= 75.30 degrees. 1 2 0.00048122 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.32268 2.55829 2.73005 2.33144 2.67945 2.63860 2.72133 2.76915 2.52629 1.93063 2.62415 2.55370 1.91570 2.48871 2.57314 2.89283 2.89370 2.07159 2.07271 2.06303 2.05942 2.64704 2.63032 2.89120 2.07124 2.07067 2.62169 2.64010 2.03655 2.63477 2.04597 2.06937 2.06925 2.06732 2.64581 2.04757 2.04740 2.06167 2.05590 2.06170 2.03007 1.89113 2.15786 2.23251 2.13435 2.06399 2.02724 1.93384 2.23334 2.11598 2.08091 1.99362 1.87707 1.90123 1.91218 1.91333 1.86160 1.96312 1.87339 1.89030 1.91956 1.93495 1.87957 1.85880 2.32249 2.10167 1.96118 1.90467 1.91361 1.91656 1.90684 1.85813 1.86938 2.27475 2.13901 1.87160 2.14851 2.26307 2.06714 2.19768 2.01795 2.04783 2.12213 2.11323 2.04200 2.11054 2.13064 1.93681 1.93867 1.94416 1.87890 1.88106 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12567 1.91694 2.24057 1.92817 1.83745 1.92820 1.92440 1.92018 1.92411 0.00260 -3.13818 1.06233 3.13969 -1.06647 0.00252 -3.11556 -3.08102 0.08409 -0.00614 3.13509 3.07419 -0.06777 0.14579 -2.96692 -2.92595 0.24453 1.68571 -2.48379 -0.45895 -1.08381 1.02987 3.05471 0.21763 -2.95533 2.99445 -0.17851 -0.00600 3.12581 -3.14033 -0.00852 0.00755 -3.13365 -3.14074 0.00124 3.13295 -0.00908 3.14001 -0.00071 -1.12260 3.07354 0.99679 3.03434 0.94729 -1.12946 1.02305 -1.06400 -3.14075 -3.14063 -1.01047 1.01848 -1.03379 1.09637 3.12532 1.00349 3.13365 -1.12059 0.00197 -3.13077 3.12364 -0.00911 3.12385 -0.01839 0.00841 -3.13383 -1.04743 1.04210 3.13985 3.11236 -1.08129 1.01646 1.08050 -3.11315 -1.01540 -3.12792 0.01091 0.00258 3.14140 -0.00181 3.13936 3.14042 -0.00159 0.00415 -3.14077 -3.13463 0.00363 -0.00460 3.14033 3.13742 -0.00084 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00007 0.00018 0.00025 -0.00002 -0.00004 -0.00020 -0.00022 0.00020 0.00022 0.00040 0.00043 0.00001 0.00000 0.00001 0.00032 0.00032 0.00032 0.00017 0.00015 -0.00014 -0.00017 -0.00001 -0.00005 -0.00004 -0.00008 0.00002 0.00005 0.00004 0.00007 -0.00003 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00005 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00007 0.00018 0.00025 -0.00002 -0.00004 -0.00020 -0.00022 0.00020 0.00022 0.00040 0.00043 0.00001 0.00000 0.00001 0.00032 0.00032 0.00032 0.00017 0.00015 -0.00014 -0.00017 -0.00001 -0.00005 -0.00004 -0.00008 0.00002 0.00005 0.00004 0.00007 -0.00003 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00005 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 2.32269 2.55827 2.73005 2.33144 2.67944 2.63861 2.72131 2.76916 2.52629 1.93063 2.62415 2.55370 1.91570 2.48871 2.57315 2.89283 2.89370 2.07159 2.07271 2.06303 2.05942 2.64704 2.63032 2.89120 2.07124 2.07067 2.62169 2.64010 2.03655 2.63477 2.04597 2.06937 2.06925 2.06732 2.64581 2.04757 2.04740 2.06167 2.05590 2.06170 2.03008 1.89113 2.15786 2.23250 2.13434 2.06393 2.02721 1.93384 2.23334 2.11598 2.08092 1.99362 1.87707 1.90122 1.91218 1.91333 1.86160 1.96310 1.87340 1.89030 1.91956 1.93495 1.87957 1.85880 2.32248 2.10168 1.96117 1.90467 1.91361 1.91657 1.90684 1.85813 1.86938 2.27475 2.13901 1.87160 2.14851 2.26308 2.06715 2.19768 2.01795 2.04783 2.12213 2.11323 2.04200 2.11054 2.13064 1.93680 1.93868 1.94417 1.87890 1.88106 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12568 1.91694 2.24056 1.92816 1.83745 1.92820 1.92440 1.92018 1.92411 0.00263 -3.13815 1.06237 3.13972 -1.06643 0.00253 -3.11548 -3.08084 0.08433 -0.00616 3.13505 3.07399 -0.06799 0.14599 -2.96670 -2.92554 0.24496 1.68572 -2.48379 -0.45894 -1.08349 1.03019 3.05504 0.21780 -2.95518 2.99431 -0.17868 -0.00601 3.12575 -3.14037 -0.00860 0.00757 -3.13361 -3.14070 0.00131 3.13293 -0.00914 3.13995 -0.00076 -1.12258 3.07356 0.99680 3.03435 0.94731 -1.12945 1.02307 -1.06398 -3.14074 -3.14064 -1.01048 1.01847 -1.03379 1.09637 3.12532 1.00348 3.13365 -1.12059 0.00197 -3.13074 3.12358 -0.00912 3.12379 -0.01844 0.00842 -3.13381 -1.04742 1.04211 3.13986 3.11237 -1.08129 1.01647 1.08051 -3.11315 -1.01540 -3.12787 0.01095 0.00258 3.14140 -0.00181 3.13936 3.14042 -0.00160 0.00417 -3.14076 -3.13461 0.00364 -0.00461 3.14033 3.13740 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002360 0.000481 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.453131e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2291 1.3538 1.4447 1.2337 1.4179 1.3963 1.4401 1.4654 1.3369 1.0216 1.3886 1.3514 1.0137 1.317 1.3616 1.5308 1.5313 1.0962 1.0968 1.0917 1.0898 1.4008 1.3919 1.53 1.0961 1.0958 1.3873 1.3971 1.0777 1.3943 1.0827 1.0951 1.095 1.094 1.4001 1.0835 1.0834 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3147 108.3536 123.636 127.9136 122.2894 118.2577 116.1523 110.8008 127.961 121.2368 119.2276 114.2262 107.5482 108.9322 109.5596 109.6255 106.662 112.4783 107.3376 108.3063 109.9827 110.8643 107.6913 106.5012 133.0689 120.417 112.3672 109.1297 109.6416 109.8111 109.2541 106.4631 107.1078 130.3336 122.5563 107.2348 123.1008 129.6644 118.4386 125.9177 115.6203 117.3319 121.589 121.0791 116.998 120.925 122.0768 110.9709 111.0779 111.3924 107.6532 107.7768 107.8031 121.8191 118.7181 119.4628 120.8755 119.4232 119.701 121.7921 109.8327 128.3752 110.4759 105.2783 110.4775 110.2598 110.0181 110.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.149 -179.8045 60.8672 179.891 -61.1041 0.1441 -178.5082 -176.5297 4.818 -0.3518 179.6277 176.1379 -3.8827 8.3531 -169.9918 -167.6444 14.0108 96.5841 -142.3107 -26.2957 -62.0979 59.0072 175.0223 12.4694 -169.3277 171.5693 -10.2278 -0.3438 179.0956 -179.9277 -0.4883 0.4325 -179.5451 -179.9512 0.0712 179.5051 -0.5204 179.9092 -0.0405 -64.3202 176.1009 57.1117 173.8547 54.2759 -64.7134 58.6165 -60.9624 -179.9517 -179.9448 -57.8956 58.3545 -59.2316 62.8176 179.0678 57.4956 179.5448 -64.2051 0.1128 -179.3802 178.9711 -0.5218 178.9832 -1.0535 0.4816 -179.555 -60.013 59.7082 179.9004 178.3254 -61.9534 58.2388 61.9082 -178.3706 -58.1783 -179.2164 0.6248 0.1479 179.9891 -0.1035 179.8722 179.933 -0.0913 0.238 -179.9527 -179.6012 0.2081 -0.2638 179.9274 179.7607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1692.9191912897 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0368498408 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.243631 0.000000 6.326028 2.261581 0.000000 2.295715 4.605763 4.172856 0.000000 2.285978 4.338617 5.061434 2.350713 0.000000 4.475904 4.180666 2.701536 2.212221 4.190767 0.000000 4.206856 2.222084 2.337101 2.385895 2.725888 2.415060 0.000000 3.729257 5.285494 6.565943 4.482140 2.491196 6.178034 4.408716 0.000000 2.861262 5.211986 6.312682 3.728591 1.465373 5.631114 3.999502 1.530822 0.000000 2.817362 5.733220 4.809886 1.417902 3.675465 2.243841 3.544196 5.722231 4.965161 0.000000 3.499359 5.887115 6.784053 4.399366 3.088686 6.065568 4.742731 1.531281 2.571382 5.412864 0.000000 4.158850 5.506922 4.077238 2.258499 4.588191 1.388638 3.543260 6.638060 5.985342 1.400752 6.344738 0.000000 3.608521 3.455611 2.776597 1.396288 2.891673 1.351360 1.316970 4.891007 4.323970 2.281856 4.942338 2.255503 0.000000 1.229111 5.029374 5.184637 1.440064 1.336852 3.615727 3.001522 3.359872 2.455089 2.519182 3.398800 3.644999 2.548430 0.000000 2.901711 7.090939 6.189691 2.577458 4.476327 3.564806 4.881231 6.372953 5.557847 1.391907 5.925329 2.423583 3.656466 3.172670 0.000000 5.239841 6.693991 4.987014 3.591327 5.937466 2.519295 4.862611 7.962648 7.310930 2.445062 7.562496 1.387341 3.610998 4.912222 2.852215 0.000000 4.968445 6.465084 7.471605 5.678077 4.485594 7.069737 5.697808 2.543354 3.926520 6.649198 1.529959 7.438789 6.024715 4.843605 7.193680 8.607904 0.000000 4.280028 8.038902 6.810135 3.767461 5.833676 4.109017 5.892741 7.731591 6.951276 2.382214 7.200430 2.742773 4.593187 4.546524 1.397079 2.430593 8.386261 0.000000 5.264144 7.875945 6.313101 4.161422 6.447614 3.716799 5.891419 8.428462 7.711676 2.774748 7.921180 2.371682 4.582158 5.256609 2.444325 1.394261 9.019879 1.400101 0.000000 5.559352 1.353788 1.233744 3.618221 4.015247 2.848262 1.361650 5.422489 5.178734 4.574505 5.786427 4.201096 2.310783 4.361108 5.959808 5.351263 6.523271 6.806867 6.560072 0.000000 7.670391 1.444678 2.655651 5.932489 5.780718 5.142300 3.559196 6.580212 6.604058 6.951038 7.169626 6.523870 4.678938 6.456015 8.333903 7.575429 7.576032 9.174057 8.851033 2.377781 0.000000 4.507654 6.130831 7.573192 5.509391 3.406522 7.258419 5.435008 1.096239 2.134738 6.725771 2.161144 7.695921 5.959378 4.297268 7.283869 9.013788 2.779640 8.655062 9.424928 6.401420 7.361558 0.000000 4.401265 4.448444 5.948977 4.626246 2.726579 6.002282 3.974514 1.096831 2.153135 5.956407 2.162427 6.676903 4.712938 3.758413 6.803367 8.031930 2.767301 8.127729 8.665353 4.780419 5.657238 1.759060 0.000000 3.736904 5.213019 6.554724 4.398286 2.071859 6.159877 4.323016 2.162745 1.091706 5.676702 3.503380 6.623096 4.831846 3.240575 6.320512 7.964695 4.703021 7.703366 8.423654 5.374565 6.536167 2.426002 2.490429 0.000000 2.486007 6.216352 7.130918 3.995027 2.082830 6.095274 4.794100 2.172423 1.089799 5.026767 2.816283 6.214043 4.873008 2.571122 5.346233 7.457771 4.239883 6.735807 7.662333 6.056901 7.629451 2.506070 3.066152 1.761414 0.000000 3.217723 6.808418 7.572857 4.651657 3.442419 6.523968 5.450372 2.155501 2.797865 5.494724 1.096055 6.586923 5.453012 3.504655 5.751321 7.730815 2.163051 7.016880 7.898719 6.603892 8.139285 2.501649 3.062952 3.773024 2.600022 0.000000 3.044791 5.350254 5.948028 3.545531 2.763449 5.078460 3.992820 2.161827 2.809213 4.501074 1.095751 5.344929 4.043977 2.800573 5.106822 6.542586 2.155711 6.332958 6.954942 5.049433 6.645989 3.066161 2.519573 3.816117 3.135366 1.755771 0.000000 3.150988 3.320455 4.190902 2.447584 1.021643 3.793653 1.883342 2.835878 2.146772 3.862600 3.519300 4.487257 2.444459 2.008705 4.903297 5.872420 4.722182 6.180671 6.588127 3.076970 4.761330 3.793569 2.656943 2.470393 2.997622 4.111932 3.091882 0.000000 2.347170 7.531337 6.908461 2.927109 4.314057 4.404285 5.312792 6.030335 5.167546 2.161101 5.578114 3.409571 4.218814 3.008209 1.077696 3.929871 6.904965 2.160493 3.421716 6.516513 8.854551 6.839219 6.616341 5.951654 4.763288 5.227594 4.908882 4.942774 0.000000 6.233819 6.836452 4.882742 4.408343 6.717347 2.845505 5.259062 8.724089 8.129184 3.424364 8.347175 2.154241 4.128671 5.797727 3.934765 1.082678 9.309342 3.422612 2.172430 5.484423 7.535154 9.797199 8.686644 8.740003 8.365357 8.603805 7.299138 6.520764 5.012445 0.000000 5.499023 5.817098 6.939116 5.796986 4.642730 6.914562 5.379991 2.806491 4.239834 6.849512 2.176963 7.468039 5.885418 5.139538 7.573382 8.662466 1.095063 8.744281 9.230811 6.009506 6.803926 3.143293 2.581805 4.899855 4.787501 3.078358 2.516452 4.639504 7.420479 9.263301 0.000000 5.604582 7.193120 8.386833 6.543765 5.086297 8.048989 6.547624 2.805713 4.239390 7.550848 2.178256 8.413846 6.942039 5.564580 8.031931 9.603457 1.094999 9.261566 9.972200 7.376741 8.280586 2.594547 3.120230 4.873477 4.460612 2.526778 3.073880 5.384499 7.643655 10.334961 1.767894 0.000000 5.240498 7.119805 7.870699 5.973835 5.149671 7.278010 6.219470 3.498048 4.744204 6.758925 2.181415 7.519855 6.375966 5.256702 7.191153 8.576559 1.093980 8.278020 8.904880 7.037166 8.203940 3.783319 3.775620 5.620322 4.928202 2.507440 2.498411 5.425452 6.915427 9.271905 1.768464 1.768709 0.000000 4.793077 9.076583 7.892308 4.689351 6.589504 5.190894 6.905676 8.384572 7.586660 3.364398 7.792957 3.826244 5.622299 5.275366 2.140235 3.405095 8.976283 1.083529 2.150968 7.864687 10.236919 9.243938 8.879915 8.352645 7.235240 7.474016 6.995766 7.041859 2.474196 4.312504 9.431254 9.800301 8.807407 0.000000 6.287447 8.819213 7.124561 5.242935 7.530124 4.638858 6.902121 9.494126 8.786526 3.858029 8.940382 3.359525 5.605010 6.332067 3.417162 2.145224 9.999879 2.153443 1.083440 7.483921 9.720512 10.486826 9.733829 9.499103 8.709889 8.890517 7.968504 7.664420 4.305946 2.501611 10.214739 10.960067 9.825568 2.469861 0.000000 8.082762 2.092859 2.657222 6.210599 6.250144 5.206323 3.922901 7.343888 7.177933 7.123161 7.978682 6.577870 4.912404 6.856568 8.502318 7.534002 8.506304 9.255361 8.839856 2.682772 1.090991 8.141847 6.481833 7.048515 8.164619 8.895720 7.413086 5.238119 9.084979 7.405290 7.788676 9.223660 9.132311 10.324039 9.658667 0.000000 8.158487 2.024602 3.712210 6.625879 6.110492 6.085514 4.245472 6.595338 6.723110 7.752068 7.326005 7.449113 5.471187 6.957371 9.114263 8.560619 7.627760 10.038504 9.801960 3.249145 1.087934 7.247633 5.597229 6.532393 7.790200 8.328514 6.951112 5.106522 9.548701 8.573367 6.802316 8.215681 8.342465 11.085066 10.703284 1.787701 0.000000 8.015188 2.092891 2.658554 6.212244 6.285182 5.214055 3.925923 6.961811 7.139526 7.128692 7.347450 6.587147 4.916556 6.834961 8.513079 7.549247 7.605917 9.271173 8.857185 2.684475 1.091006 7.781174 6.030686 7.206192 8.149401 8.345681 6.751579 5.292750 9.094747 7.422945 6.771333 8.373086 8.119609 10.341837 9.678785 1.787585 1.787532 0.000000 5.456418 3.984029 2.069306 3.176364 4.952084 1.013747 2.721648 6.836138 6.377067 3.232390 6.767743 2.165145 2.067533 4.534930 4.508071 2.921606 7.653827 4.892763 4.267268 2.640041 4.693714 7.916337 6.522691 6.832923 6.937525 7.323086 5.779945 4.398890 5.391643 2.865849 7.372151 8.648313 7.867617 5.973309 5.055669 4.653558 5.715979 4.664153 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142745 0.2447364 0.1533576 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413630873824 -989.413630874 1 9.853062682025e+02 -5.693685889147e+03 2.026071882131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.83D+02 8.54D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 3.64D+01 1.19D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.05D-01 7.27D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.33D-03 3.16D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.75D-06 1.36D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.08D-09 4.03D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 5.68D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 7.57D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.006 -49.055 340.729 32.423 20.739 203.321 375.044 -42.030 348.392 36.642 23.264 208.620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30221.400S Wed Mar 16 23:34:00 2022 -19.17160 -19.11724 -19.11041 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08745 -1.05307 -1.02439 -0.95189 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30078 -0.28546 -0.27281 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02594 0.03035 0.03106 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06834 0.07084 0.07380 0.07627 0.07903 0.08153 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13137 0.13313 0.13703 0.14352 0.14676 0.14876 0.15042 0.15523 0.15765 0.15937 0.16023 0.16370 0.16952 0.17154 0.17699 0.17887 0.18044 0.18070 0.18879 0.18969 0.19328 0.19422 0.19758 0.20013 0.20264 0.20666 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23280 0.23688 0.24087 0.24415 0.24773 0.24875 0.25126 0.25537 0.25908 0.26331 0.26460 0.27121 0.27215 0.27580 0.27895 0.28220 0.28717 0.28875 0.29261 0.29479 0.29869 0.30236 0.30710 0.30940 0.31261 0.31514 0.31835 0.32255 0.32376 0.32965 0.33779 0.34191 0.34797 0.35101 0.35577 0.35665 0.36000 0.36163 0.37507 0.38121 0.38555 0.39936 0.40381 0.41307 0.41570 0.42192 0.42963 0.43575 0.44472 0.45025 0.45759 0.46135 0.46360 0.47075 0.47237 0.48412 0.49372 0.50433 0.51159 0.51559 0.51661 0.52544 0.53721 0.54053 0.54491 0.54838 0.55333 0.56678 0.56887 0.57538 0.58381 0.58667 0.59504 0.60405 0.61299 0.61513 0.62157 0.62340 0.62713 0.63923 0.64422 0.64680 0.65289 0.66052 0.66681 0.67707 0.67960 0.68606 0.69343 0.69791 0.70427 0.70648 0.71137 0.71407 0.71809 0.72155 0.72509 0.73429 0.73625 0.74148 0.75207 0.75411 0.76050 0.76321 0.76663 0.78570 0.78874 0.79093 0.80643 0.82129 0.82440 0.83540 0.84473 0.85304 0.86169 0.86797 0.88476 0.89394 0.89787 0.90778 0.91885 0.92103 0.93215 0.93869 0.94454 0.95581 0.97193 0.97670 0.98076 0.99319 1.00538 1.00829 1.01346 1.01958 1.02748 1.03436 1.03747 1.04944 1.05288 1.07429 1.07834 1.08947 1.09234 1.09856 1.10226 1.11949 1.12337 1.13020 1.14531 1.15199 1.15472 1.15887 1.17349 1.18007 1.18565 1.20314 1.20988 1.22329 1.23362 1.25094 1.27582 1.28314 1.29933 1.31092 1.31938 1.33311 1.33660 1.35352 1.36988 1.37686 1.39202 1.40638 1.41950 1.43090 1.44656 1.44839 1.46775 1.47314 1.49756 1.51208 1.51879 1.52922 1.53622 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57167 1.58000 1.59750 1.60650 1.61030 1.61782 1.62857 1.63440 1.64723 1.65435 1.65843 1.66858 1.67998 1.68791 1.69255 1.69602 1.70502 1.71455 1.72264 1.73089 1.74056 1.74682 1.75126 1.75546 1.76131 1.76941 1.78318 1.80705 1.81719 1.82695 1.83449 1.84773 1.86355 1.86950 1.87422 1.87990 1.88842 1.89482 1.90335 1.91249 1.91828 1.92514 1.93083 1.93771 1.95854 1.97895 1.99744 2.00535 2.01363 2.02899 2.04307 2.05553 2.06236 2.08327 2.09983 2.11195 2.11762 2.12902 2.13871 2.14497 2.17446 2.18419 2.19843 2.20839 2.21023 2.21834 2.22851 2.24786 2.27067 2.29527 2.30255 2.31822 2.33063 2.34025 2.37664 2.39073 2.39732 2.41737 2.42524 2.43868 2.44245 2.45437 2.47246 2.48292 2.48730 2.50334 2.52076 2.52510 2.53822 2.54057 2.54686 2.54836 2.56114 2.57021 2.58965 2.59255 2.61082 2.62270 2.63533 2.63847 2.65572 2.65860 2.67353 2.67907 2.69946 2.70541 2.71468 2.72315 2.72744 2.73472 2.74322 2.75291 2.76141 2.77099 2.77925 2.78600 2.80632 2.81141 2.81677 2.82009 2.82763 2.83482 2.84758 2.85280 2.86702 2.87169 2.87752 2.88785 2.89418 2.91303 2.91964 2.92547 2.94361 2.95465 2.96671 2.97992 2.98545 2.99551 3.01179 3.02539 3.04442 3.04869 3.07574 3.09331 3.11826 3.12286 3.20639 3.21202 3.23957 3.25626 3.30145 3.31825 3.34474 3.34797 3.35873 3.39195 3.41427 3.43766 3.46631 3.48250 3.52798 3.54927 3.56989 3.59690 3.63024 3.64107 3.66470 3.71030 3.74655 3.78642 3.79742 3.81879 3.82149 3.83105 3.85501 3.86689 3.88276 3.89703 3.91052 3.91781 3.94571 3.96899 4.00854 4.03740 4.04038 4.06153 4.10543 4.11712 4.12598 4.21779 4.22303 4.35864 4.45944 4.70456 4.77922 4.83825 4.87914 4.95431 4.97521 5.04048 5.09254 5.09932 5.17600 5.25857 5.32274 5.34406 5.42856 5.70051 5.81944 5.88126 23.62016 23.81577 23.85515 23.87686 23.88741 23.91076 23.91893 23.93926 23.95305 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64373 35.69823 35.72780 49.91901 50.00084 50.03911 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460474 -0.164739 -0.424817 -0.120058 -0.208549 -0.279737 -0.598853 -0.195752 -0.161884 0.948543 -0.124159 0.376436 0.374430 -0.033073 -0.521941 -0.682380 -0.623764 -0.487165 -0.226332 0.277407 -0.135994 0.160052 0.162258 0.179283 0.181337 0.154239 0.153952 0.397042 0.178940 0.167922 0.144831 0.145786 0.146331 0.170738 0.171990 0.176356 0.183244 0.176662 0.421892 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.460474 -0.164739 -0.424817 -0.120058 0.188493 0.142155 -0.598853 0.126558 0.198736 0.948543 0.184032 0.376436 0.374430 -0.033073 -0.343001 -0.514458 -0.186817 -0.316426 -0.054342 0.277407 0.400268 0.00000 1.38055689e-01 1.01629394e+00 1.59027521e-01 3.78005602e+02 -4.90550512e+01 3.40728642e+02 3.24233981e+01 2.07393738e+01 2.03320544e+02 -9.0562 -6.1944 -0.0007 -0.0006 0.0003 6.5481 14.2154 26.9033 44.6655 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 14.1323 26.8284 44.6148 61.7619 68.8901 84.6701 87.5052 92.7186 124.2506 129.8115 178.8036 186.1337 212.8600 237.3502 252.9980 257.8367 270.2641 294.6326 312.5037 348.7333 349.7312 384.0673 402.9499 417.6127 437.0560 526.2266 551.2813 572.8291 593.0343 632.1314 648.4240 695.0515 727.8150 732.0401 746.7348 756.6710 756.9404 758.6435 771.4966 791.5715 802.0474 842.1052 869.3305 876.0378 893.9933 940.0367 952.7844 956.5294 986.2440 994.3994 996.4368 1031.7035 1041.8374 1063.2705 1095.8184 1119.0261 1127.7947 1150.7201 1170.0802 1171.0375 1176.2941 1203.4714 1206.9826 1223.6498 1263.1668 1269.7557 1279.8395 1293.5427 1310.2230 1325.8611 1345.2981 1351.5870 1386.2737 1392.0728 1401.6112 1403.5761 1409.3153 1463.1842 1470.5633 1473.6554 1477.2255 1480.9415 1481.0044 1482.1851 1493.3370 1493.9269 1506.1967 1571.2398 1594.4624 1630.0278 1637.7535 1658.8291 1693.3902 3008.4060 3013.9052 3015.1965 3033.8566 3050.3267 3053.5374 3070.7330 3075.3432 3079.2719 3122.9365 3128.3102 3159.9974 3180.6366 3193.6901 3206.2652 3256.2985 3374.0024 3562.0735 4.0305 4.7371 5.4416 5.8557 5.4406 2.8184 4.3934 2.0530 3.4544 3.9798 3.4550 1.3914 3.1921 3.7046 1.2598 3.0499 5.5043 4.6052 5.7954 3.6653 4.6296 4.0004 5.5625 7.2106 3.2624 2.4804 6.3453 2.6566 1.2601 6.3132 5.9339 1.5748 5.4315 4.5936 3.5922 1.7779 1.9461 1.8805 3.5496 11.8120 2.4785 2.8417 1.3719 1.4528 4.1678 2.7938 4.7728 1.3639 1.9850 1.2805 2.0462 3.0470 2.4315 3.2437 4.0968 2.8103 1.9947 2.3008 2.1058 1.2729 1.1328 1.8124 1.4731 2.7942 1.3497 2.9531 2.8458 1.4541 2.7846 1.1335 1.2077 2.9344 3.9598 1.3438 1.4941 1.2593 5.5667 1.0726 1.2012 1.0463 1.0590 1.0513 1.0441 1.0929 2.6876 1.0950 2.9105 2.1967 3.8883 7.0695 7.8433 6.9256 9.6287 1.0564 1.0387 1.0598 1.0998 1.0300 1.1023 1.0658 1.1030 1.1015 1.1032 1.1086 1.1063 1.0880 1.0927 1.0964 1.0934 1.0818 1.0820 0.0005 0.0020 0.0064 0.0132 0.0152 0.0119 0.0198 0.0104 0.0314 0.0395 0.0651 0.0284 0.0852 0.1230 0.0475 0.1195 0.2369 0.2355 0.3335 0.2626 0.3336 0.3477 0.5321 0.7409 0.3672 0.4047 1.1362 0.5136 0.2611 1.4863 1.4700 0.4482 1.6952 1.4504 1.1802 0.5997 0.6570 0.6377 1.2448 4.3607 0.9394 1.1873 0.6108 0.6569 1.9626 1.4546 2.5528 0.7353 1.1376 0.7460 1.1970 1.9108 1.5550 2.1606 2.8985 2.0734 1.4948 1.7950 1.6987 1.0285 0.9235 1.5466 1.2644 2.4651 1.2688 2.8052 2.7464 1.4335 2.8165 1.1740 1.2878 3.1584 4.4835 1.5343 1.7294 1.4616 6.5143 1.3529 1.5305 1.3387 1.3616 1.3585 1.3493 1.4146 3.5313 1.4398 3.8903 3.1953 5.8243 11.0670 12.3951 11.2281 16.2679 5.6334 5.5592 5.6769 5.9644 5.6465 6.0554 5.9211 6.1460 6.1536 6.3393 6.3921 6.5087 6.4852 6.5663 6.6409 6.8307 7.2555 8.0887 0.1170 2.4958 3.7534 1.1094 10.8570 1.1460 0.2919 0.8113 2.9385 9.8706 5.3676 0.1021 4.0955 3.0912 2.1867 9.8569 4.4862 2.0487 35.9477 15.5776 3.7142 39.9197 16.6248 1.0502 4.5813 6.2386 2.1775 47.2569 130.0165 17.2238 30.4644 151.4991 18.6312 30.3558 4.1255 8.9579 29.2337 200.4429 1.2946 72.9267 28.4299 19.1718 0.1014 3.1504 0.0738 13.7963 39.6601 5.9680 16.9269 0.1265 11.3231 49.9979 18.3634 71.1417 125.2366 605.1875 14.9084 756.7023 67.4780 1.0777 4.5085 142.0073 121.1020 416.6459 12.6494 602.1882 341.4786 83.7817 371.9982 11.7404 7.1548 101.7215 410.9756 18.0142 23.5522 5.2226 65.5945 9.9190 138.4612 21.0458 13.5574 20.1341 20.3133 36.2662 174.8244 10.8888 24.5446 1166.6986 1499.1969 462.8042 360.8887 108.8057 1068.0433 7.1695 59.1861 103.7889 0.1390 44.2215 37.8835 66.8197 159.9415 70.6968 29.9907 29.6131 19.2446 3.2462 13.6086 4.7083 1.8079 613.2498 358.3137 0.04 -0.04 0.02 -0.05 -0.09 0.04 -0.06 -0.06 0.07 0.02 -0.03 -0.02 0.05 -0.05 -0.08 -0.01 -0.02 0.01 -0.01 -0.06 0.00 0.01 0.08 -0.06 0.05 -0.05 -0.03 0.03 -0.01 -0.02 -0.03 0.19 0.02 0.01 -0.01 -0.00 -0.00 -0.04 -0.00 0.04 -0.04 -0.02 0.05 0.01 -0.04 0.00 0.01 0.00 -0.05 0.33 0.00 0.04 0.02 -0.04 0.02 0.02 -0.02 -0.04 -0.07 0.04 -0.08 -0.10 0.09 0.01 0.06 -0.02 0.02 0.10 -0.16 0.08 -0.13 -0.08 0.04 -0.08 0.07 -0.04 0.16 0.13 -0.02 0.20 -0.02 0.04 -0.05 -0.08 0.06 0.00 -0.06 -0.01 0.01 0.02 -0.03 0.37 -0.11 -0.06 0.33 0.05 -0.08 0.42 0.05 0.06 0.03 -0.05 0.02 0.04 -0.02 -0.09 -0.07 0.11 -0.08 -0.12 0.08 -0.09 -0.13 0.09 -0.03 -0.03 0.03 -0.01 0.02 -0.16 0.00 0.02 -0.10 -0.05 -0.04 0.10 -0.01 0.01 -0.10 -0.02 0.02 -0.08 -0.04 -0.03 0.05 -0.01 0.01 -0.09 0.06 0.02 0.09 -0.04 0.02 0.01 -0.03 -0.01 -0.03 0.17 0.05 0.04 -0.05 -0.03 0.06 -0.02 -0.00 -0.04 -0.01 0.02 -0.12 -0.03 -0.01 -0.04 -0.07 -0.06 0.15 0.27 0.05 0.13 -0.05 -0.03 0.05 -0.07 -0.06 0.14 -0.02 -0.00 -0.02 -0.01 0.01 -0.04 0.04 0.01 0.17 0.06 0.02 0.11 -0.12 0.03 0.05 -0.06 0.02 -0.03 0.17 0.05 0.03 0.19 0.07 -0.03 -0.02 0.02 -0.05 -0.01 0.01 -0.11 -0.08 -0.08 0.22 0.28 0.05 0.14 0.26 0.03 0.21 0.36 0.07 0.10 -0.05 -0.03 0.04 -0.09 -0.08 0.21 0.05 0.04 0.05 0.01 0.03 -0.11 -0.09 -0.06 -0.01 -0.05 -0.04 0.10 0.01 -0.01 0.04 0.06 0.05 -0.20 -0.07 -0.08 0.31 -0.00 -0.01 0.04 -0.00 -0.02 0.04 -0.02 -0.02 0.11 -0.01 -0.01 0.05 -0.02 -0.01 0.01 0.01 -0.02 0.03 0.01 0.01 -0.01 -0.05 -0.02 0.02 -0.00 -0.00 0.04 -0.01 -0.02 0.08 0.00 -0.01 0.04 0.03 0.03 -0.11 0.01 0.01 -0.01 -0.08 -0.01 -0.00 0.05 0.05 -0.17 0.03 0.04 -0.12 -0.01 -0.02 0.08 0.08 0.07 -0.26 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.02 -0.03 0.01 0.01 -0.02 0.04 -0.06 -0.02 0.03 -0.05 -0.03 0.04 -0.00 -0.01 0.03 0.04 0.04 -0.15 0.00 0.00 0.02 -0.08 -0.01 -0.01 -0.08 -0.01 -0.02 -0.10 -0.02 0.01 0.07 0.07 -0.25 0.05 0.05 -0.16 0.27 0.04 -0.11 0.14 0.13 -0.51 -0.16 0.05 -0.22 -0.04 -0.03 0.16 -0.02 0.00 0.14 0.04 0.04 -0.12 -0.06 -0.07 0.27 0.03 0.03 -0.10 -0.00 -0.01 0.01 0.06 0.06 -0.21 0.06 0.06 -0.21 -0.01 -0.01 0.02 0.00 -0.02 0.03 0.01 0.02 -0.04 -0.04 -0.03 0.02 0.03 0.03 -0.12 0.05 0.05 -0.18 -0.00 0.01 0.03 -0.01 -0.02 0.09 0.02 0.02 -0.08 -0.07 -0.06 -0.01 -0.03 -0.03 0.14 -0.01 -0.01 0.06 0.01 0.01 -0.01 -0.02 -0.03 0.18 -0.02 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 -0.02 0.04 -0.03 -0.03 0.01 -0.05 -0.03 0.05 0.01 0.00 -0.09 -0.03 -0.03 0.15 0.04 0.04 -0.14 -0.09 -0.07 0.00 -0.06 -0.06 -0.04 -0.09 -0.07 -0.00 -0.05 -0.06 0.25 -0.02 -0.02 0.10 0.06 0.14 0.44 0.01 0.02 0.05 -0.19 -0.29 0.27 0.05 0.05 -0.17 -0.14 -0.02 0.32 -0.01 0.02 0.02 -0.01 -0.00 0.03 -0.05 -0.01 0.08 0.04 0.01 -0.17 -0.01 -0.00 -0.01 -0.03 -0.00 0.05 0.08 -0.01 -0.09 0.02 0.03 -0.13 -0.05 -0.02 0.05 0.18 0.09 -0.09 -0.02 -0.01 -0.01 -0.03 -0.00 0.04 -0.05 -0.01 0.09 -0.07 -0.03 0.06 0.00 -0.01 -0.09 0.21 -0.02 -0.07 -0.05 -0.03 -0.02 -0.02 -0.02 -0.10 -0.02 0.00 0.03 0.01 0.03 -0.02 0.11 -0.09 -0.03 0.01 -0.03 -0.10 -0.01 0.06 -0.09 0.00 0.03 -0.18 0.31 0.14 -0.08 0.10 0.21 -0.11 0.05 0.02 -0.23 -0.10 -0.04 0.11 0.03 -0.00 -0.15 0.07 -0.07 -0.09 0.30 -0.16 -0.03 0.30 0.07 -0.07 -0.06 -0.04 -0.02 -0.00 -0.02 -0.16 0.03 0.01 -0.03 0.02 0.05 -0.04 -0.00 0.06 -0.03 -0.00 0.00 -0.03 -0.01 0.01 -0.08 -0.03 -0.07 -0.01 -0.06 0.00 0.05 0.01 -0.01 0.07 0.01 0.06 0.02 0.04 0.01 -0.05 0.01 -0.02 0.07 0.00 0.12 0.02 -0.03 0.12 -0.01 0.01 -0.02 0.04 -0.02 -0.08 -0.07 0.04 0.00 -0.04 0.02 -0.00 0.03 0.00 0.01 -0.01 -0.01 -0.04 0.11 0.05 0.01 -0.10 0.07 0.04 0.01 -0.00 -0.04 0.07 0.03 -0.01 -0.04 -0.03 -0.02 0.04 -0.09 -0.07 -0.09 -0.08 0.26 -0.01 0.14 0.15 0.12 -0.03 0.19 0.02 -0.08 0.11 -0.06 -0.23 -0.13 -0.16 0.12 -0.27 -0.09 0.04 0.06 0.08 -0.04 -0.06 0.19 0.08 0.02 -0.18 0.33 0.10 0.13 -0.09 0.27 0.03 0.04 -0.15 -0.07 -0.02 -0.06 0.13 0.04 -0.01 -0.08 -0.09 -0.08 -0.10 -0.09 -0.12 -0.14 -0.15 -0.02 -0.10 0.06 0.01 -0.06 -0.06 0.02 0.19 -0.03 -0.08 -0.06 -0.04 0.05 -0.07 0.05 0.03 -0.06 0.03 0.05 -0.01 0.03 -0.01 0.10 0.07 0.02 -0.08 0.01 0.15 0.06 -0.02 0.11 0.04 0.04 0.01 -0.04 -0.03 -0.01 0.01 0.03 -0.03 0.08 0.06 0.02 -0.01 0.00 0.03 0.05 0.04 0.02 -0.16 0.02 -0.07 0.13 -0.04 -0.10 -0.01 0.03 -0.02 -0.12 0.02 -0.07 0.03 0.00 0.01 -0.07 -0.16 -0.12 0.00 -0.06 0.26 0.05 0.13 0.17 0.13 -0.03 0.14 0.06 -0.08 0.09 0.02 -0.08 -0.01 -0.10 0.00 -0.09 0.07 0.09 0.08 -0.10 0.03 0.06 -0.26 0.02 -0.11 0.23 0.01 -0.11 0.11 -0.07 -0.02 -0.09 -0.07 -0.22 -0.05 0.03 -0.01 -0.22 0.01 -0.10 0.06 -0.23 -0.04 0.02 -0.17 -0.21 0.03 -0.16 -0.15 0.01 0.05 -0.02 0.11 0.01 0.02 -0.09 -0.02 -0.04 -0.01 -0.03 0.01 0.02 0.01 0.00 0.02 -0.00 0.04 0.02 0.03 0.00 -0.02 0.02 -0.01 0.03 -0.01 0.03 0.02 -0.01 0.04 0.02 0.01 -0.01 0.01 0.04 0.18 0.06 0.03 -0.01 -0.02 0.02 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.03 0.03 -0.02 -0.03 -0.06 -0.10 -0.03 -0.00 -0.03 0.03 0.02 -0.03 -0.01 -0.01 -0.01 0.02 -0.06 -0.05 -0.05 0.06 -0.09 0.04 -0.12 0.00 -0.05 -0.01 0.04 0.02 -0.00 0.04 0.02 0.33 0.27 0.08 -0.13 0.41 0.14 0.00 0.03 0.07 -0.02 -0.03 0.06 0.05 -0.02 -0.06 -0.41 -0.21 -0.09 0.16 -0.40 -0.09 0.00 0.07 0.03 -0.02 -0.05 0.05 0.02 -0.04 -0.02 -0.07 -0.05 -0.06 -0.06 -0.08 -0.07 -0.09 -0.01 -0.06 0.04 0.00 -0.02 -0.01 -0.07 0.02 0.00 -0.00 0.06 0.03 -0.10 -0.01 -0.00 -0.05 -0.04 0.05 -0.04 -0.11 -0.06 -0.02 -0.04 -0.05 -0.07 -0.00 0.02 0.23 0.08 -0.05 0.05 0.02 0.01 -0.01 -0.02 -0.01 0.06 0.02 -0.04 0.02 -0.02 -0.04 -0.06 -0.03 0.01 -0.06 -0.04 0.05 0.02 0.02 -0.05 0.08 -0.00 -0.04 -0.12 -0.01 0.04 0.08 0.05 -0.01 0.11 0.03 -0.01 -0.07 0.01 0.13 0.04 -0.01 -0.11 0.40 0.13 0.24 0.29 0.13 -0.06 0.04 0.03 -0.16 -0.00 0.06 -0.01 0.08 -0.12 -0.01 0.01 0.12 0.08 -0.03 -0.11 0.09 -0.00 0.03 -0.10 0.10 -0.01 -0.06 -0.16 0.13 -0.02 -0.09 -0.13 -0.06 -0.25 -0.06 0.08 0.10 0.08 -0.01 0.15 0.06 0.15 -0.05 -0.08 0.12 0.11 0.04 0.20 0.10 -0.03 -0.11 -0.02 -0.03 -0.00 0.03 0.08 -0.06 -0.05 0.21 -0.03 0.01 0.07 0.03 0.05 -0.13 -0.00 0.00 -0.02 0.05 0.04 -0.11 -0.00 0.01 0.07 0.01 -0.05 -0.00 0.02 -0.04 0.01 0.03 0.04 -0.12 -0.01 -0.04 0.01 0.03 0.02 -0.09 0.03 0.04 -0.06 0.01 0.03 -0.01 -0.00 0.01 -0.09 0.01 -0.04 0.04 -0.02 0.02 0.00 -0.03 -0.04 0.04 -0.03 -0.07 0.12 -0.03 -0.01 0.12 0.02 0.04 -0.20 0.02 -0.06 -0.02 -0.00 -0.05 -0.01 0.01 -0.07 -0.00 0.05 -0.03 0.02 -0.03 -0.05 0.04 0.00 -0.05 0.01 -0.02 0.00 -0.05 -0.01 0.03 -0.13 0.01 -0.06 0.10 0.01 0.03 -0.02 -0.04 0.04 0.00 -0.05 0.01 0.02 -0.06 -0.07 0.10 -0.06 -0.12 0.25 -0.05 -0.20 -0.51 -0.01 -0.01 -0.09 0.17 0.40 -0.30 0.04 0.02 -0.02 -0.08 -0.03 0.03 0.02 -0.06 0.01 0.02 -0.07 0.01 0.02 -0.04 -0.02 -0.07 0.04 0.18 -0.00 -0.02 -0.03 0.02 -0.04 -0.06 -0.16 -0.05 -0.08 -0.10 0.14 -0.03 0.03 -0.01 -0.02 -0.04 0.04 -0.10 0.00 0.00 -0.00 0.02 -0.04 -0.04 -0.05 -0.02 0.06 0.09 0.02 -0.03 -0.01 0.05 0.05 0.10 0.02 0.01 0.08 0.08 0.01 0.03 0.08 0.05 0.02 -0.05 -0.01 0.05 -0.05 -0.02 -0.04 -0.19 -0.12 -0.33 -0.12 -0.06 -0.04 0.32 0.01 -0.13 0.16 -0.19 0.03 0.06 -0.08 -0.06 0.12 -0.20 0.01 0.06 0.16 0.13 0.01 -0.05 -0.07 0.07 0.07 0.01 0.01 -0.04 0.15 -0.11 0.18 0.27 0.16 -0.01 0.12 0.10 -0.00 0.02 0.11 0.09 -0.04 -0.08 -0.14 0.01 -0.07 0.12 0.19 0.02 -0.05 -0.02 -0.01 -0.03 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.02 -0.01 0.06 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.04 0.03 0.03 -0.10 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.00 0.01 -0.01 -0.01 0.05 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.05 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.00 -0.03 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.03 -0.02 -0.01 0.06 0.01 0.00 -0.03 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.04 0.02 0.02 -0.12 -0.38 -0.03 -0.42 -0.14 -0.12 0.51 0.52 0.18 -0.14 0.00 -0.00 0.01 0.01 -0.01 0.01 0.05 0.06 -0.21 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.01 0.01 0.02 -0.06 -0.06 -0.06 0.23 -0.00 0.02 -0.01 0.01 -0.00 -0.00 0.02 0.03 -0.10 0.00 0.01 -0.01 0.02 0.03 -0.11 -0.02 -0.02 0.08 0.00 -0.01 0.02 0.01 0.02 -0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.03 -0.03 0.10 -0.01 -0.00 0.01 -0.02 -0.01 0.07 -0.01 0.03 -0.00 0.02 0.03 -0.01 0.02 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.02 0.05 0.01 0.03 -0.11 -0.00 -0.02 0.04 0.02 -0.01 0.01 0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.03 -0.03 0.08 -0.06 -0.07 0.22 -0.39 0.13 -0.15 -0.14 -0.12 0.56 0.44 -0.09 0.01 -0.01 -0.00 0.01 0.17 -0.04 0.00 -0.05 0.04 0.03 -0.04 0.04 0.01 -0.02 -0.00 0.07 0.02 -0.12 0.14 0.01 0.03 -0.07 -0.01 0.04 -0.05 -0.11 0.14 -0.08 0.03 -0.09 0.02 -0.02 0.01 0.03 -0.06 0.11 -0.12 -0.00 0.00 0.01 -0.01 0.03 -0.02 0.06 -0.07 0.07 -0.04 -0.00 -0.04 -0.00 -0.05 0.03 0.12 -0.06 0.02 -0.03 -0.04 -0.06 -0.03 -0.07 0.00 -0.03 0.04 -0.01 -0.01 0.06 0.00 -0.16 0.22 -0.06 0.02 0.20 -0.15 0.20 -0.19 -0.13 0.02 -0.15 0.25 -0.04 0.14 -0.23 -0.05 0.11 -0.17 0.01 -0.12 0.12 -0.05 0.02 -0.07 0.03 -0.07 0.05 0.15 -0.11 0.24 0.09 -0.04 0.08 0.29 -0.20 -0.13 -0.04 -0.04 -0.12 -0.03 -0.09 0.02 0.02 0.03 0.01 -0.00 0.09 -0.03 -0.04 0.08 0.00 0.02 0.03 -0.08 0.01 -0.00 0.01 0.01 0.01 0.00 0.01 0.03 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.04 -0.00 -0.01 0.03 0.01 0.01 0.02 -0.02 0.04 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.05 -0.07 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.02 0.02 -0.00 0.03 0.00 -0.00 0.02 0.01 0.01 -0.01 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.10 0.16 -0.01 0.11 0.08 0.05 -0.01 -0.04 -0.01 -0.04 -0.04 0.04 -0.15 -0.09 -0.07 0.01 -0.15 -0.06 -0.00 -0.02 -0.06 0.01 -0.01 0.02 0.01 0.01 -0.03 -0.33 -0.03 -0.32 0.22 -0.41 0.30 0.22 0.50 0.16 -0.00 -0.01 0.04 0.01 0.01 -0.01 -0.04 0.02 -0.01 -0.03 -0.03 -0.01 -0.04 0.01 -0.00 0.00 -0.01 0.04 -0.03 0.01 0.02 0.06 0.01 0.00 0.06 0.06 0.02 0.02 0.02 -0.14 -0.05 -0.04 -0.07 -0.01 -0.05 0.15 0.04 0.03 0.05 -0.12 -0.01 -0.04 -0.05 -0.10 -0.01 0.02 -0.00 -0.07 -0.07 0.08 -0.02 0.01 -0.02 -0.01 0.01 -0.00 0.03 -0.03 0.01 -0.06 0.03 -0.01 0.05 0.02 0.03 -0.07 0.04 -0.05 0.07 0.02 0.01 0.10 0.04 0.05 -0.03 0.07 0.04 0.03 -0.08 -0.03 -0.02 -0.08 -0.07 -0.03 -0.16 -0.01 -0.13 -0.01 -0.23 -0.08 -0.01 -0.12 0.15 0.01 0.11 -0.04 -0.10 0.14 -0.07 -0.08 -0.04 -0.13 0.05 -0.04 0.10 -0.00 0.06 -0.11 0.25 -0.06 0.39 -0.09 0.17 0.01 0.08 -0.38 -0.11 0.01 -0.01 0.20 0.05 0.07 -0.06 -0.14 0.03 -0.02 -0.09 -0.14 -0.04 -0.12 0.00 -0.02 -0.00 -0.05 0.15 0.08 0.08 0.06 -0.11 -0.04 -0.04 -0.11 -0.12 -0.08 0.08 0.10 -0.16 0.02 0.05 0.12 -0.06 -0.00 0.24 -0.06 -0.09 -0.04 -0.01 0.02 -0.02 0.05 0.05 0.03 0.04 0.08 -0.10 -0.01 0.01 -0.03 0.02 0.05 -0.00 -0.00 0.02 0.03 0.06 0.07 0.01 -0.07 0.00 0.03 0.07 -0.00 -0.12 0.02 0.00 -0.01 -0.09 -0.09 0.11 -0.01 -0.07 -0.07 -0.12 -0.11 -0.06 0.18 0.02 0.05 0.02 0.00 -0.06 -0.04 0.00 -0.01 0.10 0.07 0.01 0.07 0.06 0.04 -0.02 0.01 -0.04 -0.00 -0.00 -0.04 0.04 0.06 0.08 -0.13 0.02 0.08 0.15 -0.02 -0.17 -0.01 -0.01 -0.02 0.03 -0.04 0.04 0.06 0.04 -0.01 -0.16 -0.16 0.25 0.01 -0.10 -0.12 0.30 -0.08 0.07 0.20 0.26 0.11 0.29 -0.09 0.06 -0.07 0.00 0.21 -0.05 0.15 -0.01 0.03 -0.12 -0.04 0.03 -0.11 -0.02 -0.01 0.07 0.08 -0.06 0.06 -0.15 0.07 0.10 -0.10 0.01 -0.08 0.04 -0.07 0.01 -0.03 0.01 -0.12 0.00 -0.02 0.05 0.11 -0.11 0.01 -0.01 0.02 0.05 0.06 0.05 0.05 0.00 -0.05 0.14 -0.03 -0.05 0.05 0.03 0.02 -0.00 0.09 0.02 -0.05 0.10 -0.02 0.03 -0.08 0.00 -0.01 -0.01 0.02 -0.10 -0.01 0.12 -0.12 0.00 -0.08 0.04 -0.05 -0.03 0.04 -0.10 0.03 -0.40 -0.12 0.14 -0.13 0.26 -0.12 0.01 -0.04 -0.08 -0.01 -0.05 -0.16 0.04 -0.12 -0.08 0.07 0.01 0.06 -0.02 0.11 0.00 -0.07 0.18 0.03 -0.10 0.22 0.19 -0.04 0.02 -0.03 0.04 -0.20 0.01 -0.04 -0.04 0.15 -0.14 0.01 0.12 -0.04 0.04 0.17 -0.16 0.00 0.04 0.09 -0.06 0.06 0.02 0.01 0.18 -0.08 0.04 0.25 -0.13 0.04 -0.03 0.03 -0.01 -0.00 0.01 0.15 -0.09 0.03 0.06 0.01 -0.01 -0.05 0.07 0.06 0.01 0.07 -0.01 0.04 -0.07 0.07 -0.05 0.07 -0.00 -0.03 -0.08 0.07 -0.03 -0.03 -0.01 0.00 0.01 0.01 0.05 -0.15 0.05 -0.05 -0.09 0.07 -0.06 0.01 0.02 -0.09 -0.18 0.02 0.01 -0.16 0.02 -0.02 0.16 -0.03 0.02 -0.09 -0.16 -0.07 0.01 0.14 0.04 0.18 0.09 0.03 0.12 -0.04 -0.01 0.10 -0.01 0.10 0.03 -0.01 -0.06 0.09 -0.04 0.00 -0.02 0.00 0.16 -0.18 0.07 -0.06 -0.06 0.06 -0.07 -0.02 0.03 -0.17 0.04 0.00 -0.14 -0.06 0.07 -0.04 -0.19 0.01 0.06 -0.16 -0.02 0.00 -0.20 -0.07 -0.07 -0.10 -0.39 -0.13 -0.21 -0.06 -0.07 -0.13 0.05 0.00 0.18 -0.02 0.05 0.03 0.02 -0.02 0.06 -0.03 -0.00 0.04 0.04 -0.13 0.10 -0.05 -0.07 -0.00 0.05 -0.08 -0.04 -0.03 0.10 -0.06 -0.06 -0.01 -0.07 0.14 -0.05 -0.02 0.03 0.07 -0.06 -0.00 0.04 -0.03 0.02 0.09 -0.00 0.02 -0.06 0.09 -0.05 -0.05 -0.08 -0.00 0.09 -0.02 -0.02 0.08 -0.03 -0.01 0.09 -0.05 -0.01 -0.06 -0.03 -0.01 -0.09 0.01 -0.01 0.03 -0.04 -0.00 -0.01 0.06 -0.20 -0.09 -0.25 -0.14 0.02 -0.12 0.43 0.11 -0.23 0.15 -0.35 -0.01 0.01 0.08 -0.09 0.05 0.01 0.18 -0.03 -0.10 -0.11 0.01 0.11 0.02 -0.04 0.09 0.01 -0.01 0.15 -0.05 0.01 0.14 0.03 -0.04 0.05 -0.05 -0.00 -0.14 0.00 -0.01 -0.21 -0.09 0.04 -0.01 -0.05 -0.07 -0.01 -0.06 -0.00 -0.01 -0.07 0.02 0.06 0.06 -0.04 -0.02 0.00 -0.03 0.04 0.01 -0.01 0.01 -0.05 -0.03 0.24 0.07 -0.04 -0.16 -0.01 0.03 0.11 0.05 0.03 -0.15 -0.05 -0.06 -0.01 -0.06 0.07 -0.07 0.02 0.08 -0.05 -0.08 -0.00 0.05 0.05 0.09 -0.10 -0.01 -0.00 0.10 0.02 -0.05 0.01 -0.01 0.08 -0.15 0.06 0.04 -0.12 -0.03 -0.02 0.12 -0.06 -0.02 0.05 -0.04 -0.05 0.11 0.02 0.00 -0.04 0.02 -0.03 -0.00 0.04 -0.15 -0.08 -0.19 -0.11 -0.02 -0.14 0.25 0.05 -0.18 0.07 -0.27 -0.04 0.00 0.09 -0.10 0.04 0.03 0.13 -0.02 -0.20 -0.03 0.12 -0.21 0.12 0.03 -0.15 0.00 -0.03 0.19 -0.05 -0.01 0.18 0.06 -0.06 0.06 -0.11 -0.06 0.14 -0.07 -0.13 0.28 0.05 -0.06 -0.01 0.03 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.08 -0.10 -0.06 0.03 -0.00 -0.02 0.10 0.02 0.07 -0.13 -0.01 0.02 -0.04 0.03 0.10 0.16 -0.00 -0.04 -0.06 -0.02 -0.07 -0.03 -0.04 0.05 0.00 -0.08 0.22 0.07 0.02 0.02 -0.06 -0.01 -0.11 0.01 0.03 -0.03 -0.05 -0.03 -0.05 -0.04 -0.01 0.05 0.06 0.01 0.05 -0.06 -0.02 -0.04 -0.02 -0.02 -0.01 -0.04 0.15 0.04 -0.02 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.02 -0.14 0.11 -0.01 0.14 -0.06 -0.25 -0.07 -0.03 -0.15 0.24 -0.10 -0.06 0.35 0.09 0.14 -0.12 0.00 0.04 -0.09 -0.02 0.03 0.10 0.16 0.05 0.06 -0.07 -0.02 -0.06 -0.00 -0.03 -0.02 -0.07 0.25 -0.01 -0.09 0.29 0.18 -0.05 0.05 0.07 -0.00 0.02 -0.02 0.04 0.04 -0.19 0.14 -0.02 -0.15 -0.01 -0.04 -0.19 0.14 -0.01 -0.03 -0.05 -0.04 -0.08 -0.10 -0.02 0.04 -0.13 -0.02 -0.13 0.26 0.03 0.01 -0.05 -0.05 0.11 0.07 0.03 -0.03 -0.03 -0.02 0.09 0.06 0.05 0.06 0.00 -0.07 0.18 0.05 0.00 -0.04 -0.03 -0.03 -0.08 0.01 0.02 -0.07 -0.02 -0.02 0.01 -0.03 -0.02 0.05 -0.05 -0.01 -0.08 -0.04 -0.01 -0.12 0.05 -0.00 -0.01 -0.03 0.11 -0.09 0.04 -0.01 -0.13 0.07 -0.03 0.06 0.05 0.03 0.18 -0.14 0.01 0.12 -0.03 -0.20 -0.02 -0.01 -0.12 0.20 -0.01 -0.04 0.24 0.07 0.05 -0.08 0.00 0.04 -0.07 -0.01 0.04 0.15 0.07 0.05 -0.07 -0.05 0.00 -0.17 0.07 0.00 -0.02 -0.05 0.19 -0.01 -0.07 0.21 0.13 -0.04 0.04 -0.04 0.08 0.01 -0.12 0.08 -0.05 0.25 -0.19 0.03 0.19 0.00 0.05 0.25 -0.19 0.01 -0.02 -0.04 0.01 0.33 0.27 0.12 -0.00 -0.05 -0.01 -0.03 0.04 0.01 -0.09 0.02 0.07 -0.05 0.05 -0.04 0.02 -0.12 -0.03 0.01 0.02 -0.01 -0.02 -0.01 0.02 -0.06 0.05 -0.00 -0.09 -0.21 -0.03 0.01 -0.01 -0.00 -0.11 -0.21 -0.08 -0.02 0.01 0.02 -0.01 0.16 0.04 0.08 -0.15 -0.06 -0.17 -0.02 -0.09 -0.00 0.01 -0.02 0.07 0.03 0.03 -0.05 0.08 0.05 0.01 0.01 -0.00 0.06 -0.05 0.00 -0.01 -0.03 0.03 -0.05 -0.02 0.06 -0.10 0.07 0.03 -0.06 0.05 -0.05 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.08 0.04 -0.04 0.28 -0.22 -0.09 -0.34 0.08 -0.16 0.00 0.02 -0.05 -0.00 0.02 -0.04 -0.04 0.02 0.00 0.17 0.10 0.07 -0.07 0.19 0.11 0.08 -0.08 0.00 0.06 0.00 0.01 0.08 -0.07 0.00 0.21 -0.14 -0.03 -0.02 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.02 0.00 -0.06 -0.00 0.00 0.01 0.01 0.01 -0.06 -0.01 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 0.21 0.00 0.00 -0.00 -0.05 -0.04 0.22 0.02 0.01 -0.07 0.01 -0.01 -0.02 0.04 0.05 -0.18 0.05 0.05 -0.17 0.00 0.00 -0.00 -0.02 -0.02 0.09 -0.02 -0.02 0.07 -0.00 -0.00 0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.12 0.16 -0.57 0.16 0.15 -0.59 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.07 -0.00 -0.01 0.03 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.03 0.13 0.00 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.03 -0.03 0.02 0.07 0.06 -0.09 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.14 -0.01 0.09 -0.00 0.05 0.22 0.02 0.00 0.02 0.02 -0.02 -0.06 -0.00 0.02 -0.01 -0.02 -0.03 0.01 0.06 -0.00 -0.05 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 0.02 -0.11 -0.01 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.08 -0.28 -0.05 -0.47 -0.15 0.14 0.04 -0.24 0.07 0.04 -0.00 0.51 -0.00 -0.01 -0.15 0.04 -0.02 -0.13 0.15 0.08 -0.15 -0.03 0.00 0.00 0.02 -0.00 -0.00 0.05 0.05 -0.21 0.03 0.05 -0.15 -0.05 0.06 -0.05 0.01 -0.00 -0.03 -0.03 -0.02 0.03 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.06 0.01 -0.04 -0.04 -0.06 -0.02 -0.10 0.04 -0.02 -0.00 -0.13 -0.03 0.04 0.03 0.01 0.04 -0.04 -0.01 0.27 -0.05 0.05 0.16 -0.02 0.04 -0.03 -0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.08 -0.05 0.00 -0.00 -0.01 0.09 -0.14 0.00 0.20 0.08 0.07 0.02 -0.04 -0.00 -0.16 -0.10 -0.07 -0.01 0.16 0.05 0.01 0.00 -0.02 -0.22 0.17 0.01 -0.12 0.15 -0.01 -0.06 -0.05 -0.03 -0.06 0.12 0.01 -0.00 -0.03 0.01 -0.06 -0.02 0.02 -0.00 -0.00 0.02 -0.05 -0.03 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 0.09 -0.03 -0.04 -0.06 -0.14 -0.06 -0.17 0.23 0.02 0.01 0.01 -0.03 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.12 0.23 0.08 -0.10 -0.01 -0.08 -0.04 0.10 0.01 -0.06 0.16 0.02 -0.04 0.10 0.02 0.51 -0.08 0.08 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.10 0.01 0.01 -0.02 0.02 0.03 -0.11 -0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.03 -0.14 0.00 -0.00 -0.00 -0.03 -0.03 0.10 -0.01 0.00 0.02 -0.01 -0.00 0.03 0.03 0.03 -0.10 -0.03 -0.03 0.10 0.00 0.00 -0.00 -0.03 -0.05 0.17 0.05 0.04 -0.17 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.03 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.02 -0.06 -0.03 -0.04 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.09 -0.11 0.40 0.10 0.10 -0.38 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.16 0.66 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.02 0.02 -0.05 -0.00 -0.00 0.00 0.01 0.02 -0.07 -0.02 -0.01 0.07 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.09 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.04 -0.15 -0.04 -0.05 0.17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.23 -0.22 0.90 0.02 0.12 0.02 0.07 0.06 0.03 -0.10 0.10 -0.00 0.18 -0.11 0.05 -0.06 0.02 0.00 -0.08 -0.04 -0.03 0.04 -0.13 -0.03 -0.01 -0.02 -0.00 -0.08 -0.07 -0.07 0.24 -0.02 0.05 0.01 0.00 0.01 0.06 0.14 0.05 0.03 -0.20 -0.03 0.02 0.10 0.01 -0.00 -0.18 -0.06 0.03 0.20 0.07 -0.01 -0.00 0.01 -0.06 -0.11 -0.02 -0.23 0.02 -0.07 0.05 -0.06 -0.01 -0.04 0.10 0.01 -0.15 0.13 0.11 0.18 0.05 -0.00 -0.10 0.02 -0.02 -0.08 -0.04 -0.17 0.05 0.01 0.04 -0.02 0.05 -0.00 -0.17 -0.01 0.04 -0.17 -0.10 -0.08 0.22 0.10 0.11 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.01 0.01 0.12 0.02 0.08 -0.22 -0.07 -0.10 -0.11 0.14 0.00 -0.05 -0.06 -0.03 -0.11 0.14 0.01 -0.30 0.01 -0.12 -0.11 -0.04 -0.05 -0.04 -0.02 -0.02 0.05 -0.07 -0.01 0.09 0.08 0.03 0.05 -0.09 0.02 0.03 0.24 0.06 0.04 0.04 0.03 -0.02 -0.01 0.01 -0.02 -0.04 0.00 0.09 -0.04 0.01 -0.00 0.00 -0.01 -0.15 0.07 -0.01 0.07 0.18 0.06 0.07 0.02 0.02 0.15 -0.13 0.01 -0.25 -0.04 -0.08 0.00 0.00 -0.01 0.17 -0.18 -0.02 -0.21 -0.01 -0.04 -0.03 0.01 -0.00 0.00 -0.01 -0.00 -0.06 0.03 0.03 0.03 0.01 0.01 -0.00 0.12 0.06 -0.14 -0.06 -0.11 0.03 0.01 0.00 -0.02 0.04 -0.03 0.08 -0.05 -0.33 0.06 -0.09 -0.00 -0.18 -0.07 -0.09 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.33 -0.07 0.04 -0.24 0.28 0.03 0.03 -0.04 0.00 0.01 0.05 0.01 0.03 -0.04 -0.00 0.13 0.22 0.11 0.03 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.05 -0.10 -0.00 0.02 0.05 0.03 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.05 0.03 -0.10 -0.04 -0.05 0.07 0.01 0.00 0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.03 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.00 0.02 -0.03 -0.00 -0.05 -0.01 0.01 -0.05 -0.10 -0.03 0.04 0.01 0.06 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.18 -0.12 0.93 -0.01 0.00 0.04 -0.02 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.03 -0.04 0.02 0.04 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.06 0.04 -0.02 0.05 0.08 0.03 0.06 -0.11 0.00 -0.00 0.02 -0.02 -0.12 -0.04 0.06 -0.01 0.07 0.09 -0.08 0.15 -0.09 -0.07 0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.06 0.03 0.02 0.01 -0.00 0.01 -0.07 0.02 -0.04 0.02 -0.13 0.38 -0.03 -0.05 -0.11 0.01 0.13 0.05 -0.12 -0.11 -0.02 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.01 -0.02 0.01 0.05 -0.08 -0.12 -0.03 0.09 0.02 0.02 -0.01 0.00 -0.01 -0.00 -0.02 -0.01 -0.11 -0.07 0.09 0.03 0.08 -0.03 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.00 0.46 0.04 0.21 -0.18 -0.12 -0.05 -0.22 -0.02 -0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.25 0.04 0.17 -0.21 -0.10 0.13 -0.00 -0.03 -0.09 -0.04 -0.11 0.15 0.01 0.03 0.11 -0.10 0.01 -0.02 0.02 -0.18 -0.06 -0.04 0.16 -0.04 0.05 0.02 0.02 -0.09 -0.01 0.03 -0.03 -0.02 -0.03 -0.09 -0.04 0.18 -0.03 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.07 -0.03 0.02 -0.00 -0.00 -0.00 0.06 0.03 0.01 -0.14 -0.03 0.24 0.01 -0.02 -0.03 0.00 -0.13 -0.01 0.09 0.11 0.07 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.04 0.01 0.01 -0.01 0.15 -0.04 0.02 -0.08 -0.01 -0.04 0.04 0.01 0.04 0.01 0.01 -0.04 -0.04 -0.01 0.02 0.00 0.00 0.04 0.01 0.02 -0.03 0.03 -0.01 -0.12 -0.06 0.51 0.03 -0.08 -0.20 0.21 0.11 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.14 0.08 -0.18 0.02 -0.04 -0.23 0.16 -0.19 0.00 0.03 0.23 0.06 0.15 -0.17 -0.01 -0.03 -0.02 -0.11 -0.00 0.01 -0.09 0.07 0.02 0.02 -0.04 0.02 -0.01 0.01 0.04 -0.04 0.04 -0.03 -0.07 0.01 0.01 -0.03 -0.05 -0.03 -0.04 0.01 0.01 0.01 0.01 0.00 0.02 0.05 0.04 -0.21 -0.01 0.01 -0.00 -0.02 -0.05 0.15 -0.03 0.01 0.04 -0.07 0.00 0.28 -0.03 -0.06 0.09 0.03 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.02 -0.03 0.13 -0.00 -0.02 0.00 0.01 -0.01 -0.00 0.09 -0.09 -0.02 -0.11 -0.02 -0.03 0.00 0.04 0.04 -0.06 -0.02 -0.01 -0.09 -0.01 -0.04 0.04 -0.07 0.01 -0.02 -0.04 -0.11 0.02 -0.04 -0.01 0.14 0.15 -0.53 -0.02 -0.01 0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.02 0.12 0.13 -0.45 0.10 0.06 -0.33 -0.04 0.03 -0.00 0.00 -0.10 -0.02 -0.04 0.02 -0.00 0.06 0.02 -0.09 -0.01 -0.00 0.04 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 0.05 0.01 0.03 0.01 0.00 -0.00 -0.02 0.02 0.00 0.01 -0.03 -0.05 0.01 0.00 -0.01 0.02 0.02 0.04 -0.11 -0.03 -0.05 -0.02 -0.04 -0.03 0.11 0.01 -0.01 -0.01 0.05 0.01 -0.11 -0.01 0.02 0.04 -0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.01 0.02 -0.05 -0.00 -0.01 0.04 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.24 0.28 -0.04 0.31 0.04 0.16 -0.01 0.02 0.04 0.03 0.02 -0.04 0.45 0.09 0.11 -0.31 0.38 -0.02 0.01 0.01 0.13 -0.05 -0.02 0.18 0.01 0.02 -0.16 0.19 0.08 -0.12 -0.12 0.11 0.15 0.03 0.07 0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.05 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 0.00 0.02 0.01 -0.09 0.03 -0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.01 0.00 -0.02 -0.03 0.02 -0.05 0.01 0.03 0.00 0.01 -0.03 0.04 0.02 0.01 0.02 0.04 -0.01 -0.02 0.01 -0.04 0.03 0.03 -0.09 0.04 0.04 0.03 -0.04 -0.01 0.16 0.01 -0.03 0.02 -0.02 -0.02 -0.08 0.01 0.01 0.02 0.01 0.03 -0.06 -0.01 0.01 0.02 0.03 0.00 -0.09 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.16 -0.20 0.05 -0.21 -0.03 -0.13 0.01 -0.10 -0.11 0.05 0.01 0.08 -0.34 -0.08 -0.06 0.26 -0.30 0.02 0.02 0.04 -0.07 -0.09 -0.07 0.35 0.02 -0.01 0.02 -0.16 -0.07 0.10 0.10 -0.08 -0.13 -0.05 -0.06 0.01 -0.06 -0.09 0.30 -0.10 -0.08 0.32 0.02 -0.01 0.00 -0.01 0.07 0.02 0.02 -0.01 0.00 -0.02 0.04 -0.12 -0.01 0.01 -0.04 0.04 0.01 0.02 -0.02 0.01 0.00 0.02 0.04 -0.08 0.04 -0.02 -0.04 0.01 0.01 -0.04 -0.03 -0.01 -0.03 -0.01 -0.01 0.01 0.01 -0.00 0.03 -0.02 -0.02 0.06 -0.02 -0.01 -0.02 -0.00 -0.03 0.04 -0.04 -0.00 0.10 -0.01 0.01 0.13 0.00 -0.01 -0.05 0.02 0.02 -0.04 0.00 -0.00 -0.01 0.01 0.02 -0.06 0.03 0.02 -0.06 0.00 0.00 -0.04 0.01 -0.01 -0.00 -0.05 0.07 -0.03 0.07 0.01 0.05 -0.01 0.06 0.07 -0.04 -0.01 -0.04 0.14 0.04 0.02 -0.11 0.12 -0.00 -0.03 -0.05 0.08 -0.05 -0.10 0.28 -0.08 -0.07 0.35 0.07 0.03 -0.04 -0.04 0.04 0.06 0.03 0.03 -0.01 -0.12 -0.12 0.52 -0.11 -0.14 0.51 -0.02 0.00 -0.01 0.01 -0.06 -0.02 -0.02 0.01 -0.00 0.05 0.01 -0.03 0.07 0.01 -0.06 -0.15 -0.05 -0.06 0.08 -0.02 0.01 0.01 -0.08 -0.07 -0.03 0.05 -0.03 -0.03 -0.05 -0.01 0.17 0.05 0.06 -0.01 -0.00 -0.01 0.00 0.03 -0.02 -0.00 0.04 0.04 0.01 -0.04 0.00 -0.02 0.05 -0.02 0.06 -0.11 -0.03 -0.12 -0.03 0.21 0.01 0.12 0.03 -0.05 -0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 -0.03 -0.02 -0.02 0.02 -0.00 0.04 -0.04 0.07 0.01 -0.07 0.10 -0.02 0.09 0.01 0.09 0.04 -0.13 -0.11 0.11 0.03 0.13 0.24 0.03 0.05 -0.14 0.16 0.05 0.13 0.16 -0.58 -0.05 0.16 -0.01 -0.02 -0.06 0.03 0.11 0.05 -0.08 -0.08 0.06 0.09 -0.02 0.05 0.05 -0.05 -0.06 -0.02 -0.04 0.04 0.01 0.06 -0.01 0.02 -0.03 0.26 0.06 0.06 -0.01 0.01 -0.21 -0.03 -0.02 0.00 -0.01 0.01 0.06 0.05 -0.16 0.05 0.06 -0.23 -0.00 0.02 -0.03 -0.01 0.01 -0.00 0.02 0.03 -0.04 0.05 0.07 -0.29 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.04 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.04 -0.02 0.15 -0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.22 -0.20 0.80 0.01 -0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.01 0.02 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.09 0.02 -0.02 -0.05 0.00 -0.00 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 0.02 -0.01 -0.01 0.02 -0.06 0.12 0.04 -0.02 -0.05 0.07 0.03 -0.13 0.00 0.01 -0.00 0.07 0.07 -0.07 0.01 0.06 0.02 0.03 -0.04 -0.01 -0.01 -0.05 0.02 -0.02 -0.07 0.07 0.02 0.03 0.08 0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.04 -0.01 0.08 -0.09 -0.01 -0.03 0.00 0.06 -0.07 0.03 0.03 0.02 0.01 -0.00 0.06 0.00 -0.10 -0.10 -0.02 0.01 -0.10 -0.02 0.05 0.06 0.03 -0.02 -0.03 0.05 0.02 -0.03 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.02 0.02 -0.03 -0.00 -0.03 0.04 -0.04 -0.04 0.00 0.10 0.14 -0.33 -0.35 0.21 0.06 0.36 0.29 0.01 0.03 -0.08 0.11 0.11 0.16 0.16 -0.26 0.06 -0.12 -0.03 0.09 0.04 0.05 0.12 0.07 -0.14 -0.11 0.09 0.10 -0.15 0.08 0.17 0.10 0.02 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.01 0.01 -0.12 -0.03 -0.03 0.01 -0.00 0.06 0.08 0.04 0.06 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.08 -0.01 -0.02 -0.09 0.01 -0.01 0.01 0.06 0.02 0.03 -0.00 0.01 0.19 -0.04 0.03 0.03 0.01 0.15 -0.02 -0.02 -0.01 -0.13 0.05 -0.07 0.01 0.04 0.01 0.02 0.00 -0.00 -0.12 -0.07 -0.05 0.01 -0.06 -0.01 0.04 0.06 0.02 0.00 0.02 -0.10 0.03 -0.04 -0.00 -0.02 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.24 -0.04 -0.13 0.13 -0.05 -0.05 -0.24 0.11 0.36 0.03 0.07 -0.11 -0.07 0.06 0.02 -0.18 0.05 0.07 0.02 0.06 -0.17 0.04 -0.07 -0.02 0.11 0.02 0.04 0.08 -0.02 0.16 -0.03 -0.06 0.24 0.45 -0.01 -0.34 0.09 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.07 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.05 -0.00 0.00 0.00 -0.01 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.09 0.02 0.03 -0.11 0.00 0.00 -0.00 -0.01 -0.02 0.06 0.01 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.12 0.14 -0.54 -0.15 -0.15 0.63 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.08 0.09 -0.35 -0.06 -0.06 0.25 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.03 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.09 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.07 0.11 -0.02 -0.00 0.01 -0.00 0.01 0.01 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.03 -0.02 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.03 -0.05 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.33 -0.25 -0.11 -0.35 -0.03 -0.09 0.04 0.03 -0.02 -0.17 -0.07 0.08 0.20 0.08 -0.24 -0.12 0.01 0.29 -0.12 -0.13 0.11 -0.02 0.03 -0.01 -0.00 -0.00 0.02 0.29 0.12 -0.22 -0.23 0.13 0.33 0.03 0.18 0.09 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.02 -0.00 -0.04 -0.06 -0.03 0.03 0.02 0.01 0.02 -0.03 -0.00 0.03 -0.03 0.00 -0.14 0.22 0.02 0.09 -0.03 0.02 -0.02 0.02 -0.00 0.01 -0.01 -0.00 -0.05 -0.11 -0.04 0.02 -0.01 0.01 -0.06 0.05 0.00 0.05 -0.02 0.01 0.02 0.02 0.00 -0.07 -0.22 -0.07 0.03 -0.07 -0.01 0.00 -0.01 0.02 -0.07 0.13 0.02 0.22 0.01 0.05 0.05 -0.04 0.00 -0.03 0.09 0.01 -0.00 -0.01 -0.01 -0.05 0.01 -0.02 0.05 0.06 0.00 -0.05 -0.02 -0.03 0.02 0.01 -0.04 0.02 -0.00 -0.01 -0.02 -0.05 0.05 0.18 -0.35 -0.06 -0.04 -0.04 0.00 0.01 0.01 -0.06 -0.01 0.03 -0.02 -0.08 0.02 0.07 -0.06 0.13 0.00 0.23 -0.12 0.03 0.01 0.04 0.01 -0.03 0.14 0.03 0.01 0.04 0.01 -0.56 0.30 -0.08 0.02 -0.04 0.00 -0.04 -0.01 -0.01 0.05 0.06 0.03 0.15 -0.02 0.03 -0.02 0.09 0.02 0.03 0.03 0.02 -0.13 -0.07 -0.05 0.07 -0.02 0.06 -0.12 -0.02 -0.09 0.07 0.00 0.02 -0.05 0.02 0.00 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.00 -0.06 -0.09 -0.04 -0.03 0.01 -0.09 -0.07 0.08 0.00 0.03 0.01 0.01 0.03 0.04 0.02 -0.01 -0.01 -0.01 0.06 -0.13 0.28 -0.03 -0.06 0.08 -0.11 -0.27 -0.19 0.05 -0.02 0.17 -0.05 -0.00 0.06 -0.08 -0.05 0.26 0.06 0.12 -0.07 -0.01 0.00 0.00 -0.15 -0.05 -0.05 0.11 0.00 0.13 -0.08 -0.05 0.29 0.41 0.03 -0.30 -0.11 0.06 -0.01 0.03 0.01 0.01 0.04 -0.05 0.01 -0.00 0.10 0.02 0.05 -0.04 -0.01 0.19 0.01 0.06 -0.00 -0.01 -0.00 0.10 0.15 0.06 -0.11 -0.16 -0.07 0.04 -0.05 -0.00 0.03 0.05 0.02 -0.09 -0.04 -0.03 0.18 0.22 0.10 0.02 0.00 0.05 -0.07 -0.05 -0.08 0.03 -0.01 0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.07 0.03 0.03 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 -0.02 -0.01 -0.06 -0.03 0.04 0.01 0.05 -0.01 0.02 -0.19 0.04 -0.04 0.07 -0.16 -0.02 0.03 -0.13 0.28 -0.08 -0.02 -0.01 -0.05 -0.12 -0.12 -0.01 -0.05 0.02 -0.04 0.02 -0.05 -0.04 -0.06 0.23 0.05 0.06 -0.03 -0.01 -0.04 0.04 -0.03 -0.03 0.04 0.14 0.03 0.01 -0.10 -0.00 0.23 0.25 0.06 -0.17 -0.05 0.03 -0.04 0.06 -0.02 -0.04 -0.07 -0.03 -0.03 0.07 -0.39 -0.08 -0.08 -0.03 -0.02 -0.35 -0.00 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.03 -0.10 0.02 0.02 -0.09 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.02 -0.02 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.13 -0.15 0.57 -0.11 -0.12 0.49 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.07 0.08 -0.30 0.10 0.11 -0.45 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 -0.01 0.01 -0.06 -0.01 -0.01 0.00 -0.00 -0.08 0.06 -0.01 0.05 -0.07 0.02 -0.03 -0.03 -0.02 0.04 -0.00 0.01 -0.01 -0.01 0.05 -0.01 0.07 -0.09 -0.05 0.00 -0.01 -0.02 -0.03 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 0.03 0.00 -0.00 -0.01 -0.00 0.03 0.06 0.02 -0.00 0.05 -0.08 0.05 -0.06 -0.00 0.00 0.00 0.00 0.03 -0.04 -0.00 -0.02 0.08 0.01 -0.03 -0.01 0.09 -0.05 -0.09 0.37 0.22 -0.13 -0.31 -0.03 -0.03 0.27 -0.01 -0.09 0.36 -0.07 0.01 0.11 0.02 -0.10 0.11 -0.02 0.00 -0.00 0.03 0.06 0.02 -0.06 -0.05 0.24 0.07 -0.12 0.07 0.34 -0.08 -0.32 0.05 -0.06 -0.00 0.00 0.02 0.00 -0.01 0.06 0.00 -0.02 0.03 0.00 -0.02 0.05 0.02 -0.08 -0.03 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.00 -0.00 0.00 0.02 0.02 -0.10 -0.02 -0.02 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.09 -0.36 -0.07 -0.06 0.27 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.14 -0.15 0.59 0.14 0.14 -0.56 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.00 0.01 0.00 -0.05 0.02 -0.01 0.04 0.08 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.10 0.00 0.11 0.07 -0.09 -0.08 -0.05 0.00 -0.01 -0.06 0.05 0.06 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.05 0.02 0.05 -0.06 -0.07 0.03 -0.05 -0.00 -0.01 0.00 -0.00 0.03 -0.02 0.00 -0.01 0.05 0.01 -0.13 -0.11 0.43 -0.08 0.08 -0.23 0.00 0.13 0.06 0.19 0.03 -0.39 -0.14 0.09 -0.29 -0.01 -0.11 0.23 0.07 0.10 -0.03 -0.00 -0.00 0.00 0.03 0.04 0.02 0.27 0.08 -0.30 -0.10 0.11 0.07 0.02 0.14 0.03 0.04 -0.04 -0.01 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 0.04 0.01 -0.00 0.03 0.01 0.01 -0.00 0.00 -0.01 0.05 0.00 -0.04 0.09 0.01 0.02 0.01 0.01 -0.01 -0.05 -0.01 -0.03 -0.08 -0.01 0.03 0.04 0.02 -0.02 -0.02 -0.01 -0.07 0.03 0.02 0.12 0.05 -0.03 0.01 -0.03 -0.00 -0.08 -0.03 0.15 0.02 0.02 0.01 0.03 -0.04 -0.00 -0.06 -0.00 -0.03 0.08 0.03 0.03 0.02 -0.09 -0.02 0.11 0.00 -0.10 -0.05 0.14 0.02 -0.12 -0.04 -0.04 -0.01 0.02 0.00 0.01 -0.09 -0.02 -0.03 0.04 -0.13 -0.11 0.01 0.08 0.22 0.13 -0.07 0.04 0.03 -0.06 -0.07 -0.05 0.27 -0.11 -0.00 0.18 -0.11 -0.11 0.02 0.38 -0.11 0.04 0.35 -0.26 0.02 0.08 0.00 -0.14 0.14 -0.00 -0.19 0.06 -0.02 -0.09 0.06 0.22 0.08 -0.12 -0.17 -0.07 0.02 -0.06 0.00 0.02 -0.00 0.00 0.02 -0.06 -0.02 -0.04 0.05 0.00 0.01 0.02 0.00 -0.04 0.09 0.01 0.01 0.01 0.01 0.04 -0.04 0.00 -0.04 -0.04 -0.01 0.03 0.02 0.01 -0.01 -0.03 -0.01 -0.03 0.03 -0.02 0.05 0.03 -0.00 0.03 0.02 0.01 -0.06 -0.02 0.11 -0.02 0.01 -0.00 0.03 -0.03 -0.00 -0.04 -0.01 -0.01 -0.10 -0.03 -0.03 -0.06 0.07 0.00 0.08 -0.00 -0.06 0.03 -0.12 -0.02 0.14 0.04 0.05 -0.00 0.02 0.00 0.01 -0.09 -0.02 0.01 0.05 -0.17 -0.05 0.02 -0.02 0.07 0.06 -0.01 0.01 0.02 -0.03 -0.04 -0.03 0.19 -0.07 -0.00 0.11 -0.07 -0.05 -0.00 -0.48 0.15 -0.06 -0.47 0.27 -0.04 0.06 0.00 -0.12 0.10 0.01 -0.16 -0.00 -0.01 -0.02 -0.10 -0.23 -0.09 0.14 0.21 0.08 0.02 -0.06 0.00 0.01 0.01 0.01 0.02 -0.06 -0.02 0.07 0.02 0.02 0.01 -0.05 -0.00 0.08 -0.15 -0.02 -0.03 -0.03 -0.01 0.04 0.05 0.02 -0.02 0.05 0.00 -0.04 -0.05 -0.02 0.00 0.07 0.02 0.04 0.04 -0.14 -0.11 -0.02 0.05 0.05 0.02 0.02 -0.09 -0.03 0.18 -0.00 -0.01 -0.00 -0.05 0.06 -0.00 0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 0.14 -0.02 -0.06 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.14 0.03 0.07 0.12 -0.42 0.03 0.08 -0.36 -0.22 -0.09 0.09 -0.11 -0.02 0.09 -0.06 -0.05 0.31 -0.10 -0.04 0.23 0.01 0.07 -0.04 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.12 0.02 -0.25 0.15 0.04 -0.27 -0.08 -0.00 0.05 -0.00 0.04 0.01 0.00 -0.01 -0.00 -0.03 0.10 -0.01 -0.02 -0.06 -0.02 -0.04 0.09 0.04 0.06 -0.07 -0.00 0.02 0.00 0.01 0.09 -0.16 -0.01 -0.02 -0.05 -0.02 0.06 -0.03 0.01 -0.13 -0.09 -0.04 0.01 -0.03 -0.00 -0.02 0.10 0.02 -0.03 -0.00 0.15 0.20 0.08 -0.06 0.18 0.04 0.05 -0.03 0.02 -0.08 -0.01 0.04 0.01 -0.07 0.03 -0.01 -0.08 -0.03 -0.03 -0.04 -0.05 -0.02 -0.05 -0.09 -0.04 -0.01 0.01 0.03 -0.05 0.06 0.00 0.05 0.03 0.02 -0.07 0.05 -0.01 -0.00 0.13 0.03 0.03 -0.06 0.11 -0.10 -0.07 0.36 0.18 0.09 -0.05 0.22 0.10 -0.14 0.02 0.05 -0.17 -0.04 0.10 -0.21 -0.28 -0.13 -0.06 -0.29 0.07 -0.04 -0.12 -0.06 -0.04 -0.07 -0.01 0.02 0.01 0.00 -0.04 -0.06 -0.02 0.04 0.02 0.10 0.03 0.04 0.12 0.04 -0.03 0.09 -0.02 -0.01 -0.12 -0.03 -0.05 0.07 0.04 0.27 -0.07 0.05 -0.00 -0.03 -0.00 -0.06 0.08 0.00 -0.01 0.02 0.00 -0.03 0.20 0.03 0.01 0.00 0.01 -0.02 -0.10 -0.03 0.03 -0.01 0.00 0.03 -0.02 0.02 -0.01 0.01 -0.01 0.04 0.09 0.03 -0.04 0.01 -0.01 0.02 0.03 0.01 0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.07 -0.10 -0.04 -0.01 -0.14 -0.04 0.02 -0.01 0.01 0.03 0.03 0.01 -0.00 0.08 0.02 0.09 -0.09 -0.00 0.01 -0.06 -0.01 0.03 -0.00 0.00 0.02 -0.01 0.00 -0.07 -0.07 -0.01 0.07 0.03 0.03 -0.03 0.03 -0.06 -0.03 0.03 -0.07 0.09 0.02 0.03 -0.27 -0.01 -0.06 0.31 -0.30 -0.00 0.00 0.01 -0.08 0.02 0.03 -0.08 -0.08 0.00 0.07 0.30 0.22 0.13 -0.05 0.56 0.13 -0.03 0.01 0.02 0.00 0.05 0.01 -0.02 0.02 -0.02 -0.16 -0.09 -0.06 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.01 0.00 -0.01 -0.03 0.02 -0.00 0.01 -0.01 0.01 0.00 -0.11 -0.00 -0.11 0.03 0.00 0.10 0.03 0.02 0.01 0.16 -0.01 0.05 0.00 0.03 0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.02 -0.00 -0.04 -0.01 -0.09 0.01 -0.05 0.01 0.02 0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.23 0.08 0.08 0.09 0.10 -0.25 0.17 0.19 0.09 -0.00 0.04 -0.09 -0.00 -0.08 0.11 0.20 -0.20 0.32 -0.00 -0.01 0.00 -0.18 0.04 -0.03 0.11 -0.10 0.00 0.09 0.00 0.22 -0.14 -0.08 0.37 0.30 0.05 -0.22 0.11 0.09 0.05 -0.01 0.19 0.04 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.08 -0.01 0.02 0.00 -0.03 -0.00 -0.04 0.04 -0.00 -0.01 0.01 -0.00 0.04 0.16 0.05 -0.06 -0.03 -0.03 -0.07 -0.05 -0.03 0.02 0.02 0.01 -0.04 -0.03 -0.02 0.05 0.05 0.03 0.08 0.03 0.03 0.04 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.03 0.01 -0.04 -0.04 -0.02 0.09 0.01 0.02 -0.03 0.03 0.00 -0.02 -0.01 -0.01 -0.06 0.00 -0.02 0.02 -0.04 -0.01 0.08 -0.09 -0.00 0.01 -0.03 -0.00 -0.10 0.05 0.04 0.08 0.03 -0.07 0.04 0.02 0.02 0.15 0.11 -0.03 -0.05 -0.00 -0.04 0.08 -0.07 0.07 -0.06 -0.04 -0.01 0.36 -0.12 0.05 -0.47 0.24 -0.05 0.06 0.01 0.01 -0.06 0.00 0.11 0.06 0.04 -0.03 -0.27 -0.13 -0.10 0.06 -0.45 -0.10 -0.04 0.04 0.01 0.00 0.01 0.00 -0.04 0.05 -0.01 -0.11 -0.05 -0.04 0.02 -0.04 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.04 0.01 -0.00 0.10 0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.00 -0.05 0.15 0.04 0.05 -0.15 -0.03 0.00 0.01 0.00 0.04 -0.14 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.09 -0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.03 -0.00 0.01 -0.00 0.00 0.19 -0.10 -0.20 -0.36 0.02 0.08 -0.02 0.18 0.15 -0.17 -0.16 -0.30 0.30 -0.07 0.16 -0.13 0.14 -0.03 -0.09 0.10 -0.06 0.14 -0.06 0.01 0.01 -0.00 0.00 -0.22 -0.06 0.29 0.14 -0.14 -0.05 0.08 -0.15 -0.16 -0.13 -0.09 -0.05 -0.00 0.08 0.02 -0.03 0.03 -0.00 0.00 -0.02 -0.00 -0.03 0.03 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.58 -0.29 0.08 0.06 -0.29 -0.05 0.67 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.05 -0.04 -0.02 0.01 0.05 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 0.05 -0.00 -0.00 0.01 -0.02 -0.02 0.03 0.03 0.03 -0.04 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.02 0.00 0.34 -0.16 0.04 0.29 -0.12 0.04 0.03 0.01 -0.03 -0.02 0.02 0.01 -0.01 0.02 0.02 -0.51 -0.36 -0.21 -0.03 0.52 0.12 -0.01 0.02 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 0.10 -0.02 0.02 -0.01 0.02 -0.00 -0.04 0.03 -0.00 -0.03 -0.02 -0.01 -0.06 -0.04 -0.02 0.04 0.01 0.01 -0.00 0.00 0.00 0.04 0.02 0.02 0.01 -0.01 -0.00 -0.03 -0.01 -0.00 0.03 0.03 0.01 -0.01 0.00 -0.00 -0.10 0.12 0.00 -0.08 -0.04 -0.03 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 -0.00 0.00 -0.01 0.02 0.00 0.05 -0.02 0.01 0.10 -0.05 0.01 0.01 -0.02 -0.00 0.00 -0.01 0.03 0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.05 -0.03 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 0.08 -0.08 -0.00 0.10 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.02 0.00 0.02 0.03 0.04 0.02 0.08 -0.27 -0.05 -0.05 0.05 0.01 0.01 0.01 0.00 -0.05 0.06 -0.01 0.86 -0.13 0.19 0.00 -0.02 0.00 0.10 0.02 0.03 -0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.14 -0.02 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.01 0.02 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.00 -0.02 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.35 -0.32 0.12 -0.11 0.67 0.13 0.40 -0.25 -0.07 0.05 -0.03 0.01 -0.03 0.10 -0.01 0.04 -0.04 0.00 0.02 0.00 0.01 -0.07 0.06 -0.00 0.14 -0.01 0.03 0.09 -0.02 0.02 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.05 -0.05 -0.00 0.07 0.06 0.03 -0.02 -0.01 -0.01 0.03 0.09 0.03 0.02 -0.12 -0.03 -0.15 -0.07 -0.05 0.02 -0.05 -0.01 -0.05 -0.03 -0.02 0.01 0.01 0.01 -0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.11 0.09 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.09 0.02 0.00 -0.06 0.12 0.06 -0.05 -0.10 -0.08 0.04 0.02 0.00 -0.01 -0.04 0.02 0.00 0.62 0.09 0.17 0.31 -0.19 0.02 -0.40 0.13 -0.06 -0.03 -0.00 -0.01 0.03 0.00 -0.05 -0.03 -0.02 0.01 -0.11 -0.04 -0.04 0.01 -0.04 -0.00 0.05 -0.06 -0.01 -0.01 -0.02 -0.01 0.05 -0.06 0.01 -0.13 0.00 -0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.00 0.06 0.01 0.03 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.05 -0.02 0.01 0.02 0.01 0.03 0.10 0.02 0.02 0.02 0.01 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.08 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.09 -0.35 -0.04 -0.12 0.48 0.07 0.09 0.01 -0.32 -0.19 0.01 -0.25 -0.05 0.26 0.20 -0.04 -0.23 -0.17 0.04 -0.05 0.09 -0.06 0.01 -0.11 0.04 -0.02 0.21 0.03 -0.13 -0.18 0.09 0.14 0.04 0.15 0.06 0.01 0.01 0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.01 -0.01 0.00 -0.09 -0.00 -0.01 -0.00 -0.00 0.04 0.02 0.02 -0.08 0.04 -0.01 -0.09 -0.00 -0.02 0.07 -0.07 0.00 0.05 -0.12 -0.02 -0.02 0.01 0.01 0.02 0.05 -0.01 -0.04 0.05 0.01 0.01 -0.03 0.01 0.01 0.14 0.04 -0.00 -0.05 -0.01 0.16 0.08 0.05 -0.07 -0.04 -0.02 -0.06 0.00 -0.01 -0.01 0.03 -0.01 0.04 0.00 0.01 0.03 -0.05 -0.01 -0.11 0.11 -0.00 0.02 0.01 0.01 -0.01 0.03 -0.05 -0.02 0.05 -0.16 -0.31 -0.18 0.08 0.23 0.15 -0.05 0.08 0.02 -0.10 -0.02 0.01 0.03 -0.38 -0.06 -0.11 0.46 -0.30 0.03 -0.17 0.06 -0.02 -0.04 -0.01 0.07 0.04 -0.04 0.01 0.02 -0.03 -0.05 0.10 0.04 0.03 0.03 0.00 0.01 -0.01 -0.03 -0.05 0.02 -0.18 -0.04 -0.03 -0.05 0.02 -0.04 -0.06 -0.02 -0.01 0.04 -0.00 0.01 -0.01 0.00 0.03 0.01 0.01 0.18 0.08 0.06 -0.00 -0.04 0.00 -0.08 -0.08 -0.04 0.03 -0.07 -0.01 -0.02 0.01 0.04 0.01 -0.02 -0.02 -0.12 -0.04 -0.04 0.03 0.02 0.03 -0.10 0.04 -0.01 0.05 0.03 0.02 -0.10 -0.06 -0.03 -0.05 0.02 -0.01 -0.03 0.07 0.01 -0.03 -0.02 -0.02 0.06 -0.00 0.01 0.05 -0.03 0.00 -0.09 0.08 -0.00 0.01 0.01 0.00 0.05 0.10 -0.37 -0.05 -0.01 0.07 -0.13 -0.07 0.04 0.15 0.04 -0.08 -0.07 -0.01 0.02 0.11 0.01 -0.19 0.34 0.04 0.08 -0.01 -0.00 -0.00 0.46 -0.15 0.07 0.09 0.01 0.00 -0.07 0.00 0.09 0.07 0.06 -0.03 0.13 0.04 0.04 0.08 -0.25 -0.04 0.02 -0.04 -0.03 0.01 -0.09 -0.02 0.01 -0.05 0.01 0.24 -0.14 0.03 0.01 -0.03 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.06 0.03 0.02 -0.03 0.04 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 -0.00 0.03 -0.01 -0.08 0.01 -0.01 0.05 -0.04 0.00 -0.01 -0.04 0.01 -0.06 -0.02 0.03 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.02 0.00 0.04 0.00 0.03 0.03 -0.00 0.01 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.06 -0.16 0.52 0.06 -0.05 0.17 0.43 0.27 -0.08 -0.33 -0.14 0.08 0.00 -0.02 0.13 -0.11 -0.05 0.27 -0.18 0.02 -0.05 0.10 -0.06 0.01 0.08 -0.03 0.01 -0.08 -0.01 -0.07 0.04 0.05 -0.10 -0.11 -0.04 0.08 0.08 0.03 0.02 0.02 -0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.02 -0.05 -0.01 -0.01 0.04 -0.00 0.01 -0.01 -0.00 -0.05 -0.03 -0.02 0.15 -0.06 0.02 0.00 -0.01 -0.00 0.05 -0.00 0.01 -0.08 0.15 0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.00 -0.15 0.03 -0.03 0.00 -0.00 0.02 0.08 0.06 0.03 -0.04 -0.03 -0.02 -0.02 -0.04 -0.00 -0.12 0.03 -0.02 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.06 -0.04 0.00 -0.01 -0.06 -0.02 0.10 -0.09 0.01 -0.01 -0.00 -0.00 0.00 0.05 -0.12 0.02 0.01 -0.05 0.01 -0.02 -0.03 0.06 0.03 0.01 0.02 0.04 -0.16 0.01 -0.01 0.01 -0.08 -0.04 -0.02 0.52 -0.28 0.05 -0.32 0.15 -0.04 -0.01 0.00 0.03 0.02 -0.02 -0.01 0.02 -0.01 -0.03 0.38 0.18 0.13 -0.05 0.27 0.06 -0.02 0.06 0.05 -0.01 0.14 0.03 0.00 0.07 -0.02 -0.06 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.07 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.05 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.14 0.35 -0.09 0.08 -0.23 -0.10 -0.03 0.06 0.21 0.11 -0.05 -0.07 -0.18 0.68 0.01 0.12 -0.37 0.05 -0.02 0.01 0.04 -0.02 0.00 -0.03 0.01 -0.00 0.08 0.00 -0.09 -0.10 0.06 0.09 -0.03 0.05 0.06 0.03 0.01 0.01 -0.01 0.03 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.04 -0.08 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.01 -0.10 -0.11 0.45 -0.38 -0.18 0.18 0.24 0.10 -0.16 -0.03 -0.03 0.18 -0.05 -0.17 0.55 0.14 -0.00 0.03 0.03 -0.01 0.00 -0.05 0.02 -0.01 -0.11 -0.04 0.01 -0.01 0.07 -0.02 -0.12 0.00 0.10 0.04 0.03 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.00 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 0.00 0.01 0.04 -0.01 0.01 -0.02 0.00 -0.01 -0.13 0.06 -0.02 0.09 -0.08 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 0.16 0.03 -0.00 -0.01 0.02 -0.02 -0.12 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.05 -0.01 0.01 0.18 -0.08 0.02 -0.01 0.00 -0.00 -0.11 -0.11 -0.05 -0.04 0.09 0.01 -0.06 0.07 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.03 0.02 -0.08 0.12 0.05 -0.05 -0.08 -0.03 0.03 0.01 0.01 -0.06 0.01 0.04 -0.12 0.03 0.01 0.00 0.25 -0.10 0.03 -0.37 0.19 -0.04 0.02 0.01 -0.00 0.01 -0.02 -0.00 0.03 -0.00 -0.02 0.41 0.24 0.16 -0.06 0.25 0.05 0.02 -0.05 -0.03 0.00 -0.09 -0.02 0.01 -0.06 0.01 0.42 -0.03 0.10 0.00 0.01 0.00 -0.02 0.02 -0.00 0.01 0.01 0.01 -0.08 -0.10 -0.04 0.02 -0.01 0.00 -0.17 -0.06 -0.06 0.05 -0.10 -0.01 0.01 0.02 -0.02 -0.03 -0.04 0.02 0.13 -0.06 0.02 -0.01 -0.00 0.03 0.15 0.04 0.04 0.04 0.26 0.07 -0.04 0.02 -0.01 -0.10 0.04 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.00 0.04 0.08 0.03 -0.01 -0.18 -0.05 0.02 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.04 -0.05 0.18 0.14 0.02 -0.06 0.09 0.04 -0.14 0.00 0.03 -0.10 0.02 0.02 -0.08 0.33 0.04 0.09 0.19 -0.09 0.02 -0.25 0.13 -0.03 0.03 0.01 0.00 0.01 -0.02 -0.02 0.03 0.01 -0.02 0.00 0.07 0.02 -0.09 0.55 0.12 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.03 0.00 0.00 0.22 -0.12 0.03 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.00 0.01 0.00 0.04 0.03 -0.03 -0.11 -0.05 0.07 -0.01 0.00 -0.00 -0.01 0.00 0.03 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.02 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.01 -0.07 -0.10 -0.08 0.29 0.47 0.09 -0.23 0.54 0.30 -0.38 -0.01 0.03 -0.09 0.02 0.02 -0.09 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.07 0.04 -0.07 0.03 -0.02 -0.10 0.10 0.00 -0.04 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.04 0.14 -0.05 -0.01 -0.01 0.01 -0.01 -0.00 0.02 0.03 -0.12 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.03 -0.01 0.02 0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.09 0.11 -0.45 0.08 0.11 -0.41 0.35 0.13 -0.19 0.06 0.03 0.01 -0.06 -0.09 0.33 -0.07 -0.09 0.42 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.13 -0.05 -0.02 -0.06 0.11 0.02 -0.09 -0.00 0.08 -0.01 -0.00 -0.00 -0.01 0.05 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.04 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.08 0.00 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.01 -0.01 0.05 0.09 0.02 -0.05 0.05 0.03 -0.04 -0.01 0.03 -0.10 0.00 0.04 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.27 -0.24 0.43 -0.17 0.10 0.52 -0.48 0.11 0.24 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.03 -0.22 -0.05 0.01 -0.00 0.00 0.07 -0.20 -0.03 -0.09 -0.00 -0.02 0.00 -0.00 0.03 -0.02 -0.01 0.00 -0.05 0.19 0.04 0.00 0.01 -0.02 -0.15 0.13 -0.00 0.16 0.29 0.11 0.00 0.01 0.00 0.10 -0.09 0.00 -0.01 -0.05 -0.01 0.00 -0.00 0.01 -0.12 -0.11 -0.06 0.07 0.15 0.05 0.01 -0.09 -0.02 -0.00 -0.01 -0.00 0.02 0.03 -0.11 -0.01 0.01 -0.05 0.08 0.00 -0.06 0.04 0.03 -0.05 -0.01 -0.01 0.05 -0.01 -0.02 0.07 0.06 -0.01 0.02 0.11 -0.10 -0.00 0.09 -0.10 -0.00 -0.01 -0.00 -0.02 -0.01 0.02 -0.02 0.01 -0.00 0.00 0.21 0.11 0.08 0.13 -0.37 -0.06 -0.02 0.04 0.03 -0.00 0.06 0.01 -0.01 0.05 -0.01 -0.51 -0.11 -0.16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.31 -0.46 -0.08 0.52 0.19 0.12 -0.01 -0.08 -0.03 -0.03 0.01 -0.08 -0.35 -0.12 -0.07 -0.21 0.30 0.09 0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.15 0.04 0.05 0.10 -0.14 -0.00 -0.07 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 0.03 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.06 0.01 0.04 -0.08 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.02 -0.02 -0.01 -0.03 -0.01 -0.02 0.03 0.01 0.01 0.02 -0.03 -0.01 0.05 0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.29 0.32 0.07 0.03 0.61 0.28 -0.40 0.41 -0.05 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.47 -0.27 0.12 -0.18 -0.26 0.64 -0.39 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.17 0.26 0.04 -0.29 -0.11 -0.06 -0.00 0.17 0.07 0.10 -0.01 0.16 -0.28 -0.10 -0.02 -0.18 0.23 0.11 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.43 0.10 0.21 0.25 -0.39 -0.01 -0.24 0.09 0.15 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 0.02 -0.00 0.00 0.04 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 -0.04 -0.02 -0.01 0.02 -0.00 -0.02 -0.01 -0.01 0.01 -0.05 -0.02 -0.03 0.00 -0.05 -0.02 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.01 -0.05 0.08 -0.04 -0.10 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.21 0.31 0.55 -0.03 -0.23 -0.07 0.42 0.49 -0.19 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.08 0.01 0.07 0.03 0.01 -0.03 0.17 0.08 0.11 -0.00 0.17 0.08 0.01 -0.02 -0.00 -0.04 0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.12 0.42 -0.06 0.23 -0.43 0.23 0.59 0.16 0.00 0.00 0.00 -0.00 0.01 0.00 0.04 0.06 0.10 -0.00 -0.04 -0.01 0.07 0.09 -0.04 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.05 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.12 -0.03 0.13 0.03 0.10 -0.09 0.56 0.25 0.39 -0.01 0.52 0.03 0.02 -0.02 0.04 -0.04 -0.03 -0.04 -0.02 -0.00 -0.02 0.01 -0.00 -0.03 0.02 -0.00 -0.10 0.02 -0.19 -0.03 -0.00 0.15 -0.02 -0.22 -0.09 0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 0.02 0.02 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.02 0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.15 -0.08 -0.05 0.01 -0.00 0.00 -0.02 0.19 0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.16 -0.08 0.02 0.14 -0.07 0.02 0.00 -0.00 0.00 -0.01 0.09 0.02 -0.06 -0.06 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.03 -0.01 -0.01 -0.00 -0.09 -0.03 -0.05 0.01 -0.08 -0.06 -0.02 -0.02 -0.04 0.06 0.00 -0.05 -0.01 -0.01 -0.52 0.24 -0.06 -0.49 0.23 -0.06 -0.05 -0.01 -0.01 -0.03 0.05 -0.01 0.03 0.00 -0.01 -0.26 -0.06 -0.08 -0.11 0.27 0.04 -0.01 0.02 0.00 0.00 0.03 0.01 -0.01 0.02 -0.00 0.08 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 0.03 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.11 -0.16 -0.04 0.19 0.07 0.03 0.02 -0.03 -0.03 -0.01 0.01 -0.03 0.45 0.16 0.16 0.26 -0.44 -0.04 0.01 0.00 0.00 -0.03 0.01 -0.00 -0.03 0.01 -0.00 0.36 0.10 0.13 0.21 -0.35 0.03 -0.22 0.02 0.10 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.03 -0.05 -0.00 -0.01 -0.00 -0.00 -0.06 0.00 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.12 0.01 0.00 -0.00 0.00 0.15 -0.01 0.03 -0.04 0.05 0.00 -0.00 -0.02 -0.00 -0.08 -0.08 -0.04 0.00 -0.11 -0.03 0.00 0.00 0.00 0.20 0.05 0.06 -0.11 0.16 0.01 0.02 0.02 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.06 0.02 0.02 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.01 0.01 -0.03 -0.13 -0.04 -0.11 -0.08 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.45 -0.42 -0.22 -0.06 -0.55 -0.15 0.02 -0.01 0.01 -0.00 -0.04 -0.01 0.02 -0.00 -0.00 0.10 -0.02 0.02 0.00 -0.03 -0.00 -0.03 0.00 -0.01 -0.08 -0.07 -0.04 0.01 0.00 0.00 -0.15 -0.02 -0.04 0.05 -0.01 0.01 0.01 -0.03 -0.00 0.01 -0.00 0.01 0.04 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.06 0.01 -0.01 0.07 0.07 0.03 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.14 0.11 0.07 -0.00 0.01 0.00 -0.01 0.04 -0.01 -0.04 -0.02 -0.00 0.12 0.15 0.02 -0.12 -0.10 0.04 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.83 0.17 0.22 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.03 0.01 0.01 0.01 0.00 0.05 -0.05 -0.01 -0.00 -0.13 -0.03 0.05 -0.05 0.01 -0.19 0.02 -0.04 -0.00 -0.05 -0.00 0.03 -0.01 0.01 0.09 0.09 0.04 -0.05 -0.00 -0.01 -0.14 -0.02 -0.04 -0.07 0.02 -0.01 -0.11 0.13 0.01 0.01 0.00 0.00 0.03 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.04 0.01 -0.01 0.21 -0.12 0.02 0.11 0.09 0.05 -0.05 0.01 -0.01 0.06 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.02 -0.03 0.01 -0.00 -0.15 -0.19 -0.09 -0.00 -0.01 -0.00 -0.01 0.03 -0.01 -0.03 -0.01 0.00 0.10 0.11 0.01 -0.10 -0.07 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.68 0.15 0.18 0.05 -0.04 0.00 -0.09 0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.06 -0.03 -0.03 -0.03 -0.02 -0.04 0.02 -0.00 -0.00 0.12 0.03 -0.04 0.02 -0.01 0.39 -0.03 0.09 0.03 -0.10 0.00 0.00 -0.03 -0.01 -0.13 -0.14 -0.07 -0.06 0.04 -0.01 0.11 -0.02 0.03 -0.15 -0.01 -0.04 -0.16 0.05 -0.03 -0.00 -0.00 -0.01 -0.02 0.02 0.01 0.03 -0.14 -0.03 -0.00 -0.00 0.00 0.02 0.10 0.03 0.39 -0.11 0.07 -0.10 0.14 -0.03 -0.06 0.08 0.01 0.05 -0.09 -0.01 0.00 -0.00 0.00 -0.01 -0.08 -0.02 -0.02 0.15 0.03 0.17 0.26 0.11 -0.00 0.03 0.01 -0.01 -0.01 0.04 0.02 0.01 -0.01 -0.10 -0.15 -0.02 0.05 0.07 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.46 -0.10 -0.10 0.13 0.01 0.03 -0.13 -0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 -0.02 0.02 0.01 -0.19 -0.04 0.06 -0.06 -0.03 -0.01 -0.14 -0.04 0.05 -0.08 0.03 0.28 -0.08 0.05 -0.01 0.04 -0.00 0.01 -0.02 -0.00 -0.06 -0.07 -0.03 -0.02 -0.04 -0.01 -0.02 0.01 -0.01 -0.06 0.03 -0.01 -0.11 0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.13 0.41 0.07 -0.00 0.00 0.00 0.01 -0.20 -0.05 0.24 -0.11 0.03 0.06 -0.05 0.02 0.16 -0.23 -0.02 -0.12 0.18 0.02 -0.00 0.00 -0.00 0.04 0.17 0.05 0.04 -0.29 -0.06 0.08 0.13 0.05 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.03 -0.00 0.04 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.15 -0.00 -0.06 -0.29 -0.05 -0.08 0.25 0.01 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 0.00 -0.05 -0.02 0.33 0.08 0.03 -0.03 -0.02 -0.00 -0.07 -0.02 0.02 -0.04 0.01 0.11 -0.00 0.03 -0.01 0.01 -0.00 0.01 0.00 0.00 0.03 0.02 0.01 -0.01 0.01 0.00 -0.04 0.00 -0.01 -0.11 0.03 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.17 -0.05 -0.05 -0.00 0.00 0.00 0.45 0.09 0.13 -0.00 -0.04 -0.01 0.05 -0.02 0.02 0.22 -0.02 0.05 -0.32 0.01 -0.07 -0.00 0.00 -0.00 -0.22 -0.12 -0.08 0.11 0.09 0.05 -0.05 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.10 0.03 0.02 -0.18 0.18 0.00 0.21 -0.28 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.20 0.17 0.09 0.15 -0.15 -0.00 -0.01 0.01 0.00 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.37 -0.04 0.08 0.11 -0.32 0.01 -0.00 0.01 0.00 0.03 0.04 0.02 0.10 -0.06 0.01 0.15 -0.10 0.03 0.05 0.01 0.01 0.04 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.01 -0.07 0.14 0.02 -0.00 -0.00 0.00 0.05 -0.06 -0.00 -0.13 -0.00 -0.03 -0.37 0.58 -0.07 0.04 -0.06 -0.01 -0.06 0.05 -0.00 0.00 -0.00 0.00 0.00 0.03 0.01 0.02 -0.06 -0.01 -0.04 -0.09 -0.03 -0.00 -0.01 -0.00 -0.04 -0.00 0.11 0.02 -0.00 -0.02 -0.17 -0.29 -0.00 -0.09 0.04 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.01 0.26 -0.07 0.18 -0.01 -0.04 -0.02 0.10 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.01 0.04 0.01 -0.01 0.01 0.01 -0.00 0.03 0.01 -0.01 0.01 -0.01 -0.05 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.37 -0.27 -0.13 -0.20 0.59 0.12 0.04 -0.02 0.05 0.00 -0.01 -0.00 0.12 -0.36 -0.07 0.23 0.16 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.18 -0.04 0.16 0.11 0.05 -0.10 0.09 -0.17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 -0.10 -0.05 -0.08 0.24 0.05 0.02 -0.01 0.03 0.00 -0.00 -0.00 0.03 -0.10 -0.02 0.06 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.17 0.54 0.12 -0.45 -0.32 -0.14 0.20 -0.18 0.37 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.25 -0.18 -0.08 -0.12 0.36 0.08 0.02 -0.01 0.03 0.00 -0.01 -0.00 -0.19 0.59 0.13 -0.46 -0.32 -0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.02 0.04 0.03 0.01 0.02 -0.02 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.41 -0.28 -0.13 0.12 -0.32 -0.07 0.03 -0.02 0.04 -0.03 0.07 0.01 -0.16 0.43 0.09 0.46 0.30 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.14 -0.03 -0.13 -0.09 -0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.35 0.37 -0.37 -0.42 0.04 -0.10 0.10 0.13 0.62 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.45 0.30 0.15 -0.16 0.43 0.09 -0.07 0.05 -0.11 0.05 -0.14 -0.03 -0.12 0.33 0.07 0.31 0.20 0.10 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.25 -0.06 -0.22 -0.15 -0.07 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.09 0.04 -0.02 0.05 0.01 0.41 -0.30 0.68 -0.17 0.43 0.09 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.12 -0.03 -0.08 -0.05 -0.02 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 0.08 0.04 -0.04 0.11 0.02 0.06 -0.04 0.09 -0.01 0.04 0.01 -0.09 0.26 0.06 0.24 0.16 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.58 0.14 0.50 0.33 0.14 -0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.04 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.00 0.02 -0.06 -0.01 0.07 0.05 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.31 -0.09 0.29 0.22 0.08 0.36 -0.34 0.70 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.08 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.03 0.08 0.02 -0.23 0.16 -0.38 -0.30 0.79 0.19 -0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.40 -0.41 0.40 0.01 0.00 -0.01 0.12 0.15 0.68 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.16 0.17 -0.18 0.88 -0.08 0.21 0.03 0.06 0.28 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.00 0.04 -0.05 -0.00 -0.06 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.05 -0.02 -0.08 -0.18 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.40 0.55 0.05 0.67 0.03 0.17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 0.03 -0.05 -0.00 0.05 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.06 -0.02 0.17 0.37 0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.40 0.56 0.05 -0.55 -0.03 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.07 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 0.01 0.33 0.76 0.27 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.10 -0.15 -0.01 0.43 0.02 0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.38 0.86 0.31 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.07 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.96 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 0.96 0.26 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 290.13789 0.99885 0.04751 -0.00683 -0.04756 0.99883 -0.00849 0.00642 0.0088 0.99994 asymmetric 1 0.01508 0.01175 0.00736 0.31427 0.24474 0.15336 831740.0 20.33 38.60 64.19 88.86 99.12 121.82 125.90 133.40 178.77 186.77 257.26 267.80 306.26 341.49 364.01 370.97 388.85 423.91 449.62 501.75 503.19 552.59 579.76 600.85 628.83 757.12 793.17 824.17 853.24 909.50 932.94 1000.02 1047.16 1053.24 1074.38 1088.68 1089.07 1091.52 1110.01 1138.89 1153.97 1211.60 1250.77 1260.42 1286.26 1352.50 1370.84 1376.23 1418.99 1430.72 1433.65 1484.39 1498.97 1529.81 1576.64 1610.03 1622.65 1655.63 1683.48 1684.86 1692.42 1731.53 1736.58 1760.56 1817.42 1826.90 1841.40 1861.12 1885.12 1907.62 1935.58 1944.63 1994.54 2002.88 2016.61 2019.43 2027.69 2105.20 2115.81 2120.26 2125.40 2130.74 2130.84 2132.53 2148.58 2149.43 2167.08 2260.66 2294.08 2345.25 2356.36 2386.69 2436.41 4328.43 4336.34 4338.20 4365.04 4388.74 4393.36 4418.10 4424.73 4430.39 4493.21 4500.94 4546.53 4576.23 4595.01 4613.10 4685.09 4854.44 5125.03 0.316793 0.336829 0.337773 0.265725 -989.096838 -989.076802 -989.075858 -989.147906 211.363 74.810 151.639 0.000 0.000 0.000 0.889 2.981 42.893 0.889 2.981 34.565 209.586 68.848 74.180 1 0.593 1.986 7.324 2 0.593 1.984 6.051 3 0.595 1.980 5.043 4 0.597 1.973 4.400 5 0.598 1.969 4.185 6 0.601 1.960 3.780 7 0.601 1.958 3.715 8 0.602 1.954 3.602 9 0.610 1.929 3.033 10 0.612 1.923 2.949 11 0.629 1.868 2.341 12 0.632 1.859 2.266 13 0.644 1.821 2.019 14 0.656 1.783 1.823 15 0.664 1.758 1.710 16 0.667 1.750 1.676 17 0.674 1.728 1.595 18 0.689 1.684 1.447 19 0.701 1.650 1.349 20 0.726 1.578 1.172 21 0.727 1.576 1.167 22 0.753 1.504 1.023 23 0.768 1.464 0.952 24 0.781 1.432 0.900 25 0.797 1.389 0.836 26 0.881 1.192 0.596 27 0.907 1.137 0.542 28 0.929 1.090 0.499 29 0.951 1.047 0.462 0.308916e+24 23.489841 54.087357 0.199007e+09 8.298869 19.108851 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.799119e+07 6.902611 15.893850 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3509 2.5832 0.4042 2.6380 -99.4935 -127.8741 -126.4075 0.5006 5.9466 -0.0723 18.4315 -9.9491 -8.4825 0.5006 5.9466 -0.0723 39.7761 76.6051 -9.0562 -42.9738 16.5486 6.9268 -17.2073 12.4732 -3.8018 -2.4062 -4759.8460 -3668.1404 -688.9631 -71.4548 171.7530 -266.9054 -34.5014 19.2918 20.6461 -1251.8728 -1031.7186 -750.9686 67.4839 16.6629 8.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4136309 2.032E-9 1.358E-6 0.316793 0.3368288 -989.0768021 -989.0758579 -989.1479063 13.3186286,-6.9786862,-6.3399424,-2.9774013,4.3101586,-0.4882856 C01 [X(C14H18N4O3)] -0.0129979 1.027367 -0.1468015 -1.1989651 -0.3544347 -0.1129587 -0.5556483 -2.0216177 0.0308395 -0.1375403 0.0560858 -0.6289471 -2.3392362 -1.0160604 -0.164612 -0.7354365 -1.2738003 0.0532298 -0.2321885 -0.0041594 -0.4814208 -1.0511888 0.5318841 -0.2515941 -0.1467478 -1.9422713 0.3252727 -0.0704984 0.4893886 -0.690972 -1.4749273 0.3691806 -0.3378925 0.0812742 -2.1447955 0.4235799 -0.2835482 0.4975108 -0.3304678 -1.7514446 0.0494876 -0.2525702 0.0661318 -1.0091063 0.0093117 -0.613858 -0.0063172 -0.775061 -1.879335 -0.2873881 -0.2419602 0.2569336 -0.719745 0.1466952 -0.4140797 0.0298674 -0.410498 -2.7432191 -1.6071464 -0.0841621 -1.7322583 -2.7766554 0.1857259 -0.0416501 0.2919098 -0.5739384 0.0821335 0.0537102 0.0284783 0.1104806 0.2029625 0.0152974 -0.0104117 -0.0268021 0.0205617 0.6500667 -0.2546704 -0.0119098 -0.4910074 0.4715723 -0.0679501 0.1846248 -0.0515636 0.354554 1.1081317 -0.098993 0.2132851 -0.2742202 -0.240244 0.0109378 0.3145096 0.0174875 0.1154684 0.0986063 -0.0011591 -0.0037175 -0.0193066 0.218693 -0.0418922 0.019449 -0.0327164 0.0956379 0.6605139 0.3065051 0.0397122 0.8908564 0.3359974 0.1176187 -0.0972036 0.0133307 0.0809622 3.2600269 1.5722205 0.2227157 0.3741377 2.0609717 -0.2977264 0.5064974 -0.04297 0.5461156 2.7163606 -0.2185997 0.7115347 0.1394658 3.1441552 -0.3005649 0.8039059 -0.3370222 0.7907774 0.0985966 0.1814953 0.0063401 0.0989672 0.0834154 -0.0485914 0.0290102 -0.0219444 -0.1638653 0.1103003 0.0004533 0.0630672 0.0499607 0.0014674 -0.0425046 0.0498212 -0.0532597 -0.1790017 0.1244686 -0.0056364 0.0405791 0.0064382 0.1516323 -0.0327378 0.0515468 -0.0326767 0.0200195 -0.2822015 -0.1564317 0.0267772 0.1309262 0.0837137 -0.0527523 -0.053238 -0.1031948 -0.2100216 -0.1163184 -0.0073478 0.0210763 -0.2589498 -0.1398815 -0.0753255 0.0869137 -0.0165904 -0.1824985 3.0844207 0.7130029 0.3993945 1.6607348 3.7601004 -0.4695503 0.1335308 -0.7103626 0.7338376 0.5587391 0.2866289 -0.0324487 0.4609181 0.9431322 -0.0474329 -0.0791969 -0.087193 0.3673293 -0.1420448 0.1407807 -0.0784966 0.18567 -0.0424972 0.0476689 -0.0096361 0.0174992 0.0215942 0.0108364 -0.1138993 0.0187967 -0.155645 -0.1690062 0.0216453 0.0440785 0.0254992 0.0084551 -0.0583292 0.0423741 -0.0888559 0.0401845 0.0454039 -0.0932662 -0.1149753 -0.0505726 -0.1323154 -0.0041863 -0.0704879 0.0623333 0.0087128 -0.0834062 0.0744136 0.0263529 0.0308042 0.0796429 -0.0102869 -0.1270871 0.0349941 -0.1462609 -0.1706521 0.0335641 0.0531518 0.0483481 -0.0013524 -0.1349239 0.1349025 -0.0534882 0.1661614 -0.0473089 0.0345901 -0.0531323 0.0250591 0.0161723 0.2413674 -0.0168571 -0.0073556 -0.0339198 0.79321 -0.0923543 0.0743022 -0.0982959 0.4315434 0.1673864 0.0119982 -0.0148637 0.0136116 0.0473558 0.0504937 -0.0095449 0.0418105 0.1972492 0.114738 0.0226872 -0.0252586 0.0366208 -0.0170128 0.0674266 -0.0317293 0.0631556 0.190398 0.010186 -0.0969108 0.0703154 -0.1349227 -0.161187 0.0768348 0.0488332 0.031588 0.0470571 -0.1073814 0.1496492 0.0063268 0.1668222 -0.0431973 0.0292323 -0.0452665 0.0592007 0.0388981 -0.0022369 -0.0475012 -0.1046248 -0.036262 0.0619363 -0.0999698 -0.0607986 -0.0972613 -0.1797946 0.0025639 -0.1141791 -0.0089725 -0.11493 0.0012807 0.0306683 -0.0108535 0.0283399 0.19205 -0.0929583 0.0272786 -0.0665379 0.0250176 0.116064 0.0272558 -0.0660608 0.0262432 0.1793047 0.0099643 0.0500813 0.0969842 -0.0769634 -0.0912939 -0.0515593 0.085015 -0.0856218 0.0080627 -0.1221516 -0.0472423 -0.0436887 -0.0011331 0.0395784 0.0223177 -0.055742 0.0121425 0.1098075 0.0674718 -0.0357171 -0.0539916 -0.1156085 -0.0232977 0.0034172 0.01212 0.083817 -0.1160433 0.3344561 0.0334292 -0.022751 0.0591941 0.5543337 -0.0238592 -0.0325102 -0.0305639 0.4106988 389.5150754|42.6440652|329.9347455|29.6821367|-23.154753|202.6049677 0.000000314 -0.000002853 -0.000000442 -0.000005034 -0.000001713 -0.000000710 -0.000001843 0.000000595 -0.000001585 -0.000000502 -0.000003401 0.000001895 -0.000000525 -0.000001110 0.000001133 -0.000000011 -0.000000610 0.000000067 -0.000002175 -0.000001805 0.000000151 -0.000001213 -0.000000127 0.000000994 -0.000000151 0.000000371 0.000000139 0.000000636 -0.000000160 -0.000000741 0.000000325 -0.000000228 0.000001373 -0.000000096 0.000000463 -0.000001883 0.000002010 0.000002440 -0.000001377 -0.000001212 0.000004849 -0.000001245 0.000000069 0.000000810 -0.000000137 0.000000641 0.000001091 -0.000000774 0.000000399 -0.000000600 0.000001588 -0.000000471 0.000000770 -0.000000867 -0.000000067 -0.000000580 -0.000001212 0.000007169 0.000001500 0.000000263 0.000001537 0.000001674 -0.000000601 -0.000000098 -0.000000113 0.000001490 0.000000012 -0.000000135 0.000000982 -0.000000527 0.000000805 0.000001353 -0.000000359 0.000000581 0.000001013 -0.000000098 -0.000000195 0.000001287 -0.000000022 -0.000000316 0.000000418 0.000000027 0.000000051 0.000000093 -0.000001160 0.000000647 0.000000374 0.000000155 -0.000000133 -0.000001596 0.000000356 -0.000000720 0.000001220 0.000000251 -0.000000687 0.000001618 0.000000492 -0.000000818 0.000001082 -0.000000054 0.000000282 -0.000000830 0.000000155 0.000000391 -0.000001504 0.000000126 -0.000000239 -0.000000545 0.000000145 -0.000000296 -0.000000243 0.000000445 -0.000000563 -0.000000396 0.000000354 0.000000085 -0.000001845 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF21 water Redundant internal coordinates found in file. (old form). 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1692.9191912897 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0368498408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.243631 0.000000 6.326028 2.261581 0.000000 2.295715 4.605763 4.172856 0.000000 2.285978 4.338617 5.061434 2.350713 0.000000 4.475904 4.180666 2.701536 2.212221 4.190767 0.000000 4.206856 2.222084 2.337101 2.385895 2.725888 2.415060 0.000000 3.729257 5.285494 6.565943 4.482140 2.491196 6.178034 4.408716 0.000000 2.861262 5.211986 6.312682 3.728591 1.465373 5.631114 3.999502 1.530822 0.000000 2.817362 5.733220 4.809886 1.417902 3.675465 2.243841 3.544196 5.722231 4.965161 0.000000 3.499359 5.887115 6.784053 4.399366 3.088686 6.065568 4.742731 1.531281 2.571382 5.412864 0.000000 4.158850 5.506922 4.077238 2.258499 4.588191 1.388638 3.543260 6.638060 5.985342 1.400752 6.344738 0.000000 3.608521 3.455611 2.776597 1.396288 2.891673 1.351360 1.316970 4.891007 4.323970 2.281856 4.942338 2.255503 0.000000 1.229111 5.029374 5.184637 1.440064 1.336852 3.615727 3.001522 3.359872 2.455089 2.519182 3.398800 3.644999 2.548430 0.000000 2.901711 7.090939 6.189691 2.577458 4.476327 3.564806 4.881231 6.372953 5.557847 1.391907 5.925329 2.423583 3.656466 3.172670 0.000000 5.239841 6.693991 4.987014 3.591327 5.937466 2.519295 4.862611 7.962648 7.310930 2.445062 7.562496 1.387341 3.610998 4.912222 2.852215 0.000000 4.968445 6.465084 7.471605 5.678077 4.485594 7.069737 5.697808 2.543354 3.926520 6.649198 1.529959 7.438789 6.024715 4.843605 7.193680 8.607904 0.000000 4.280028 8.038902 6.810135 3.767461 5.833676 4.109017 5.892741 7.731591 6.951276 2.382214 7.200430 2.742773 4.593187 4.546524 1.397079 2.430593 8.386261 0.000000 5.264144 7.875945 6.313101 4.161422 6.447614 3.716799 5.891419 8.428462 7.711676 2.774748 7.921180 2.371682 4.582158 5.256609 2.444325 1.394261 9.019879 1.400101 0.000000 5.559352 1.353788 1.233744 3.618221 4.015247 2.848262 1.361650 5.422489 5.178734 4.574505 5.786427 4.201096 2.310783 4.361108 5.959808 5.351263 6.523271 6.806867 6.560072 0.000000 7.670391 1.444678 2.655651 5.932489 5.780718 5.142300 3.559196 6.580212 6.604058 6.951038 7.169626 6.523870 4.678938 6.456015 8.333903 7.575429 7.576032 9.174057 8.851033 2.377781 0.000000 4.507654 6.130831 7.573192 5.509391 3.406522 7.258419 5.435008 1.096239 2.134738 6.725771 2.161144 7.695921 5.959378 4.297268 7.283869 9.013788 2.779640 8.655062 9.424928 6.401420 7.361558 0.000000 4.401265 4.448444 5.948977 4.626246 2.726579 6.002282 3.974514 1.096831 2.153135 5.956407 2.162427 6.676903 4.712938 3.758413 6.803367 8.031930 2.767301 8.127729 8.665353 4.780419 5.657238 1.759060 0.000000 3.736904 5.213019 6.554724 4.398286 2.071859 6.159877 4.323016 2.162745 1.091706 5.676702 3.503380 6.623096 4.831846 3.240575 6.320512 7.964695 4.703021 7.703366 8.423654 5.374565 6.536167 2.426002 2.490429 0.000000 2.486007 6.216352 7.130918 3.995027 2.082830 6.095274 4.794100 2.172423 1.089799 5.026767 2.816283 6.214043 4.873008 2.571122 5.346233 7.457771 4.239883 6.735807 7.662333 6.056901 7.629451 2.506070 3.066152 1.761414 0.000000 3.217723 6.808418 7.572857 4.651657 3.442419 6.523968 5.450372 2.155501 2.797865 5.494724 1.096055 6.586923 5.453012 3.504655 5.751321 7.730815 2.163051 7.016880 7.898719 6.603892 8.139285 2.501649 3.062952 3.773024 2.600022 0.000000 3.044791 5.350254 5.948028 3.545531 2.763449 5.078460 3.992820 2.161827 2.809213 4.501074 1.095751 5.344929 4.043977 2.800573 5.106822 6.542586 2.155711 6.332958 6.954942 5.049433 6.645989 3.066161 2.519573 3.816117 3.135366 1.755771 0.000000 3.150988 3.320455 4.190902 2.447584 1.021643 3.793653 1.883342 2.835878 2.146772 3.862600 3.519300 4.487257 2.444459 2.008705 4.903297 5.872420 4.722182 6.180671 6.588127 3.076970 4.761330 3.793569 2.656943 2.470393 2.997622 4.111932 3.091882 0.000000 2.347170 7.531337 6.908461 2.927109 4.314057 4.404285 5.312792 6.030335 5.167546 2.161101 5.578114 3.409571 4.218814 3.008209 1.077696 3.929871 6.904965 2.160493 3.421716 6.516513 8.854551 6.839219 6.616341 5.951654 4.763288 5.227594 4.908882 4.942774 0.000000 6.233819 6.836452 4.882742 4.408343 6.717347 2.845505 5.259062 8.724089 8.129184 3.424364 8.347175 2.154241 4.128671 5.797727 3.934765 1.082678 9.309342 3.422612 2.172430 5.484423 7.535154 9.797199 8.686644 8.740003 8.365357 8.603805 7.299138 6.520764 5.012445 0.000000 5.499023 5.817098 6.939116 5.796986 4.642730 6.914562 5.379991 2.806491 4.239834 6.849512 2.176963 7.468039 5.885418 5.139538 7.573382 8.662466 1.095063 8.744281 9.230811 6.009506 6.803926 3.143293 2.581805 4.899855 4.787501 3.078358 2.516452 4.639504 7.420479 9.263301 0.000000 5.604582 7.193120 8.386833 6.543765 5.086297 8.048989 6.547624 2.805713 4.239390 7.550848 2.178256 8.413846 6.942039 5.564580 8.031931 9.603457 1.094999 9.261566 9.972200 7.376741 8.280586 2.594547 3.120230 4.873477 4.460612 2.526778 3.073880 5.384499 7.643655 10.334961 1.767894 0.000000 5.240498 7.119805 7.870699 5.973835 5.149671 7.278010 6.219470 3.498048 4.744204 6.758925 2.181415 7.519855 6.375966 5.256702 7.191153 8.576559 1.093980 8.278020 8.904880 7.037166 8.203940 3.783319 3.775620 5.620322 4.928202 2.507440 2.498411 5.425452 6.915427 9.271905 1.768464 1.768709 0.000000 4.793077 9.076583 7.892308 4.689351 6.589504 5.190894 6.905676 8.384572 7.586660 3.364398 7.792957 3.826244 5.622299 5.275366 2.140235 3.405095 8.976283 1.083529 2.150968 7.864687 10.236919 9.243938 8.879915 8.352645 7.235240 7.474016 6.995766 7.041859 2.474196 4.312504 9.431254 9.800301 8.807407 0.000000 6.287447 8.819213 7.124561 5.242935 7.530124 4.638858 6.902121 9.494126 8.786526 3.858029 8.940382 3.359525 5.605010 6.332067 3.417162 2.145224 9.999879 2.153443 1.083440 7.483921 9.720512 10.486826 9.733829 9.499103 8.709889 8.890517 7.968504 7.664420 4.305946 2.501611 10.214739 10.960067 9.825568 2.469861 0.000000 8.082762 2.092859 2.657222 6.210599 6.250144 5.206323 3.922901 7.343888 7.177933 7.123161 7.978682 6.577870 4.912404 6.856568 8.502318 7.534002 8.506304 9.255361 8.839856 2.682772 1.090991 8.141847 6.481833 7.048515 8.164619 8.895720 7.413086 5.238119 9.084979 7.405290 7.788676 9.223660 9.132311 10.324039 9.658667 0.000000 8.158487 2.024602 3.712210 6.625879 6.110492 6.085514 4.245472 6.595338 6.723110 7.752068 7.326005 7.449113 5.471187 6.957371 9.114263 8.560619 7.627760 10.038504 9.801960 3.249145 1.087934 7.247633 5.597229 6.532393 7.790200 8.328514 6.951112 5.106522 9.548701 8.573367 6.802316 8.215681 8.342465 11.085066 10.703284 1.787701 0.000000 8.015188 2.092891 2.658554 6.212244 6.285182 5.214055 3.925923 6.961811 7.139526 7.128692 7.347450 6.587147 4.916556 6.834961 8.513079 7.549247 7.605917 9.271173 8.857185 2.684475 1.091006 7.781174 6.030686 7.206192 8.149401 8.345681 6.751579 5.292750 9.094747 7.422945 6.771333 8.373086 8.119609 10.341837 9.678785 1.787585 1.787532 0.000000 5.456418 3.984029 2.069306 3.176364 4.952084 1.013747 2.721648 6.836138 6.377067 3.232390 6.767743 2.165145 2.067533 4.534930 4.508071 2.921606 7.653827 4.892763 4.267268 2.640041 4.693714 7.916337 6.522691 6.832923 6.937525 7.323086 5.779945 4.398890 5.391643 2.865849 7.372151 8.648313 7.867617 5.973309 5.055669 4.653558 5.715979 4.664153 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142745 0.2447364 0.1533576 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413630873941 -989.413630874 1 9.853062656806e+02 -5.693685886711e+03 2.026071882217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT266.300S Wed Mar 16 23:34:34 2022 -19.17160 -19.11724 -19.11041 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08745 -1.05307 -1.02439 -0.95189 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30078 -0.28546 -0.27281 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02594 0.03035 0.03106 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06834 0.07084 0.07380 0.07627 0.07903 0.08153 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13137 0.13313 0.13703 0.14352 0.14676 0.14876 0.15042 0.15523 0.15765 0.15937 0.16023 0.16370 0.16952 0.17154 0.17699 0.17887 0.18044 0.18070 0.18879 0.18969 0.19328 0.19422 0.19758 0.20013 0.20264 0.20666 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23280 0.23688 0.24087 0.24415 0.24773 0.24875 0.25126 0.25537 0.25908 0.26331 0.26460 0.27121 0.27215 0.27580 0.27895 0.28220 0.28717 0.28875 0.29261 0.29479 0.29869 0.30236 0.30710 0.30940 0.31261 0.31514 0.31835 0.32255 0.32376 0.32965 0.33779 0.34191 0.34797 0.35101 0.35577 0.35665 0.36000 0.36163 0.37507 0.38121 0.38555 0.39936 0.40381 0.41307 0.41570 0.42192 0.42963 0.43575 0.44472 0.45025 0.45759 0.46135 0.46360 0.47075 0.47237 0.48412 0.49372 0.50433 0.51159 0.51559 0.51661 0.52544 0.53721 0.54053 0.54491 0.54838 0.55333 0.56678 0.56887 0.57538 0.58381 0.58667 0.59504 0.60405 0.61299 0.61513 0.62157 0.62340 0.62713 0.63923 0.64422 0.64680 0.65289 0.66052 0.66681 0.67707 0.67960 0.68606 0.69343 0.69791 0.70427 0.70648 0.71137 0.71407 0.71809 0.72155 0.72509 0.73429 0.73625 0.74148 0.75207 0.75411 0.76050 0.76321 0.76663 0.78570 0.78874 0.79093 0.80643 0.82129 0.82440 0.83540 0.84473 0.85304 0.86169 0.86797 0.88476 0.89394 0.89787 0.90778 0.91885 0.92103 0.93215 0.93869 0.94454 0.95581 0.97193 0.97670 0.98076 0.99319 1.00538 1.00829 1.01346 1.01958 1.02748 1.03436 1.03747 1.04944 1.05288 1.07429 1.07834 1.08947 1.09234 1.09856 1.10226 1.11949 1.12337 1.13020 1.14531 1.15199 1.15472 1.15887 1.17349 1.18007 1.18565 1.20314 1.20988 1.22329 1.23362 1.25094 1.27582 1.28314 1.29933 1.31092 1.31938 1.33311 1.33660 1.35352 1.36988 1.37686 1.39202 1.40638 1.41950 1.43090 1.44656 1.44839 1.46775 1.47314 1.49756 1.51208 1.51879 1.52922 1.53622 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57167 1.58000 1.59750 1.60650 1.61029 1.61782 1.62857 1.63440 1.64723 1.65435 1.65843 1.66858 1.67998 1.68791 1.69255 1.69602 1.70502 1.71455 1.72264 1.73089 1.74056 1.74682 1.75126 1.75546 1.76131 1.76941 1.78318 1.80705 1.81719 1.82695 1.83449 1.84773 1.86355 1.86950 1.87422 1.87990 1.88842 1.89482 1.90335 1.91249 1.91828 1.92514 1.93083 1.93771 1.95854 1.97895 1.99744 2.00535 2.01363 2.02899 2.04307 2.05553 2.06236 2.08327 2.09983 2.11195 2.11762 2.12902 2.13871 2.14497 2.17446 2.18419 2.19843 2.20839 2.21023 2.21834 2.22851 2.24786 2.27067 2.29527 2.30255 2.31822 2.33063 2.34025 2.37664 2.39073 2.39732 2.41737 2.42524 2.43868 2.44245 2.45437 2.47246 2.48292 2.48730 2.50334 2.52076 2.52510 2.53822 2.54057 2.54686 2.54836 2.56114 2.57021 2.58965 2.59255 2.61082 2.62270 2.63533 2.63847 2.65572 2.65860 2.67353 2.67907 2.69946 2.70541 2.71468 2.72315 2.72744 2.73472 2.74322 2.75291 2.76141 2.77099 2.77925 2.78600 2.80632 2.81141 2.81677 2.82009 2.82763 2.83482 2.84758 2.85280 2.86702 2.87169 2.87752 2.88785 2.89418 2.91303 2.91964 2.92547 2.94361 2.95465 2.96671 2.97992 2.98545 2.99551 3.01179 3.02539 3.04442 3.04869 3.07574 3.09331 3.11826 3.12286 3.20639 3.21202 3.23957 3.25626 3.30145 3.31825 3.34474 3.34797 3.35873 3.39195 3.41427 3.43766 3.46631 3.48250 3.52798 3.54927 3.56989 3.59690 3.63024 3.64107 3.66470 3.71030 3.74655 3.78642 3.79742 3.81879 3.82149 3.83105 3.85501 3.86689 3.88276 3.89703 3.91052 3.91781 3.94571 3.96899 4.00854 4.03740 4.04038 4.06153 4.10543 4.11712 4.12598 4.21779 4.22303 4.35864 4.45944 4.70456 4.77922 4.83825 4.87914 4.95431 4.97521 5.04048 5.09254 5.09932 5.17600 5.25857 5.32274 5.34406 5.42856 5.70051 5.81944 5.88126 23.62016 23.81577 23.85515 23.87686 23.88741 23.91076 23.91893 23.93926 23.95305 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64373 35.69823 35.72780 49.91901 50.00084 50.03911 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460474 -0.164739 -0.424817 -0.120058 -0.208549 -0.279737 -0.598853 -0.195752 -0.161884 0.948543 -0.124159 0.376436 0.374430 -0.033073 -0.521942 -0.682380 -0.623764 -0.487164 -0.226332 0.277407 -0.135994 0.160052 0.162258 0.179283 0.181337 0.154239 0.153952 0.397042 0.178940 0.167922 0.144831 0.145786 0.146331 0.170738 0.171990 0.176356 0.183244 0.176662 0.421892 0.00000 0.3509 2.5832 0.4042 2.6380 -99.4934 -127.8741 -126.4075 0.5006 5.9466 -0.0723 18.4315 -9.9491 -8.4825 0.5006 5.9466 -0.0723 39.7762 76.6050 -9.0562 -42.9738 16.5486 6.9268 -17.2072 12.4732 -3.8019 -2.4062 -4759.8454 -3668.1407 -688.9631 -71.4548 171.7531 -266.9053 -34.5014 19.2919 20.6461 -1251.8728 -1031.7186 -750.9686 67.4839 16.6629 8.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF21water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136309 RMSD=3.436e-09 Dipole=-0.0129994,1.0273683,-0.1468025 Quadrupole=13.3186397,-6.978688,-6.3399517,-2.9774071,4.3101627,-0.4882862 PG=C01 [X(C14H18N4O3)] 0 -0.4053069095 -2.6221193664 0.7162923544 0 2.5436169187 2.8625320873 0.2631128971 0 0.4854839217 3.5440798106 -0.3805714283 0 -0.7305182755 -0.3746898606 0.3792404512 0 1.3194744794 -1.1966397569 1.1840867014 0 -1.4115772472 1.6231547255 -0.283101516 0 0.9161986723 1.3499686176 0.2994297057 0 3.2778756083 -2.3711805717 0.1885092053 0 2.3456498571 -2.2215460729 1.3934912048 0 -2.1187754781 -0.4702699422 0.1071138891 0 2.5855401157 -2.8683172614 -1.0836336455 0 -2.5312862016 0.8022259537 -0.3084519143 0 -0.3233828919 0.9378529116 0.1320727111 0 0.0856518448 -1.4964075683 0.7657621069 0 -3.0368702132 -1.5119504857 0.2041152919 0 -3.8457019393 1.0866503168 -0.649228233 0 3.5552166905 -3.0035900994 -2.2593045181 0 -4.3624689266 -1.2325396041 -0.1372764386 0 -4.7633933711 0.040848828 -0.5592055705 0 1.2286210473 2.6464975246 0.0246671925 0 3.0269437241 4.2020865284 0.0200404794 0 4.0732403481 -3.0707808391 0.4708120903 0 3.7623656536 -1.4070741357 -0.0084869804 0 2.9197756836 -1.9316209944 2.2756163802 0 1.847096206 -3.1642669395 1.6179515819 0 2.1113671484 -3.8352960027 -0.8800462334 0 1.7793289512 -2.1786985305 -1.357712974 0 1.6221271286 -0.2317015037 1.0389985574 0 -2.7415673805 -2.4963340014 0.5284813211 0 -4.1355980455 2.080220452 -0.9669880413 0 4.0181859177 -2.0404152171 -2.4982963269 0 4.3591124254 -3.7100048789 -2.0274565505 0 3.0447884479 -3.3610833317 -3.1584455475 0 -5.0956078829 -2.0276966655 -0.0719513242 0 -5.8005496314 0.2191915167 -0.8167754014 0 2.5083579982 4.9170112042 0.6605193264 0 4.0860491641 4.1739810846 0.2672371929 0 2.8909963023 4.472570747 -1.0281248469 0 -1.3536021685 2.6063140043 -0.5233508982 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF21 water Redundant internal coordinates found in file. (old form). 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1692.9191912897 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0368498408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.243631 0.000000 6.326028 2.261581 0.000000 2.295715 4.605763 4.172856 0.000000 2.285978 4.338617 5.061434 2.350713 0.000000 4.475904 4.180666 2.701536 2.212221 4.190767 0.000000 4.206856 2.222084 2.337101 2.385895 2.725888 2.415060 0.000000 3.729257 5.285494 6.565943 4.482140 2.491196 6.178034 4.408716 0.000000 2.861262 5.211986 6.312682 3.728591 1.465373 5.631114 3.999502 1.530822 0.000000 2.817362 5.733220 4.809886 1.417902 3.675465 2.243841 3.544196 5.722231 4.965161 0.000000 3.499359 5.887115 6.784053 4.399366 3.088686 6.065568 4.742731 1.531281 2.571382 5.412864 0.000000 4.158850 5.506922 4.077238 2.258499 4.588191 1.388638 3.543260 6.638060 5.985342 1.400752 6.344738 0.000000 3.608521 3.455611 2.776597 1.396288 2.891673 1.351360 1.316970 4.891007 4.323970 2.281856 4.942338 2.255503 0.000000 1.229111 5.029374 5.184637 1.440064 1.336852 3.615727 3.001522 3.359872 2.455089 2.519182 3.398800 3.644999 2.548430 0.000000 2.901711 7.090939 6.189691 2.577458 4.476327 3.564806 4.881231 6.372953 5.557847 1.391907 5.925329 2.423583 3.656466 3.172670 0.000000 5.239841 6.693991 4.987014 3.591327 5.937466 2.519295 4.862611 7.962648 7.310930 2.445062 7.562496 1.387341 3.610998 4.912222 2.852215 0.000000 4.968445 6.465084 7.471605 5.678077 4.485594 7.069737 5.697808 2.543354 3.926520 6.649198 1.529959 7.438789 6.024715 4.843605 7.193680 8.607904 0.000000 4.280028 8.038902 6.810135 3.767461 5.833676 4.109017 5.892741 7.731591 6.951276 2.382214 7.200430 2.742773 4.593187 4.546524 1.397079 2.430593 8.386261 0.000000 5.264144 7.875945 6.313101 4.161422 6.447614 3.716799 5.891419 8.428462 7.711676 2.774748 7.921180 2.371682 4.582158 5.256609 2.444325 1.394261 9.019879 1.400101 0.000000 5.559352 1.353788 1.233744 3.618221 4.015247 2.848262 1.361650 5.422489 5.178734 4.574505 5.786427 4.201096 2.310783 4.361108 5.959808 5.351263 6.523271 6.806867 6.560072 0.000000 7.670391 1.444678 2.655651 5.932489 5.780718 5.142300 3.559196 6.580212 6.604058 6.951038 7.169626 6.523870 4.678938 6.456015 8.333903 7.575429 7.576032 9.174057 8.851033 2.377781 0.000000 4.507654 6.130831 7.573192 5.509391 3.406522 7.258419 5.435008 1.096239 2.134738 6.725771 2.161144 7.695921 5.959378 4.297268 7.283869 9.013788 2.779640 8.655062 9.424928 6.401420 7.361558 0.000000 4.401265 4.448444 5.948977 4.626246 2.726579 6.002282 3.974514 1.096831 2.153135 5.956407 2.162427 6.676903 4.712938 3.758413 6.803367 8.031930 2.767301 8.127729 8.665353 4.780419 5.657238 1.759060 0.000000 3.736904 5.213019 6.554724 4.398286 2.071859 6.159877 4.323016 2.162745 1.091706 5.676702 3.503380 6.623096 4.831846 3.240575 6.320512 7.964695 4.703021 7.703366 8.423654 5.374565 6.536167 2.426002 2.490429 0.000000 2.486007 6.216352 7.130918 3.995027 2.082830 6.095274 4.794100 2.172423 1.089799 5.026767 2.816283 6.214043 4.873008 2.571122 5.346233 7.457771 4.239883 6.735807 7.662333 6.056901 7.629451 2.506070 3.066152 1.761414 0.000000 3.217723 6.808418 7.572857 4.651657 3.442419 6.523968 5.450372 2.155501 2.797865 5.494724 1.096055 6.586923 5.453012 3.504655 5.751321 7.730815 2.163051 7.016880 7.898719 6.603892 8.139285 2.501649 3.062952 3.773024 2.600022 0.000000 3.044791 5.350254 5.948028 3.545531 2.763449 5.078460 3.992820 2.161827 2.809213 4.501074 1.095751 5.344929 4.043977 2.800573 5.106822 6.542586 2.155711 6.332958 6.954942 5.049433 6.645989 3.066161 2.519573 3.816117 3.135366 1.755771 0.000000 3.150988 3.320455 4.190902 2.447584 1.021643 3.793653 1.883342 2.835878 2.146772 3.862600 3.519300 4.487257 2.444459 2.008705 4.903297 5.872420 4.722182 6.180671 6.588127 3.076970 4.761330 3.793569 2.656943 2.470393 2.997622 4.111932 3.091882 0.000000 2.347170 7.531337 6.908461 2.927109 4.314057 4.404285 5.312792 6.030335 5.167546 2.161101 5.578114 3.409571 4.218814 3.008209 1.077696 3.929871 6.904965 2.160493 3.421716 6.516513 8.854551 6.839219 6.616341 5.951654 4.763288 5.227594 4.908882 4.942774 0.000000 6.233819 6.836452 4.882742 4.408343 6.717347 2.845505 5.259062 8.724089 8.129184 3.424364 8.347175 2.154241 4.128671 5.797727 3.934765 1.082678 9.309342 3.422612 2.172430 5.484423 7.535154 9.797199 8.686644 8.740003 8.365357 8.603805 7.299138 6.520764 5.012445 0.000000 5.499023 5.817098 6.939116 5.796986 4.642730 6.914562 5.379991 2.806491 4.239834 6.849512 2.176963 7.468039 5.885418 5.139538 7.573382 8.662466 1.095063 8.744281 9.230811 6.009506 6.803926 3.143293 2.581805 4.899855 4.787501 3.078358 2.516452 4.639504 7.420479 9.263301 0.000000 5.604582 7.193120 8.386833 6.543765 5.086297 8.048989 6.547624 2.805713 4.239390 7.550848 2.178256 8.413846 6.942039 5.564580 8.031931 9.603457 1.094999 9.261566 9.972200 7.376741 8.280586 2.594547 3.120230 4.873477 4.460612 2.526778 3.073880 5.384499 7.643655 10.334961 1.767894 0.000000 5.240498 7.119805 7.870699 5.973835 5.149671 7.278010 6.219470 3.498048 4.744204 6.758925 2.181415 7.519855 6.375966 5.256702 7.191153 8.576559 1.093980 8.278020 8.904880 7.037166 8.203940 3.783319 3.775620 5.620322 4.928202 2.507440 2.498411 5.425452 6.915427 9.271905 1.768464 1.768709 0.000000 4.793077 9.076583 7.892308 4.689351 6.589504 5.190894 6.905676 8.384572 7.586660 3.364398 7.792957 3.826244 5.622299 5.275366 2.140235 3.405095 8.976283 1.083529 2.150968 7.864687 10.236919 9.243938 8.879915 8.352645 7.235240 7.474016 6.995766 7.041859 2.474196 4.312504 9.431254 9.800301 8.807407 0.000000 6.287447 8.819213 7.124561 5.242935 7.530124 4.638858 6.902121 9.494126 8.786526 3.858029 8.940382 3.359525 5.605010 6.332067 3.417162 2.145224 9.999879 2.153443 1.083440 7.483921 9.720512 10.486826 9.733829 9.499103 8.709889 8.890517 7.968504 7.664420 4.305946 2.501611 10.214739 10.960067 9.825568 2.469861 0.000000 8.082762 2.092859 2.657222 6.210599 6.250144 5.206323 3.922901 7.343888 7.177933 7.123161 7.978682 6.577870 4.912404 6.856568 8.502318 7.534002 8.506304 9.255361 8.839856 2.682772 1.090991 8.141847 6.481833 7.048515 8.164619 8.895720 7.413086 5.238119 9.084979 7.405290 7.788676 9.223660 9.132311 10.324039 9.658667 0.000000 8.158487 2.024602 3.712210 6.625879 6.110492 6.085514 4.245472 6.595338 6.723110 7.752068 7.326005 7.449113 5.471187 6.957371 9.114263 8.560619 7.627760 10.038504 9.801960 3.249145 1.087934 7.247633 5.597229 6.532393 7.790200 8.328514 6.951112 5.106522 9.548701 8.573367 6.802316 8.215681 8.342465 11.085066 10.703284 1.787701 0.000000 8.015188 2.092891 2.658554 6.212244 6.285182 5.214055 3.925923 6.961811 7.139526 7.128692 7.347450 6.587147 4.916556 6.834961 8.513079 7.549247 7.605917 9.271173 8.857185 2.684475 1.091006 7.781174 6.030686 7.206192 8.149401 8.345681 6.751579 5.292750 9.094747 7.422945 6.771333 8.373086 8.119609 10.341837 9.678785 1.787585 1.787532 0.000000 5.456418 3.984029 2.069306 3.176364 4.952084 1.013747 2.721648 6.836138 6.377067 3.232390 6.767743 2.165145 2.067533 4.534930 4.508071 2.921606 7.653827 4.892763 4.267268 2.640041 4.693714 7.916337 6.522691 6.832923 6.937525 7.323086 5.779945 4.398890 5.391643 2.865849 7.372151 8.648313 7.867617 5.973309 5.055669 4.653558 5.715979 4.664153 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142745 0.2447364 0.1533576 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413630873941 -989.413630874 1 9.853062656806e+02 -5.693685886711e+03 2.026071882217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. 1 Singlet-A 4.4420 279.12 0.4966 0.000 77 78 0.69155 -989.250391706 2 Singlet-A 4.8514 255.56 0.0133 0.000 76 78 0.49525 77 79 -0.47550 3 Singlet-A 5.0974 243.23 0.1768 0.000 74 78 -0.23965 75 78 0.20738 76 78 0.41375 76 80 -0.16236 77 79 0.39921 77 80 0.17157 4 Singlet-A 5.1982 238.52 0.0484 0.000 74 78 0.57625 74 80 -0.10689 75 78 -0.21943 76 78 0.20912 77 79 0.17878 77 80 0.11122 5 Singlet-A 5.5086 225.08 0.0111 0.000 74 78 0.27859 75 78 0.61512 76 79 0.12318 6 Singlet-A 5.5556 223.17 0.2938 0.000 76 79 0.43530 77 79 -0.17957 77 80 0.49521 7 Singlet-A 5.6379 219.91 0.0055 0.000 77 81 0.68337 8 Singlet-A 5.8787 210.91 0.0048 0.000 73 78 0.58970 73 79 -0.23424 75 79 -0.15342 76 79 -0.14875 77 80 0.10293 9 Singlet-A 5.9898 206.99 0.3484 0.000 72 78 0.18126 73 78 0.21226 75 78 -0.12037 75 79 0.10485 76 78 0.11441 76 79 0.44020 77 80 -0.39315 10 Singlet-A 6.0821 203.85 0.0098 0.000 77 82 0.68254 77 85 0.12147 PT13699.400S Thu Mar 17 00:03:10 2022 -19.17160 -19.11724 -19.11041 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08745 -1.05307 -1.02439 -0.95189 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30078 -0.28546 -0.27281 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02594 0.03035 0.03106 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06834 0.07084 0.07380 0.07627 0.07903 0.08153 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13137 0.13313 0.13703 0.14352 0.14676 0.14876 0.15042 0.15523 0.15765 0.15937 0.16023 0.16370 0.16952 0.17154 0.17699 0.17887 0.18044 0.18070 0.18879 0.18969 0.19328 0.19422 0.19758 0.20013 0.20264 0.20666 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23280 0.23688 0.24087 0.24415 0.24773 0.24875 0.25126 0.25537 0.25908 0.26331 0.26460 0.27121 0.27215 0.27580 0.27895 0.28220 0.28717 0.28875 0.29261 0.29479 0.29869 0.30236 0.30710 0.30940 0.31261 0.31514 0.31835 0.32255 0.32376 0.32965 0.33779 0.34191 0.34797 0.35101 0.35577 0.35665 0.36000 0.36163 0.37507 0.38121 0.38555 0.39936 0.40381 0.41307 0.41570 0.42192 0.42963 0.43575 0.44472 0.45025 0.45759 0.46135 0.46360 0.47075 0.47237 0.48412 0.49372 0.50433 0.51159 0.51559 0.51661 0.52544 0.53721 0.54053 0.54491 0.54838 0.55333 0.56678 0.56887 0.57538 0.58381 0.58667 0.59504 0.60405 0.61299 0.61513 0.62157 0.62340 0.62713 0.63923 0.64422 0.64680 0.65289 0.66052 0.66681 0.67707 0.67960 0.68606 0.69343 0.69791 0.70427 0.70648 0.71137 0.71407 0.71809 0.72155 0.72509 0.73429 0.73625 0.74148 0.75207 0.75411 0.76050 0.76321 0.76663 0.78570 0.78874 0.79093 0.80643 0.82129 0.82440 0.83540 0.84473 0.85304 0.86169 0.86797 0.88476 0.89394 0.89787 0.90778 0.91885 0.92103 0.93215 0.93869 0.94454 0.95581 0.97193 0.97670 0.98076 0.99319 1.00538 1.00829 1.01346 1.01958 1.02748 1.03436 1.03747 1.04944 1.05288 1.07429 1.07834 1.08947 1.09234 1.09856 1.10226 1.11949 1.12337 1.13020 1.14531 1.15199 1.15472 1.15887 1.17349 1.18007 1.18565 1.20314 1.20988 1.22329 1.23362 1.25094 1.27582 1.28314 1.29933 1.31092 1.31938 1.33311 1.33660 1.35352 1.36988 1.37686 1.39202 1.40638 1.41950 1.43090 1.44656 1.44839 1.46775 1.47314 1.49756 1.51208 1.51879 1.52922 1.53622 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57167 1.58000 1.59750 1.60650 1.61029 1.61782 1.62857 1.63440 1.64723 1.65435 1.65843 1.66858 1.67998 1.68791 1.69255 1.69602 1.70502 1.71455 1.72264 1.73089 1.74056 1.74682 1.75126 1.75546 1.76131 1.76941 1.78318 1.80705 1.81719 1.82695 1.83449 1.84773 1.86355 1.86950 1.87422 1.87990 1.88842 1.89482 1.90335 1.91249 1.91828 1.92514 1.93083 1.93771 1.95854 1.97895 1.99744 2.00535 2.01363 2.02899 2.04307 2.05553 2.06236 2.08327 2.09983 2.11195 2.11762 2.12902 2.13871 2.14497 2.17446 2.18419 2.19843 2.20839 2.21023 2.21834 2.22851 2.24786 2.27067 2.29527 2.30255 2.31822 2.33063 2.34025 2.37664 2.39073 2.39732 2.41737 2.42524 2.43868 2.44245 2.45437 2.47246 2.48292 2.48730 2.50334 2.52076 2.52510 2.53822 2.54057 2.54686 2.54836 2.56114 2.57021 2.58965 2.59255 2.61082 2.62270 2.63533 2.63847 2.65572 2.65860 2.67353 2.67907 2.69946 2.70541 2.71468 2.72315 2.72744 2.73472 2.74322 2.75291 2.76141 2.77099 2.77925 2.78600 2.80632 2.81141 2.81677 2.82009 2.82763 2.83482 2.84758 2.85280 2.86702 2.87169 2.87752 2.88785 2.89418 2.91303 2.91964 2.92547 2.94361 2.95465 2.96671 2.97992 2.98545 2.99551 3.01179 3.02539 3.04442 3.04869 3.07574 3.09331 3.11826 3.12286 3.20639 3.21202 3.23957 3.25626 3.30145 3.31825 3.34474 3.34797 3.35873 3.39195 3.41427 3.43766 3.46631 3.48250 3.52798 3.54927 3.56989 3.59690 3.63024 3.64107 3.66470 3.71030 3.74655 3.78642 3.79742 3.81879 3.82149 3.83105 3.85501 3.86689 3.88276 3.89703 3.91052 3.91781 3.94571 3.96899 4.00854 4.03740 4.04038 4.06153 4.10543 4.11712 4.12598 4.21779 4.22303 4.35864 4.45944 4.70456 4.77922 4.83825 4.87914 4.95431 4.97521 5.04048 5.09254 5.09932 5.17600 5.25857 5.32274 5.34406 5.42856 5.70051 5.81944 5.88126 23.62016 23.81577 23.85515 23.87686 23.88741 23.91076 23.91893 23.93926 23.95305 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64373 35.69823 35.72780 49.91901 50.00084 50.03911 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460474 -0.164739 -0.424817 -0.120058 -0.208549 -0.279737 -0.598853 -0.195752 -0.161884 0.948543 -0.124159 0.376436 0.374430 -0.033073 -0.521942 -0.682380 -0.623764 -0.487164 -0.226332 0.277407 -0.135994 0.160052 0.162258 0.179283 0.181337 0.154239 0.153952 0.397042 0.178940 0.167922 0.144831 0.145786 0.146331 0.170738 0.171990 0.176356 0.183244 0.176662 0.421892 -0.00000 0.3509 2.5832 0.4042 2.6380 -99.4934 -127.8741 -126.4075 0.5006 5.9466 -0.0723 18.4315 -9.9491 -8.4825 0.5006 5.9466 -0.0723 39.7762 76.6050 -9.0562 -42.9738 16.5486 6.9268 -17.2072 12.4732 -3.8019 -2.4062 -4759.8454 -3668.1407 -688.9631 -71.4548 171.7531 -266.9053 -34.5014 19.2919 20.6461 -1251.8728 -1031.7186 -750.9686 67.4839 16.6629 8.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136309 RMSD=2.427e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4053069095 -2.6221193664 0.7162923544 0 2.5436169187 2.8625320873 0.2631128971 0 0.4854839217 3.5440798106 -0.3805714283 0 -0.7305182755 -0.3746898606 0.3792404512 0 1.3194744794 -1.1966397569 1.1840867014 0 -1.4115772472 1.6231547255 -0.283101516 0 0.9161986723 1.3499686176 0.2994297057 0 3.2778756083 -2.3711805717 0.1885092053 0 2.3456498571 -2.2215460729 1.3934912048 0 -2.1187754781 -0.4702699422 0.1071138891 0 2.5855401157 -2.8683172614 -1.0836336455 0 -2.5312862016 0.8022259537 -0.3084519143 0 -0.3233828919 0.9378529116 0.1320727111 0 0.0856518448 -1.4964075683 0.7657621069 0 -3.0368702132 -1.5119504857 0.2041152919 0 -3.8457019393 1.0866503168 -0.649228233 0 3.5552166905 -3.0035900994 -2.2593045181 0 -4.3624689266 -1.2325396041 -0.1372764386 0 -4.7633933711 0.040848828 -0.5592055705 0 1.2286210473 2.6464975246 0.0246671925 0 3.0269437241 4.2020865284 0.0200404794 0 4.0732403481 -3.0707808391 0.4708120903 0 3.7623656536 -1.4070741357 -0.0084869804 0 2.9197756836 -1.9316209944 2.2756163802 0 1.847096206 -3.1642669395 1.6179515819 0 2.1113671484 -3.8352960027 -0.8800462334 0 1.7793289512 -2.1786985305 -1.357712974 0 1.6221271286 -0.2317015037 1.0389985574 0 -2.7415673805 -2.4963340014 0.5284813211 0 -4.1355980455 2.080220452 -0.9669880413 0 4.0181859177 -2.0404152171 -2.4982963269 0 4.3591124254 -3.7100048789 -2.0274565505 0 3.0447884479 -3.3610833317 -3.1584455475 0 -5.0956078829 -2.0276966655 -0.0719513242 0 -5.8005496314 0.2191915167 -0.8167754014 0 2.5083579982 4.9170112042 0.6605193264 0 4.0860491641 4.1739810846 0.2672371929 0 2.8909963023 4.472570747 -1.0281248469 0 -1.3536021685 2.6063140043 -0.5233508982 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF21 water Redundant internal coordinates found in file. (old form). 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1692.9191912897 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0368498408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.243631 0.000000 6.326028 2.261581 0.000000 2.295715 4.605763 4.172856 0.000000 2.285978 4.338617 5.061434 2.350713 0.000000 4.475904 4.180666 2.701536 2.212221 4.190767 0.000000 4.206856 2.222084 2.337101 2.385895 2.725888 2.415060 0.000000 3.729257 5.285494 6.565943 4.482140 2.491196 6.178034 4.408716 0.000000 2.861262 5.211986 6.312682 3.728591 1.465373 5.631114 3.999502 1.530822 0.000000 2.817362 5.733220 4.809886 1.417902 3.675465 2.243841 3.544196 5.722231 4.965161 0.000000 3.499359 5.887115 6.784053 4.399366 3.088686 6.065568 4.742731 1.531281 2.571382 5.412864 0.000000 4.158850 5.506922 4.077238 2.258499 4.588191 1.388638 3.543260 6.638060 5.985342 1.400752 6.344738 0.000000 3.608521 3.455611 2.776597 1.396288 2.891673 1.351360 1.316970 4.891007 4.323970 2.281856 4.942338 2.255503 0.000000 1.229111 5.029374 5.184637 1.440064 1.336852 3.615727 3.001522 3.359872 2.455089 2.519182 3.398800 3.644999 2.548430 0.000000 2.901711 7.090939 6.189691 2.577458 4.476327 3.564806 4.881231 6.372953 5.557847 1.391907 5.925329 2.423583 3.656466 3.172670 0.000000 5.239841 6.693991 4.987014 3.591327 5.937466 2.519295 4.862611 7.962648 7.310930 2.445062 7.562496 1.387341 3.610998 4.912222 2.852215 0.000000 4.968445 6.465084 7.471605 5.678077 4.485594 7.069737 5.697808 2.543354 3.926520 6.649198 1.529959 7.438789 6.024715 4.843605 7.193680 8.607904 0.000000 4.280028 8.038902 6.810135 3.767461 5.833676 4.109017 5.892741 7.731591 6.951276 2.382214 7.200430 2.742773 4.593187 4.546524 1.397079 2.430593 8.386261 0.000000 5.264144 7.875945 6.313101 4.161422 6.447614 3.716799 5.891419 8.428462 7.711676 2.774748 7.921180 2.371682 4.582158 5.256609 2.444325 1.394261 9.019879 1.400101 0.000000 5.559352 1.353788 1.233744 3.618221 4.015247 2.848262 1.361650 5.422489 5.178734 4.574505 5.786427 4.201096 2.310783 4.361108 5.959808 5.351263 6.523271 6.806867 6.560072 0.000000 7.670391 1.444678 2.655651 5.932489 5.780718 5.142300 3.559196 6.580212 6.604058 6.951038 7.169626 6.523870 4.678938 6.456015 8.333903 7.575429 7.576032 9.174057 8.851033 2.377781 0.000000 4.507654 6.130831 7.573192 5.509391 3.406522 7.258419 5.435008 1.096239 2.134738 6.725771 2.161144 7.695921 5.959378 4.297268 7.283869 9.013788 2.779640 8.655062 9.424928 6.401420 7.361558 0.000000 4.401265 4.448444 5.948977 4.626246 2.726579 6.002282 3.974514 1.096831 2.153135 5.956407 2.162427 6.676903 4.712938 3.758413 6.803367 8.031930 2.767301 8.127729 8.665353 4.780419 5.657238 1.759060 0.000000 3.736904 5.213019 6.554724 4.398286 2.071859 6.159877 4.323016 2.162745 1.091706 5.676702 3.503380 6.623096 4.831846 3.240575 6.320512 7.964695 4.703021 7.703366 8.423654 5.374565 6.536167 2.426002 2.490429 0.000000 2.486007 6.216352 7.130918 3.995027 2.082830 6.095274 4.794100 2.172423 1.089799 5.026767 2.816283 6.214043 4.873008 2.571122 5.346233 7.457771 4.239883 6.735807 7.662333 6.056901 7.629451 2.506070 3.066152 1.761414 0.000000 3.217723 6.808418 7.572857 4.651657 3.442419 6.523968 5.450372 2.155501 2.797865 5.494724 1.096055 6.586923 5.453012 3.504655 5.751321 7.730815 2.163051 7.016880 7.898719 6.603892 8.139285 2.501649 3.062952 3.773024 2.600022 0.000000 3.044791 5.350254 5.948028 3.545531 2.763449 5.078460 3.992820 2.161827 2.809213 4.501074 1.095751 5.344929 4.043977 2.800573 5.106822 6.542586 2.155711 6.332958 6.954942 5.049433 6.645989 3.066161 2.519573 3.816117 3.135366 1.755771 0.000000 3.150988 3.320455 4.190902 2.447584 1.021643 3.793653 1.883342 2.835878 2.146772 3.862600 3.519300 4.487257 2.444459 2.008705 4.903297 5.872420 4.722182 6.180671 6.588127 3.076970 4.761330 3.793569 2.656943 2.470393 2.997622 4.111932 3.091882 0.000000 2.347170 7.531337 6.908461 2.927109 4.314057 4.404285 5.312792 6.030335 5.167546 2.161101 5.578114 3.409571 4.218814 3.008209 1.077696 3.929871 6.904965 2.160493 3.421716 6.516513 8.854551 6.839219 6.616341 5.951654 4.763288 5.227594 4.908882 4.942774 0.000000 6.233819 6.836452 4.882742 4.408343 6.717347 2.845505 5.259062 8.724089 8.129184 3.424364 8.347175 2.154241 4.128671 5.797727 3.934765 1.082678 9.309342 3.422612 2.172430 5.484423 7.535154 9.797199 8.686644 8.740003 8.365357 8.603805 7.299138 6.520764 5.012445 0.000000 5.499023 5.817098 6.939116 5.796986 4.642730 6.914562 5.379991 2.806491 4.239834 6.849512 2.176963 7.468039 5.885418 5.139538 7.573382 8.662466 1.095063 8.744281 9.230811 6.009506 6.803926 3.143293 2.581805 4.899855 4.787501 3.078358 2.516452 4.639504 7.420479 9.263301 0.000000 5.604582 7.193120 8.386833 6.543765 5.086297 8.048989 6.547624 2.805713 4.239390 7.550848 2.178256 8.413846 6.942039 5.564580 8.031931 9.603457 1.094999 9.261566 9.972200 7.376741 8.280586 2.594547 3.120230 4.873477 4.460612 2.526778 3.073880 5.384499 7.643655 10.334961 1.767894 0.000000 5.240498 7.119805 7.870699 5.973835 5.149671 7.278010 6.219470 3.498048 4.744204 6.758925 2.181415 7.519855 6.375966 5.256702 7.191153 8.576559 1.093980 8.278020 8.904880 7.037166 8.203940 3.783319 3.775620 5.620322 4.928202 2.507440 2.498411 5.425452 6.915427 9.271905 1.768464 1.768709 0.000000 4.793077 9.076583 7.892308 4.689351 6.589504 5.190894 6.905676 8.384572 7.586660 3.364398 7.792957 3.826244 5.622299 5.275366 2.140235 3.405095 8.976283 1.083529 2.150968 7.864687 10.236919 9.243938 8.879915 8.352645 7.235240 7.474016 6.995766 7.041859 2.474196 4.312504 9.431254 9.800301 8.807407 0.000000 6.287447 8.819213 7.124561 5.242935 7.530124 4.638858 6.902121 9.494126 8.786526 3.858029 8.940382 3.359525 5.605010 6.332067 3.417162 2.145224 9.999879 2.153443 1.083440 7.483921 9.720512 10.486826 9.733829 9.499103 8.709889 8.890517 7.968504 7.664420 4.305946 2.501611 10.214739 10.960067 9.825568 2.469861 0.000000 8.082762 2.092859 2.657222 6.210599 6.250144 5.206323 3.922901 7.343888 7.177933 7.123161 7.978682 6.577870 4.912404 6.856568 8.502318 7.534002 8.506304 9.255361 8.839856 2.682772 1.090991 8.141847 6.481833 7.048515 8.164619 8.895720 7.413086 5.238119 9.084979 7.405290 7.788676 9.223660 9.132311 10.324039 9.658667 0.000000 8.158487 2.024602 3.712210 6.625879 6.110492 6.085514 4.245472 6.595338 6.723110 7.752068 7.326005 7.449113 5.471187 6.957371 9.114263 8.560619 7.627760 10.038504 9.801960 3.249145 1.087934 7.247633 5.597229 6.532393 7.790200 8.328514 6.951112 5.106522 9.548701 8.573367 6.802316 8.215681 8.342465 11.085066 10.703284 1.787701 0.000000 8.015188 2.092891 2.658554 6.212244 6.285182 5.214055 3.925923 6.961811 7.139526 7.128692 7.347450 6.587147 4.916556 6.834961 8.513079 7.549247 7.605917 9.271173 8.857185 2.684475 1.091006 7.781174 6.030686 7.206192 8.149401 8.345681 6.751579 5.292750 9.094747 7.422945 6.771333 8.373086 8.119609 10.341837 9.678785 1.787585 1.787532 0.000000 5.456418 3.984029 2.069306 3.176364 4.952084 1.013747 2.721648 6.836138 6.377067 3.232390 6.767743 2.165145 2.067533 4.534930 4.508071 2.921606 7.653827 4.892763 4.267268 2.640041 4.693714 7.916337 6.522691 6.832923 6.937525 7.323086 5.779945 4.398890 5.391643 2.865849 7.372151 8.648313 7.867617 5.973309 5.055669 4.653558 5.715979 4.664153 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142745 0.2447364 0.1533576 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. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.07D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 9.02D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418855216029 -989.481628035049 -0.062772819020 -989.481677580246 -0.000049545197 -989.481930530498 -0.000252950252 -989.481952083041 -0.000021552542 -989.481955994198 -0.000003911157 -989.481956242966 -0.000000248768 -989.481956259979 -0.000000017013 -989.481956262740 -0.000000002761 -989.481956262732 0.000000000008 -989.481956262828 -0.000000000095 -989.481956263 11 9.850085770945e+02 -5.693771922206e+03 2.026387280909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT10927.400S Thu Mar 17 00:25:59 2022 -19.17067 -19.11492 -19.10886 -14.39725 -14.37856 -14.34019 -14.31378 -10.32793 -10.32375 -10.31662 -10.23188 -10.22995 -10.21472 -10.19965 -10.18590 -10.18509 -10.18017 -10.17833 -10.15991 -10.15650 -10.14865 -1.11350 -1.08343 -1.04898 -1.02022 -0.94893 -0.93111 -0.92146 -0.86015 -0.79191 -0.76502 -0.76069 -0.73545 -0.72347 -0.69319 -0.65339 -0.64192 -0.62802 -0.59475 -0.59081 -0.57968 -0.55145 -0.54520 -0.54066 -0.52293 -0.50826 -0.49049 -0.48734 -0.48056 -0.46446 -0.45760 -0.45477 -0.45141 -0.44510 -0.43873 -0.43252 -0.41834 -0.41767 -0.41073 -0.38215 -0.37975 -0.37215 -0.37018 -0.36564 -0.36268 -0.34676 -0.34005 -0.33499 -0.32513 -0.32370 -0.31559 -0.30644 -0.29954 -0.28392 -0.27229 -0.25358 -0.23216 -0.04699 -0.02386 -0.00472 -0.00016 0.01302 0.01618 0.02074 0.02441 0.02917 0.03029 0.03688 0.04040 0.04482 0.04741 0.05233 0.05337 0.05550 0.06418 0.06688 0.06946 0.07242 0.07606 0.07788 0.08018 0.08410 0.08703 0.08995 0.09979 0.10056 0.10510 0.11079 0.11143 0.11966 0.12231 0.12706 0.12878 0.13179 0.13557 0.14013 0.14425 0.14587 0.14739 0.15164 0.15491 0.15601 0.15723 0.16074 0.16582 0.16934 0.17322 0.17582 0.17645 0.17817 0.18380 0.18608 0.18933 0.19049 0.19314 0.19614 0.19808 0.20187 0.20392 0.20601 0.20845 0.20923 0.21450 0.21547 0.21792 0.22240 0.22333 0.22622 0.23061 0.23469 0.23676 0.24202 0.24281 0.24508 0.24661 0.25121 0.25454 0.25583 0.26243 0.26518 0.26830 0.27069 0.27747 0.27941 0.27989 0.28401 0.28471 0.28914 0.29251 0.29607 0.29729 0.29974 0.30416 0.30559 0.30913 0.31241 0.31690 0.32151 0.32388 0.32844 0.33349 0.33989 0.34169 0.34207 0.34588 0.34769 0.35384 0.35581 0.36336 0.36808 0.36945 0.37295 0.37600 0.38367 0.38578 0.39503 0.39630 0.40399 0.40429 0.40763 0.40922 0.41528 0.42065 0.42370 0.42574 0.43154 0.43282 0.43483 0.44324 0.44692 0.44887 0.45240 0.45698 0.46445 0.47099 0.47194 0.48083 0.48165 0.49147 0.49502 0.49726 0.50604 0.50753 0.50939 0.51561 0.51626 0.52183 0.52629 0.53135 0.53727 0.53910 0.54265 0.54616 0.55300 0.55780 0.56262 0.56753 0.57287 0.57583 0.58040 0.58445 0.58640 0.58762 0.59184 0.59782 0.60491 0.60672 0.61122 0.61292 0.61760 0.62028 0.62404 0.62986 0.63380 0.63592 0.63762 0.64204 0.64383 0.64654 0.65639 0.66017 0.66221 0.66658 0.66931 0.67503 0.67669 0.67869 0.68873 0.68907 0.69481 0.69990 0.70123 0.71016 0.71424 0.72444 0.72517 0.72676 0.72959 0.73396 0.73505 0.74088 0.74535 0.75010 0.75358 0.75735 0.75805 0.76568 0.77442 0.77499 0.78290 0.78501 0.79662 0.79937 0.80690 0.81503 0.81771 0.82176 0.82694 0.83156 0.84247 0.84493 0.85113 0.85296 0.86279 0.86514 0.87218 0.87382 0.88185 0.88832 0.89455 0.89961 0.90640 0.90804 0.91412 0.91939 0.92744 0.93519 0.95164 0.95858 0.96000 0.96343 0.97041 0.97595 0.98468 0.98903 0.99292 1.00044 1.00295 1.01311 1.02064 1.02611 1.02993 1.03404 1.03450 1.04122 1.05147 1.05255 1.05996 1.06669 1.07284 1.07844 1.08036 1.08633 1.09445 1.09948 1.10487 1.10590 1.11015 1.11405 1.11560 1.12194 1.13261 1.13461 1.14144 1.14781 1.15107 1.15814 1.16065 1.16358 1.16989 1.17362 1.17824 1.18226 1.18982 1.19184 1.19746 1.20372 1.20787 1.21517 1.21632 1.22065 1.22807 1.23119 1.23335 1.24111 1.24346 1.24949 1.25099 1.25753 1.26169 1.26471 1.27416 1.27737 1.28517 1.29161 1.29509 1.29579 1.30273 1.30793 1.31253 1.31901 1.32517 1.33121 1.33625 1.33768 1.34179 1.35019 1.35427 1.36331 1.36571 1.37010 1.37403 1.37772 1.38289 1.38969 1.39290 1.39767 1.40750 1.41083 1.41983 1.42660 1.43152 1.43993 1.44107 1.44276 1.45075 1.45489 1.45576 1.46146 1.46686 1.47576 1.48163 1.48663 1.49217 1.49532 1.49883 1.50101 1.50677 1.51712 1.52411 1.53127 1.53254 1.54453 1.55114 1.56186 1.56850 1.57441 1.59106 1.59289 1.59547 1.61202 1.61880 1.63432 1.63557 1.64223 1.64977 1.65747 1.65950 1.67083 1.68049 1.69730 1.70603 1.72668 1.73188 1.73684 1.74270 1.76292 1.76666 1.77851 1.78997 1.79228 1.80603 1.81177 1.81846 1.83603 1.83997 1.85207 1.86760 1.87378 1.88792 1.89717 1.89906 1.90538 1.91263 1.91959 1.92730 1.94223 1.95286 1.95823 1.96542 1.96664 1.97682 1.98146 1.99155 1.99741 2.00830 2.01319 2.01928 2.02456 2.02714 2.03376 2.03983 2.05136 2.06204 2.06973 2.08134 2.09054 2.09680 2.10669 2.11360 2.12682 2.12997 2.14197 2.15040 2.16401 2.17680 2.18312 2.20494 2.21780 2.22133 2.23123 2.25450 2.26146 2.29799 2.31013 2.31426 2.31823 2.34047 2.34809 2.35483 2.37165 2.37924 2.40325 2.40970 2.41395 2.41988 2.42708 2.44789 2.46211 2.47123 2.48489 2.50184 2.51376 2.54134 2.54329 2.56219 2.57794 2.59084 2.59581 2.60623 2.62114 2.63164 2.64162 2.68079 2.68460 2.70409 2.72066 2.72307 2.74017 2.74248 2.75680 2.75819 2.77151 2.77527 2.78710 2.79569 2.80017 2.80610 2.81343 2.83085 2.83220 2.84466 2.85578 2.85927 2.86175 2.86921 2.87806 2.89307 2.89521 2.89846 2.90125 2.90446 2.91493 2.92250 2.92678 2.93331 2.94531 2.94575 2.95389 2.96439 2.97080 2.97191 2.98653 2.98731 3.00773 3.02358 3.03132 3.03905 3.04446 3.05447 3.05649 3.06974 3.08039 3.08584 3.09304 3.10068 3.11066 3.14225 3.14446 3.14996 3.16534 3.17230 3.18894 3.19469 3.19952 3.20985 3.21340 3.21844 3.22629 3.23911 3.24656 3.25108 3.25686 3.26204 3.27155 3.28275 3.28968 3.29720 3.30450 3.30726 3.31940 3.32192 3.33170 3.33905 3.34576 3.35006 3.35852 3.37153 3.37978 3.38662 3.39009 3.40936 3.41264 3.43671 3.44322 3.44881 3.46697 3.47960 3.48335 3.50050 3.50654 3.52150 3.52925 3.53263 3.53728 3.55785 3.56628 3.57954 3.58972 3.59466 3.60470 3.60775 3.61445 3.62797 3.63242 3.63781 3.65034 3.65957 3.67059 3.67237 3.67379 3.68730 3.69318 3.70816 3.71826 3.72872 3.73284 3.75286 3.76645 3.77286 3.79094 3.79454 3.80566 3.81589 3.82669 3.83585 3.84460 3.85821 3.86283 3.87780 3.88316 3.89292 3.90150 3.90486 3.91398 3.92111 3.94536 3.95794 3.97991 3.99143 4.00520 4.01340 4.02843 4.03670 4.05718 4.06061 4.09328 4.10881 4.12194 4.12666 4.13028 4.13811 4.14522 4.16020 4.16895 4.18313 4.18994 4.20924 4.22517 4.23032 4.23320 4.23978 4.25263 4.25743 4.27670 4.28746 4.29423 4.29594 4.30122 4.31193 4.31810 4.32521 4.33555 4.34212 4.34706 4.35792 4.36846 4.37681 4.38549 4.38793 4.40502 4.41115 4.41642 4.42440 4.42467 4.44983 4.45338 4.46756 4.46978 4.47711 4.48448 4.49244 4.49863 4.50739 4.51062 4.51254 4.52842 4.56058 4.56265 4.57447 4.57698 4.58258 4.60873 4.61346 4.62098 4.62813 4.63420 4.65628 4.67269 4.68100 4.69971 4.70944 4.71586 4.72443 4.74400 4.75209 4.76656 4.77766 4.78793 4.80766 4.82138 4.83056 4.83278 4.85648 4.86615 4.88272 4.92093 4.95766 4.97504 4.99107 5.00322 5.03264 5.06759 5.07714 5.08373 5.09640 5.12040 5.13750 5.14105 5.14941 5.16126 5.16875 5.20392 5.21272 5.23505 5.27020 5.28997 5.30549 5.33342 5.34968 5.37060 5.38808 5.39547 5.46318 5.47086 5.47732 5.51948 5.53466 5.57162 5.58079 5.59002 5.59969 5.62990 5.65080 5.65845 5.67469 5.68432 5.71388 5.72567 5.73665 5.76324 5.78836 5.79998 5.80232 5.81868 5.83253 5.85574 5.86879 5.88974 5.93961 5.97249 5.98190 5.98237 6.02977 6.08079 6.11612 6.15828 6.25082 6.30028 6.30550 6.31323 6.36063 6.41882 6.49882 6.56524 6.66648 6.71121 6.80059 6.92416 6.99674 7.07785 7.08698 7.10749 7.12720 7.16354 7.17538 7.20492 7.21450 7.22367 7.24785 7.25337 7.26195 7.27878 7.29834 7.31598 7.32139 7.34383 7.35886 7.36871 7.37384 7.38611 7.38677 7.38971 7.41410 7.42621 7.43744 7.47843 7.48645 7.50306 7.50741 7.53253 7.56042 7.57660 7.59151 7.63496 7.64701 7.64962 7.69901 7.71768 7.77251 7.83312 7.85178 7.88335 7.92025 7.93013 7.94261 7.95294 7.96059 7.97386 8.00041 8.02745 8.05475 8.08199 8.09540 8.15692 8.16798 8.18722 8.22072 8.23179 8.23606 8.27413 8.29304 8.34956 8.37557 8.38438 8.40709 8.53367 8.53668 8.56877 8.66439 8.67686 9.37779 10.38154 10.38476 10.42340 10.46958 10.54065 10.58527 10.62821 10.68386 10.73934 10.78088 10.86325 10.96685 11.06390 11.16734 11.19527 11.34359 11.36583 11.52206 11.54341 11.87899 14.37008 14.40506 14.42449 14.45747 14.50431 14.51675 14.53387 14.65200 14.67910 14.78670 14.87966 14.98195 15.06441 15.10922 15.19819 24.11098 24.24640 24.30532 24.38357 24.49474 24.54317 24.93983 25.03372 25.12847 25.18314 25.25213 25.39717 25.42813 25.80650 36.07534 36.19150 36.24640 36.38018 50.21347 50.45726 50.47165 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.838465 -0.555594 -0.780067 -1.017697 -0.747516 -1.003238 -1.089061 -0.196169 0.018233 0.449539 -0.290915 0.196229 1.525213 1.060798 -0.000305 0.113316 -0.530224 -0.501143 -0.261259 1.143800 -0.015032 0.150327 0.176723 0.143672 0.180152 0.168540 0.198377 0.357209 0.187963 0.172610 0.156747 0.154692 0.146248 0.156816 0.157800 0.164241 0.159970 0.164859 0.322612 -0.00000 0.2116 2.5037 0.3380 2.5353 -99.7082 -128.2207 -125.9520 0.5884 5.9585 -0.2140 18.2521 -10.2604 -7.9917 0.5884 5.9585 -0.2140 36.4127 72.9216 -9.5689 -42.3059 17.8442 6.0660 -16.7517 12.6092 -4.1028 -2.2363 -4774.1653 -3681.0245 -687.6699 -70.3503 169.4047 -256.8473 -35.2173 20.3113 21.0851 -1255.6834 -1030.6775 -750.1239 66.2506 17.7976 7.3937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4819563 RMSD=3.775e-09 Dipole=0.0376413,0.9893305,-0.1213189 Quadrupole=13.168014,-7.1952371,-5.9727769,-3.0526612,4.3322339,-0.3915422 PG=C01 [X(C14H18N4O3)] 0 -0.4053069095 -2.6221193664 0.7162923544 0 2.5436169187 2.8625320873 0.2631128971 0 0.4854839217 3.5440798106 -0.3805714283 0 -0.7305182755 -0.3746898606 0.3792404512 0 1.3194744794 -1.1966397569 1.1840867014 0 -1.4115772472 1.6231547255 -0.283101516 0 0.9161986723 1.3499686176 0.2994297057 0 3.2778756083 -2.3711805717 0.1885092053 0 2.3456498571 -2.2215460729 1.3934912048 0 -2.1187754781 -0.4702699422 0.1071138891 0 2.5855401157 -2.8683172614 -1.0836336455 0 -2.5312862016 0.8022259537 -0.3084519143 0 -0.3233828919 0.9378529116 0.1320727111 0 0.0856518448 -1.4964075683 0.7657621069 0 -3.0368702132 -1.5119504857 0.2041152919 0 -3.8457019393 1.0866503168 -0.649228233 0 3.5552166905 -3.0035900994 -2.2593045181 0 -4.3624689266 -1.2325396041 -0.1372764386 0 -4.7633933711 0.040848828 -0.5592055705 0 1.2286210473 2.6464975246 0.0246671925 0 3.0269437241 4.2020865284 0.0200404794 0 4.0732403481 -3.0707808391 0.4708120903 0 3.7623656536 -1.4070741357 -0.0084869804 0 2.9197756836 -1.9316209944 2.2756163802 0 1.847096206 -3.1642669395 1.6179515819 0 2.1113671484 -3.8352960027 -0.8800462334 0 1.7793289512 -2.1786985305 -1.357712974 0 1.6221271286 -0.2317015037 1.0389985574 0 -2.7415673805 -2.4963340014 0.5284813211 0 -4.1355980455 2.080220452 -0.9669880413 0 4.0181859177 -2.0404152171 -2.4982963269 0 4.3591124254 -3.7100048789 -2.0274565505 0 3.0447884479 -3.3610833317 -3.1584455475 0 -5.0956078829 -2.0276966655 -0.0719513242 0 -5.8005496314 0.2191915167 -0.8167754014 0 2.5083579982 4.9170112042 0.6605193264 0 4.0860491641 4.1739810846 0.2672371929 0 2.8909963023 4.472570747 -1.0281248469 0 -1.3536021685 2.6063140043 -0.5233508982